Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_mi n_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.77112 2.49867 -1.68514 C 0.47045 3.03054 -0.28653 C -0.98789 0.98229 -0.77105 C -0.09569 1.28 -1.97302 H 1.85555 2.22875 -1.75676 H 0.54744 0.38938 -2.19023 C -1.00483 3.41305 -0.20515 H -1.23019 3.81626 0.81497 C -1.87218 2.19502 -0.49407 H -2.53989 1.97873 0.37849 H -1.62632 0.08557 -0.98315 H 1.10891 3.92723 -0.07443 C -0.10932 0.71692 0.4484 H -0.75717 0.48499 1.33187 H 0.53287 -0.18042 0.25771 C 0.75851 1.93489 0.73617 H 0.55318 2.32258 1.76648 H 1.84259 1.65787 0.69118 C -0.1794 2.57903 -4.00581 H -0.81518 2.76101 -4.90606 H 0.78427 2.12689 -4.34492 O 0.40591 3.4612 -2.90124 O -0.97268 1.5306 -3.21386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(1,22) 1.5933 estimate D2E/DX2 ! ! R5 R(2,7) 1.5262 estimate D2E/DX2 ! ! R6 R(2,12) 1.121 estimate D2E/DX2 ! ! R7 R(2,16) 1.5262 estimate D2E/DX2 ! ! R8 R(3,4) 1.5262 estimate D2E/DX2 ! ! R9 R(3,9) 1.5262 estimate D2E/DX2 ! ! R10 R(3,11) 1.121 estimate D2E/DX2 ! ! R11 R(3,13) 1.5262 estimate D2E/DX2 ! ! R12 R(4,6) 1.1198 estimate D2E/DX2 ! ! R13 R(4,23) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.1198 estimate D2E/DX2 ! ! R15 R(7,9) 1.5229 estimate D2E/DX2 ! ! R16 R(9,10) 1.1198 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,20) 1.117 estimate D2E/DX2 ! ! R23 R(19,21) 1.1172 estimate D2E/DX2 ! ! R24 R(19,22) 1.53 estimate D2E/DX2 ! ! R25 R(19,23) 1.5348 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.474 estimate D2E/DX2 ! ! A3 A(2,1,22) 116.3432 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A5 A(4,1,22) 102.0444 estimate D2E/DX2 ! ! A6 A(5,1,22) 108.5881 estimate D2E/DX2 ! ! A7 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A10 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A11 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A12 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A13 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A14 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A15 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A16 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A17 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A18 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A20 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A21 A(1,4,23) 110.2561 estimate D2E/DX2 ! ! A22 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A23 A(3,4,23) 109.4746 estimate D2E/DX2 ! ! A24 A(6,4,23) 107.4686 estimate D2E/DX2 ! ! A25 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A26 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A27 A(8,7,9) 110.2543 estimate D2E/DX2 ! ! A28 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A29 A(3,9,10) 109.4759 estimate D2E/DX2 ! ! A30 A(7,9,10) 110.2576 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(20,19,21) 108.1957 estimate D2E/DX2 ! ! A44 A(20,19,22) 134.8804 estimate D2E/DX2 ! ! A45 A(20,19,23) 103.4715 estimate D2E/DX2 ! ! A46 A(21,19,22) 97.0362 estimate D2E/DX2 ! ! A47 A(21,19,23) 109.0264 estimate D2E/DX2 ! ! A48 A(22,19,23) 102.6546 estimate D2E/DX2 ! ! A49 A(1,22,19) 106.8811 estimate D2E/DX2 ! ! A50 A(4,23,19) 103.4488 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.2401 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 58.7508 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -61.7415 estimate D2E/DX2 ! ! D7 D(22,1,2,7) 55.7096 estimate D2E/DX2 ! ! D8 D(22,1,2,12) -64.7797 estimate D2E/DX2 ! ! D9 D(22,1,2,16) 174.7281 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D11 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D12 D(2,1,4,23) 120.8008 estimate D2E/DX2 ! ! D13 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D14 D(5,1,4,6) 0.0547 estimate D2E/DX2 ! ! D15 D(5,1,4,23) -118.4515 estimate D2E/DX2 ! ! D16 D(22,1,4,3) -123.9757 estimate D2E/DX2 ! ! D17 D(22,1,4,6) 115.2788 estimate D2E/DX2 ! ! D18 D(22,1,4,23) -3.2274 estimate D2E/DX2 ! ! D19 D(2,1,22,19) -140.1429 estimate D2E/DX2 ! ! D20 D(4,1,22,19) -20.569 estimate D2E/DX2 ! ! D21 D(5,1,22,19) 95.8695 estimate D2E/DX2 ! ! D22 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D23 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D24 D(12,2,7,8) -58.817 estimate D2E/DX2 ! ! D25 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D26 D(16,2,7,8) 61.6732 estimate D2E/DX2 ! ! D27 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D28 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D29 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D30 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D31 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D32 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D33 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D34 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D35 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D36 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D37 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D38 D(9,3,4,6) -179.3038 estimate D2E/DX2 ! ! D39 D(9,3,4,23) -61.7392 estimate D2E/DX2 ! ! D40 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D41 D(11,3,4,6) -58.8127 estimate D2E/DX2 ! ! D42 D(11,3,4,23) 58.7519 estimate D2E/DX2 ! ! D43 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D44 D(13,3,4,6) 61.6755 estimate D2E/DX2 ! ! D45 D(13,3,4,23) 179.24 estimate D2E/DX2 ! ! D46 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D47 D(4,3,9,10) 179.2366 estimate D2E/DX2 ! ! D48 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D49 D(11,3,9,10) 58.7461 estimate D2E/DX2 ! ! D50 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D51 D(13,3,9,10) -61.744 estimate D2E/DX2 ! ! D52 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D53 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D54 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D55 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D56 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D57 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D58 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D59 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D60 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D61 D(1,4,23,19) 25.4669 estimate D2E/DX2 ! ! D62 D(3,4,23,19) 146.4539 estimate D2E/DX2 ! ! D63 D(6,4,23,19) -94.7327 estimate D2E/DX2 ! ! D64 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D65 D(2,7,9,10) 120.8031 estimate D2E/DX2 ! ! D66 D(8,7,9,3) -120.6921 estimate D2E/DX2 ! ! D67 D(8,7,9,10) 0.0593 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 120.7941 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D77 D(20,19,22,1) 160.4807 estimate D2E/DX2 ! ! D78 D(21,19,22,1) -74.9818 estimate D2E/DX2 ! ! D79 D(23,19,22,1) 36.3869 estimate D2E/DX2 ! ! D80 D(20,19,23,4) 179.9944 estimate D2E/DX2 ! ! D81 D(21,19,23,4) 65.0169 estimate D2E/DX2 ! ! D82 D(22,19,23,4) -37.1188 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771115 2.498671 -1.685136 2 6 0 0.470454 3.030541 -0.286528 3 6 0 -0.987894 0.982290 -0.771054 4 6 0 -0.095686 1.280004 -1.973016 5 1 0 1.855552 2.228747 -1.756755 6 1 0 0.547440 0.389383 -2.190229 7 6 0 -1.004829 3.413046 -0.205148 8 1 0 -1.230186 3.816261 0.814966 9 6 0 -1.872177 2.195018 -0.494071 10 1 0 -2.539892 1.978727 0.378488 11 1 0 -1.626323 0.085571 -0.983153 12 1 0 1.108907 3.927232 -0.074427 13 6 0 -0.109325 0.716923 0.448400 14 1 0 -0.757167 0.484995 1.331871 15 1 0 0.532866 -0.180417 0.257711 16 6 0 0.758506 1.934886 0.736171 17 1 0 0.553180 2.322576 1.766484 18 1 0 1.842588 1.657865 0.691183 19 6 0 -0.179400 2.579026 -4.005811 20 1 0 -0.815179 2.761011 -4.906056 21 1 0 0.784269 2.126895 -4.344918 22 8 0 0.405912 3.461202 -2.901241 23 8 0 -0.972676 1.530600 -3.213858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 C 2.486046 1.526235 2.495819 2.915779 3.462922 8 H 3.462913 2.173206 3.256618 3.936056 4.319228 9 C 2.915105 2.495815 1.526232 2.486051 3.935921 10 H 3.935944 3.257413 2.173253 3.462936 4.893026 11 H 3.473261 3.681658 1.121018 2.179300 4.161144 12 H 2.179283 1.121010 3.681650 3.473255 2.504507 13 C 2.915781 2.495815 1.526228 2.486061 3.317991 14 H 3.936098 3.256696 2.173207 3.462928 4.405291 15 H 3.317970 3.257351 2.173236 2.739351 3.407586 16 C 2.486110 1.526220 2.495813 2.915169 2.739443 17 H 3.462974 2.173228 3.257357 3.935968 3.757419 18 H 2.738960 2.173226 3.256712 3.316270 2.513658 19 C 2.509077 3.802530 3.696874 2.413861 3.053191 20 H 3.599927 4.802659 4.504656 3.363596 4.163437 21 H 2.685671 4.169602 4.150082 2.667858 2.802964 22 O 1.593346 2.650728 3.553224 2.422980 2.220417 23 O 2.512959 3.591895 2.503631 1.540000 3.257213 6 7 8 9 10 6 H 0.000000 7 C 3.936067 0.000000 8 H 4.892305 1.119822 0.000000 9 C 3.462920 1.522945 2.180404 0.000000 10 H 4.319252 2.180440 2.298341 1.119814 0.000000 11 H 2.504911 3.473274 4.160313 2.179314 2.504538 12 H 4.160317 2.179301 2.504934 3.473259 4.161194 13 C 2.738792 2.915156 3.316112 2.486094 2.739469 14 H 3.757170 3.316209 3.404155 2.738884 2.513619 15 H 2.513422 3.935952 4.403671 3.462961 3.757436 16 C 3.316165 2.486039 2.738737 2.915761 3.318025 17 H 4.403731 2.739316 2.513340 3.317942 3.407617 18 H 3.404261 3.462925 3.757118 3.936095 4.405322 19 C 2.935843 3.977683 5.086727 3.917304 5.015412 20 H 3.854487 4.749700 5.832313 4.572002 5.613645 21 H 2.778078 4.689643 5.791061 4.678714 5.777764 22 O 3.156207 3.043259 4.075914 3.547870 4.651034 23 O 2.158923 3.549222 4.639179 2.940713 3.944862 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 C 4.177004 4.351226 4.828284 5.762779 5.128300 20 H 4.817168 5.329804 5.774662 6.640432 6.093743 21 H 4.612962 4.645825 5.075670 6.107191 5.154714 22 O 4.382229 2.949959 4.360806 5.303753 4.822497 23 O 2.737044 4.464623 3.849621 4.669409 4.152833 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 C 4.876574 5.824245 5.196030 0.000000 20 H 5.915547 6.825498 6.293627 1.117038 0.000000 21 H 5.084781 6.118899 5.167431 1.117173 1.809755 22 O 3.960396 4.806851 4.268674 1.530000 2.449615 23 O 4.331648 5.268707 4.815731 1.534820 2.098154 21 22 23 21 H 0.000000 22 O 2.001933 0.000000 23 O 2.172952 2.392794 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.445431 0.834755 -0.608498 2 6 0 0.846945 1.279255 0.070893 3 6 0 0.728444 -1.278005 0.013863 4 6 0 -0.515548 -0.686184 -0.643109 5 1 0 -0.481810 1.248298 -1.648523 6 1 0 -0.586626 -1.047045 -1.700807 7 6 0 0.878044 0.726563 1.493200 8 1 0 1.818169 1.059363 2.002523 9 6 0 0.806796 -0.794337 1.459308 10 1 0 1.710101 -1.235887 1.952318 11 1 0 0.676589 -2.397544 -0.011127 12 1 0 0.898806 2.398787 0.095848 13 6 0 1.966063 -0.799012 -0.739952 14 1 0 2.882546 -1.239759 -0.271111 15 1 0 1.922268 -1.162010 -1.798396 16 6 0 2.036181 0.721957 -0.706593 17 1 0 2.988763 1.055642 -0.221567 18 1 0 2.027249 1.133419 -1.748042 19 6 0 -2.736733 0.010057 -0.004120 20 1 0 -3.648182 -0.347084 0.533919 21 1 0 -3.004930 0.169579 -1.076826 22 8 0 -1.802153 1.213275 0.136335 23 8 0 -1.771785 -1.179033 0.098894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0592404 1.0583868 0.9524342 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0308606352 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.505494970971E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0014 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14090 -1.05991 -0.98936 -0.96164 -0.94495 Alpha occ. eigenvalues -- -0.92002 -0.84821 -0.78062 -0.76258 -0.74193 Alpha occ. eigenvalues -- -0.65274 -0.61858 -0.60755 -0.58707 -0.57336 Alpha occ. eigenvalues -- -0.56804 -0.54910 -0.50516 -0.49526 -0.48702 Alpha occ. eigenvalues -- -0.47985 -0.47665 -0.47052 -0.45871 -0.44366 Alpha occ. eigenvalues -- -0.41241 -0.41137 -0.37347 -0.35843 -0.32145 Alpha virt. eigenvalues -- -0.00355 0.04048 0.06473 0.10357 0.12197 Alpha virt. eigenvalues -- 0.12548 0.12709 0.13156 0.13794 0.14263 Alpha virt. eigenvalues -- 0.15286 0.15475 0.16617 0.17676 0.18214 Alpha virt. eigenvalues -- 0.18720 0.18794 0.19102 0.19689 0.19997 Alpha virt. eigenvalues -- 0.20324 0.21013 0.21098 0.21180 0.21536 Alpha virt. eigenvalues -- 0.22200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877816 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.134393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127345 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.917287 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.881630 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883385 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.137395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861282 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.125044 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862045 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853479 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853722 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.285827 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.857907 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.280676 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854422 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858581 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786289 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.842690 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.908739 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.487669 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.466975 Mulliken charges: 1 1 C 0.122184 2 C -0.134393 3 C -0.127345 4 C 0.082713 5 H 0.118370 6 H 0.116615 7 C -0.137395 8 H 0.138718 9 C -0.125044 10 H 0.137955 11 H 0.146521 12 H 0.146278 13 C -0.285827 14 H 0.144598 15 H 0.142093 16 C -0.280676 17 H 0.145578 18 H 0.141419 19 C 0.213711 20 H 0.157310 21 H 0.091261 22 O -0.487669 23 O -0.466975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240554 2 C 0.011885 3 C 0.019177 4 C 0.199328 7 C 0.001323 9 C 0.012911 13 C 0.000864 16 C 0.006321 19 C 0.462282 22 O -0.487669 23 O -0.466975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9693 Y= -0.2080 Z= -3.1803 Tot= 4.3559 N-N= 3.810308606352D+02 E-N=-6.868978712024D+02 KE=-3.706170636799D+01 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 -0.006445812 0.017190942 -0.056375417 2 6 -0.012885348 0.051787255 -0.031855950 3 6 -0.040595022 0.004403798 -0.033924313 4 6 -0.020308063 -0.014761114 -0.035942351 5 1 -0.005213046 0.011432726 -0.009568513 6 1 -0.006684104 0.003170009 -0.007977881 7 6 -0.051550802 -0.133865053 0.031338028 8 1 -0.008574919 0.022426983 -0.031020458 9 6 0.097718901 0.074953263 0.081302997 10 1 -0.016912166 0.010944284 -0.033801389 11 1 0.000693462 0.001978775 -0.001132630 12 1 -0.001352768 -0.000774549 -0.001475114 13 6 0.002712701 -0.013054394 0.012456224 14 1 0.004778882 -0.001278795 -0.004975750 15 1 -0.005239508 0.003670953 0.003072091 16 6 0.010734468 -0.003192281 0.013279319 17 1 0.003816079 -0.002223106 -0.005445790 18 1 -0.005770196 0.002714069 0.002957906 19 6 0.015859798 -0.047698876 0.060172060 20 1 0.003407723 0.024145536 0.029275137 21 1 -0.009069905 -0.004574531 -0.003863127 22 8 -0.016068246 -0.040276000 0.009181903 23 8 0.066947891 0.032880108 0.014323014 ------------------------------------------------------------------- Cartesian Forces: Max 0.133865053 RMS 0.033013631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100386573 RMS 0.015577381 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00431 0.00678 0.00734 0.00825 0.02063 Eigenvalues --- 0.02212 0.02808 0.02946 0.03327 0.03742 Eigenvalues --- 0.04327 0.04561 0.04649 0.04733 0.04847 Eigenvalues --- 0.05089 0.05131 0.05302 0.05712 0.06445 Eigenvalues --- 0.07100 0.07643 0.07900 0.07901 0.08077 Eigenvalues --- 0.08199 0.08283 0.09037 0.09463 0.09838 Eigenvalues --- 0.10233 0.10731 0.11333 0.11893 0.12654 Eigenvalues --- 0.16750 0.19004 0.20735 0.23236 0.23904 Eigenvalues --- 0.25863 0.26308 0.27438 0.27469 0.28012 Eigenvalues --- 0.28056 0.28585 0.29768 0.29774 0.29836 Eigenvalues --- 0.29987 0.31461 0.31462 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.31852 0.31866 RFO step: Lambda=-1.20558821D-01 EMin= 4.30614864D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.03702131 RMS(Int)= 0.00135066 Iteration 2 RMS(Cart)= 0.00131515 RMS(Int)= 0.00052713 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00052713 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00283 0.00000 0.00428 0.00414 2.88830 R2 2.87795 -0.00155 0.00000 0.00473 0.00404 2.88200 R3 2.11615 -0.00719 0.00000 -0.00967 -0.00967 2.10648 R4 3.01099 -0.06755 0.00000 -0.11055 -0.11063 2.90036 R5 2.88417 -0.00491 0.00000 -0.01155 -0.01143 2.87274 R6 2.11840 -0.00167 0.00000 -0.00225 -0.00225 2.11615 R7 2.88414 0.01694 0.00000 0.02646 0.02636 2.91050 R8 2.88416 0.00462 0.00000 0.00923 0.00915 2.89331 R9 2.88416 -0.00308 0.00000 -0.00938 -0.00913 2.87503 R10 2.11842 -0.00176 0.00000 -0.00238 -0.00238 2.11604 R11 2.88415 0.01379 0.00000 0.02332 0.02329 2.90744 R12 2.11615 -0.00481 0.00000 -0.00647 -0.00647 2.10968 R13 2.91018 -0.06483 0.00000 -0.09109 -0.09120 2.81897 R14 2.11616 -0.01846 0.00000 -0.02482 -0.02482 2.09134 R15 2.87795 -0.10039 0.00000 -0.15397 -0.15347 2.72448 R16 2.11614 -0.01837 0.00000 -0.02470 -0.02470 2.09145 R17 2.11617 -0.00643 0.00000 -0.00864 -0.00864 2.10753 R18 2.11615 -0.00647 0.00000 -0.00870 -0.00870 2.10745 R19 2.87796 0.01225 0.00000 0.02678 0.02660 2.90456 R20 2.11616 -0.00648 0.00000 -0.00871 -0.00871 2.10745 R21 2.11615 -0.00638 0.00000 -0.00857 -0.00857 2.10758 R22 2.11090 -0.02160 0.00000 -0.02885 -0.02885 2.08204 R23 2.11115 -0.00480 0.00000 -0.00641 -0.00641 2.10474 R24 2.89128 -0.05572 0.00000 -0.08132 -0.08104 2.81024 R25 2.90039 -0.05806 0.00000 -0.08426 -0.08397 2.81642 A1 1.91767 -0.00507 0.00000 -0.00420 -0.00422 1.91344 A2 1.91068 0.00675 0.00000 0.01663 0.01633 1.92701 A3 2.03057 -0.00809 0.00000 -0.02743 -0.02718 2.00339 A4 1.92432 0.00821 0.00000 0.01937 0.01937 1.94369 A5 1.78101 0.00466 0.00000 0.01353 0.01315 1.79416 A6 1.89522 -0.00593 0.00000 -0.01637 -0.01647 1.87875 A7 1.90352 0.00142 0.00000 0.00917 0.00918 1.91270 A8 1.91765 -0.00572 0.00000 -0.00974 -0.00987 1.90778 A9 1.90361 0.00589 0.00000 -0.00253 -0.00249 1.90112 A10 1.91767 0.00837 0.00000 0.01265 0.01270 1.93038 A11 1.90352 -0.01192 0.00000 -0.02365 -0.02365 1.87988 A12 1.91767 0.00189 0.00000 0.01384 0.01391 1.93158 A13 1.90353 -0.00136 0.00000 0.00586 0.00580 1.90933 A14 1.91767 -0.00449 0.00000 -0.00824 -0.00836 1.90930 A15 1.90355 0.00625 0.00000 -0.00267 -0.00261 1.90094 A16 1.91768 0.00793 0.00000 0.01124 0.01128 1.92897 A17 1.90358 -0.01085 0.00000 -0.02295 -0.02290 1.88068 A18 1.91763 0.00244 0.00000 0.01647 0.01650 1.93414 A19 1.91766 -0.00158 0.00000 -0.00044 -0.00066 1.91699 A20 1.92433 0.00965 0.00000 0.02031 0.02020 1.94452 A21 1.92433 -0.01423 0.00000 -0.02907 -0.02933 1.89500 A22 1.91065 0.00479 0.00000 0.01588 0.01571 1.92636 A23 1.91069 0.00191 0.00000 -0.00351 -0.00371 1.90698 A24 1.87568 -0.00043 0.00000 -0.00304 -0.00277 1.87291 A25 1.91064 0.01594 0.00000 0.05624 0.05435 1.96499 A26 1.91766 0.01455 0.00000 0.02711 0.02698 1.94463 A27 1.92430 0.00008 0.00000 0.01781 0.01473 1.93903 A28 1.91767 0.01717 0.00000 0.03107 0.03096 1.94862 A29 1.91071 0.01404 0.00000 0.05473 0.05262 1.96334 A30 1.92436 0.00093 0.00000 0.01899 0.01569 1.94005 A31 1.91065 0.00321 0.00000 0.00328 0.00329 1.91394 A32 1.91069 0.00285 0.00000 0.00452 0.00458 1.91528 A33 1.91766 -0.00942 0.00000 -0.01153 -0.01163 1.90603 A34 1.87565 -0.00308 0.00000 -0.00591 -0.00594 1.86971 A35 1.92434 -0.00022 0.00000 -0.00033 -0.00030 1.92404 A36 1.92436 0.00688 0.00000 0.01021 0.01025 1.93460 A37 1.91767 -0.00524 0.00000 -0.00579 -0.00597 1.91170 A38 1.91068 0.00173 0.00000 0.00092 0.00095 1.91164 A39 1.91069 0.00170 0.00000 0.00339 0.00345 1.91414 A40 1.92436 -0.00121 0.00000 -0.00166 -0.00160 1.92276 A41 1.92433 0.00552 0.00000 0.00871 0.00875 1.93309 A42 1.87561 -0.00239 0.00000 -0.00549 -0.00552 1.87009 A43 1.88837 0.00877 0.00000 0.02373 0.02445 1.91282 A44 2.35411 -0.03837 0.00000 -0.09125 -0.09130 2.26281 A45 1.80592 0.00280 0.00000 0.00761 0.00625 1.81217 A46 1.69360 0.01717 0.00000 0.04759 0.04775 1.74135 A47 1.90287 0.00077 0.00000 0.00331 0.00268 1.90555 A48 1.79166 0.01346 0.00000 0.02019 0.01982 1.81148 A49 1.86543 -0.01090 0.00000 -0.02001 -0.01983 1.84560 A50 1.80552 -0.00073 0.00000 -0.00240 -0.00190 1.80362 D1 -1.03920 0.01591 0.00000 0.03602 0.03612 -1.00308 D2 3.14105 0.00825 0.00000 0.02075 0.02089 -3.12125 D3 1.03806 0.00578 0.00000 0.01131 0.01143 1.04948 D4 3.12833 0.00465 0.00000 0.00411 0.00407 3.13240 D5 1.02539 -0.00300 0.00000 -0.01115 -0.01117 1.01423 D6 -1.07759 -0.00547 0.00000 -0.02060 -0.02063 -1.09822 D7 0.97232 0.01312 0.00000 0.03300 0.03300 1.00531 D8 -1.13062 0.00546 0.00000 0.01773 0.01776 -1.11285 D9 3.04958 0.00299 0.00000 0.00829 0.00830 3.05788 D10 0.00091 0.00028 0.00000 0.00126 0.00129 0.00220 D11 -2.10649 -0.01084 0.00000 -0.03120 -0.03133 -2.13782 D12 2.10837 -0.00747 0.00000 -0.02200 -0.02191 2.08646 D13 2.10836 0.01066 0.00000 0.03163 0.03166 2.14002 D14 0.00095 -0.00045 0.00000 -0.00082 -0.00095 0.00000 D15 -2.06737 0.00291 0.00000 0.00837 0.00846 -2.05891 D16 -2.16378 0.00963 0.00000 0.02776 0.02776 -2.13603 D17 2.01199 -0.00149 0.00000 -0.00470 -0.00485 2.00714 D18 -0.05633 0.00187 0.00000 0.00449 0.00456 -0.05177 D19 -2.44595 0.00340 0.00000 -0.00103 -0.00072 -2.44667 D20 -0.35900 -0.00389 0.00000 -0.01130 -0.01121 -0.37021 D21 1.67324 0.00523 0.00000 0.01047 0.01018 1.68342 D22 -3.12947 0.01485 0.00000 0.05755 0.05830 -3.07117 D23 1.03812 -0.00461 0.00000 -0.01745 -0.01805 1.02007 D24 -1.02655 0.01385 0.00000 0.05908 0.05988 -0.96667 D25 3.14104 -0.00560 0.00000 -0.01593 -0.01647 3.12457 D26 1.07640 0.01388 0.00000 0.06911 0.06981 1.14621 D27 -1.03920 -0.00557 0.00000 -0.00590 -0.00653 -1.04573 D28 -1.03907 -0.00550 0.00000 -0.01114 -0.01123 -1.05030 D29 3.12841 -0.00179 0.00000 -0.00600 -0.00610 3.12231 D30 1.07660 -0.00090 0.00000 -0.00186 -0.00199 1.07461 D31 1.03819 -0.00732 0.00000 -0.01541 -0.01526 1.02294 D32 -1.07751 -0.00361 0.00000 -0.01027 -0.01013 -1.08764 D33 -3.12932 -0.00272 0.00000 -0.00613 -0.00602 -3.13534 D34 3.14114 -0.00331 0.00000 -0.00611 -0.00608 3.13507 D35 1.02544 0.00041 0.00000 -0.00097 -0.00095 1.02449 D36 -1.02637 0.00129 0.00000 0.00317 0.00316 -1.02321 D37 1.03811 -0.01900 0.00000 -0.04194 -0.04200 0.99611 D38 -3.12944 -0.00500 0.00000 -0.00698 -0.00691 -3.13635 D39 -1.07755 -0.00162 0.00000 -0.00345 -0.00325 -1.08081 D40 3.14108 -0.01287 0.00000 -0.02954 -0.02969 3.11138 D41 -1.02647 0.00112 0.00000 0.00542 0.00540 -1.02108 D42 1.02541 0.00451 0.00000 0.00895 0.00905 1.03447 D43 -1.03919 -0.00874 0.00000 -0.01604 -0.01621 -1.05540 D44 1.07644 0.00525 0.00000 0.01892 0.01888 1.09532 D45 3.12833 0.00864 0.00000 0.02245 0.02254 -3.13232 D46 -1.03920 0.00674 0.00000 0.02193 0.02250 -1.01670 D47 3.12827 -0.01423 0.00000 -0.05610 -0.05696 3.07130 D48 3.14103 0.00824 0.00000 0.02149 0.02213 -3.12002 D49 1.02531 -0.01273 0.00000 -0.05653 -0.05733 0.96798 D50 1.03808 0.00713 0.00000 0.00867 0.00940 1.04748 D51 -1.07764 -0.01384 0.00000 -0.06936 -0.07006 -1.14770 D52 -3.12936 -0.00008 0.00000 0.00281 0.00292 -3.12644 D53 -1.07751 -0.00027 0.00000 0.00021 0.00033 -1.07718 D54 1.03819 0.00410 0.00000 0.00843 0.00853 1.04671 D55 1.07656 0.00427 0.00000 0.01076 0.01061 1.08717 D56 3.12840 0.00408 0.00000 0.00816 0.00803 3.13643 D57 -1.03909 0.00845 0.00000 0.01638 0.01622 -1.02286 D58 -1.02642 -0.00021 0.00000 0.00115 0.00115 -1.02528 D59 1.02542 -0.00040 0.00000 -0.00146 -0.00144 1.02398 D60 3.14112 0.00398 0.00000 0.00676 0.00675 -3.13531 D61 0.44448 0.00170 0.00000 0.00525 0.00513 0.44961 D62 2.55610 -0.00805 0.00000 -0.01599 -0.01597 2.54013 D63 -1.65340 -0.00151 0.00000 -0.00069 -0.00084 -1.65423 D64 0.00090 0.00078 0.00000 0.00044 0.00038 0.00128 D65 2.10841 0.02991 0.00000 0.10068 0.10082 2.20923 D66 -2.10647 -0.02847 0.00000 -0.09836 -0.09851 -2.20498 D67 0.00104 0.00066 0.00000 0.00188 0.00193 0.00297 D68 0.00078 0.00003 0.00000 0.00045 0.00047 0.00125 D69 2.10825 -0.00197 0.00000 -0.00320 -0.00319 2.10507 D70 -2.10668 -0.00224 0.00000 -0.00561 -0.00556 -2.11224 D71 -2.10662 0.00225 0.00000 0.00402 0.00401 -2.10262 D72 0.00085 0.00025 0.00000 0.00036 0.00035 0.00120 D73 2.06910 -0.00003 0.00000 -0.00204 -0.00202 2.06708 D74 2.10826 0.00192 0.00000 0.00518 0.00515 2.11341 D75 -2.06745 -0.00008 0.00000 0.00153 0.00150 -2.06595 D76 0.00080 -0.00035 0.00000 -0.00088 -0.00088 -0.00008 D77 2.80092 -0.00222 0.00000 -0.02145 -0.01995 2.78097 D78 -1.30868 0.00233 0.00000 0.00282 0.00182 -1.30686 D79 0.63507 0.01107 0.00000 0.02452 0.02466 0.65973 D80 3.14149 0.02167 0.00000 0.06416 0.06448 -3.07721 D81 1.13476 0.00997 0.00000 0.03196 0.03215 1.16691 D82 -0.64785 -0.01455 0.00000 -0.02952 -0.02986 -0.67771 Item Value Threshold Converged? Maximum Force 0.100387 0.000450 NO RMS Force 0.015577 0.000300 NO Maximum Displacement 0.245437 0.001800 NO RMS Displacement 0.037377 0.001200 NO Predicted change in Energy=-5.930022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.773288 2.488472 -1.708039 2 6 0 0.462905 3.030763 -0.313172 3 6 0 -0.988731 0.976454 -0.778623 4 6 0 -0.090628 1.262605 -1.985153 5 1 0 1.858268 2.249805 -1.799771 6 1 0 0.534446 0.369223 -2.224930 7 6 0 -1.017368 3.361958 -0.212821 8 1 0 -1.284341 3.826189 0.755671 9 6 0 -1.834996 2.204070 -0.476223 10 1 0 -2.556305 2.029284 0.344782 11 1 0 -1.641859 0.094765 -1.002028 12 1 0 1.084470 3.942772 -0.123716 13 6 0 -0.102617 0.703402 0.449135 14 1 0 -0.744757 0.477699 1.332599 15 1 0 0.529924 -0.196315 0.264465 16 6 0 0.770016 1.937692 0.727504 17 1 0 0.565915 2.329842 1.751352 18 1 0 1.852816 1.673677 0.686299 19 6 0 -0.159173 2.562942 -3.928576 20 1 0 -0.812472 2.824993 -4.776176 21 1 0 0.778457 2.097889 -4.309468 22 8 0 0.405265 3.431571 -2.861617 23 8 0 -0.942468 1.541299 -3.177620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528422 0.000000 3 C 2.500945 2.558140 0.000000 4 C 1.525088 2.495657 1.531073 0.000000 5 H 1.114701 2.183325 3.281702 2.192516 0.000000 6 H 2.194410 3.277763 2.186458 1.116397 2.338772 7 C 2.491005 1.520187 2.451853 2.899533 3.467647 8 H 3.477527 2.197270 3.249990 3.938150 4.346408 9 C 2.898517 2.447520 1.521398 2.491194 3.923527 10 H 3.938416 3.248306 2.197221 3.477924 4.912859 11 H 3.472927 3.677586 1.119760 2.176397 4.187061 12 H 2.172993 1.119819 3.677785 3.468298 2.504807 13 C 2.933784 2.513471 1.538553 2.497721 3.360657 14 H 3.948816 3.268814 2.183011 3.471518 4.441603 15 H 3.340371 3.279052 2.183971 2.752147 3.465410 16 C 2.497047 1.540172 2.507108 2.924886 2.769265 17 H 3.469230 2.182695 3.263335 3.941004 3.779822 18 H 2.749932 2.184600 3.272080 3.329056 2.551960 19 C 2.409526 3.698241 3.623164 2.339331 2.949565 20 H 3.470064 4.646218 4.407788 3.279013 4.040134 21 H 2.630592 4.115849 4.104562 2.618291 2.736357 22 O 1.534803 2.580416 3.508516 2.391341 2.152976 23 O 2.449618 3.521171 2.465031 1.491737 3.200715 6 7 8 9 10 6 H 0.000000 7 C 3.925961 0.000000 8 H 4.913510 1.106689 0.000000 9 C 3.469711 1.441735 2.109989 0.000000 10 H 4.348788 2.110750 2.239551 1.106746 0.000000 11 H 2.511398 3.418683 4.140151 2.182417 2.528335 12 H 4.181850 2.182431 2.529462 3.416229 4.139585 13 C 2.769142 2.888404 3.352944 2.471726 2.790956 14 H 3.782081 3.283533 3.440405 2.727786 2.581648 15 H 2.552830 3.909376 4.439975 3.450118 3.805857 16 C 3.351485 2.471333 2.790627 2.882014 3.349518 17 H 4.433490 2.725807 2.579512 3.277542 3.437590 18 H 3.451805 3.449154 3.805243 3.902913 4.436602 19 C 2.862852 3.896378 4.980358 3.854337 4.928755 20 H 3.788647 4.599405 5.641488 4.463261 5.467935 21 H 2.719030 4.648158 5.735659 4.640601 5.726027 22 O 3.130500 3.007466 4.011890 3.495086 4.584572 23 O 2.112500 3.480007 4.561620 2.921201 3.905114 11 12 13 14 15 11 H 0.000000 12 H 4.797026 0.000000 13 C 2.201268 3.497263 0.000000 14 H 2.530200 4.180150 1.115255 0.000000 15 H 2.530884 4.194072 1.115214 1.794440 0.000000 16 C 3.493537 2.200864 1.537026 2.189122 2.196823 17 H 4.177432 2.527118 2.188152 2.307303 2.931483 18 H 4.190008 2.528887 2.195769 2.931800 2.329132 19 C 4.105477 4.234092 4.756621 5.689562 5.066552 20 H 4.731408 5.147155 5.684094 6.544578 6.028133 21 H 4.561753 4.584512 5.036387 6.064496 5.123085 22 O 4.333943 2.866836 4.319946 5.257315 4.790562 23 O 2.704590 4.381995 3.815858 4.638147 4.127371 16 17 18 19 20 16 C 0.000000 17 H 1.115214 0.000000 18 H 1.115284 1.794716 0.000000 19 C 4.788885 5.730765 5.112335 0.000000 20 H 5.795004 6.689824 6.186108 1.101770 0.000000 21 H 5.039526 6.068980 5.127562 1.113779 1.810401 22 O 3.904678 4.745429 4.215840 1.487114 2.348693 23 O 4.282491 5.214574 4.770850 1.490383 2.054301 21 22 23 21 H 0.000000 22 O 2.003560 0.000000 23 O 2.133648 2.342941 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.483093 0.818903 -0.612393 2 6 0 0.802906 1.279426 0.073318 3 6 0 0.723674 -1.277019 0.024435 4 6 0 -0.529788 -0.705154 -0.643389 5 1 0 -0.551552 1.248250 -1.638810 6 1 0 -0.623256 -1.088913 -1.687580 7 6 0 0.870921 0.694384 1.474770 8 1 0 1.749638 1.054062 2.043319 9 6 0 0.825213 -0.746352 1.446664 10 1 0 1.676672 -1.183919 2.002036 11 1 0 0.666920 -2.395339 0.025843 12 1 0 0.821563 2.398418 0.112112 13 6 0 1.964243 -0.793443 -0.746467 14 1 0 2.884582 -1.216046 -0.279373 15 1 0 1.926009 -1.169636 -1.795618 16 6 0 2.010571 0.742613 -0.717570 17 1 0 2.955103 1.089789 -0.236913 18 1 0 1.996277 1.158037 -1.752498 19 6 0 -2.666476 0.001013 -0.004359 20 1 0 -3.534842 -0.298417 0.604064 21 1 0 -2.978171 0.120353 -1.066953 22 8 0 -1.775071 1.183568 0.131536 23 8 0 -1.737175 -1.158927 0.106003 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0886107 1.0845449 0.9787904 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6620759129 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002332 -0.001818 -0.003544 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.926144591818E-02 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231705 0.014642811 -0.036761577 2 6 -0.006003980 0.041953582 -0.022283977 3 6 -0.032127248 -0.000989770 -0.025717875 4 6 -0.014051870 -0.019376931 -0.017217612 5 1 -0.002878392 0.007517802 -0.005816892 6 1 -0.004085629 0.001814578 -0.004426875 7 6 -0.032403746 -0.095976853 0.031098706 8 1 -0.004182399 0.024695537 -0.024609107 9 6 0.069207374 0.047666762 0.064158771 10 1 -0.018826253 0.003959438 -0.029355087 11 1 0.001283909 0.001883904 0.000497207 12 1 -0.001489763 -0.001585310 0.000035224 13 6 0.003733757 -0.005402941 0.006742360 14 1 0.003621190 -0.000801569 -0.004109040 15 1 -0.003727982 0.003805328 0.002212572 16 6 0.005837938 -0.003996719 0.006256828 17 1 0.002842482 -0.001641037 -0.004424099 18 1 -0.005180527 0.001657304 0.001802392 19 6 0.012438594 -0.034749711 0.033005849 20 1 0.002034478 0.021251930 0.020024387 21 1 -0.005897636 -0.003948091 -0.005628528 22 8 -0.011191365 -0.021528594 0.007671587 23 8 0.041278774 0.019148548 0.006844785 ------------------------------------------------------------------- Cartesian Forces: Max 0.095976853 RMS 0.023437525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058367722 RMS 0.010036256 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.98D-02 DEPred=-5.93D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1750D+00 Trust test= 1.01D+00 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00432 0.00684 0.00758 0.00779 0.01801 Eigenvalues --- 0.02135 0.02632 0.02865 0.03189 0.03733 Eigenvalues --- 0.04297 0.04540 0.04647 0.04833 0.04938 Eigenvalues --- 0.05093 0.05231 0.05401 0.05910 0.06509 Eigenvalues --- 0.07186 0.07657 0.07811 0.07861 0.08250 Eigenvalues --- 0.08389 0.08814 0.09115 0.09465 0.09753 Eigenvalues --- 0.10243 0.10661 0.11186 0.11654 0.12835 Eigenvalues --- 0.16741 0.18822 0.20718 0.22713 0.23651 Eigenvalues --- 0.25772 0.26451 0.27397 0.27426 0.27866 Eigenvalues --- 0.28376 0.28760 0.29593 0.29797 0.29822 Eigenvalues --- 0.31039 0.31461 0.31464 0.31496 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31769 0.31849 0.33492 RFO step: Lambda=-2.54115379D-02 EMin= 4.31995923D-03 Quartic linear search produced a step of 1.45839. Iteration 1 RMS(Cart)= 0.07251708 RMS(Int)= 0.02222066 Iteration 2 RMS(Cart)= 0.02072468 RMS(Int)= 0.00540031 Iteration 3 RMS(Cart)= 0.00085144 RMS(Int)= 0.00532015 Iteration 4 RMS(Cart)= 0.00000304 RMS(Int)= 0.00532014 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00532014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88830 0.00330 0.00603 0.01432 0.01925 2.90755 R2 2.88200 0.00482 0.00590 0.05350 0.05563 2.93763 R3 2.10648 -0.00393 -0.01410 0.00335 -0.01075 2.09572 R4 2.90036 -0.04181 -0.16134 -0.00049 -0.16190 2.73845 R5 2.87274 -0.00152 -0.01667 0.01093 -0.00362 2.86912 R6 2.11615 -0.00211 -0.00328 -0.00739 -0.01068 2.10548 R7 2.91050 0.00991 0.03845 -0.00796 0.02941 2.93992 R8 2.89331 0.00390 0.01335 0.01171 0.02437 2.91768 R9 2.87503 -0.00025 -0.01332 0.00869 -0.00210 2.87293 R10 2.11604 -0.00233 -0.00347 -0.00849 -0.01196 2.10408 R11 2.90744 0.00779 0.03397 -0.00600 0.02704 2.93448 R12 2.10968 -0.00279 -0.00944 0.00117 -0.00827 2.10142 R13 2.81897 -0.03517 -0.13301 0.04239 -0.09115 2.72783 R14 2.09134 -0.01017 -0.03619 0.00808 -0.02811 2.06323 R15 2.72448 -0.05837 -0.22381 0.02168 -0.19651 2.52798 R16 2.09145 -0.01013 -0.03602 0.00795 -0.02807 2.06338 R17 2.10753 -0.00518 -0.01260 -0.00831 -0.02091 2.08661 R18 2.10745 -0.00555 -0.01269 -0.01066 -0.02335 2.08410 R19 2.90456 0.00805 0.03879 -0.00348 0.03231 2.93687 R20 2.10745 -0.00516 -0.01271 -0.00796 -0.02066 2.08678 R21 2.10758 -0.00549 -0.01250 -0.01063 -0.02313 2.08445 R22 2.08204 -0.01156 -0.04208 0.01163 -0.03045 2.05159 R23 2.10474 -0.00139 -0.00935 0.01051 0.00116 2.10590 R24 2.81024 -0.03194 -0.11819 0.01494 -0.10254 2.70770 R25 2.81642 -0.03177 -0.12247 0.03165 -0.08971 2.72671 A1 1.91344 -0.00353 -0.00616 0.00498 -0.00142 1.91203 A2 1.92701 0.00415 0.02381 -0.00615 0.01629 1.94330 A3 2.00339 -0.00600 -0.03965 -0.02499 -0.06366 1.93973 A4 1.94369 0.00578 0.02825 -0.00011 0.02811 1.97180 A5 1.79416 0.00353 0.01918 0.01523 0.03332 1.82749 A6 1.87875 -0.00373 -0.02403 0.01248 -0.01269 1.86606 A7 1.91270 0.00319 0.01339 0.00859 0.02174 1.93444 A8 1.90778 -0.00428 -0.01439 0.00249 -0.01261 1.89517 A9 1.90112 0.00176 -0.00363 -0.02337 -0.02690 1.87422 A10 1.93038 0.00549 0.01853 0.01452 0.03222 1.96260 A11 1.87988 -0.00931 -0.03449 -0.01920 -0.05236 1.82752 A12 1.93158 0.00315 0.02029 0.01621 0.03627 1.96785 A13 1.90933 0.00133 0.00846 0.01053 0.01864 1.92797 A14 1.90930 -0.00355 -0.01220 -0.00063 -0.01351 1.89580 A15 1.90094 0.00190 -0.00380 -0.02454 -0.02800 1.87294 A16 1.92897 0.00495 0.01645 0.01304 0.02871 1.95767 A17 1.88068 -0.00853 -0.03339 -0.01849 -0.05063 1.83005 A18 1.93414 0.00384 0.02407 0.01938 0.04315 1.97728 A19 1.91699 -0.00085 -0.00097 0.00360 0.00114 1.91813 A20 1.94452 0.00661 0.02946 -0.00230 0.02732 1.97184 A21 1.89500 -0.01204 -0.04277 -0.02919 -0.07248 1.82253 A22 1.92636 0.00294 0.02291 -0.00402 0.01814 1.94450 A23 1.90698 0.00188 -0.00541 0.00861 0.00170 1.90869 A24 1.87291 0.00118 -0.00404 0.02344 0.02045 1.89336 A25 1.96499 0.00976 0.07926 0.03611 0.08493 2.04992 A26 1.94463 0.00925 0.03934 0.01247 0.04952 1.99415 A27 1.93903 0.00323 0.02148 0.12677 0.11744 2.05647 A28 1.94862 0.01109 0.04515 0.00876 0.05198 2.00060 A29 1.96334 0.00831 0.07675 0.03491 0.08087 2.04421 A30 1.94005 0.00368 0.02288 0.12458 0.11662 2.05667 A31 1.91394 0.00160 0.00480 -0.00403 0.00104 1.91498 A32 1.91528 0.00165 0.00668 -0.00250 0.00441 1.91968 A33 1.90603 -0.00473 -0.01696 0.01912 0.00134 1.90737 A34 1.86971 -0.00173 -0.00866 0.00122 -0.00758 1.86213 A35 1.92404 -0.00047 -0.00043 -0.00407 -0.00391 1.92013 A36 1.93460 0.00381 0.01494 -0.01027 0.00456 1.93917 A37 1.91170 -0.00203 -0.00870 0.01504 0.00537 1.91708 A38 1.91164 0.00061 0.00139 -0.00331 -0.00173 1.90991 A39 1.91414 0.00087 0.00503 -0.00255 0.00283 1.91697 A40 1.92276 -0.00103 -0.00233 -0.00239 -0.00394 1.91882 A41 1.93309 0.00291 0.01276 -0.00863 0.00388 1.93697 A42 1.87009 -0.00129 -0.00805 0.00143 -0.00676 1.86333 A43 1.91282 0.00616 0.03566 0.00069 0.03879 1.95161 A44 2.26281 -0.03073 -0.13315 -0.10407 -0.23616 2.02665 A45 1.81217 0.00575 0.00911 0.05297 0.05441 1.86658 A46 1.74135 0.01411 0.06963 0.04952 0.11743 1.85878 A47 1.90555 0.00089 0.00391 0.01763 0.01686 1.92241 A48 1.81148 0.00657 0.02891 -0.00492 0.02215 1.83363 A49 1.84560 -0.00484 -0.02892 0.02996 0.00089 1.84648 A50 1.80362 0.00169 -0.00277 0.03845 0.03820 1.84183 D1 -1.00308 0.01157 0.05268 0.02393 0.07574 -0.92735 D2 -3.12125 0.00550 0.03046 -0.00092 0.02991 -3.09134 D3 1.04948 0.00319 0.01666 -0.00789 0.00967 1.05916 D4 3.13240 0.00391 0.00593 0.02481 0.02963 -3.12116 D5 1.01423 -0.00215 -0.01629 -0.00004 -0.01620 0.99803 D6 -1.09822 -0.00447 -0.03009 -0.00701 -0.03643 -1.13466 D7 1.00531 0.00996 0.04812 0.03124 0.07837 1.08369 D8 -1.11285 0.00390 0.02591 0.00639 0.03255 -1.08031 D9 3.05788 0.00158 0.01211 -0.00057 0.01231 3.07019 D10 0.00220 0.00038 0.00188 0.00026 0.00225 0.00445 D11 -2.13782 -0.00725 -0.04568 0.00443 -0.04140 -2.17922 D12 2.08646 -0.00510 -0.03195 -0.00477 -0.03645 2.05001 D13 2.14002 0.00708 0.04617 -0.00416 0.04181 2.18183 D14 0.00000 -0.00055 -0.00139 0.00000 -0.00184 -0.00184 D15 -2.05891 0.00160 0.01234 -0.00919 0.00311 -2.05580 D16 -2.13603 0.00716 0.04048 0.01843 0.05890 -2.07713 D17 2.00714 -0.00047 -0.00708 0.02259 0.01525 2.02239 D18 -0.05177 0.00168 0.00665 0.01340 0.02020 -0.03156 D19 -2.44667 0.00194 -0.00105 0.01750 0.01732 -2.42935 D20 -0.37021 -0.00314 -0.01635 0.02064 0.00369 -0.36652 D21 1.68342 0.00350 0.01485 0.03308 0.04637 1.72979 D22 -3.07117 0.01450 0.08502 0.18602 0.27452 -2.79665 D23 1.02007 -0.00475 -0.02632 -0.02124 -0.05029 0.96978 D24 -0.96667 0.01472 0.08732 0.20390 0.29495 -0.67172 D25 3.12457 -0.00453 -0.02402 -0.00336 -0.02986 3.09471 D26 1.14621 0.01599 0.10181 0.22033 0.32455 1.47076 D27 -1.04573 -0.00326 -0.00953 0.01307 -0.00026 -1.04599 D28 -1.05030 -0.00402 -0.01638 0.00182 -0.01551 -1.06581 D29 3.12231 -0.00187 -0.00890 -0.00258 -0.01292 3.10939 D30 1.07461 -0.00117 -0.00291 -0.00088 -0.00537 1.06924 D31 1.02294 -0.00452 -0.02225 -0.01174 -0.03146 0.99148 D32 -1.08764 -0.00237 -0.01477 -0.01614 -0.02887 -1.11651 D33 -3.13534 -0.00167 -0.00878 -0.01444 -0.02132 3.12653 D34 3.13507 -0.00180 -0.00886 0.00362 -0.00452 3.13055 D35 1.02449 0.00036 -0.00139 -0.00077 -0.00193 1.02256 D36 -1.02321 0.00106 0.00461 0.00093 0.00562 -1.01759 D37 0.99611 -0.01388 -0.06126 -0.02062 -0.08107 0.91504 D38 -3.13635 -0.00413 -0.01008 -0.02378 -0.03253 3.11431 D39 -1.08081 0.00018 -0.00475 0.00763 0.00482 -1.07599 D40 3.11138 -0.00917 -0.04331 0.00161 -0.04233 3.06905 D41 -1.02108 0.00057 0.00787 -0.00155 0.00621 -1.01487 D42 1.03447 0.00489 0.01320 0.02986 0.04355 1.07802 D43 -1.05540 -0.00546 -0.02364 0.00977 -0.01507 -1.07047 D44 1.09532 0.00428 0.02754 0.00660 0.03347 1.12880 D45 -3.13232 0.00860 0.03287 0.03801 0.07082 -3.06150 D46 -1.01670 0.00621 0.03281 0.01661 0.05179 -0.96491 D47 3.07130 -0.01409 -0.08308 -0.18461 -0.27139 2.79991 D48 -3.12002 0.00664 0.03227 0.00242 0.03740 -3.08263 D49 0.96798 -0.01366 -0.08361 -0.19879 -0.28579 0.68220 D50 1.04748 0.00434 0.01371 -0.01748 0.00021 1.04769 D51 -1.14770 -0.01596 -0.10217 -0.21870 -0.32298 -1.47067 D52 -3.12644 0.00059 0.00426 0.00428 0.01009 -3.11635 D53 -1.07718 0.00041 0.00049 0.00192 0.00410 -1.07309 D54 1.04671 0.00314 0.01243 -0.00017 0.01342 1.06013 D55 1.08717 0.00278 0.01548 0.01569 0.02913 1.11630 D56 3.13643 0.00259 0.01171 0.01333 0.02313 -3.12362 D57 -1.02286 0.00533 0.02366 0.01125 0.03246 -0.99041 D58 -1.02528 -0.00019 0.00167 -0.00022 0.00136 -1.02391 D59 1.02398 -0.00037 -0.00210 -0.00258 -0.00464 1.01935 D60 -3.13531 0.00236 0.00985 -0.00467 0.00469 -3.13062 D61 0.44961 0.00080 0.00749 -0.04313 -0.03479 0.41482 D62 2.54013 -0.00629 -0.02329 -0.05108 -0.07324 2.46689 D63 -1.65423 -0.00103 -0.00122 -0.03749 -0.03805 -1.69228 D64 0.00128 0.00050 0.00055 0.00144 0.00185 0.00313 D65 2.20923 0.02298 0.14703 0.15172 0.30758 2.51681 D66 -2.20498 -0.02200 -0.14367 -0.15372 -0.30616 -2.51114 D67 0.00297 0.00049 0.00282 -0.00343 -0.00043 0.00254 D68 0.00125 0.00002 0.00068 -0.00057 0.00023 0.00148 D69 2.10507 -0.00116 -0.00465 0.00340 -0.00099 2.10408 D70 -2.11224 -0.00160 -0.00811 -0.00171 -0.00942 -2.12166 D71 -2.10262 0.00134 0.00584 -0.00518 0.00053 -2.10209 D72 0.00120 0.00016 0.00052 -0.00122 -0.00069 0.00052 D73 2.06708 -0.00028 -0.00295 -0.00633 -0.00912 2.05796 D74 2.11341 0.00140 0.00751 0.00230 0.00955 2.12296 D75 -2.06595 0.00022 0.00219 0.00627 0.00833 -2.05763 D76 -0.00008 -0.00022 -0.00128 0.00116 -0.00010 -0.00018 D77 2.78097 -0.00113 -0.02909 -0.06368 -0.08331 2.69766 D78 -1.30686 -0.00041 0.00266 -0.09013 -0.09287 -1.39973 D79 0.65973 0.00721 0.03596 -0.05596 -0.02002 0.63971 D80 -3.07721 0.02002 0.09403 0.15425 0.25175 -2.82546 D81 1.16691 0.00957 0.04689 0.11824 0.16652 1.33344 D82 -0.67771 -0.00932 -0.04355 0.05888 0.01570 -0.66200 Item Value Threshold Converged? Maximum Force 0.058368 0.000450 NO RMS Force 0.010036 0.000300 NO Maximum Displacement 0.550132 0.001800 NO RMS Displacement 0.087615 0.001200 NO Predicted change in Energy=-7.715438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.797679 2.447802 -1.727810 2 6 0 0.464086 3.035138 -0.345394 3 6 0 -0.996032 0.932110 -0.768813 4 6 0 -0.073791 1.185635 -1.980852 5 1 0 1.884249 2.251518 -1.831443 6 1 0 0.528917 0.284360 -2.227915 7 6 0 -1.028981 3.272482 -0.205487 8 1 0 -1.357327 3.972055 0.565771 9 6 0 -1.780863 2.188249 -0.426132 10 1 0 -2.683522 2.062716 0.175265 11 1 0 -1.662275 0.071274 -1.002927 12 1 0 1.058198 3.966817 -0.202640 13 6 0 -0.083083 0.684739 0.462732 14 1 0 -0.704422 0.472557 1.350508 15 1 0 0.543749 -0.206900 0.294339 16 6 0 0.791697 1.944387 0.714441 17 1 0 0.595224 2.343507 1.725150 18 1 0 1.865227 1.694121 0.674411 19 6 0 -0.141605 2.558055 -3.822814 20 1 0 -0.842630 3.056695 -4.485059 21 1 0 0.710781 2.109873 -4.383566 22 8 0 0.432043 3.365878 -2.787723 23 8 0 -0.877262 1.527982 -3.130172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538610 0.000000 3 C 2.536611 2.594986 0.000000 4 C 1.554527 2.526796 1.543970 0.000000 5 H 1.109009 2.199833 3.341562 2.234356 0.000000 6 H 2.236699 3.333897 2.207720 1.112023 2.421534 7 C 2.516793 1.518273 2.407439 2.901592 3.488984 8 H 3.496843 2.241780 3.339598 3.987091 4.383457 9 C 2.900105 2.400736 1.520288 2.517237 3.925805 10 H 3.986069 3.335285 2.239905 3.496972 4.992700 11 H 3.496386 3.706514 1.113430 2.172883 4.244730 12 H 2.168276 1.114170 3.708080 3.489758 2.505516 13 C 2.946627 2.544963 1.552859 2.494412 3.404178 14 H 3.953978 3.287600 2.188092 3.464699 4.471100 15 H 3.346791 3.305512 2.190562 2.738066 3.515637 16 C 2.493602 1.555737 2.533914 2.930764 2.787387 17 H 3.460462 2.186939 3.277802 3.939886 3.784098 18 H 2.734658 2.191238 3.293988 3.326975 2.567168 19 C 2.298576 3.561871 3.563799 2.298034 2.857203 20 H 3.265546 4.341060 4.283442 3.219166 3.889198 21 H 2.678579 4.150158 4.167346 2.691245 2.812547 22 O 1.449126 2.464830 3.469671 2.379152 2.065229 23 O 2.370257 3.438855 2.438275 1.443504 3.136263 6 7 8 9 10 6 H 0.000000 7 C 3.930157 0.000000 8 H 4.996168 1.091812 0.000000 9 C 3.493751 1.337748 2.084519 0.000000 10 H 4.388347 2.084709 2.357301 1.091894 0.000000 11 H 2.519390 3.359271 4.215436 2.197348 2.529214 12 H 4.235844 2.199642 2.534806 3.357606 4.215316 13 C 2.788267 2.835075 3.527147 2.435791 2.956982 14 H 3.789677 3.219633 3.645351 2.694211 2.797613 15 H 2.569693 3.850896 4.599069 3.414621 3.947229 16 C 3.388539 2.434127 2.958352 2.824613 3.518787 17 H 4.457713 2.688568 2.794420 3.209035 3.637467 18 H 3.492369 3.412020 3.947865 3.840485 4.590874 19 C 2.857095 3.792479 4.768339 3.789640 4.763543 20 H 3.829058 4.289059 5.158845 4.255510 5.108375 21 H 2.830619 4.672769 5.678092 4.677148 5.683877 22 O 3.133452 2.968376 3.849054 3.443962 4.492692 23 O 2.082788 3.408824 4.456899 2.926479 3.804528 11 12 13 14 15 11 H 0.000000 12 H 4.818370 0.000000 13 C 2.240166 3.537977 0.000000 14 H 2.572385 4.210577 1.104187 0.000000 15 H 2.574261 4.234567 1.102858 1.770617 0.000000 16 C 3.532687 2.236579 1.554126 2.192997 2.205900 17 H 4.207344 2.562393 2.192102 2.308656 2.924798 18 H 4.229700 2.566254 2.204443 2.924453 2.346196 19 C 4.055648 4.065686 4.677462 5.606187 5.006559 20 H 4.659378 4.772901 5.539289 6.383629 5.951113 21 H 4.606083 4.587928 5.113495 6.128883 5.222847 22 O 4.292561 2.726876 4.244917 5.175695 4.719780 23 O 2.695072 4.273684 3.775016 4.606549 4.093454 16 17 18 19 20 16 C 0.000000 17 H 1.104279 0.000000 18 H 1.103042 1.771627 0.000000 19 C 4.672721 5.600791 4.999878 0.000000 20 H 5.562648 6.414262 5.984081 1.085655 0.000000 21 H 5.101334 6.114274 5.204682 1.114393 1.822048 22 O 3.796727 4.630107 4.103066 1.432851 2.145073 23 O 4.211872 5.138818 4.692941 1.442912 2.043008 21 22 23 21 H 0.000000 22 O 2.049868 0.000000 23 O 2.105107 2.282414 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.532268 0.787768 -0.640979 2 6 0 0.729472 1.298101 0.076582 3 6 0 0.739547 -1.296686 0.045995 4 6 0 -0.525304 -0.766584 -0.663220 5 1 0 -0.630752 1.234724 -1.651144 6 1 0 -0.622041 -1.186508 -1.688355 7 6 0 0.868238 0.657522 1.446092 8 1 0 1.508719 1.159510 2.173996 9 6 0 0.871098 -0.680119 1.429402 10 1 0 1.511904 -1.197624 2.146192 11 1 0 0.685961 -2.408149 0.084792 12 1 0 0.682519 2.410010 0.129763 13 6 0 1.967807 -0.768405 -0.743733 14 1 0 2.897473 -1.146956 -0.283679 15 1 0 1.945918 -1.153721 -1.776858 16 6 0 1.959892 0.785597 -0.725741 17 1 0 2.886474 1.161522 -0.257171 18 1 0 1.934133 1.192300 -1.750744 19 6 0 -2.583436 -0.009078 0.023248 20 1 0 -3.304202 -0.119760 0.827544 21 1 0 -3.078379 0.025662 -0.974598 22 8 0 -1.730206 1.139825 0.094527 23 8 0 -1.693295 -1.142288 0.097273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0975404 1.1193211 1.0107980 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3811889288 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.005365 -0.001543 -0.007511 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.776622118307E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9979 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 0.005616999 -0.002946164 0.002914988 2 6 -0.002339881 0.016769729 -0.009128062 3 6 -0.012593303 0.001104605 -0.013870129 4 6 0.000877823 -0.007055755 0.005840885 5 1 -0.000308517 0.000890121 -0.001102966 6 1 -0.002207373 0.002156104 -0.001578349 7 6 0.012368376 -0.005927966 0.030034040 8 1 0.001023112 0.016139493 -0.017709398 9 6 0.003556752 -0.018379476 0.028103178 10 1 -0.011035090 -0.001103538 -0.021111494 11 1 0.001023602 0.001329468 0.003298803 12 1 -0.002023526 -0.001892631 0.002525927 13 6 0.004109802 0.001972588 -0.000588186 14 1 0.000318701 -0.000700213 -0.000464124 15 1 0.000172901 0.000523162 0.000788933 16 6 0.000924987 -0.003959069 -0.001365915 17 1 0.000936006 -0.000014814 -0.000259953 18 1 -0.000583507 -0.000472093 0.000671378 19 6 0.005421521 -0.013194386 -0.007533663 20 1 -0.002587336 0.009828546 0.006135308 21 1 -0.004298811 -0.000857972 -0.000313895 22 8 -0.001705887 0.008077128 0.000145914 23 8 0.003332648 -0.002286867 -0.005433218 ------------------------------------------------------------------- Cartesian Forces: Max 0.030034040 RMS 0.008383437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019232114 RMS 0.003485638 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.84D-02 DEPred=-7.72D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 8.4853D-01 3.2064D+00 Trust test= 8.87D-01 RLast= 1.07D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00432 0.00658 0.00687 0.00709 0.01249 Eigenvalues --- 0.01608 0.02115 0.02840 0.03180 0.03692 Eigenvalues --- 0.04223 0.04513 0.04634 0.04778 0.05072 Eigenvalues --- 0.05076 0.05113 0.05545 0.06437 0.06585 Eigenvalues --- 0.07534 0.07704 0.07843 0.07929 0.08662 Eigenvalues --- 0.08821 0.08876 0.09236 0.09795 0.10474 Eigenvalues --- 0.10601 0.11069 0.11373 0.12262 0.13855 Eigenvalues --- 0.16900 0.18690 0.20726 0.22872 0.23959 Eigenvalues --- 0.25652 0.26698 0.27326 0.27544 0.27632 Eigenvalues --- 0.28252 0.28575 0.29664 0.29814 0.30018 Eigenvalues --- 0.31246 0.31461 0.31481 0.31573 0.31581 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31650 Eigenvalues --- 0.31802 0.31907 0.38929 RFO step: Lambda=-2.52065114D-02 EMin= 4.31773325D-03 Quartic linear search produced a step of 0.37266. Iteration 1 RMS(Cart)= 0.05986701 RMS(Int)= 0.02617594 Iteration 2 RMS(Cart)= 0.02173631 RMS(Int)= 0.00570370 Iteration 3 RMS(Cart)= 0.00104313 RMS(Int)= 0.00558570 Iteration 4 RMS(Cart)= 0.00000343 RMS(Int)= 0.00558570 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00558570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90755 0.00197 0.00718 0.00319 0.00940 2.91695 R2 2.93763 0.00383 0.02073 -0.00251 0.01519 2.95282 R3 2.09572 -0.00036 -0.00401 0.00238 -0.00163 2.09409 R4 2.73845 0.00325 -0.06034 0.06912 0.00878 2.74723 R5 2.86912 -0.00253 -0.00135 -0.00908 -0.00792 2.86120 R6 2.10548 -0.00234 -0.00398 -0.00452 -0.00850 2.09697 R7 2.93992 0.00361 0.01096 0.00254 0.01233 2.95225 R8 2.91768 0.00062 0.00908 -0.00566 0.00255 2.92023 R9 2.87293 -0.00266 -0.00078 -0.01251 -0.01072 2.86221 R10 2.10408 -0.00233 -0.00446 -0.00404 -0.00850 2.09558 R11 2.93448 0.00379 0.01007 0.00570 0.01457 2.94905 R12 2.10142 -0.00259 -0.00308 -0.00642 -0.00950 2.09192 R13 2.72783 0.00350 -0.03397 0.04671 0.01255 2.74038 R14 2.06323 -0.00248 -0.01048 0.00072 -0.00975 2.05347 R15 2.52798 0.01923 -0.07323 0.13498 0.06785 2.59582 R16 2.06338 -0.00238 -0.01046 0.00106 -0.00940 2.05398 R17 2.08661 -0.00042 -0.00779 0.00592 -0.00188 2.08473 R18 2.08410 -0.00045 -0.00870 0.00671 -0.00199 2.08211 R19 2.93687 0.00366 0.01204 0.00208 0.01067 2.94754 R20 2.08678 -0.00041 -0.00770 0.00585 -0.00185 2.08494 R21 2.08445 -0.00049 -0.00862 0.00649 -0.00213 2.08232 R22 2.05159 0.00244 -0.01135 0.01892 0.00757 2.05916 R23 2.10590 -0.00279 0.00043 -0.01048 -0.01005 2.09585 R24 2.70770 0.00378 -0.03821 0.05085 0.01293 2.72063 R25 2.72671 -0.00077 -0.03343 0.02907 -0.00403 2.72268 A1 1.91203 0.00162 -0.00053 0.01379 0.01289 1.92492 A2 1.94330 0.00059 0.00607 0.00480 0.01041 1.95371 A3 1.93973 -0.00249 -0.02372 -0.00540 -0.02846 1.91127 A4 1.97180 -0.00014 0.01048 -0.00764 0.00238 1.97418 A5 1.82749 -0.00020 0.01242 -0.01172 0.00066 1.82814 A6 1.86606 0.00042 -0.00473 0.00463 -0.00044 1.86562 A7 1.93444 0.00179 0.00810 -0.00937 -0.00053 1.93391 A8 1.89517 0.00026 -0.00470 0.01019 0.00528 1.90045 A9 1.87422 -0.00337 -0.01002 -0.01394 -0.02398 1.85024 A10 1.96260 -0.00097 0.01201 -0.00965 0.00058 1.96317 A11 1.82752 -0.00018 -0.01951 0.01307 -0.00463 1.82289 A12 1.96785 0.00238 0.01352 0.00891 0.02160 1.98946 A13 1.92797 0.00247 0.00695 -0.00457 0.00316 1.93113 A14 1.89580 -0.00032 -0.00503 0.00726 0.00199 1.89779 A15 1.87294 -0.00309 -0.01043 -0.01089 -0.02129 1.85164 A16 1.95767 -0.00105 0.01070 -0.00702 0.00193 1.95961 A17 1.83005 -0.00068 -0.01887 0.00984 -0.00721 1.82285 A18 1.97728 0.00264 0.01608 0.00479 0.02005 1.99733 A19 1.91813 0.00092 0.00043 0.00861 0.00842 1.92656 A20 1.97184 0.00005 0.01018 -0.00941 0.00048 1.97232 A21 1.82253 -0.00096 -0.02701 0.02618 -0.00083 1.82170 A22 1.94450 0.00094 0.00676 0.00501 0.01147 1.95598 A23 1.90869 -0.00140 0.00064 -0.01345 -0.01294 1.89575 A24 1.89336 0.00024 0.00762 -0.01668 -0.00866 1.88470 A25 2.04992 0.00074 0.03165 0.04145 0.03845 2.08837 A26 1.99415 -0.00102 0.01845 -0.01081 0.00504 1.99919 A27 2.05647 0.00667 0.04376 0.08387 0.09572 2.15219 A28 2.00060 -0.00105 0.01937 -0.01521 0.00169 2.00229 A29 2.04421 0.00110 0.03014 0.04573 0.04136 2.08557 A30 2.05667 0.00643 0.04346 0.08427 0.09583 2.15250 A31 1.91498 -0.00054 0.00039 -0.00404 -0.00356 1.91142 A32 1.91968 0.00009 0.00164 0.00036 0.00216 1.92184 A33 1.90737 0.00141 0.00050 0.01372 0.01379 1.92116 A34 1.86213 -0.00006 -0.00282 -0.00230 -0.00521 1.85693 A35 1.92013 0.00027 -0.00146 0.00180 0.00085 1.92098 A36 1.93917 -0.00122 0.00170 -0.01003 -0.00865 1.93052 A37 1.91708 0.00059 0.00200 0.00549 0.00710 1.92418 A38 1.90991 -0.00039 -0.00064 -0.00040 -0.00096 1.90895 A39 1.91697 0.00050 0.00106 0.00224 0.00343 1.92040 A40 1.91882 0.00063 -0.00147 0.00351 0.00255 1.92137 A41 1.93697 -0.00109 0.00145 -0.00814 -0.00702 1.92995 A42 1.86333 -0.00025 -0.00252 -0.00287 -0.00545 1.85788 A43 1.95161 0.00347 0.01445 0.01872 0.03409 1.98570 A44 2.02665 -0.00989 -0.08801 -0.00928 -0.09655 1.93010 A45 1.86658 0.00350 0.02028 -0.00462 0.01312 1.87970 A46 1.85878 0.00411 0.04376 0.00192 0.04507 1.90385 A47 1.92241 -0.00139 0.00628 -0.00929 -0.00482 1.91759 A48 1.83363 0.00004 0.00826 0.00085 0.00765 1.84129 A49 1.84648 0.00009 0.00033 0.01786 0.01705 1.86354 A50 1.84183 0.00160 0.01424 0.00916 0.02307 1.86490 D1 -0.92735 0.00136 0.02822 -0.00665 0.01944 -0.90790 D2 -3.09134 0.00121 0.01115 0.00471 0.01543 -3.07591 D3 1.05916 0.00019 0.00360 -0.00366 0.00071 1.05987 D4 -3.12116 -0.00008 0.01104 -0.01039 -0.00115 -3.12231 D5 0.99803 -0.00023 -0.00604 0.00097 -0.00516 0.99287 D6 -1.13466 -0.00124 -0.01358 -0.00740 -0.01989 -1.15454 D7 1.08369 0.00065 0.02921 -0.01581 0.01139 1.09508 D8 -1.08031 0.00050 0.01213 -0.00445 0.00738 -1.07293 D9 3.07019 -0.00051 0.00459 -0.01282 -0.00734 3.06285 D10 0.00445 -0.00010 0.00084 -0.00681 -0.00603 -0.00158 D11 -2.17922 -0.00208 -0.01543 -0.01307 -0.02822 -2.20744 D12 2.05001 -0.00180 -0.01358 -0.00427 -0.01757 2.03244 D13 2.18183 0.00180 0.01558 0.00443 0.01955 2.20137 D14 -0.00184 -0.00018 -0.00069 -0.00184 -0.00264 -0.00448 D15 -2.05580 0.00010 0.00116 0.00697 0.00801 -2.04779 D16 -2.07713 0.00212 0.02195 -0.00087 0.02060 -2.05652 D17 2.02239 0.00014 0.00568 -0.00714 -0.00159 2.02081 D18 -0.03156 0.00042 0.00753 0.00166 0.00907 -0.02250 D19 -2.42935 -0.00005 0.00645 0.02209 0.02875 -2.40060 D20 -0.36652 0.00050 0.00137 0.02892 0.03014 -0.33637 D21 1.72979 0.00044 0.01728 0.01645 0.03300 1.76279 D22 -2.79665 0.00924 0.10230 0.20190 0.30408 -2.49258 D23 0.96978 -0.00277 -0.01874 -0.00025 -0.01877 0.95101 D24 -0.67172 0.01020 0.10992 0.20151 0.31092 -0.36080 D25 3.09471 -0.00182 -0.01113 -0.00064 -0.01193 3.08279 D26 1.47076 0.01243 0.12095 0.21548 0.33474 1.80550 D27 -1.04599 0.00042 -0.00010 0.01334 0.01189 -1.03410 D28 -1.06581 0.00046 -0.00578 0.01350 0.00688 -1.05893 D29 3.10939 -0.00044 -0.00482 0.00599 -0.00014 3.10925 D30 1.06924 -0.00019 -0.00200 0.00840 0.00504 1.07428 D31 0.99148 0.00087 -0.01172 0.00276 -0.00669 0.98479 D32 -1.11651 -0.00003 -0.01076 -0.00475 -0.01370 -1.13021 D33 3.12653 0.00021 -0.00794 -0.00234 -0.00853 3.11800 D34 3.13055 0.00093 -0.00168 0.00475 0.00358 3.13413 D35 1.02256 0.00003 -0.00072 -0.00276 -0.00343 1.01913 D36 -1.01759 0.00028 0.00209 -0.00035 0.00174 -1.01584 D37 0.91504 -0.00099 -0.03021 0.02073 -0.00746 0.90758 D38 3.11431 0.00045 -0.01212 0.01859 0.00824 3.12255 D39 -1.07599 0.00043 0.00180 -0.00783 -0.00385 -1.07984 D40 3.06905 -0.00090 -0.01578 0.01384 -0.00163 3.06742 D41 -1.01487 0.00054 0.00231 0.01171 0.01408 -1.00079 D42 1.07802 0.00052 0.01623 -0.01472 0.00199 1.08000 D43 -1.07047 0.00024 -0.00562 0.01735 0.01089 -1.05958 D44 1.12880 0.00168 0.01247 0.01521 0.02660 1.15540 D45 -3.06150 0.00166 0.02639 -0.01121 0.01451 -3.04699 D46 -0.96491 0.00250 0.01930 -0.00159 0.01742 -0.94749 D47 2.79991 -0.00960 -0.10114 -0.20485 -0.30600 2.49391 D48 -3.08263 0.00188 0.01394 -0.00285 0.01129 -3.07134 D49 0.68220 -0.01022 -0.10650 -0.20611 -0.31213 0.37007 D50 1.04769 -0.00030 0.00008 -0.01114 -0.00971 1.03798 D51 -1.47067 -0.01240 -0.12036 -0.21440 -0.33313 -1.80380 D52 -3.11635 0.00093 0.00376 -0.00125 0.00384 -3.11251 D53 -1.07309 0.00060 0.00153 -0.00623 -0.00332 -1.07641 D54 1.06013 0.00005 0.00500 -0.00954 -0.00365 1.05648 D55 1.11630 -0.00014 0.01086 0.00419 0.01320 1.12950 D56 -3.12362 -0.00048 0.00862 -0.00079 0.00604 -3.11759 D57 -0.99041 -0.00103 0.01210 -0.00410 0.00571 -0.98470 D58 -1.02391 0.00005 0.00051 0.00335 0.00383 -1.02009 D59 1.01935 -0.00028 -0.00173 -0.00162 -0.00333 1.01601 D60 -3.13062 -0.00083 0.00175 -0.00494 -0.00367 -3.13429 D61 0.41482 -0.00027 -0.01297 -0.02860 -0.04144 0.37338 D62 2.46689 -0.00037 -0.02730 -0.01108 -0.03821 2.42868 D63 -1.69228 0.00007 -0.01418 -0.02349 -0.03729 -1.72957 D64 0.00313 -0.00039 0.00069 -0.00494 -0.00424 -0.00111 D65 2.51681 0.00978 0.11462 0.18503 0.31093 2.82774 D66 -2.51114 -0.01019 -0.11409 -0.19166 -0.31712 -2.82826 D67 0.00254 -0.00003 -0.00016 -0.00169 -0.00195 0.00059 D68 0.00148 0.00011 0.00009 -0.00106 -0.00096 0.00051 D69 2.10408 0.00039 -0.00037 0.00414 0.00401 2.10809 D70 -2.12166 -0.00019 -0.00351 -0.00220 -0.00540 -2.12706 D71 -2.10209 -0.00029 0.00020 -0.00585 -0.00587 -2.10796 D72 0.00052 0.00000 -0.00026 -0.00064 -0.00089 -0.00038 D73 2.05796 -0.00059 -0.00340 -0.00698 -0.01030 2.04766 D74 2.12296 0.00037 0.00356 0.00205 0.00530 2.12826 D75 -2.05763 0.00066 0.00310 0.00725 0.01028 -2.04735 D76 -0.00018 0.00007 -0.00004 0.00092 0.00087 0.00068 D77 2.69766 -0.00183 -0.03105 -0.06182 -0.08943 2.60823 D78 -1.39973 -0.00094 -0.03461 -0.04212 -0.07884 -1.47857 D79 0.63971 -0.00064 -0.00746 -0.05141 -0.05917 0.58054 D80 -2.82546 0.01023 0.09382 0.07078 0.16598 -2.65949 D81 1.33344 0.00465 0.06206 0.05632 0.11874 1.45218 D82 -0.66200 0.00051 0.00585 0.05793 0.06432 -0.59769 Item Value Threshold Converged? Maximum Force 0.019232 0.000450 NO RMS Force 0.003486 0.000300 NO Maximum Displacement 0.485211 0.001800 NO RMS Displacement 0.076972 0.001200 NO Predicted change in Energy=-2.803135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824054 2.421547 -1.699543 2 6 0 0.489052 3.036994 -0.324171 3 6 0 -0.990826 0.898002 -0.752595 4 6 0 -0.053919 1.154354 -1.954471 5 1 0 1.909349 2.228935 -1.813671 6 1 0 0.543385 0.259345 -2.214530 7 6 0 -1.001421 3.264310 -0.185368 8 1 0 -1.364590 4.146393 0.335060 9 6 0 -1.771905 2.149090 -0.407983 10 1 0 -2.804970 2.062048 -0.081497 11 1 0 -1.653215 0.041907 -0.993582 12 1 0 1.074443 3.970995 -0.196384 13 6 0 -0.060933 0.668038 0.479389 14 1 0 -0.675319 0.448811 1.369055 15 1 0 0.574491 -0.216854 0.314540 16 6 0 0.815024 1.933531 0.732605 17 1 0 0.625709 2.329014 1.745040 18 1 0 1.886046 1.677502 0.692870 19 6 0 -0.180334 2.572620 -3.788213 20 1 0 -0.931057 3.164792 -4.310815 21 1 0 0.603178 2.156095 -4.453544 22 8 0 0.446977 3.350798 -2.752047 23 8 0 -0.863162 1.502786 -3.106272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543583 0.000000 3 C 2.551801 2.636071 0.000000 4 C 1.562563 2.548927 1.545321 0.000000 5 H 1.108147 2.211066 3.362779 2.242537 0.000000 6 H 2.240336 3.360319 2.213355 1.106997 2.430191 7 C 2.517009 1.514083 2.433366 2.911940 3.492271 8 H 3.450343 2.258614 3.445973 3.988998 4.360317 9 C 2.912278 2.430498 1.514616 2.516465 3.941315 10 H 3.989627 3.443833 2.257541 3.449669 5.025244 11 H 3.506840 3.742721 1.108933 2.172232 4.259988 12 H 2.173240 1.109671 3.744061 3.506784 2.519416 13 C 2.933554 2.561278 1.560567 2.481980 3.402430 14 H 3.944122 3.304764 2.191510 3.453947 4.469798 15 H 3.328659 3.317044 2.198159 2.724614 3.506139 16 C 2.480642 1.562262 2.557192 2.929600 2.787172 17 H 3.451529 2.191243 3.301388 3.940571 3.784464 18 H 2.721226 2.198678 3.312610 3.323486 2.566587 19 C 2.322534 3.558554 3.560368 2.321653 2.895464 20 H 3.232889 4.233954 4.219340 3.219253 3.896083 21 H 2.775567 4.223829 4.221454 2.771395 2.946239 22 O 1.453774 2.448433 3.475815 2.389852 2.068250 23 O 2.381114 3.452877 2.433486 1.450147 3.144030 6 7 8 9 10 6 H 0.000000 7 C 3.941286 0.000000 8 H 5.024930 1.086650 0.000000 9 C 3.492179 1.373651 2.169617 0.000000 10 H 4.360166 2.170025 2.567627 1.086919 0.000000 11 H 2.522508 3.385546 4.323818 2.190258 2.497881 12 H 4.258084 2.192883 2.502414 3.386120 4.325173 13 C 2.790955 2.840255 3.717433 2.430714 3.128514 14 H 3.789884 3.232585 3.900814 2.692826 3.040073 15 H 2.573700 3.853818 4.774765 3.409590 4.095241 16 C 3.400337 2.431691 3.131376 2.835420 3.712632 17 H 4.468613 2.692361 3.041742 3.227450 3.895775 18 H 3.502411 3.409799 4.097571 3.849010 4.770026 19 C 2.889894 3.759403 4.569530 3.760111 4.570464 20 H 3.874275 4.127246 4.768191 4.119559 4.755493 21 H 2.935033 4.692569 5.546542 4.691229 5.544286 22 O 3.139315 2.948419 3.666739 3.444151 4.400894 23 O 2.078394 3.413760 4.368392 2.919637 3.637671 11 12 13 14 15 11 H 0.000000 12 H 4.849059 0.000000 13 C 2.257664 3.557425 0.000000 14 H 2.589189 4.232971 1.103194 0.000000 15 H 2.596308 4.248420 1.101804 1.765542 0.000000 16 C 3.556707 2.254235 1.559773 2.197859 2.203813 17 H 4.233722 2.581974 2.198224 2.317154 2.920684 18 H 4.248018 2.590287 2.203478 2.920188 2.334929 19 C 4.047698 4.053536 4.674839 5.599374 5.018318 20 H 4.612803 4.647637 5.471466 6.301021 5.924197 21 H 4.640306 4.651813 5.195112 6.200970 5.326006 22 O 4.295552 2.703659 4.230526 5.163773 4.706204 23 O 2.687343 4.279464 3.767936 4.601597 4.089739 16 17 18 19 20 16 C 0.000000 17 H 1.103300 0.000000 18 H 1.101916 1.766346 0.000000 19 C 4.673004 5.596958 5.015105 0.000000 20 H 5.477306 6.308361 5.931691 1.089662 0.000000 21 H 5.195244 6.201036 5.325447 1.109075 1.841661 22 O 3.779802 4.615168 4.091246 1.439695 2.088859 23 O 4.211748 5.141460 4.692776 1.440779 2.053727 21 22 23 21 H 0.000000 22 O 2.084900 0.000000 23 O 2.095735 2.292833 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.504588 0.786749 -0.674473 2 6 0 0.730918 1.318083 0.083062 3 6 0 0.739394 -1.317845 0.056885 4 6 0 -0.500649 -0.775741 -0.689061 5 1 0 -0.592785 1.230972 -1.685847 6 1 0 -0.591186 -1.199119 -1.707882 7 6 0 0.841590 0.675101 1.449362 8 1 0 1.187262 1.264304 2.294441 9 6 0 0.846737 -0.698464 1.434893 10 1 0 1.196405 -1.303167 2.267635 11 1 0 0.675422 -2.424201 0.097090 12 1 0 0.669778 2.424678 0.138560 13 6 0 1.981204 -0.770506 -0.713634 14 1 0 2.903820 -1.150443 -0.243034 15 1 0 1.981690 -1.148345 -1.748627 16 6 0 1.975936 0.789184 -0.698513 17 1 0 2.895773 1.166585 -0.220244 18 1 0 1.973097 1.186462 -1.726317 19 6 0 -2.571005 -0.007643 0.027684 20 1 0 -3.188454 -0.044420 0.924773 21 1 0 -3.153414 -0.006397 -0.916162 22 8 0 -1.711328 1.146954 0.051813 23 8 0 -1.688000 -1.145756 0.056735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0598983 1.1265044 1.0126125 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.7703872397 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.001116 0.008624 0.000591 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.100314991908 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9973 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 -0.000470509 -0.001172859 -0.001178905 2 6 -0.005590955 0.000828837 -0.002731741 3 6 -0.001829804 0.006285878 -0.002074946 4 6 0.000247930 0.002490469 0.001424940 5 1 -0.001091645 0.000735085 -0.000532675 6 1 -0.001308594 0.000759774 -0.001184935 7 6 -0.019357957 -0.032009100 0.007892482 8 1 0.001775204 0.001145043 -0.011777912 9 6 0.019957262 0.025692352 0.019393605 10 1 0.001833368 0.001249344 -0.011750157 11 1 0.000864602 -0.000338129 0.004083454 12 1 -0.000654463 -0.001772442 0.003368393 13 6 0.003391730 0.002446221 -0.001862137 14 1 -0.000057884 0.000049424 -0.000246306 15 1 0.000246562 0.000177019 0.000280781 16 6 -0.000487029 -0.003128488 -0.003064310 17 1 0.000011494 -0.000022963 -0.000268270 18 1 -0.000181760 -0.000332829 0.000246420 19 6 0.002345416 -0.004310889 -0.001088974 20 1 -0.002114365 0.004038134 0.002720906 21 1 -0.002372610 0.000774149 0.002186342 22 8 0.001121150 -0.001329633 -0.001010938 23 8 0.003722856 -0.002254398 -0.002825117 ------------------------------------------------------------------- Cartesian Forces: Max 0.032009100 RMS 0.007075787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031835173 RMS 0.003180219 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.27D-02 DEPred=-2.80D-02 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 9.61D-01 DXNew= 1.4270D+00 2.8839D+00 Trust test= 8.08D-01 RLast= 9.61D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00429 0.00521 0.00599 0.00679 0.01180 Eigenvalues --- 0.01432 0.02090 0.02780 0.03173 0.03667 Eigenvalues --- 0.04155 0.04455 0.04622 0.04748 0.05011 Eigenvalues --- 0.05055 0.05188 0.05535 0.06243 0.06706 Eigenvalues --- 0.07701 0.07786 0.07967 0.08001 0.08258 Eigenvalues --- 0.08864 0.08939 0.09230 0.09730 0.10260 Eigenvalues --- 0.10764 0.11198 0.12440 0.14195 0.15241 Eigenvalues --- 0.16781 0.18485 0.20864 0.23074 0.24080 Eigenvalues --- 0.25655 0.26868 0.27278 0.27587 0.27667 Eigenvalues --- 0.28407 0.29071 0.29659 0.29839 0.30206 Eigenvalues --- 0.31275 0.31461 0.31499 0.31574 0.31581 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31607 Eigenvalues --- 0.31843 0.32217 0.48933 RFO step: Lambda=-1.45446285D-02 EMin= 4.29114285D-03 Quartic linear search produced a step of 0.54958. Iteration 1 RMS(Cart)= 0.06883744 RMS(Int)= 0.01955000 Iteration 2 RMS(Cart)= 0.01612348 RMS(Int)= 0.00494624 Iteration 3 RMS(Cart)= 0.00055646 RMS(Int)= 0.00490656 Iteration 4 RMS(Cart)= 0.00000290 RMS(Int)= 0.00490656 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00490656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91695 -0.00123 0.00516 -0.00012 0.00434 2.92129 R2 2.95282 -0.00614 0.00835 -0.01456 -0.00851 2.94431 R3 2.09409 -0.00114 -0.00090 -0.00341 -0.00430 2.08979 R4 2.74723 -0.00154 0.00483 0.00264 0.00746 2.75470 R5 2.86120 -0.00084 -0.00435 -0.00533 -0.00731 2.85390 R6 2.09697 -0.00145 -0.00467 -0.00532 -0.00999 2.08699 R7 2.95225 -0.00200 0.00678 -0.01433 -0.00859 2.94366 R8 2.92023 -0.00121 0.00140 -0.00119 -0.00047 2.91977 R9 2.86221 -0.00062 -0.00589 -0.00490 -0.00863 2.85358 R10 2.09558 -0.00114 -0.00467 -0.00412 -0.00879 2.08679 R11 2.94905 -0.00187 0.00801 -0.01315 -0.00635 2.94270 R12 2.09192 -0.00104 -0.00522 -0.00247 -0.00769 2.08424 R13 2.74038 -0.00041 0.00690 0.00774 0.01453 2.75490 R14 2.05347 -0.00530 -0.00536 -0.01789 -0.02325 2.03022 R15 2.59582 -0.03184 0.03729 -0.14234 -0.09970 2.49613 R16 2.05398 -0.00537 -0.00517 -0.01823 -0.02340 2.03058 R17 2.08473 -0.00018 -0.00103 -0.00037 -0.00141 2.08333 R18 2.08211 -0.00004 -0.00109 0.00002 -0.00108 2.08103 R19 2.94754 -0.00640 0.00586 -0.03386 -0.03129 2.91625 R20 2.08494 -0.00026 -0.00102 -0.00068 -0.00169 2.08324 R21 2.08232 -0.00011 -0.00117 -0.00025 -0.00142 2.08090 R22 2.05916 0.00235 0.00416 0.01205 0.01621 2.07537 R23 2.09585 -0.00328 -0.00552 -0.01081 -0.01633 2.07952 R24 2.72063 -0.00207 0.00711 0.00173 0.00911 2.72974 R25 2.72268 -0.00221 -0.00222 0.00461 0.00249 2.72517 A1 1.92492 -0.00182 0.00709 -0.01658 -0.01009 1.91483 A2 1.95371 0.00135 0.00572 0.00667 0.01245 1.96616 A3 1.91127 -0.00049 -0.01564 -0.00006 -0.01477 1.89650 A4 1.97418 0.00108 0.00131 0.00104 0.00192 1.97610 A5 1.82814 0.00038 0.00036 0.00155 0.00159 1.82974 A6 1.86562 -0.00057 -0.00024 0.00793 0.00781 1.87342 A7 1.93391 -0.00183 -0.00029 -0.01645 -0.01596 1.91795 A8 1.90045 -0.00057 0.00290 0.00825 0.01131 1.91175 A9 1.85024 0.00209 -0.01318 0.00852 -0.00482 1.84542 A10 1.96317 0.00128 0.00032 -0.00272 -0.00409 1.95908 A11 1.82289 0.00076 -0.00254 0.03068 0.03033 1.85322 A12 1.98946 -0.00171 0.01187 -0.02803 -0.01722 1.97224 A13 1.93113 -0.00174 0.00174 -0.01693 -0.01462 1.91651 A14 1.89779 -0.00061 0.00110 0.00982 0.01104 1.90882 A15 1.85164 0.00217 -0.01170 0.00860 -0.00319 1.84845 A16 1.95961 0.00133 0.00106 -0.00081 -0.00129 1.95832 A17 1.82285 0.00070 -0.00396 0.03168 0.02997 1.85281 A18 1.99733 -0.00184 0.01102 -0.03234 -0.02237 1.97496 A19 1.92656 -0.00211 0.00463 -0.01685 -0.01253 1.91402 A20 1.97232 0.00109 0.00027 0.00239 0.00219 1.97451 A21 1.82170 0.00047 -0.00045 0.01154 0.01076 1.83246 A22 1.95598 0.00153 0.00631 0.00592 0.01226 1.96824 A23 1.89575 -0.00020 -0.00711 0.00160 -0.00460 1.89115 A24 1.88470 -0.00089 -0.00476 -0.00388 -0.00847 1.87623 A25 2.08837 -0.00169 0.02113 -0.00466 -0.01264 2.07573 A26 1.99919 0.00292 0.00277 0.00889 0.00921 2.00840 A27 2.15219 0.00000 0.05260 0.02217 0.04622 2.19841 A28 2.00229 0.00273 0.00093 0.00652 0.00513 2.00742 A29 2.08557 -0.00145 0.02273 -0.00284 -0.00877 2.07680 A30 2.15250 -0.00006 0.05267 0.02124 0.04576 2.19826 A31 1.91142 0.00035 -0.00195 -0.00263 -0.00452 1.90690 A32 1.92184 0.00083 0.00119 0.00847 0.00977 1.93161 A33 1.92116 -0.00175 0.00758 -0.01060 -0.00337 1.91779 A34 1.85693 -0.00026 -0.00286 0.00403 0.00112 1.85804 A35 1.92098 -0.00079 0.00047 -0.00417 -0.00354 1.91744 A36 1.93052 0.00167 -0.00475 0.00538 0.00060 1.93112 A37 1.92418 -0.00187 0.00390 -0.01221 -0.00848 1.91570 A38 1.90895 0.00045 -0.00053 -0.00073 -0.00128 1.90766 A39 1.92040 0.00089 0.00189 0.00839 0.01036 1.93076 A40 1.92137 -0.00078 0.00140 -0.00419 -0.00267 1.91870 A41 1.92995 0.00168 -0.00386 0.00534 0.00143 1.93138 A42 1.85788 -0.00031 -0.00300 0.00398 0.00095 1.85883 A43 1.98570 0.00217 0.01873 0.01251 0.03135 2.01704 A44 1.93010 -0.00323 -0.05306 -0.00912 -0.06165 1.86845 A45 1.87970 0.00095 0.00721 0.00703 0.01444 1.89414 A46 1.90385 0.00052 0.02477 -0.01440 0.01098 1.91483 A47 1.91759 -0.00001 -0.00265 -0.00648 -0.00906 1.90853 A48 1.84129 -0.00060 0.00421 0.01065 0.01240 1.85368 A49 1.86354 0.00024 0.00937 0.01737 0.02398 1.88752 A50 1.86490 -0.00022 0.01268 0.01000 0.01952 1.88442 D1 -0.90790 0.00095 0.01068 -0.01288 -0.00466 -0.91256 D2 -3.07591 0.00097 0.00848 -0.00409 0.00348 -3.07243 D3 1.05987 0.00210 0.00039 0.01977 0.02064 1.08051 D4 -3.12231 -0.00007 -0.00063 -0.00640 -0.00877 -3.13108 D5 0.99287 -0.00006 -0.00284 0.00239 -0.00063 0.99224 D6 -1.15454 0.00107 -0.01093 0.02625 0.01653 -1.13801 D7 1.09508 0.00011 0.00626 -0.02035 -0.01649 1.07859 D8 -1.07293 0.00012 0.00406 -0.01156 -0.00835 -1.08127 D9 3.06285 0.00125 -0.00403 0.01230 0.00881 3.07166 D10 -0.00158 -0.00012 -0.00332 -0.00253 -0.00584 -0.00742 D11 -2.20744 -0.00132 -0.01551 0.00122 -0.01382 -2.22126 D12 2.03244 -0.00109 -0.00966 -0.00235 -0.01135 2.02109 D13 2.20137 0.00104 0.01074 -0.00610 0.00413 2.20550 D14 -0.00448 -0.00015 -0.00145 -0.00236 -0.00385 -0.00833 D15 -2.04779 0.00007 0.00440 -0.00592 -0.00138 -2.04917 D16 -2.05652 0.00114 0.01132 0.00484 0.01544 -2.04108 D17 2.02081 -0.00006 -0.00087 0.00859 0.00746 2.02826 D18 -0.02250 0.00017 0.00498 0.00502 0.00993 -0.01257 D19 -2.40060 0.00214 0.01580 0.05539 0.07178 -2.32883 D20 -0.33637 -0.00003 0.01657 0.03682 0.05379 -0.28258 D21 1.76279 0.00113 0.01814 0.04262 0.06063 1.82342 D22 -2.49258 0.00607 0.16711 0.12207 0.28580 -2.20678 D23 0.95101 0.00189 -0.01032 0.02891 0.02035 0.97136 D24 -0.36080 0.00490 0.17088 0.11885 0.28602 -0.07478 D25 3.08279 0.00072 -0.00655 0.02569 0.02057 3.10336 D26 1.80550 0.00406 0.18397 0.10336 0.28283 2.08834 D27 -1.03410 -0.00012 0.00654 0.01020 0.01739 -1.01671 D28 -1.05893 -0.00203 0.00378 -0.02025 -0.01715 -1.07608 D29 3.10925 -0.00017 -0.00008 -0.00684 -0.00772 3.10153 D30 1.07428 -0.00057 0.00277 -0.01606 -0.01412 1.06015 D31 0.98479 -0.00284 -0.00368 -0.02116 -0.02353 0.96126 D32 -1.13021 -0.00098 -0.00753 -0.00775 -0.01411 -1.14432 D33 3.11800 -0.00138 -0.00469 -0.01697 -0.02051 3.09749 D34 3.13413 -0.00173 0.00197 -0.01986 -0.01797 3.11616 D35 1.01913 0.00013 -0.00189 -0.00645 -0.00855 1.01058 D36 -1.01584 -0.00028 0.00096 -0.01567 -0.01495 -1.03079 D37 0.90758 -0.00071 -0.00410 0.01816 0.01642 0.92400 D38 3.12255 0.00026 0.00453 0.01264 0.01881 3.14137 D39 -1.07984 -0.00003 -0.00211 0.01249 0.01277 -1.06707 D40 3.06742 -0.00059 -0.00089 0.01265 0.01257 3.08000 D41 -1.00079 0.00037 0.00774 0.00712 0.01497 -0.98582 D42 1.08000 0.00008 0.00109 0.00698 0.00893 1.08893 D43 -1.05958 -0.00185 0.00599 -0.01542 -0.00993 -1.06950 D44 1.15540 -0.00088 0.01462 -0.02094 -0.00753 1.14787 D45 -3.04699 -0.00117 0.00797 -0.02109 -0.01357 -3.06057 D46 -0.94749 -0.00195 0.00957 -0.03210 -0.02418 -0.97167 D47 2.49391 -0.00612 -0.16817 -0.12068 -0.28596 2.20795 D48 -3.07134 -0.00086 0.00620 -0.03207 -0.02705 -3.09839 D49 0.37007 -0.00503 -0.17154 -0.12065 -0.28884 0.08123 D50 1.03798 0.00015 -0.00534 -0.01307 -0.01894 1.01903 D51 -1.80380 -0.00402 -0.18308 -0.10165 -0.28073 -2.08453 D52 -3.11251 0.00027 0.00211 0.00832 0.01116 -3.10135 D53 -1.07641 0.00064 -0.00182 0.01658 0.01552 -1.06089 D54 1.05648 0.00213 -0.00201 0.02190 0.02052 1.07700 D55 1.12950 0.00097 0.00725 0.00927 0.01541 1.14491 D56 -3.11759 0.00134 0.00332 0.01753 0.01977 -3.09782 D57 -0.98470 0.00283 0.00314 0.02286 0.02477 -0.95993 D58 -1.02009 -0.00009 0.00210 0.00731 0.00963 -1.01046 D59 1.01601 0.00029 -0.00183 0.01557 0.01399 1.03000 D60 -3.13429 0.00177 -0.00201 0.02090 0.01899 -3.11530 D61 0.37338 -0.00026 -0.02278 -0.04624 -0.06974 0.30364 D62 2.42868 -0.00255 -0.02100 -0.05899 -0.08084 2.34783 D63 -1.72957 -0.00135 -0.02049 -0.05320 -0.07377 -1.80334 D64 -0.00111 -0.00009 -0.00233 0.00101 -0.00126 -0.00236 D65 2.82774 0.00402 0.17088 0.08863 0.27039 3.09814 D66 -2.82826 -0.00414 -0.17428 -0.09065 -0.27618 -3.10444 D67 0.00059 -0.00003 -0.00107 -0.00303 -0.00453 -0.00394 D68 0.00051 -0.00001 -0.00053 -0.00153 -0.00203 -0.00151 D69 2.10809 -0.00116 0.00221 -0.01302 -0.01072 2.09737 D70 -2.12706 -0.00100 -0.00297 -0.00747 -0.01032 -2.13738 D71 -2.10796 0.00118 -0.00323 0.01125 0.00798 -2.09998 D72 -0.00038 0.00003 -0.00049 -0.00024 -0.00071 -0.00109 D73 2.04766 0.00019 -0.00566 0.00531 -0.00031 2.04734 D74 2.12826 0.00097 0.00291 0.00560 0.00841 2.13666 D75 -2.04735 -0.00017 0.00565 -0.00589 -0.00029 -2.04764 D76 0.00068 -0.00001 0.00048 -0.00034 0.00012 0.00080 D77 2.60823 -0.00120 -0.04915 -0.05828 -0.10733 2.50089 D78 -1.47857 -0.00031 -0.04333 -0.05895 -0.10255 -1.58112 D79 0.58054 -0.00039 -0.03252 -0.06796 -0.10080 0.47974 D80 -2.65949 0.00429 0.09122 0.07654 0.16817 -2.49132 D81 1.45218 0.00098 0.06526 0.06054 0.12525 1.57743 D82 -0.59769 0.00071 0.03535 0.07484 0.11008 -0.48760 Item Value Threshold Converged? Maximum Force 0.031835 0.000450 NO RMS Force 0.003180 0.000300 NO Maximum Displacement 0.543570 0.001800 NO RMS Displacement 0.081481 0.001200 NO Predicted change in Energy=-1.060434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848017 2.392985 -1.674859 2 6 0 0.491347 3.007698 -0.302030 3 6 0 -0.966501 0.897200 -0.723431 4 6 0 -0.030396 1.131711 -1.930065 5 1 0 1.931151 2.199892 -1.786595 6 1 0 0.560451 0.237993 -2.192023 7 6 0 -0.999437 3.231338 -0.210910 8 1 0 -1.363543 4.208537 0.047415 9 6 0 -1.740386 2.158679 -0.423405 10 1 0 -2.812241 2.110595 -0.364685 11 1 0 -1.630526 0.040878 -0.936082 12 1 0 1.063850 3.940620 -0.155178 13 6 0 -0.033684 0.659588 0.500617 14 1 0 -0.648560 0.444101 1.389935 15 1 0 0.602023 -0.224996 0.339040 16 6 0 0.831277 1.912583 0.752320 17 1 0 0.636360 2.306972 1.763143 18 1 0 1.902242 1.658952 0.716647 19 6 0 -0.243311 2.601348 -3.745809 20 1 0 -1.041475 3.257821 -4.117438 21 1 0 0.468706 2.243029 -4.504487 22 8 0 0.464147 3.333046 -2.720751 23 8 0 -0.849458 1.470483 -3.087497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545880 0.000000 3 C 2.536743 2.599443 0.000000 4 C 1.558060 2.538118 1.545074 0.000000 5 H 1.105869 2.220252 3.350180 2.238137 0.000000 6 H 2.234758 3.353821 2.218760 1.102930 2.427393 7 C 2.501813 1.510217 2.389972 2.881487 3.483533 8 H 3.339679 2.237128 3.422981 3.892887 4.272382 9 C 2.884592 2.390858 1.510047 2.499751 3.916653 10 H 3.897921 3.423801 2.237807 3.338755 4.952733 11 H 3.495909 3.702214 1.104281 2.176772 4.250912 12 H 2.179722 1.104386 3.702383 3.498223 2.538477 13 C 2.918006 2.536439 1.557209 2.476111 3.385919 14 H 3.928213 3.276304 2.184651 3.446352 4.452870 15 H 3.312119 3.297503 2.201916 2.718354 3.487834 16 C 2.474321 1.557717 2.537883 2.923599 2.781790 17 H 3.445585 2.185631 3.277143 3.932631 3.780024 18 H 2.714682 2.201691 3.299057 3.319361 2.561186 19 C 2.350159 3.544638 3.544277 2.345654 2.954313 20 H 3.206916 4.119398 4.134905 3.213600 3.922823 21 H 2.858873 4.271519 4.262330 2.848118 3.086671 22 O 1.457724 2.440656 3.459680 2.390738 2.075761 23 O 2.393320 3.452479 2.435397 1.457833 3.155340 6 7 8 9 10 6 H 0.000000 7 C 3.913844 0.000000 8 H 4.947934 1.074347 0.000000 9 C 3.480071 1.320893 2.136727 0.000000 10 H 4.268588 2.136813 2.582618 1.074538 0.000000 11 H 2.533105 3.332144 4.290446 2.181739 2.450851 12 H 4.255772 2.182507 2.450522 3.333317 4.291499 13 C 2.789453 2.837754 3.816930 2.452330 3.251853 14 H 3.786108 3.233344 4.060116 2.723980 3.246138 15 H 2.573396 3.848813 4.858467 3.427843 4.196118 16 C 3.398051 2.453251 3.253541 2.838370 3.816036 17 H 4.464277 2.725283 3.249505 3.232941 4.056977 18 H 3.504267 3.428192 4.196856 3.849440 4.857943 19 C 2.940363 3.669350 4.269254 3.670907 4.274604 20 H 3.923360 3.906844 4.284109 3.916946 4.305216 21 H 3.062038 4.644028 5.285846 4.641382 5.283948 22 O 3.141366 2.907184 3.430696 3.393656 4.216651 23 O 2.075753 3.376071 4.193912 2.892188 3.417010 11 12 13 14 15 11 H 0.000000 12 H 4.803900 0.000000 13 C 2.235355 3.521337 0.000000 14 H 2.556795 4.188719 1.102449 0.000000 15 H 2.584744 4.220176 1.101235 1.765228 0.000000 16 C 3.523415 2.233959 1.543214 2.180117 2.189201 17 H 4.190437 2.555681 2.181010 2.293598 2.905186 18 H 4.222573 2.582438 2.189339 2.904440 2.320003 19 C 4.046596 4.049068 4.674025 5.585142 5.038730 20 H 4.562535 4.538514 5.393782 6.196980 5.889932 21 H 4.689323 4.706644 5.273589 6.263277 5.437708 22 O 4.290811 2.703878 4.215735 5.146053 4.694783 23 O 2.698596 4.284953 3.767970 4.597958 4.089328 16 17 18 19 20 16 C 0.000000 17 H 1.102405 0.000000 18 H 1.101166 1.765656 0.000000 19 C 4.675714 5.586504 5.040339 0.000000 20 H 5.388080 6.188737 5.881346 1.098240 0.000000 21 H 5.279647 6.270197 5.445770 1.100432 1.860176 22 O 3.770241 4.603019 4.084900 1.444515 2.055065 23 O 4.214797 5.141602 4.698817 1.442098 2.071769 21 22 23 21 H 0.000000 22 O 2.090424 0.000000 23 O 2.083806 2.308506 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.464574 0.783922 -0.712961 2 6 0 0.745105 1.298966 0.100151 3 6 0 0.746715 -1.300371 0.076704 4 6 0 -0.467024 -0.774113 -0.721511 5 1 0 -0.516336 1.225609 -1.725473 6 1 0 -0.528488 -1.201730 -1.736312 7 6 0 0.763778 0.646933 1.462230 8 1 0 0.808056 1.270170 2.336208 9 6 0 0.766241 -0.673906 1.450532 10 1 0 0.816308 -1.312334 2.313397 11 1 0 0.705435 -2.402975 0.121393 12 1 0 0.704669 2.400732 0.164527 13 6 0 2.008353 -0.764237 -0.662030 14 1 0 2.912960 -1.143856 -0.159067 15 1 0 2.043909 -1.142774 -1.695550 16 6 0 2.008875 0.778908 -0.647451 17 1 0 2.912731 1.149632 -0.136664 18 1 0 2.043864 1.177124 -1.673496 19 6 0 -2.551118 -0.002702 0.029202 20 1 0 -3.063585 0.013333 1.000413 21 1 0 -3.207449 -0.009733 -0.854048 22 8 0 -1.688647 1.155274 -0.013888 23 8 0 -1.682626 -1.153223 -0.011677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0713000 1.1365490 1.0265955 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8495874117 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.000382 0.015250 0.001286 Ang= 1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.108908027333 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9971 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 -0.003333416 0.001818603 -0.006099535 2 6 0.004485036 -0.000354956 0.001279179 3 6 0.001338367 -0.004413704 0.000730584 4 6 -0.001942355 0.004842769 -0.004401629 5 1 -0.000723552 0.001749234 -0.000798464 6 1 -0.001088357 -0.000875529 -0.001472427 7 6 0.012085764 0.021780238 0.004493563 8 1 -0.000322738 0.003899310 -0.000710739 9 6 -0.016191160 -0.018835243 -0.003407174 10 1 -0.003436265 -0.000770309 -0.001800419 11 1 -0.000932013 -0.002140698 0.002024111 12 1 0.001103506 0.000945605 0.002280771 13 6 -0.000814303 -0.002654807 -0.000949765 14 1 -0.000964004 -0.001049492 0.000587677 15 1 -0.000172043 -0.000900008 -0.000268937 16 6 0.001974031 0.001920030 -0.000529939 17 1 0.000462037 0.001002195 0.000939786 18 1 0.000825783 0.000481786 0.000116675 19 6 -0.000004282 0.000680643 0.006505047 20 1 -0.000575920 -0.001412583 0.000959757 21 1 -0.000214750 0.000470872 0.000691151 22 8 0.003018105 -0.005690621 -0.000340886 23 8 0.005422529 -0.000493332 0.000171612 ------------------------------------------------------------------- Cartesian Forces: Max 0.021780238 RMS 0.004828332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025804806 RMS 0.002637590 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.59D-03 DEPred=-1.06D-02 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 8.91D-01 DXNew= 2.4000D+00 2.6744D+00 Trust test= 8.10D-01 RLast= 8.91D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00444 0.00476 0.00687 0.01048 Eigenvalues --- 0.01295 0.02099 0.02814 0.03180 0.03644 Eigenvalues --- 0.04147 0.04484 0.04669 0.04823 0.05004 Eigenvalues --- 0.05061 0.05159 0.05523 0.06202 0.06693 Eigenvalues --- 0.07655 0.07724 0.07933 0.07956 0.08507 Eigenvalues --- 0.08765 0.08892 0.09124 0.09723 0.10373 Eigenvalues --- 0.10739 0.11275 0.12370 0.15761 0.15947 Eigenvalues --- 0.16480 0.18506 0.20896 0.23427 0.24420 Eigenvalues --- 0.25545 0.27111 0.27173 0.27549 0.27718 Eigenvalues --- 0.28558 0.29482 0.29638 0.29997 0.30384 Eigenvalues --- 0.31459 0.31463 0.31549 0.31574 0.31579 Eigenvalues --- 0.31582 0.31582 0.31582 0.31587 0.31682 Eigenvalues --- 0.31819 0.33872 0.61184 RFO step: Lambda=-3.52224029D-03 EMin= 4.23513128D-03 Quartic linear search produced a step of -0.04002. Iteration 1 RMS(Cart)= 0.03717557 RMS(Int)= 0.00098311 Iteration 2 RMS(Cart)= 0.00117895 RMS(Int)= 0.00020207 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00020207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92129 0.00303 -0.00017 0.00747 0.00727 2.92856 R2 2.94431 0.00206 0.00034 -0.00190 -0.00153 2.94278 R3 2.08979 -0.00093 0.00017 -0.00395 -0.00378 2.08601 R4 2.75470 -0.00653 -0.00030 -0.02644 -0.02668 2.72802 R5 2.85390 0.00335 0.00029 0.01201 0.01229 2.86619 R6 2.08699 0.00167 0.00040 0.00349 0.00389 2.09088 R7 2.94366 0.00142 0.00034 -0.00206 -0.00172 2.94194 R8 2.91977 0.00364 0.00002 0.01000 0.01003 2.92980 R9 2.85358 0.00356 0.00035 0.01318 0.01355 2.86713 R10 2.08679 0.00183 0.00035 0.00433 0.00469 2.09147 R11 2.94270 0.00138 0.00025 -0.00179 -0.00153 2.94117 R12 2.08424 0.00048 0.00031 0.00056 0.00087 2.08510 R13 2.75490 -0.00612 -0.00058 -0.02011 -0.02073 2.73418 R14 2.03022 0.00349 0.00093 0.00398 0.00491 2.03513 R15 2.49613 0.02580 0.00399 0.04004 0.04406 2.54018 R16 2.03058 0.00336 0.00094 0.00353 0.00447 2.03505 R17 2.08333 0.00122 0.00006 0.00351 0.00357 2.08689 R18 2.08103 0.00066 0.00004 0.00212 0.00217 2.08320 R19 2.91625 0.00751 0.00125 0.00525 0.00650 2.92275 R20 2.08324 0.00114 0.00007 0.00318 0.00325 2.08649 R21 2.08090 0.00069 0.00006 0.00212 0.00217 2.08308 R22 2.07537 -0.00075 -0.00065 0.00056 -0.00009 2.07528 R23 2.07952 -0.00077 0.00065 -0.00579 -0.00514 2.07438 R24 2.72974 -0.00388 -0.00036 -0.01421 -0.01459 2.71514 R25 2.72517 -0.00343 -0.00010 -0.01199 -0.01214 2.71303 A1 1.91483 0.00183 0.00040 0.00173 0.00205 1.91688 A2 1.96616 -0.00069 -0.00050 0.00188 0.00130 1.96745 A3 1.89650 -0.00019 0.00059 -0.00415 -0.00333 1.89317 A4 1.97610 -0.00105 -0.00008 0.00610 0.00614 1.98224 A5 1.82974 0.00035 -0.00006 0.00670 0.00632 1.83606 A6 1.87342 -0.00022 -0.00031 -0.01280 -0.01305 1.86038 A7 1.91795 -0.00038 0.00064 -0.01863 -0.01812 1.89983 A8 1.91175 0.00164 -0.00045 0.01367 0.01328 1.92504 A9 1.84542 -0.00206 0.00019 0.00367 0.00392 1.84934 A10 1.95908 -0.00156 0.00016 -0.00100 -0.00071 1.95837 A11 1.85322 0.00223 -0.00121 0.01989 0.01874 1.87196 A12 1.97224 0.00007 0.00069 -0.01796 -0.01729 1.95495 A13 1.91651 -0.00065 0.00059 -0.01895 -0.01845 1.89807 A14 1.90882 0.00193 -0.00044 0.01657 0.01619 1.92502 A15 1.84845 -0.00211 0.00013 0.00189 0.00208 1.85053 A16 1.95832 -0.00150 0.00005 0.00049 0.00068 1.95900 A17 1.85281 0.00237 -0.00120 0.02063 0.01949 1.87230 A18 1.97496 -0.00013 0.00090 -0.02130 -0.02042 1.95455 A19 1.91402 0.00195 0.00050 0.00230 0.00270 1.91672 A20 1.97451 -0.00102 -0.00009 0.00728 0.00731 1.98183 A21 1.83246 -0.00009 -0.00043 0.00515 0.00434 1.83680 A22 1.96824 -0.00070 -0.00049 0.00237 0.00178 1.97002 A23 1.89115 0.00018 0.00018 -0.00053 -0.00009 1.89107 A24 1.87623 -0.00029 0.00034 -0.01720 -0.01678 1.85945 A25 2.07573 0.00040 0.00051 -0.00294 -0.00217 2.07356 A26 2.00840 -0.00273 -0.00037 -0.00697 -0.00737 2.00102 A27 2.19841 0.00233 -0.00185 0.01178 0.01019 2.20859 A28 2.00742 -0.00269 -0.00021 -0.00684 -0.00709 2.00033 A29 2.07680 0.00033 0.00035 -0.00310 -0.00256 2.07424 A30 2.19826 0.00237 -0.00183 0.01197 0.01034 2.20859 A31 1.90690 -0.00064 0.00018 -0.00390 -0.00371 1.90319 A32 1.93161 -0.00061 -0.00039 -0.00375 -0.00414 1.92747 A33 1.91779 0.00093 0.00013 0.00126 0.00133 1.91911 A34 1.85804 -0.00008 -0.00004 -0.00304 -0.00312 1.85492 A35 1.91744 0.00102 0.00014 0.00606 0.00616 1.92359 A36 1.93112 -0.00066 -0.00002 0.00325 0.00332 1.93444 A37 1.91570 0.00132 0.00034 0.00273 0.00300 1.91870 A38 1.90766 -0.00071 0.00005 -0.00438 -0.00433 1.90334 A39 1.93076 -0.00071 -0.00041 -0.00284 -0.00325 1.92751 A40 1.91870 0.00085 0.00011 0.00468 0.00475 1.92345 A41 1.93138 -0.00076 -0.00006 0.00331 0.00334 1.93472 A42 1.85883 -0.00003 -0.00004 -0.00372 -0.00380 1.85503 A43 2.01704 0.00062 -0.00125 0.00646 0.00516 2.02221 A44 1.86845 0.00058 0.00247 0.00113 0.00399 1.87244 A45 1.89414 -0.00166 -0.00058 -0.01355 -0.01387 1.88027 A46 1.91483 -0.00160 -0.00044 -0.01118 -0.01150 1.90333 A47 1.90853 -0.00091 0.00036 -0.00445 -0.00391 1.90461 A48 1.85368 0.00327 -0.00050 0.02350 0.02205 1.87574 A49 1.88752 -0.00133 -0.00096 0.00798 0.00581 1.89333 A50 1.88442 -0.00128 -0.00078 0.00766 0.00551 1.88993 D1 -0.91256 -0.00257 0.00019 -0.02426 -0.02396 -0.93653 D2 -3.07243 -0.00146 -0.00014 -0.01973 -0.01976 -3.09219 D3 1.08051 -0.00123 -0.00083 -0.00799 -0.00876 1.07175 D4 -3.13108 -0.00211 0.00035 -0.03517 -0.03479 3.11732 D5 0.99224 -0.00099 0.00003 -0.03064 -0.03058 0.96166 D6 -1.13801 -0.00076 -0.00066 -0.01890 -0.01958 -1.15759 D7 1.07859 -0.00129 0.00066 -0.01764 -0.01719 1.06141 D8 -1.08127 -0.00017 0.00033 -0.01311 -0.01298 -1.09426 D9 3.07166 0.00006 -0.00035 -0.00137 -0.00198 3.06968 D10 -0.00742 0.00000 0.00023 0.00411 0.00436 -0.00306 D11 -2.22126 0.00015 0.00055 -0.00646 -0.00590 -2.22716 D12 2.02109 0.00108 0.00045 0.00731 0.00787 2.02896 D13 2.20550 -0.00026 -0.00017 0.01269 0.01254 2.21804 D14 -0.00833 -0.00010 0.00015 0.00212 0.00227 -0.00606 D15 -2.04917 0.00083 0.00006 0.01590 0.01605 -2.03312 D16 -2.04108 -0.00084 -0.00062 0.00454 0.00387 -2.03721 D17 2.02826 -0.00069 -0.00030 -0.00603 -0.00639 2.02187 D18 -0.01257 0.00025 -0.00040 0.00775 0.00738 -0.00519 D19 -2.32883 -0.00111 -0.00287 0.04389 0.04114 -2.28769 D20 -0.28258 0.00110 -0.00215 0.04739 0.04520 -0.23738 D21 1.82342 -0.00004 -0.00243 0.05163 0.04911 1.87253 D22 -2.20678 0.00024 -0.01144 0.06990 0.05832 -2.14845 D23 0.97136 0.00002 -0.00081 0.01723 0.01614 0.98750 D24 -0.07478 0.00099 -0.01145 0.07345 0.06198 -0.01280 D25 3.10336 0.00077 -0.00082 0.02078 0.01979 3.12315 D26 2.08834 0.00165 -0.01132 0.06409 0.05282 2.14116 D27 -1.01671 0.00143 -0.00070 0.01142 0.01064 -1.00607 D28 -1.07608 0.00155 0.00069 0.00420 0.00481 -1.07127 D29 3.10153 0.00013 0.00031 -0.00052 -0.00019 3.10134 D30 1.06015 0.00101 0.00057 0.00831 0.00886 1.06902 D31 0.96126 0.00119 0.00094 -0.00613 -0.00530 0.95596 D32 -1.14432 -0.00024 0.00056 -0.01084 -0.01030 -1.15462 D33 3.09749 0.00065 0.00082 -0.00202 -0.00124 3.09625 D34 3.11616 0.00084 0.00072 -0.00474 -0.00413 3.11203 D35 1.01058 -0.00058 0.00034 -0.00946 -0.00913 1.00145 D36 -1.03079 0.00030 0.00060 -0.00063 -0.00007 -1.03087 D37 0.92400 0.00240 -0.00066 0.01791 0.01715 0.94115 D38 3.14137 0.00207 -0.00075 0.03120 0.03045 -3.11137 D39 -1.06707 0.00139 -0.00051 0.01089 0.01063 -1.05644 D40 3.08000 0.00139 -0.00050 0.01703 0.01641 3.09641 D41 -0.98582 0.00105 -0.00060 0.03032 0.02971 -0.95611 D42 1.08893 0.00038 -0.00036 0.01002 0.00989 1.09882 D43 -1.06950 0.00106 0.00040 0.00190 0.00221 -1.06730 D44 1.14787 0.00072 0.00030 0.01519 0.01551 1.16337 D45 -3.06057 0.00004 0.00054 -0.00512 -0.00431 -3.06488 D46 -0.97167 0.00014 0.00097 -0.01841 -0.01718 -0.98886 D47 2.20795 -0.00008 0.01144 -0.07328 -0.06169 2.14627 D48 -3.09839 -0.00085 0.00108 -0.02653 -0.02528 -3.12367 D49 0.08123 -0.00107 0.01156 -0.08140 -0.06978 0.01145 D50 1.01903 -0.00138 0.00076 -0.01446 -0.01362 1.00541 D51 -2.08453 -0.00161 0.01123 -0.06933 -0.05813 -2.14265 D52 -3.10135 -0.00031 -0.00045 0.00008 -0.00037 -3.10172 D53 -1.06089 -0.00114 -0.00062 -0.00815 -0.00875 -1.06964 D54 1.07700 -0.00174 -0.00082 -0.00571 -0.00645 1.07055 D55 1.14491 0.00032 -0.00062 0.01121 0.01061 1.15552 D56 -3.09782 -0.00052 -0.00079 0.00298 0.00223 -3.09559 D57 -0.95993 -0.00112 -0.00099 0.00542 0.00454 -0.95539 D58 -1.01046 0.00061 -0.00039 0.00949 0.00914 -1.00133 D59 1.03000 -0.00023 -0.00056 0.00125 0.00075 1.03075 D60 -3.11530 -0.00083 -0.00076 0.00370 0.00306 -3.11224 D61 0.30364 -0.00160 0.00279 -0.06071 -0.05780 0.24584 D62 2.34783 0.00069 0.00324 -0.05568 -0.05249 2.29534 D63 -1.80334 -0.00022 0.00295 -0.06329 -0.06017 -1.86352 D64 -0.00236 0.00009 0.00005 0.00274 0.00278 0.00041 D65 3.09814 0.00027 -0.01082 0.06161 0.05092 -3.13413 D66 -3.10444 -0.00009 0.01105 -0.05382 -0.04289 3.13585 D67 -0.00394 0.00009 0.00018 0.00505 0.00526 0.00131 D68 -0.00151 -0.00002 0.00008 0.00110 0.00119 -0.00032 D69 2.09737 0.00047 0.00043 0.00035 0.00074 2.09811 D70 -2.13738 0.00049 0.00041 0.00064 0.00103 -2.13635 D71 -2.09998 -0.00046 -0.00032 0.00132 0.00105 -2.09893 D72 -0.00109 0.00003 0.00003 0.00057 0.00060 -0.00049 D73 2.04734 0.00005 0.00001 0.00086 0.00089 2.04823 D74 2.13666 -0.00059 -0.00034 -0.00060 -0.00090 2.13576 D75 -2.04764 -0.00010 0.00001 -0.00136 -0.00136 -2.04899 D76 0.00080 -0.00008 0.00000 -0.00106 -0.00107 -0.00027 D77 2.50089 -0.00121 0.00430 -0.08759 -0.08341 2.41749 D78 -1.58112 -0.00107 0.00410 -0.08599 -0.08173 -1.66285 D79 0.47974 -0.00115 0.00403 -0.08389 -0.08012 0.39963 D80 -2.49132 -0.00024 -0.00673 0.08272 0.07631 -2.41501 D81 1.57743 0.00075 -0.00501 0.08696 0.08188 1.65932 D82 -0.48760 0.00129 -0.00441 0.08942 0.08527 -0.40233 Item Value Threshold Converged? Maximum Force 0.025805 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.222450 0.001800 NO RMS Displacement 0.037334 0.001200 NO Predicted change in Energy=-1.982902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861132 2.383466 -1.674151 2 6 0 0.505558 3.002833 -0.298792 3 6 0 -0.959200 0.885847 -0.720474 4 6 0 -0.014941 1.121171 -1.927406 5 1 0 1.943315 2.200803 -1.792647 6 1 0 0.570227 0.224907 -2.195283 7 6 0 -0.990222 3.247863 -0.243610 8 1 0 -1.345768 4.245068 -0.046173 9 6 0 -1.745381 2.157309 -0.461135 10 1 0 -2.821364 2.114256 -0.472351 11 1 0 -1.618180 0.017568 -0.912194 12 1 0 1.087452 3.929199 -0.133065 13 6 0 -0.034499 0.655115 0.509999 14 1 0 -0.659191 0.440520 1.395023 15 1 0 0.597713 -0.234552 0.354933 16 6 0 0.833912 1.910213 0.760462 17 1 0 0.637272 2.315010 1.768710 18 1 0 1.906434 1.657172 0.732719 19 6 0 -0.271355 2.614401 -3.705755 20 1 0 -1.107095 3.263361 -3.999722 21 1 0 0.402930 2.305780 -4.515118 22 8 0 0.485307 3.318563 -2.707762 23 8 0 -0.824000 1.445176 -3.082336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549730 0.000000 3 C 2.542828 2.608633 0.000000 4 C 1.557251 2.542431 1.550383 0.000000 5 H 1.103869 2.223061 3.362032 2.240208 0.000000 6 H 2.239549 3.364184 2.225095 1.103390 2.439600 7 C 2.494221 1.516720 2.409872 2.882561 3.478719 8 H 3.314556 2.243740 3.447968 3.881864 4.248206 9 C 2.883828 2.409978 1.517219 2.493582 3.921899 10 H 3.882986 3.447913 2.244596 3.313520 4.944981 11 H 3.510703 3.714611 1.106760 2.195215 4.269187 12 H 2.194414 1.106444 3.714273 3.509978 2.544418 13 C 2.925724 2.541178 1.556398 2.481640 3.406329 14 H 3.937798 3.284980 2.182578 3.452083 4.475810 15 H 3.322738 3.304014 2.199038 2.724408 3.514783 16 C 2.480332 1.556808 2.541210 2.927076 2.798854 17 H 3.450810 2.182891 3.284397 3.938516 3.795004 18 H 2.722716 2.199380 3.304326 3.324943 2.583480 19 C 2.337365 3.515946 3.517519 2.336238 2.955640 20 H 3.171185 4.045419 4.053137 3.174314 3.912188 21 H 2.878729 4.274790 4.274452 2.876486 3.129801 22 O 1.443607 2.429657 3.457459 2.384897 2.052464 23 O 2.388104 3.455740 2.430951 1.446864 3.145203 6 7 8 9 10 6 H 0.000000 7 C 3.922026 0.000000 8 H 4.944836 1.076946 0.000000 9 C 3.479006 1.344207 2.165785 0.000000 10 H 4.247473 2.165749 2.626666 1.076903 0.000000 11 H 2.545276 3.357997 4.323882 2.190462 2.457075 12 H 4.271070 2.189330 2.455175 3.357405 4.322959 13 C 2.805231 2.864206 3.862191 2.475239 3.295561 14 H 3.801086 3.267395 4.125896 2.751816 3.311113 15 H 2.591420 3.873887 4.899490 3.446310 4.229821 16 C 3.412655 2.474859 3.294421 2.864630 3.862966 17 H 4.481770 2.751069 3.309286 3.267126 4.126114 18 H 3.522786 3.445886 4.228557 3.874426 4.900326 19 C 2.949487 3.592282 4.148009 3.592944 4.148204 20 H 3.911728 3.757962 4.080596 3.761962 4.086748 21 H 3.120843 4.590662 5.175930 4.590432 5.174623 22 O 3.136966 2.873017 3.360848 3.372211 4.169111 23 O 2.054212 3.366850 4.162923 2.868235 3.353976 11 12 13 14 15 11 H 0.000000 12 H 4.819579 0.000000 13 C 2.221969 3.520217 0.000000 14 H 2.534127 4.190071 1.104337 0.000000 15 H 2.565025 4.220759 1.102381 1.765593 0.000000 16 C 3.520318 2.222380 1.546654 2.189069 2.195510 17 H 4.189576 2.534761 2.188808 2.309582 2.915578 18 H 4.221012 2.565622 2.195664 2.915703 2.331114 19 C 4.044930 4.042173 4.654835 5.558247 5.035970 20 H 4.508792 4.495600 5.318929 6.105107 5.839930 21 H 4.722485 4.722970 5.307339 6.287851 5.496237 22 O 4.306424 2.713764 4.209292 5.140608 4.692266 23 O 2.716303 4.303744 3.761965 4.591649 4.081368 16 17 18 19 20 16 C 0.000000 17 H 1.104125 0.000000 18 H 1.102317 1.765446 0.000000 19 C 4.654524 5.557428 5.035782 0.000000 20 H 5.315813 6.100573 5.835855 1.098193 0.000000 21 H 5.307915 6.288203 5.497364 1.097714 1.860852 22 O 3.759461 4.590099 4.076362 1.436792 2.051330 23 O 4.210941 5.140484 4.696259 1.435673 2.056098 21 22 23 21 H 0.000000 22 O 2.073416 0.000000 23 O 2.073370 2.316068 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.455879 0.781031 -0.730196 2 6 0 0.746655 1.303779 0.095823 3 6 0 0.748460 -1.304831 0.085108 4 6 0 -0.456647 -0.776214 -0.734629 5 1 0 -0.505385 1.225405 -1.739457 6 1 0 -0.512697 -1.214176 -1.745825 7 6 0 0.710589 0.665981 1.471452 8 1 0 0.682149 1.303943 2.338636 9 6 0 0.711213 -0.678216 1.466383 10 1 0 0.682233 -1.322704 2.328656 11 1 0 0.729398 -2.410668 0.126083 12 1 0 0.726013 2.408866 0.146582 13 6 0 2.022811 -0.770121 -0.630775 14 1 0 2.917157 -1.153506 -0.108547 15 1 0 2.076732 -1.157924 -1.661282 16 6 0 2.022190 0.776520 -0.624357 17 1 0 2.915846 1.156055 -0.098596 18 1 0 2.076066 1.173170 -1.651425 19 6 0 -2.518028 -0.000476 0.044441 20 1 0 -2.964440 0.004953 1.047792 21 1 0 -3.225828 -0.000194 -0.794603 22 8 0 -1.674032 1.158162 -0.053529 23 8 0 -1.674147 -1.157905 -0.052410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0554057 1.1465384 1.0333453 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0039882879 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001906 0.006905 0.000211 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.110725891351 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 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 -0.000390292 -0.000407510 0.001613440 2 6 -0.000506241 -0.001140447 0.002030681 3 6 0.000430017 0.000460608 0.001707774 4 6 -0.001214810 -0.000061551 0.001250775 5 1 0.000782171 0.000230399 0.000297476 6 1 -0.000058871 -0.000999508 0.000137273 7 6 -0.000982587 -0.004076079 -0.001042003 8 1 -0.000447197 0.000145730 -0.000216992 9 6 0.003731353 0.002242022 0.000242768 10 1 -0.000240056 0.000354164 -0.000127441 11 1 -0.000141443 -0.000113052 0.000483928 12 1 0.000114282 0.000163003 0.000570062 13 6 -0.000629425 0.000267242 -0.000653603 14 1 0.000032918 -0.000114681 0.000093251 15 1 -0.000069494 0.000004389 -0.000065034 16 6 -0.000451086 0.000743077 -0.000641414 17 1 0.000096481 0.000033650 0.000192130 18 1 -0.000007083 0.000068886 -0.000049816 19 6 -0.002590217 0.002616938 -0.000860624 20 1 -0.000515523 -0.000059970 -0.000333419 21 1 0.000522946 -0.000136758 -0.001321452 22 8 0.001510707 0.000967288 -0.002150633 23 8 0.001023449 -0.001187839 -0.001157126 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076079 RMS 0.001116503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003925323 RMS 0.000653032 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.82D-03 DEPred=-1.98D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 4.0363D+00 9.5419D-01 Trust test= 9.17D-01 RLast= 3.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.00421 0.00443 0.00686 0.01065 Eigenvalues --- 0.01280 0.02091 0.02818 0.03176 0.03634 Eigenvalues --- 0.04109 0.04490 0.04661 0.04829 0.05003 Eigenvalues --- 0.05053 0.05135 0.05490 0.06148 0.06745 Eigenvalues --- 0.07650 0.07736 0.07944 0.07974 0.08408 Eigenvalues --- 0.08613 0.08855 0.09044 0.09639 0.10440 Eigenvalues --- 0.10809 0.11422 0.12317 0.15832 0.16002 Eigenvalues --- 0.16393 0.18572 0.21102 0.23659 0.24875 Eigenvalues --- 0.25586 0.27183 0.27327 0.27580 0.27841 Eigenvalues --- 0.28701 0.29550 0.29662 0.29953 0.30743 Eigenvalues --- 0.31444 0.31464 0.31530 0.31566 0.31580 Eigenvalues --- 0.31581 0.31582 0.31582 0.31587 0.31718 Eigenvalues --- 0.31879 0.36617 0.67387 RFO step: Lambda=-7.46276124D-04 EMin= 3.70014440D-03 Quartic linear search produced a step of 0.02684. Iteration 1 RMS(Cart)= 0.03537728 RMS(Int)= 0.00132686 Iteration 2 RMS(Cart)= 0.00156681 RMS(Int)= 0.00038789 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00038789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92856 0.00089 0.00020 0.00482 0.00495 2.93351 R2 2.94278 0.00048 -0.00004 0.00103 0.00091 2.94369 R3 2.08601 0.00070 -0.00010 0.00162 0.00152 2.08753 R4 2.72802 0.00350 -0.00072 0.00863 0.00799 2.73601 R5 2.86619 -0.00095 0.00033 -0.00197 -0.00164 2.86454 R6 2.09088 0.00028 0.00010 0.00207 0.00217 2.09305 R7 2.94194 -0.00103 -0.00005 -0.00340 -0.00338 2.93856 R8 2.92980 0.00037 0.00027 0.00357 0.00378 2.93358 R9 2.86713 -0.00120 0.00036 -0.00260 -0.00223 2.86489 R10 2.09147 0.00009 0.00013 0.00157 0.00169 2.09317 R11 2.94117 -0.00092 -0.00004 -0.00321 -0.00318 2.93799 R12 2.08510 0.00075 0.00002 0.00271 0.00273 2.08784 R13 2.73418 0.00195 -0.00056 0.00100 0.00044 2.73462 R14 2.03513 0.00024 0.00013 0.00212 0.00225 2.03739 R15 2.54018 -0.00393 0.00118 -0.00432 -0.00314 2.53704 R16 2.03505 0.00023 0.00012 0.00201 0.00213 2.03718 R17 2.08689 0.00008 0.00010 0.00109 0.00118 2.08808 R18 2.08320 -0.00003 0.00006 0.00054 0.00060 2.08380 R19 2.92275 -0.00004 0.00017 0.00135 0.00173 2.92448 R20 2.08649 0.00017 0.00009 0.00133 0.00142 2.08791 R21 2.08308 -0.00002 0.00006 0.00059 0.00065 2.08373 R22 2.07528 0.00045 0.00000 0.00045 0.00045 2.07573 R23 2.07438 0.00133 -0.00014 0.00361 0.00347 2.07785 R24 2.71514 0.00156 -0.00039 0.00367 0.00319 2.71833 R25 2.71303 0.00175 -0.00033 0.00469 0.00425 2.71728 A1 1.91688 -0.00055 0.00006 -0.00127 -0.00118 1.91570 A2 1.96745 -0.00023 0.00003 -0.00458 -0.00461 1.96285 A3 1.89317 0.00078 -0.00009 0.00422 0.00465 1.89782 A4 1.98224 0.00044 0.00016 0.00236 0.00258 1.98482 A5 1.83606 -0.00023 0.00017 0.00474 0.00421 1.84026 A6 1.86038 -0.00015 -0.00035 -0.00469 -0.00493 1.85545 A7 1.89983 -0.00060 -0.00049 -0.00836 -0.00881 1.89102 A8 1.92504 -0.00005 0.00036 0.00516 0.00556 1.93060 A9 1.84934 0.00073 0.00011 0.00468 0.00466 1.85400 A10 1.95837 0.00037 -0.00002 0.00005 0.00000 1.95837 A11 1.87196 -0.00015 0.00050 0.00375 0.00426 1.87622 A12 1.95495 -0.00030 -0.00046 -0.00525 -0.00563 1.94931 A13 1.89807 -0.00051 -0.00050 -0.00728 -0.00774 1.89032 A14 1.92502 -0.00009 0.00043 0.00557 0.00606 1.93108 A15 1.85053 0.00072 0.00006 0.00365 0.00358 1.85411 A16 1.95900 0.00032 0.00002 -0.00033 -0.00035 1.95866 A17 1.87230 -0.00017 0.00052 0.00374 0.00426 1.87657 A18 1.95455 -0.00025 -0.00055 -0.00533 -0.00579 1.94875 A19 1.91672 -0.00035 0.00007 -0.00040 -0.00029 1.91644 A20 1.98183 0.00046 0.00020 0.00367 0.00395 1.98577 A21 1.83680 -0.00041 0.00012 0.00392 0.00331 1.84011 A22 1.97002 -0.00033 0.00005 -0.00552 -0.00554 1.96448 A23 1.89107 0.00082 0.00000 0.00387 0.00433 1.89540 A24 1.85945 -0.00015 -0.00045 -0.00488 -0.00516 1.85429 A25 2.07356 0.00011 -0.00006 0.00294 0.00286 2.07641 A26 2.00102 0.00056 -0.00020 0.00070 0.00052 2.00155 A27 2.20859 -0.00067 0.00027 -0.00366 -0.00342 2.20518 A28 2.00033 0.00068 -0.00019 0.00140 0.00124 2.00156 A29 2.07424 -0.00001 -0.00007 0.00202 0.00192 2.07617 A30 2.20859 -0.00068 0.00028 -0.00344 -0.00319 2.20540 A31 1.90319 0.00013 -0.00010 0.00072 0.00063 1.90382 A32 1.92747 -0.00006 -0.00011 -0.00206 -0.00216 1.92531 A33 1.91911 -0.00015 0.00004 -0.00030 -0.00029 1.91883 A34 1.85492 -0.00005 -0.00008 -0.00127 -0.00136 1.85356 A35 1.92359 -0.00022 0.00017 0.00160 0.00175 1.92534 A36 1.93444 0.00036 0.00009 0.00129 0.00141 1.93585 A37 1.91870 -0.00016 0.00008 0.00035 0.00041 1.91910 A38 1.90334 0.00012 -0.00012 0.00044 0.00033 1.90367 A39 1.92751 -0.00005 -0.00009 -0.00200 -0.00208 1.92543 A40 1.92345 -0.00019 0.00013 0.00158 0.00169 1.92514 A41 1.93472 0.00033 0.00009 0.00104 0.00116 1.93588 A42 1.85503 -0.00006 -0.00010 -0.00145 -0.00156 1.85347 A43 2.02221 -0.00035 0.00014 -0.00481 -0.00472 2.01749 A44 1.87244 0.00101 0.00011 0.00845 0.00912 1.88157 A45 1.88027 0.00039 -0.00037 -0.00614 -0.00614 1.87413 A46 1.90333 0.00024 -0.00031 -0.00493 -0.00477 1.89856 A47 1.90461 0.00013 -0.00011 -0.00318 -0.00271 1.90191 A48 1.87574 -0.00153 0.00059 0.01223 0.01058 1.88632 A49 1.89333 0.00088 0.00016 0.01510 0.01268 1.90601 A50 1.88993 0.00163 0.00015 0.01917 0.01671 1.90664 D1 -0.93653 0.00007 -0.00064 -0.00659 -0.00710 -0.94362 D2 -3.09219 0.00004 -0.00053 -0.00443 -0.00481 -3.09700 D3 1.07175 -0.00001 -0.00024 -0.00384 -0.00401 1.06774 D4 3.11732 0.00012 -0.00093 -0.00514 -0.00601 3.11130 D5 0.96166 0.00009 -0.00082 -0.00297 -0.00373 0.95793 D6 -1.15759 0.00003 -0.00053 -0.00238 -0.00293 -1.16052 D7 1.06141 -0.00007 -0.00046 0.00068 -0.00016 1.06124 D8 -1.09426 -0.00010 -0.00035 0.00285 0.00212 -1.09213 D9 3.06968 -0.00015 -0.00005 0.00344 0.00293 3.07261 D10 -0.00306 0.00005 0.00012 0.00240 0.00252 -0.00053 D11 -2.22716 0.00042 -0.00016 0.00727 0.00711 -2.22005 D12 2.02896 0.00062 0.00021 0.00883 0.00924 2.03820 D13 2.21804 -0.00037 0.00034 -0.00296 -0.00261 2.21543 D14 -0.00606 0.00000 0.00006 0.00191 0.00197 -0.00409 D15 -2.03312 0.00020 0.00043 0.00347 0.00410 -2.02902 D16 -2.03721 -0.00047 0.00010 -0.00447 -0.00461 -2.04182 D17 2.02187 -0.00010 -0.00017 0.00040 -0.00003 2.02184 D18 -0.00519 0.00010 0.00020 0.00197 0.00210 -0.00309 D19 -2.28769 0.00057 0.00110 0.06540 0.06684 -2.22085 D20 -0.23738 0.00018 0.00121 0.06840 0.06992 -0.16747 D21 1.87253 0.00050 0.00132 0.07122 0.07259 1.94512 D22 -2.14845 0.00043 0.00157 0.01016 0.01163 -2.13683 D23 0.98750 0.00057 0.00043 0.00703 0.00731 0.99481 D24 -0.01280 0.00018 0.00166 0.01088 0.01252 -0.00028 D25 3.12315 0.00033 0.00053 0.00775 0.00821 3.13136 D26 2.14116 -0.00006 0.00142 0.00691 0.00839 2.14956 D27 -1.00607 0.00009 0.00029 0.00378 0.00408 -1.00199 D28 -1.07127 -0.00016 0.00013 0.00169 0.00180 -1.06948 D29 3.10134 0.00009 -0.00001 -0.00074 -0.00075 3.10059 D30 1.06902 0.00011 0.00024 0.00190 0.00213 1.07115 D31 0.95596 -0.00057 -0.00014 -0.00387 -0.00405 0.95191 D32 -1.15462 -0.00032 -0.00028 -0.00630 -0.00659 -1.16121 D33 3.09625 -0.00029 -0.00003 -0.00366 -0.00371 3.09254 D34 3.11203 -0.00040 -0.00011 -0.00458 -0.00473 3.10730 D35 1.00145 -0.00014 -0.00024 -0.00702 -0.00727 0.99418 D36 -1.03087 -0.00012 0.00000 -0.00438 -0.00439 -1.03526 D37 0.94115 -0.00011 0.00046 0.00280 0.00310 0.94425 D38 -3.11137 -0.00004 0.00082 0.00306 0.00382 -3.10755 D39 -1.05644 0.00011 0.00029 -0.00376 -0.00306 -1.05950 D40 3.09641 -0.00011 0.00044 0.00114 0.00142 3.09783 D41 -0.95611 -0.00004 0.00080 0.00140 0.00214 -0.95397 D42 1.09882 0.00011 0.00027 -0.00542 -0.00474 1.09408 D43 -1.06730 -0.00003 0.00006 0.00008 0.00005 -1.06725 D44 1.16337 0.00004 0.00042 0.00033 0.00077 1.16414 D45 -3.06488 0.00019 -0.00012 -0.00648 -0.00611 -3.07100 D46 -0.98886 -0.00058 -0.00046 -0.00578 -0.00609 -0.99494 D47 2.14627 -0.00044 -0.00166 -0.00867 -0.01022 2.13604 D48 -3.12367 -0.00032 -0.00068 -0.00752 -0.00812 -3.13179 D49 0.01145 -0.00018 -0.00187 -0.01041 -0.01226 -0.00080 D50 1.00541 -0.00009 -0.00037 -0.00320 -0.00358 1.00183 D51 -2.14265 0.00005 -0.00156 -0.00609 -0.00771 -2.15037 D52 -3.10172 -0.00005 -0.00001 0.00115 0.00114 -3.10058 D53 -1.06964 -0.00007 -0.00023 -0.00114 -0.00137 -1.07101 D54 1.07055 0.00024 -0.00017 -0.00109 -0.00123 1.06932 D55 1.15552 0.00027 0.00028 0.00598 0.00627 1.16179 D56 -3.09559 0.00025 0.00006 0.00369 0.00376 -3.09183 D57 -0.95539 0.00056 0.00012 0.00374 0.00390 -0.95149 D58 -1.00133 0.00015 0.00025 0.00723 0.00749 -0.99384 D59 1.03075 0.00013 0.00002 0.00494 0.00498 1.03573 D60 -3.11224 0.00044 0.00008 0.00499 0.00512 -3.10712 D61 0.24584 -0.00030 -0.00155 -0.07137 -0.07318 0.17267 D62 2.29534 -0.00052 -0.00141 -0.06796 -0.06969 2.22565 D63 -1.86352 -0.00054 -0.00161 -0.07519 -0.07685 -1.94037 D64 0.00041 -0.00003 0.00007 -0.00023 -0.00015 0.00026 D65 -3.13413 -0.00018 0.00137 0.00290 0.00432 -3.12981 D66 3.13585 0.00013 -0.00115 -0.00361 -0.00481 3.13104 D67 0.00131 -0.00002 0.00014 -0.00049 -0.00035 0.00097 D68 -0.00032 -0.00001 0.00003 0.00007 0.00010 -0.00022 D69 2.09811 -0.00008 0.00002 0.00184 0.00185 2.09996 D70 -2.13635 -0.00006 0.00003 0.00166 0.00168 -2.13467 D71 -2.09893 0.00007 0.00003 -0.00165 -0.00160 -2.10053 D72 -0.00049 0.00000 0.00002 0.00012 0.00014 -0.00035 D73 2.04823 0.00002 0.00002 -0.00005 -0.00003 2.04820 D74 2.13576 0.00006 -0.00002 -0.00186 -0.00187 2.13389 D75 -2.04899 -0.00002 -0.00004 -0.00009 -0.00013 -2.04912 D76 -0.00027 0.00001 -0.00003 -0.00027 -0.00030 -0.00057 D77 2.41749 -0.00070 -0.00224 -0.11400 -0.11640 2.30109 D78 -1.66285 -0.00031 -0.00219 -0.11755 -0.11932 -1.78217 D79 0.39963 -0.00089 -0.00215 -0.11715 -0.11922 0.28040 D80 -2.41501 0.00016 0.00205 0.10434 0.10684 -2.30817 D81 1.65932 0.00025 0.00220 0.11652 0.11848 1.77780 D82 -0.40233 0.00076 0.00229 0.11724 0.11970 -0.28263 Item Value Threshold Converged? Maximum Force 0.003925 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.215520 0.001800 NO RMS Displacement 0.035278 0.001200 NO Predicted change in Energy=-4.395491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883087 2.369438 -1.672318 2 6 0 0.516091 2.996615 -0.300550 3 6 0 -0.949639 0.880715 -0.723728 4 6 0 0.007382 1.106186 -1.925048 5 1 0 1.967540 2.186464 -1.776175 6 1 0 0.591137 0.202698 -2.177240 7 6 0 -0.978753 3.246781 -0.274881 8 1 0 -1.337689 4.248155 -0.099394 9 6 0 -1.733189 2.157866 -0.492854 10 1 0 -2.810140 2.122611 -0.525725 11 1 0 -1.610613 0.011379 -0.908848 12 1 0 1.098521 3.922538 -0.126754 13 6 0 -0.042263 0.657237 0.518795 14 1 0 -0.678457 0.449039 1.397915 15 1 0 0.588140 -0.236263 0.376695 16 6 0 0.827212 1.912571 0.770031 17 1 0 0.621662 2.326718 1.773515 18 1 0 1.899917 1.657655 0.756327 19 6 0 -0.300814 2.632094 -3.688530 20 1 0 -1.172262 3.271050 -3.885674 21 1 0 0.313068 2.382103 -4.565836 22 8 0 0.525887 3.302059 -2.720577 23 8 0 -0.785770 1.415341 -3.095274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552348 0.000000 3 C 2.544603 2.608540 0.000000 4 C 1.557735 2.543914 1.552384 0.000000 5 H 1.104674 2.222728 3.364902 2.243075 0.000000 6 H 2.243869 3.366538 2.224050 1.104837 2.447584 7 C 2.487771 1.515850 2.408439 2.877092 3.472578 8 H 3.306888 2.245733 3.446742 3.874815 4.241073 9 C 2.877637 2.408266 1.516037 2.487327 3.917031 10 H 3.874986 3.446505 2.245656 3.306002 4.939021 11 H 3.515945 3.715445 1.107656 2.202084 4.276264 12 H 2.201658 1.107594 3.715377 3.515150 2.547496 13 C 2.930679 2.540822 1.554715 2.485234 3.412438 14 H 3.943689 3.286621 2.182030 3.456053 4.482723 15 H 3.327931 3.303838 2.196209 2.727172 3.522386 16 C 2.485340 1.555021 2.540324 2.930159 2.803307 17 H 3.456000 2.182121 3.285748 3.942894 3.798863 18 H 2.727434 2.196537 3.303660 3.327999 2.588007 19 C 2.352811 3.504087 3.504048 2.352285 3.000186 20 H 3.152191 3.972275 3.970033 3.149960 3.935056 21 H 2.949157 4.314106 4.313976 2.948757 3.249270 22 O 1.447833 2.439247 3.468068 2.392399 2.053000 23 O 2.391692 3.464932 2.436577 1.447099 3.148868 6 7 8 9 10 6 H 0.000000 7 C 3.917904 0.000000 8 H 4.939994 1.078138 0.000000 9 C 3.473087 1.342543 2.163456 0.000000 10 H 4.240549 2.163482 2.620650 1.078028 0.000000 11 H 2.548161 3.356931 4.322034 2.189859 2.458241 12 H 4.277750 2.189443 2.458027 3.356588 4.321637 13 C 2.806494 2.865776 3.867167 2.476803 3.301437 14 H 3.801880 3.273498 4.136401 2.758180 3.323448 15 H 2.591386 3.874442 4.903619 3.446235 4.234023 16 C 3.415525 2.476584 3.301159 2.865433 3.866967 17 H 4.485629 2.757494 3.322464 3.272655 4.135871 18 H 3.526418 3.446078 4.233797 3.874290 4.903516 19 C 2.996922 3.534182 4.070462 3.533969 4.069352 20 H 3.929772 3.616056 3.913824 3.614560 3.910347 21 H 3.245384 4.563854 5.114318 4.563621 5.113146 22 O 3.147303 2.872008 3.352404 3.372737 4.163838 23 O 2.051625 3.368387 4.159898 2.867322 3.346772 11 12 13 14 15 11 H 0.000000 12 H 4.821644 0.000000 13 C 2.216984 3.518567 0.000000 14 H 2.526186 4.188970 1.104963 0.000000 15 H 2.558996 4.220139 1.102698 1.765446 0.000000 16 C 3.517977 2.217611 1.547569 2.191622 2.197580 17 H 4.187950 2.526868 2.191412 2.314534 2.919093 18 H 4.219817 2.559641 2.197571 2.918973 2.334910 19 C 4.038608 4.038519 4.654943 5.547997 5.054084 20 H 4.436113 4.439636 5.244832 6.010317 5.793793 21 H 4.763869 4.763961 5.380975 6.347140 5.600010 22 O 4.321524 2.727787 4.220357 5.152878 4.702839 23 O 2.726157 4.318414 3.766832 4.597174 4.082890 16 17 18 19 20 16 C 0.000000 17 H 1.104875 0.000000 18 H 1.102662 1.765291 0.000000 19 C 4.654989 5.547807 5.054652 0.000000 20 H 5.245851 6.011352 5.795645 1.098431 0.000000 21 H 5.381104 6.347100 5.600744 1.099551 1.859853 22 O 3.769061 4.599710 4.084224 1.438479 2.059641 23 O 4.217764 5.149426 4.701751 1.437923 2.053719 21 22 23 21 H 0.000000 22 O 2.072822 0.000000 23 O 2.074760 2.328207 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.445784 0.780256 -0.747606 2 6 0 0.748324 1.304258 0.094600 3 6 0 0.749220 -1.304277 0.090063 4 6 0 -0.445345 -0.777477 -0.749812 5 1 0 -0.477629 1.226087 -1.757817 6 1 0 -0.481060 -1.221493 -1.760871 7 6 0 0.677962 0.668978 1.469108 8 1 0 0.624016 1.306493 2.336889 9 6 0 0.678234 -0.673563 1.466844 10 1 0 0.623721 -1.314152 2.332188 11 1 0 0.736966 -2.410949 0.135107 12 1 0 0.735171 2.410687 0.143650 13 6 0 2.035519 -0.772478 -0.602587 14 1 0 2.920770 -1.156847 -0.064503 15 1 0 2.106431 -1.164253 -1.630899 16 6 0 2.035150 0.775089 -0.599769 17 1 0 2.920022 1.157683 -0.059980 18 1 0 2.106454 1.170653 -1.626565 19 6 0 -2.503502 -0.001164 0.083598 20 1 0 -2.857589 -0.006455 1.123380 21 1 0 -3.289109 -0.000259 -0.685709 22 8 0 -1.679553 1.164420 -0.094571 23 8 0 -1.676301 -1.163786 -0.094367 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0520120 1.1482645 1.0335704 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8975612490 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000890 0.004171 -0.000081 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.111255893914 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9970 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 -0.001436961 0.000255223 -0.000033963 2 6 -0.000538390 -0.000270350 0.000503621 3 6 -0.000002249 0.000455644 0.000674329 4 6 -0.000751264 0.001004471 0.000194718 5 1 0.000134538 0.000434534 -0.000228107 6 1 -0.000238906 -0.000142349 -0.000086489 7 6 -0.000663684 -0.001676219 -0.000143643 8 1 0.000017901 -0.000189346 -0.000124033 9 6 0.001366518 0.001073597 0.000407964 10 1 0.000150587 0.000080983 -0.000033847 11 1 0.000238232 0.000295366 -0.000155769 12 1 -0.000108055 -0.000266286 -0.000197477 13 6 0.000108767 0.000650622 -0.000206674 14 1 0.000277617 0.000163917 -0.000101096 15 1 0.000087667 0.000203543 0.000097407 16 6 -0.000493409 -0.000157976 -0.000433747 17 1 -0.000032083 -0.000243451 -0.000154058 18 1 -0.000162538 -0.000164782 0.000004074 19 6 -0.001597048 0.000827570 0.001288812 20 1 -0.000155666 0.000613558 -0.000077550 21 1 0.000155190 -0.000215329 -0.000035572 22 8 0.001234838 -0.002113843 -0.000533877 23 8 0.002408399 -0.000619097 -0.000625026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002408399 RMS 0.000677445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941563 RMS 0.000316783 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -5.30D-04 DEPred=-4.40D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 4.0363D+00 1.0211D+00 Trust test= 1.21D+00 RLast= 3.40D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00155 0.00418 0.00443 0.00686 0.01065 Eigenvalues --- 0.01278 0.02091 0.02826 0.03163 0.03643 Eigenvalues --- 0.04106 0.04490 0.04654 0.04848 0.05050 Eigenvalues --- 0.05070 0.05122 0.05451 0.05981 0.06745 Eigenvalues --- 0.07629 0.07755 0.07976 0.08008 0.08523 Eigenvalues --- 0.08804 0.08892 0.09145 0.09583 0.10608 Eigenvalues --- 0.10907 0.11498 0.12308 0.15876 0.16005 Eigenvalues --- 0.16429 0.18604 0.20856 0.23987 0.25424 Eigenvalues --- 0.25669 0.27185 0.27585 0.27590 0.28323 Eigenvalues --- 0.28816 0.29454 0.29643 0.30025 0.31290 Eigenvalues --- 0.31457 0.31507 0.31526 0.31578 0.31581 Eigenvalues --- 0.31582 0.31582 0.31583 0.31604 0.31764 Eigenvalues --- 0.32388 0.42539 0.65319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.00802609D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93576 -0.93576 Iteration 1 RMS(Cart)= 0.05907916 RMS(Int)= 0.00998687 Iteration 2 RMS(Cart)= 0.01269083 RMS(Int)= 0.00207907 Iteration 3 RMS(Cart)= 0.00023448 RMS(Int)= 0.00206886 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00206886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93351 -0.00014 0.00463 -0.00056 0.00376 2.93728 R2 2.94369 -0.00086 0.00086 -0.00747 -0.00675 2.93694 R3 2.08753 0.00008 0.00142 -0.00072 0.00070 2.08823 R4 2.73601 -0.00107 0.00747 -0.01837 -0.01064 2.72536 R5 2.86454 -0.00050 -0.00154 -0.00159 -0.00323 2.86131 R6 2.09305 -0.00031 0.00203 -0.00215 -0.00011 2.09294 R7 2.93856 -0.00060 -0.00316 -0.00155 -0.00433 2.93424 R8 2.93358 -0.00015 0.00354 0.00007 0.00332 2.93690 R9 2.86489 -0.00055 -0.00209 -0.00187 -0.00405 2.86084 R10 2.09317 -0.00035 0.00158 -0.00217 -0.00059 2.09258 R11 2.93799 -0.00048 -0.00298 -0.00049 -0.00309 2.93489 R12 2.08784 0.00001 0.00256 -0.00104 0.00152 2.08936 R13 2.73462 -0.00054 0.00041 -0.01012 -0.00956 2.72506 R14 2.03739 -0.00020 0.00211 -0.00172 0.00039 2.03777 R15 2.53704 -0.00194 -0.00294 -0.00310 -0.00628 2.53076 R16 2.03718 -0.00015 0.00199 -0.00142 0.00057 2.03775 R17 2.08808 -0.00027 0.00111 -0.00177 -0.00066 2.08742 R18 2.08380 -0.00013 0.00056 -0.00096 -0.00040 2.08340 R19 2.92448 -0.00131 0.00162 -0.00529 -0.00256 2.92192 R20 2.08791 -0.00023 0.00133 -0.00159 -0.00026 2.08765 R21 2.08373 -0.00012 0.00061 -0.00092 -0.00031 2.08342 R22 2.07573 0.00049 0.00042 0.00188 0.00231 2.07804 R23 2.07785 0.00016 0.00325 -0.00095 0.00229 2.08015 R24 2.71833 -0.00083 0.00298 -0.00816 -0.00574 2.71259 R25 2.71728 -0.00048 0.00398 -0.00664 -0.00330 2.71399 A1 1.91570 -0.00012 -0.00110 0.00094 0.00006 1.91576 A2 1.96285 -0.00003 -0.00431 0.00033 -0.00444 1.95841 A3 1.89782 0.00038 0.00435 0.00137 0.00826 1.90608 A4 1.98482 0.00020 0.00242 0.00311 0.00607 1.99089 A5 1.84026 -0.00007 0.00394 0.00572 0.00589 1.84615 A6 1.85545 -0.00036 -0.00461 -0.01158 -0.01538 1.84006 A7 1.89102 0.00009 -0.00825 0.00246 -0.00545 1.88557 A8 1.93060 -0.00015 0.00521 -0.00322 0.00218 1.93278 A9 1.85400 0.00003 0.00436 -0.00297 0.00065 1.85465 A10 1.95837 0.00009 0.00000 0.00119 0.00090 1.95927 A11 1.87622 -0.00008 0.00398 0.00066 0.00459 1.88081 A12 1.94931 0.00002 -0.00527 0.00179 -0.00295 1.94636 A13 1.89032 0.00011 -0.00724 0.00256 -0.00434 1.88598 A14 1.93108 -0.00018 0.00567 -0.00387 0.00199 1.93307 A15 1.85411 0.00003 0.00335 -0.00224 0.00037 1.85449 A16 1.95866 0.00006 -0.00032 0.00076 0.00014 1.95880 A17 1.87657 -0.00011 0.00399 0.00012 0.00406 1.88063 A18 1.94875 0.00008 -0.00542 0.00263 -0.00225 1.94650 A19 1.91644 -0.00017 -0.00027 -0.00066 -0.00072 1.91571 A20 1.98577 0.00017 0.00369 0.00098 0.00525 1.99102 A21 1.84011 -0.00015 0.00310 0.00356 0.00285 1.84297 A22 1.96448 -0.00006 -0.00518 -0.00161 -0.00726 1.95723 A23 1.89540 0.00044 0.00405 0.00564 0.01220 1.90759 A24 1.85429 -0.00022 -0.00483 -0.00743 -0.01138 1.84291 A25 2.07641 0.00000 0.00267 -0.00119 0.00137 2.07778 A26 2.00155 0.00011 0.00049 -0.00031 0.00040 2.00195 A27 2.20518 -0.00011 -0.00320 0.00159 -0.00173 2.20345 A28 2.00156 0.00013 0.00116 -0.00058 0.00080 2.00237 A29 2.07617 0.00000 0.00180 -0.00073 0.00094 2.07710 A30 2.20540 -0.00013 -0.00299 0.00143 -0.00169 2.20371 A31 1.90382 0.00012 0.00059 0.00204 0.00266 1.90648 A32 1.92531 0.00011 -0.00202 0.00279 0.00080 1.92611 A33 1.91883 -0.00002 -0.00027 0.00014 -0.00023 1.91859 A34 1.85356 0.00002 -0.00127 0.00026 -0.00104 1.85252 A35 1.92534 -0.00017 0.00163 -0.00261 -0.00110 1.92423 A36 1.93585 -0.00006 0.00132 -0.00254 -0.00104 1.93481 A37 1.91910 -0.00001 0.00038 -0.00045 -0.00017 1.91894 A38 1.90367 0.00011 0.00031 0.00219 0.00252 1.90619 A39 1.92543 0.00010 -0.00195 0.00246 0.00054 1.92597 A40 1.92514 -0.00015 0.00158 -0.00207 -0.00061 1.92453 A41 1.93588 -0.00006 0.00108 -0.00253 -0.00128 1.93460 A42 1.85347 0.00003 -0.00146 0.00052 -0.00096 1.85251 A43 2.01749 0.00006 -0.00442 0.00204 -0.00255 2.01494 A44 1.88157 0.00012 0.00854 -0.00673 0.00430 1.88587 A45 1.87413 0.00080 -0.00574 0.01164 0.00817 1.88231 A46 1.89856 -0.00018 -0.00447 -0.00691 -0.00850 1.89006 A47 1.90191 -0.00033 -0.00253 -0.01208 -0.01153 1.89037 A48 1.88632 -0.00050 0.00990 0.01341 0.01143 1.89775 A49 1.90601 0.00060 0.01186 0.01398 0.01188 1.91788 A50 1.90664 0.00033 0.01564 0.01173 0.01313 1.91977 D1 -0.94362 0.00014 -0.00664 0.00300 -0.00294 -0.94656 D2 -3.09700 0.00007 -0.00450 0.00194 -0.00183 -3.09883 D3 1.06774 0.00011 -0.00375 0.00344 0.00009 1.06783 D4 3.11130 0.00000 -0.00563 -0.00215 -0.00762 3.10369 D5 0.95793 -0.00008 -0.00349 -0.00321 -0.00650 0.95142 D6 -1.16052 -0.00003 -0.00274 -0.00171 -0.00458 -1.16510 D7 1.06124 0.00021 -0.00015 0.01108 0.00876 1.07000 D8 -1.09213 0.00014 0.00199 0.01002 0.00987 -1.08227 D9 3.07261 0.00018 0.00274 0.01152 0.01179 3.08440 D10 -0.00053 -0.00002 0.00236 -0.00232 0.00006 -0.00047 D11 -2.22005 0.00006 0.00665 -0.00037 0.00631 -2.21374 D12 2.03820 0.00032 0.00864 0.00590 0.01558 2.05377 D13 2.21543 0.00000 -0.00244 0.00133 -0.00112 2.21431 D14 -0.00409 0.00008 0.00185 0.00328 0.00513 0.00105 D15 -2.02902 0.00034 0.00384 0.00954 0.01440 -2.01462 D16 -2.04182 -0.00038 -0.00432 -0.00749 -0.01290 -2.05472 D17 2.02184 -0.00030 -0.00003 -0.00554 -0.00665 2.01519 D18 -0.00309 -0.00003 0.00196 0.00072 0.00261 -0.00048 D19 -2.22085 0.00035 0.06254 0.08412 0.14764 -2.07322 D20 -0.16747 0.00036 0.06543 0.08891 0.15498 -0.01249 D21 1.94512 0.00038 0.06793 0.08963 0.15726 2.10238 D22 -2.13683 0.00006 0.01088 -0.01096 -0.00054 -2.13736 D23 0.99481 0.00003 0.00684 -0.00142 0.00468 0.99949 D24 -0.00028 0.00000 0.01172 -0.01254 -0.00098 -0.00126 D25 3.13136 -0.00004 0.00768 -0.00300 0.00425 3.13560 D26 2.14956 0.00002 0.00786 -0.00906 -0.00090 2.14865 D27 -1.00199 -0.00001 0.00382 0.00048 0.00432 -0.99768 D28 -1.06948 -0.00016 0.00168 -0.00091 0.00056 -1.06892 D29 3.10059 -0.00003 -0.00070 0.00055 -0.00018 3.10041 D30 1.07115 -0.00018 0.00199 -0.00275 -0.00080 1.07035 D31 0.95191 -0.00007 -0.00379 0.00079 -0.00321 0.94870 D32 -1.16121 0.00005 -0.00617 0.00224 -0.00395 -1.16515 D33 3.09254 -0.00010 -0.00347 -0.00106 -0.00457 3.08797 D34 3.10730 0.00000 -0.00443 0.00388 -0.00082 3.10647 D35 0.99418 0.00013 -0.00680 0.00533 -0.00156 0.99262 D36 -1.03526 -0.00003 -0.00411 0.00203 -0.00218 -1.03744 D37 0.94425 -0.00010 0.00290 0.00049 0.00266 0.94691 D38 -3.10755 -0.00005 0.00357 0.00000 0.00343 -3.10412 D39 -1.05950 -0.00007 -0.00286 -0.00652 -0.00716 -1.06666 D40 3.09783 -0.00006 0.00133 0.00066 0.00121 3.09904 D41 -0.95397 -0.00001 0.00200 0.00017 0.00199 -0.95198 D42 1.09408 -0.00004 -0.00444 -0.00634 -0.00861 1.08547 D43 -1.06725 -0.00005 0.00005 0.00025 -0.00015 -1.06740 D44 1.16414 0.00000 0.00072 -0.00024 0.00063 1.16477 D45 -3.07100 -0.00002 -0.00572 -0.00675 -0.00997 -3.08096 D46 -0.99494 -0.00003 -0.00570 0.00217 -0.00280 -0.99774 D47 2.13604 -0.00008 -0.00956 0.01348 0.00438 2.14042 D48 -3.13179 0.00008 -0.00760 0.00477 -0.00239 -3.13418 D49 -0.00080 0.00003 -0.01147 0.01609 0.00478 0.00398 D50 1.00183 0.00001 -0.00335 0.00090 -0.00247 0.99936 D51 -2.15037 -0.00004 -0.00722 0.01221 0.00470 -2.14567 D52 -3.10058 0.00003 0.00106 0.00006 0.00115 -3.09943 D53 -1.07101 0.00019 -0.00128 0.00315 0.00191 -1.06910 D54 1.06932 0.00017 -0.00115 0.00190 0.00097 1.07029 D55 1.16179 -0.00007 0.00587 -0.00185 0.00404 1.16583 D56 -3.09183 0.00009 0.00352 0.00124 0.00480 -3.08703 D57 -0.95149 0.00008 0.00365 0.00000 0.00386 -0.94763 D58 -0.99384 -0.00013 0.00701 -0.00458 0.00252 -0.99132 D59 1.03573 0.00003 0.00466 -0.00148 0.00328 1.03901 D60 -3.10712 0.00002 0.00479 -0.00273 0.00234 -3.10478 D61 0.17267 -0.00035 -0.06848 -0.09040 -0.15939 0.01328 D62 2.22565 -0.00041 -0.06522 -0.08654 -0.15267 2.07298 D63 -1.94037 -0.00037 -0.07191 -0.08963 -0.16121 -2.10158 D64 0.00026 -0.00002 -0.00014 -0.00152 -0.00167 -0.00141 D65 -3.12981 0.00002 0.00404 -0.01380 -0.00947 -3.13928 D66 3.13104 -0.00006 -0.00450 0.00881 0.00401 3.13506 D67 0.00097 -0.00001 -0.00032 -0.00346 -0.00379 -0.00282 D68 -0.00022 0.00000 0.00010 -0.00081 -0.00071 -0.00093 D69 2.09996 0.00002 0.00173 0.00030 0.00193 2.10189 D70 -2.13467 -0.00008 0.00157 -0.00191 -0.00042 -2.13509 D71 -2.10053 -0.00003 -0.00150 -0.00176 -0.00316 -2.10369 D72 -0.00035 0.00000 0.00013 -0.00066 -0.00053 -0.00088 D73 2.04820 -0.00011 -0.00002 -0.00287 -0.00287 2.04533 D74 2.13389 0.00009 -0.00175 0.00111 -0.00056 2.13332 D75 -2.04912 0.00011 -0.00012 0.00221 0.00208 -2.04705 D76 -0.00057 0.00001 -0.00028 0.00000 -0.00027 -0.00084 D77 2.30109 0.00006 -0.10892 -0.13115 -0.24137 2.05971 D78 -1.78217 0.00010 -0.11166 -0.13749 -0.24719 -2.02936 D79 0.28040 -0.00068 -0.11157 -0.14819 -0.25929 0.02112 D80 -2.30817 0.00040 0.09998 0.14420 0.24583 -2.06235 D81 1.77780 0.00002 0.11087 0.14178 0.25101 2.02881 D82 -0.28263 0.00070 0.11201 0.14916 0.26117 -0.02147 Item Value Threshold Converged? Maximum Force 0.001942 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.512074 0.001800 NO RMS Displacement 0.070219 0.001200 NO Predicted change in Energy=-4.223774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.923601 2.337365 -1.672629 2 6 0 0.528622 2.988602 -0.317692 3 6 0 -0.935487 0.875369 -0.739620 4 6 0 0.049863 1.076969 -1.924438 5 1 0 2.010837 2.154219 -1.746812 6 1 0 0.630573 0.162031 -2.143763 7 6 0 -0.963332 3.246002 -0.338564 8 1 0 -1.323338 4.251390 -0.188853 9 6 0 -1.715783 2.159399 -0.554490 10 1 0 -2.792369 2.129436 -0.608018 11 1 0 -1.596571 0.006053 -0.922557 12 1 0 1.111557 3.913882 -0.142551 13 6 0 -0.058094 0.667926 0.524976 14 1 0 -0.712156 0.475745 1.394136 15 1 0 0.572317 -0.229384 0.411428 16 6 0 0.810148 1.922567 0.775601 17 1 0 0.585014 2.351663 1.768392 18 1 0 1.881287 1.661886 0.790110 19 6 0 -0.348618 2.655820 -3.629381 20 1 0 -1.254592 3.278901 -3.614696 21 1 0 0.121326 2.527642 -4.616502 22 8 0 0.614134 3.249808 -2.745765 23 8 0 -0.698885 1.357760 -3.124440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554339 0.000000 3 C 2.542468 2.605262 0.000000 4 C 1.554163 2.542672 1.554140 0.000000 5 H 1.105046 2.221607 3.366113 2.244423 0.000000 6 H 2.244975 3.366665 2.221039 1.105640 2.455914 7 C 2.483116 1.514139 2.404480 2.871631 3.467107 8 H 3.303606 2.245215 3.442571 3.869740 4.235809 9 C 2.871978 2.404372 1.513893 2.483127 3.912717 10 H 3.871054 3.442591 2.244552 3.304381 4.936421 11 H 3.514099 3.711860 1.107343 2.204853 4.278716 12 H 2.204965 1.107534 3.712067 3.514312 2.545343 13 C 2.929201 2.537688 1.553079 2.485679 3.413292 14 H 3.942889 3.283951 2.182313 3.457611 4.483025 15 H 3.324890 3.299842 2.195191 2.726863 3.522627 16 C 2.485710 1.552732 2.537668 2.929723 2.803191 17 H 3.457668 2.181884 3.283518 3.943124 3.798501 18 H 2.727365 2.194790 3.300439 3.326411 2.587498 19 C 2.355596 3.442031 3.444581 2.357624 3.059852 20 H 3.066372 3.759569 3.760965 3.067097 3.926440 21 H 3.057162 4.342596 4.344776 3.058884 3.456128 22 O 1.442201 2.443580 3.473313 2.390441 2.036910 23 O 2.387434 3.470483 2.444596 1.442038 3.142419 6 7 8 9 10 6 H 0.000000 7 C 3.912820 0.000000 8 H 4.935818 1.078342 0.000000 9 C 3.467083 1.339221 2.159659 0.000000 10 H 4.236240 2.159792 2.614659 1.078331 0.000000 11 H 2.544769 3.352508 4.316928 2.187827 2.457157 12 H 4.279321 2.188527 2.458611 3.352873 4.317585 13 C 2.802207 2.865595 3.866730 2.477433 3.300900 14 H 3.797113 3.277143 4.139431 2.763893 3.327250 15 H 2.585653 3.872856 4.902161 3.445967 4.233723 16 C 3.413857 2.477514 3.302325 2.864535 3.864624 17 H 4.483473 2.763419 3.328900 3.275121 4.135628 18 H 3.524410 3.446039 4.234799 3.872258 4.900655 19 C 3.063472 3.399362 3.915757 3.401548 3.921433 20 H 3.928406 3.289218 3.561862 3.291024 3.567372 21 H 3.459753 4.471384 4.966128 4.473311 4.971532 22 O 3.145957 2.878026 3.360768 3.379230 4.174861 23 O 2.039352 3.375869 4.169017 2.877734 3.363115 11 12 13 14 15 11 H 0.000000 12 H 4.818039 0.000000 13 C 2.213671 3.514243 0.000000 14 H 2.523859 4.184271 1.104613 0.000000 15 H 2.557151 4.214774 1.102487 1.764311 0.000000 16 C 3.514124 2.213410 1.546215 2.189359 2.195468 17 H 4.183588 2.523782 2.189667 2.311231 2.916045 18 H 4.215508 2.556135 2.195325 2.915086 2.331030 19 C 3.988177 3.984070 4.614630 5.488224 5.049818 20 H 4.251600 4.249430 5.038421 5.765442 5.644053 21 H 4.791119 4.787323 5.470424 6.405680 5.751927 22 O 4.328193 2.732243 4.220871 5.156865 4.698339 23 O 2.735187 4.324711 3.768916 4.603874 4.078890 16 17 18 19 20 16 C 0.000000 17 H 1.104737 0.000000 18 H 1.102499 1.764413 0.000000 19 C 4.613487 5.486359 5.048988 0.000000 20 H 5.037608 5.763815 5.643651 1.099652 0.000000 21 H 5.469494 6.404127 5.751387 1.100765 1.860418 22 O 3.768290 4.602731 4.077939 1.435441 2.061074 23 O 4.219775 5.155196 4.698243 1.436179 2.059112 21 22 23 21 H 0.000000 22 O 2.064955 0.000000 23 O 2.065821 2.333936 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.433228 0.776065 -0.775630 2 6 0 0.739889 1.302705 0.097535 3 6 0 0.742989 -1.302555 0.096147 4 6 0 -0.431546 -0.778097 -0.776069 5 1 0 -0.438209 1.227032 -1.784457 6 1 0 -0.434498 -1.228878 -1.785636 7 6 0 0.625646 0.668796 1.467836 8 1 0 0.546957 1.305681 2.334443 9 6 0 0.628251 -0.670422 1.466955 10 1 0 0.554498 -1.308966 2.332762 11 1 0 0.733592 -2.408873 0.142841 12 1 0 0.727651 2.409161 0.144820 13 6 0 2.044968 -0.771036 -0.562937 14 1 0 2.917863 -1.152990 -0.004068 15 1 0 2.142808 -1.162328 -1.588995 16 6 0 2.043221 0.775177 -0.561262 17 1 0 2.914763 1.158237 -0.000794 18 1 0 2.141044 1.168701 -1.586480 19 6 0 -2.445068 -0.000387 0.172239 20 1 0 -2.587794 -0.002493 1.262587 21 1 0 -3.369236 -0.000904 -0.425755 22 8 0 -1.684678 1.166664 -0.174589 23 8 0 -1.682845 -1.167271 -0.174181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0461747 1.1595909 1.0445271 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.4760386406 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000486 0.005023 -0.000212 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112151303652 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9970 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 0.000314290 0.000696729 0.002105418 2 6 0.000288601 0.000182395 -0.000155942 3 6 0.000037428 -0.000343460 -0.000049377 4 6 -0.000598047 -0.000512410 0.001431482 5 1 0.000391129 0.000062714 -0.000208563 6 1 -0.000102721 -0.000003823 -0.000452126 7 6 0.000641906 0.002261152 0.001443724 8 1 0.000179793 0.000077253 -0.000131427 9 6 -0.002184517 -0.001590205 0.000711981 10 1 -0.000004693 -0.000078115 -0.000280443 11 1 0.000199813 0.000120625 -0.000474478 12 1 -0.000048381 -0.000150109 -0.000537209 13 6 0.000096669 0.000216029 0.000323432 14 1 -0.000035316 0.000049345 -0.000024133 15 1 0.000114218 -0.000082386 -0.000011387 16 6 -0.000147158 -0.000302935 0.000357057 17 1 -0.000053461 -0.000037248 -0.000056397 18 1 0.000132520 -0.000079460 0.000007497 19 6 -0.003456763 0.002093187 -0.000640887 20 1 -0.000436054 0.000538490 -0.000275409 21 1 0.000119232 -0.000240225 0.000568116 22 8 0.002626764 -0.000847443 -0.001609828 23 8 0.001924748 -0.002030100 -0.002041100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003456763 RMS 0.000969578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002486503 RMS 0.000458168 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -8.95D-04 DEPred=-4.22D-04 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-01 DXNew= 4.0363D+00 2.1787D+00 Trust test= 2.12D+00 RLast= 7.26D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- -0.09561 0.00054 0.00416 0.00452 0.00688 Eigenvalues --- 0.01065 0.01265 0.02130 0.02995 0.03157 Eigenvalues --- 0.03677 0.04104 0.04488 0.04660 0.04881 Eigenvalues --- 0.05052 0.05099 0.05126 0.05448 0.06535 Eigenvalues --- 0.06766 0.07730 0.07962 0.07974 0.08192 Eigenvalues --- 0.08479 0.08767 0.09076 0.09556 0.10241 Eigenvalues --- 0.11016 0.11560 0.12014 0.15566 0.16006 Eigenvalues --- 0.16042 0.16802 0.18662 0.20872 0.24426 Eigenvalues --- 0.25673 0.25753 0.27185 0.27560 0.27603 Eigenvalues --- 0.28447 0.28962 0.29524 0.29965 0.30825 Eigenvalues --- 0.31288 0.31465 0.31521 0.31531 0.31578 Eigenvalues --- 0.31582 0.31582 0.31582 0.31599 0.31665 Eigenvalues --- 0.32334 0.33940 0.57219 Use linear search instead of GDIIS. RFO step: Lambda=-9.58679634D-02 EMin=-9.56107943D-02 I= 1 Eig= -9.56D-02 Dot1= 2.98D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.98D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.87D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07913019 RMS(Int)= 0.00259734 Iteration 2 RMS(Cart)= 0.00276133 RMS(Int)= 0.00093579 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00093578 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93728 0.00053 0.00000 0.02761 0.02676 2.96404 R2 2.93694 0.00091 0.00000 0.08070 0.07897 3.01592 R3 2.08823 0.00039 0.00000 0.02017 0.02017 2.10840 R4 2.72536 0.00132 0.00000 0.19035 0.19047 2.91583 R5 2.86131 0.00065 0.00000 0.08895 0.08960 2.95091 R6 2.09294 -0.00024 0.00000 0.00734 0.00734 2.10028 R7 2.93424 0.00045 0.00000 0.08002 0.07999 3.01422 R8 2.93690 0.00066 0.00000 0.04441 0.04401 2.98091 R9 2.86084 0.00077 0.00000 0.10766 0.10864 2.96948 R10 2.09258 -0.00014 0.00000 0.01948 0.01948 2.11206 R11 2.93489 0.00035 0.00000 0.05767 0.05753 2.99242 R12 2.08936 0.00004 0.00000 0.00323 0.00323 2.09259 R13 2.72506 0.00138 0.00000 0.12663 0.12657 2.85163 R14 2.03777 -0.00001 0.00000 0.00195 0.00195 2.03972 R15 2.53076 0.00249 0.00000 0.19300 0.19508 2.72584 R16 2.03775 0.00002 0.00000 0.00032 0.00032 2.03808 R17 2.08742 -0.00001 0.00000 0.02074 0.02074 2.10816 R18 2.08340 0.00013 0.00000 0.02376 0.02376 2.10716 R19 2.92192 -0.00001 0.00000 0.07790 0.07765 2.99957 R20 2.08765 -0.00005 0.00000 0.01308 0.01308 2.10073 R21 2.08342 0.00015 0.00000 0.02422 0.02422 2.10764 R22 2.07804 0.00066 0.00000 0.00618 0.00618 2.08422 R23 2.08015 -0.00043 0.00000 -0.05166 -0.05166 2.02848 R24 2.71259 0.00146 0.00000 0.15815 0.15810 2.87069 R25 2.71399 0.00113 0.00000 0.11041 0.11028 2.82427 A1 1.91576 0.00009 0.00000 0.00387 0.00312 1.91888 A2 1.95841 -0.00004 0.00000 0.01639 0.01639 1.97480 A3 1.90608 0.00071 0.00000 0.05321 0.05361 1.95968 A4 1.99089 -0.00006 0.00000 -0.03048 -0.02969 1.96120 A5 1.84615 -0.00043 0.00000 -0.04189 -0.04260 1.80355 A6 1.84006 -0.00025 0.00000 -0.00037 -0.00254 1.83752 A7 1.88557 0.00069 0.00000 0.08618 0.08610 1.97166 A8 1.93278 -0.00023 0.00000 -0.03900 -0.03961 1.89318 A9 1.85465 -0.00032 0.00000 -0.00875 -0.00667 1.84798 A10 1.95927 -0.00017 0.00000 -0.01505 -0.01347 1.94580 A11 1.88081 -0.00030 0.00000 -0.05379 -0.05494 1.82587 A12 1.94636 0.00033 0.00000 0.03233 0.03171 1.97807 A13 1.88598 0.00070 0.00000 0.07741 0.07718 1.96316 A14 1.93307 -0.00026 0.00000 -0.03531 -0.03649 1.89657 A15 1.85449 -0.00030 0.00000 -0.00896 -0.00680 1.84768 A16 1.95880 -0.00012 0.00000 -0.00005 0.00113 1.95993 A17 1.88063 -0.00031 0.00000 -0.04802 -0.04920 1.83142 A18 1.94650 0.00030 0.00000 0.01621 0.01580 1.96230 A19 1.91571 -0.00005 0.00000 0.00638 0.00530 1.92101 A20 1.99102 -0.00008 0.00000 -0.03135 -0.03059 1.96043 A21 1.84297 0.00001 0.00000 0.03756 0.03673 1.87970 A22 1.95723 0.00005 0.00000 0.03517 0.03585 1.99308 A23 1.90759 0.00055 0.00000 0.01032 0.01004 1.91763 A24 1.84291 -0.00046 0.00000 -0.05882 -0.05875 1.78416 A25 2.07778 -0.00005 0.00000 0.01041 0.01020 2.08798 A26 2.00195 -0.00026 0.00000 -0.02232 -0.02317 1.97878 A27 2.20345 0.00031 0.00000 0.01168 0.01153 2.21498 A28 2.00237 -0.00037 0.00000 -0.03224 -0.03282 1.96954 A29 2.07710 0.00006 0.00000 0.01911 0.01872 2.09582 A30 2.20371 0.00031 0.00000 0.01296 0.01267 2.21638 A31 1.90648 -0.00011 0.00000 -0.02182 -0.02160 1.88488 A32 1.92611 -0.00005 0.00000 -0.01746 -0.01715 1.90896 A33 1.91859 0.00027 0.00000 0.00304 0.00177 1.92037 A34 1.85252 0.00007 0.00000 0.00202 0.00137 1.85390 A35 1.92423 0.00008 0.00000 0.03620 0.03632 1.96056 A36 1.93481 -0.00026 0.00000 -0.00223 -0.00165 1.93316 A37 1.91894 0.00016 0.00000 0.00005 -0.00110 1.91784 A38 1.90619 -0.00006 0.00000 -0.01607 -0.01574 1.89045 A39 1.92597 0.00000 0.00000 -0.01191 -0.01161 1.91436 A40 1.92453 0.00007 0.00000 0.02594 0.02600 1.95053 A41 1.93460 -0.00021 0.00000 0.00161 0.00217 1.93677 A42 1.85251 0.00004 0.00000 0.00022 -0.00024 1.85227 A43 2.01494 0.00006 0.00000 0.00337 0.00425 2.01919 A44 1.88587 0.00077 0.00000 0.13425 0.13353 2.01940 A45 1.88231 0.00104 0.00000 0.02100 0.01995 1.90226 A46 1.89006 -0.00044 0.00000 -0.07926 -0.08125 1.80880 A47 1.89037 -0.00052 0.00000 -0.04228 -0.04579 1.84458 A48 1.89775 -0.00099 0.00000 -0.03993 -0.04259 1.85515 A49 1.91788 0.00084 0.00000 0.02950 0.02941 1.94729 A50 1.91977 0.00060 0.00000 0.01700 0.01658 1.93635 D1 -0.94656 0.00012 0.00000 0.02236 0.02387 -0.92269 D2 -3.09883 0.00002 0.00000 0.00851 0.00976 -3.08907 D3 1.06783 -0.00005 0.00000 -0.00298 -0.00221 1.06563 D4 3.10369 0.00017 0.00000 0.04709 0.04822 -3.13127 D5 0.95142 0.00006 0.00000 0.03324 0.03411 0.98554 D6 -1.16510 -0.00001 0.00000 0.02175 0.02214 -1.14296 D7 1.07000 0.00005 0.00000 0.00429 0.00480 1.07480 D8 -1.08227 -0.00005 0.00000 -0.00956 -0.00932 -1.09158 D9 3.08440 -0.00012 0.00000 -0.02105 -0.02129 3.06311 D10 -0.00047 -0.00003 0.00000 0.00251 0.00249 0.00202 D11 -2.21374 0.00000 0.00000 -0.02556 -0.02592 -2.23966 D12 2.05377 0.00059 0.00000 0.03860 0.03853 2.09230 D13 2.21431 -0.00006 0.00000 0.00388 0.00392 2.21823 D14 0.00105 -0.00003 0.00000 -0.02419 -0.02449 -0.02344 D15 -2.01462 0.00056 0.00000 0.03997 0.03996 -1.97467 D16 -2.05472 -0.00067 0.00000 -0.03890 -0.03828 -2.09300 D17 2.01519 -0.00063 0.00000 -0.06697 -0.06669 1.94851 D18 -0.00048 -0.00004 0.00000 -0.00281 -0.00224 -0.00272 D19 -2.07322 0.00051 0.00000 0.04936 0.05101 -2.02220 D20 -0.01249 0.00073 0.00000 0.05798 0.05715 0.04466 D21 2.10238 0.00032 0.00000 0.00206 0.00262 2.10500 D22 -2.13736 -0.00010 0.00000 -0.00358 -0.00389 -2.14126 D23 0.99949 -0.00037 0.00000 -0.05385 -0.05305 0.94644 D24 -0.00126 -0.00001 0.00000 -0.00281 -0.00276 -0.00402 D25 3.13560 -0.00028 0.00000 -0.05308 -0.05192 3.08368 D26 2.14865 0.00008 0.00000 -0.00940 -0.00839 2.14026 D27 -0.99768 -0.00019 0.00000 -0.05966 -0.05754 -1.05522 D28 -1.06892 -0.00004 0.00000 -0.00296 -0.00341 -1.07233 D29 3.10041 -0.00019 0.00000 -0.02482 -0.02477 3.07564 D30 1.07035 -0.00021 0.00000 -0.00885 -0.00908 1.06127 D31 0.94870 0.00046 0.00000 0.06644 0.06582 1.01452 D32 -1.16515 0.00031 0.00000 0.04457 0.04446 -1.12069 D33 3.08797 0.00029 0.00000 0.06055 0.06015 -3.13506 D34 3.10647 0.00025 0.00000 0.03154 0.03124 3.13772 D35 0.99262 0.00010 0.00000 0.00968 0.00988 1.00250 D36 -1.03744 0.00008 0.00000 0.02565 0.02557 -1.01187 D37 0.94691 -0.00005 0.00000 -0.02695 -0.02843 0.91848 D38 -3.10412 -0.00016 0.00000 -0.03634 -0.03693 -3.14104 D39 -1.06666 -0.00035 0.00000 -0.08140 -0.08196 -1.14862 D40 3.09904 0.00010 0.00000 0.00211 0.00061 3.09966 D41 -0.95198 -0.00001 0.00000 -0.00728 -0.00789 -0.95987 D42 1.08547 -0.00020 0.00000 -0.05234 -0.05292 1.03256 D43 -1.06740 0.00012 0.00000 -0.00397 -0.00466 -1.07206 D44 1.16477 0.00001 0.00000 -0.01337 -0.01316 1.15160 D45 -3.08096 -0.00018 0.00000 -0.05842 -0.05819 -3.13916 D46 -0.99774 0.00031 0.00000 0.04598 0.04499 -0.95275 D47 2.14042 0.00004 0.00000 -0.00538 -0.00545 2.13497 D48 -3.13418 0.00023 0.00000 0.03695 0.03540 -3.09879 D49 0.00398 -0.00004 0.00000 -0.01440 -0.01504 -0.01106 D50 0.99936 0.00015 0.00000 0.05005 0.04833 1.04769 D51 -2.14567 -0.00012 0.00000 -0.00130 -0.00210 -2.14777 D52 -3.09943 0.00023 0.00000 0.02612 0.02605 -3.07338 D53 -1.06910 0.00022 0.00000 0.00577 0.00611 -1.06299 D54 1.07029 0.00004 0.00000 -0.00663 -0.00606 1.06423 D55 1.16583 -0.00028 0.00000 -0.03582 -0.03569 1.13013 D56 -3.08703 -0.00029 0.00000 -0.05617 -0.05563 3.14052 D57 -0.94763 -0.00047 0.00000 -0.06857 -0.06781 -1.01544 D58 -0.99132 -0.00011 0.00000 -0.01328 -0.01372 -1.00504 D59 1.03901 -0.00012 0.00000 -0.03363 -0.03366 1.00535 D60 -3.10478 -0.00030 0.00000 -0.04603 -0.04583 3.13258 D61 0.01328 -0.00066 0.00000 -0.05317 -0.05385 -0.04058 D62 2.07298 -0.00043 0.00000 -0.02003 -0.02113 2.05185 D63 -2.10158 -0.00034 0.00000 -0.00658 -0.00716 -2.10874 D64 -0.00141 0.00001 0.00000 0.01099 0.01082 0.00941 D65 -3.13928 0.00031 0.00000 0.06669 0.06546 -3.07382 D66 3.13506 -0.00028 0.00000 -0.04351 -0.04264 3.09242 D67 -0.00282 0.00001 0.00000 0.01219 0.01200 0.00919 D68 -0.00093 0.00001 0.00000 0.00326 0.00326 0.00234 D69 2.10189 0.00008 0.00000 -0.00011 -0.00037 2.10151 D70 -2.13509 0.00005 0.00000 0.01718 0.01718 -2.11791 D71 -2.10369 -0.00007 0.00000 0.00532 0.00557 -2.09812 D72 -0.00088 0.00000 0.00000 0.00195 0.00193 0.00105 D73 2.04533 -0.00003 0.00000 0.01924 0.01949 2.06482 D74 2.13332 -0.00004 0.00000 -0.01820 -0.01821 2.11511 D75 -2.04705 0.00003 0.00000 -0.02157 -0.02185 -2.06890 D76 -0.00084 0.00000 0.00000 -0.00428 -0.00429 -0.00513 D77 2.05971 -0.00006 0.00000 -0.01665 -0.01550 2.04421 D78 -2.02936 0.00023 0.00000 0.02296 0.01960 -2.00976 D79 0.02112 -0.00117 0.00000 -0.09321 -0.09099 -0.06987 D80 -2.06235 0.00020 0.00000 -0.05728 -0.05801 -2.12035 D81 2.02881 -0.00021 0.00000 -0.04805 -0.04677 1.98204 D82 -0.02147 0.00115 0.00000 0.09166 0.08875 0.06728 Item Value Threshold Converged? Maximum Force 0.002487 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.493827 0.001800 NO RMS Displacement 0.079513 0.001200 NO Predicted change in Energy=-2.012906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966649 2.368081 -1.653651 2 6 0 0.553603 3.025313 -0.290699 3 6 0 -0.954581 0.867399 -0.748280 4 6 0 0.069177 1.077596 -1.929815 5 1 0 2.058424 2.148458 -1.721619 6 1 0 0.678888 0.184006 -2.166404 7 6 0 -0.977355 3.317410 -0.194268 8 1 0 -1.317759 4.324344 -0.006487 9 6 0 -1.798135 2.158551 -0.447315 10 1 0 -2.875030 2.123998 -0.494985 11 1 0 -1.599016 -0.014283 -0.985957 12 1 0 1.154115 3.949779 -0.149268 13 6 0 -0.076690 0.641678 0.550143 14 1 0 -0.766404 0.417562 1.397849 15 1 0 0.556475 -0.266231 0.415364 16 6 0 0.823494 1.919469 0.826655 17 1 0 0.608384 2.367729 1.820927 18 1 0 1.905925 1.650786 0.835591 19 6 0 -0.381663 2.661327 -3.776892 20 1 0 -1.325904 3.222592 -3.876018 21 1 0 0.155654 2.489538 -4.690140 22 8 0 0.659395 3.280032 -2.859786 23 8 0 -0.677588 1.305915 -3.221071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568503 0.000000 3 C 2.600551 2.672189 0.000000 4 C 1.595955 2.591326 1.577431 0.000000 5 H 1.115718 2.254084 3.415655 2.268743 0.000000 6 H 2.261836 3.406903 2.268551 1.107350 2.441316 7 C 2.609631 1.561554 2.511972 3.020616 3.593773 8 H 3.429086 2.295703 3.554239 4.020466 4.367467 9 C 3.023769 2.511270 1.571381 2.617848 4.061650 10 H 4.020022 3.551003 2.308966 3.438321 5.083719 11 H 3.564282 3.788970 1.117654 2.205887 4.312251 12 H 2.190909 1.111420 3.782391 3.549207 2.556330 13 C 2.987596 2.604995 1.583523 2.522200 3.462658 14 H 4.014928 3.375497 2.200826 3.493879 4.550465 15 H 3.374710 3.366422 2.218665 2.746488 3.557144 16 C 2.524612 1.595059 2.597849 2.979240 2.840984 17 H 3.493000 2.212325 3.360755 4.002906 3.834101 18 H 2.755554 2.233076 3.362267 3.368926 2.609647 19 C 2.532210 3.627774 3.566356 2.474500 3.231285 20 H 3.305284 4.052897 3.932882 3.214804 4.153177 21 H 3.145271 4.449776 4.404795 3.101685 3.542455 22 O 1.542992 2.583851 3.589453 2.462504 2.129124 23 O 2.507691 3.613757 2.526602 1.509015 3.231717 6 7 8 9 10 6 H 0.000000 7 C 4.055944 0.000000 8 H 5.078802 1.079375 0.000000 9 C 3.604128 1.442451 2.261801 0.000000 10 H 4.380359 2.261821 2.739570 1.078503 0.000000 11 H 2.573251 3.480433 4.456697 2.247441 2.538013 12 H 4.298339 2.223754 2.504166 3.465994 4.437005 13 C 2.856569 2.919741 3.925827 2.501839 3.334707 14 H 3.853222 3.314884 4.187970 2.738639 3.307726 15 H 2.623590 3.945475 4.976353 3.488262 4.279855 16 C 3.462823 2.497915 3.326035 2.924568 3.932893 17 H 4.546693 2.734497 3.298153 3.313610 4.190111 18 H 3.559359 3.485907 4.271902 3.952687 4.985168 19 C 3.139356 3.690594 4.225855 3.653116 4.156502 20 H 4.021812 3.699427 4.023331 3.620938 3.877896 21 H 3.458105 4.709772 5.241571 4.682779 5.188255 22 O 3.172780 3.128152 3.625058 3.621767 4.406910 23 O 2.052079 3.646575 4.455814 3.110681 3.595769 11 12 13 14 15 11 H 0.000000 12 H 4.898323 0.000000 13 C 2.259948 3.598276 0.000000 14 H 2.561692 4.307960 1.115590 0.000000 15 H 2.583277 4.295431 1.115061 1.784057 0.000000 16 C 3.590754 2.276817 1.587306 2.260478 2.240032 17 H 4.292457 2.585029 2.250215 2.423259 2.985975 18 H 4.286619 2.611615 2.242887 2.996384 2.381715 19 C 4.053412 4.144681 4.784894 5.653357 5.198625 20 H 4.347919 4.535191 5.273761 5.999576 5.842191 21 H 4.803016 4.873269 5.561397 6.496683 5.815591 22 O 4.411821 2.835528 4.373826 5.324857 4.828373 23 O 2.754576 4.447598 3.876124 4.704411 4.149483 16 17 18 19 20 16 C 0.000000 17 H 1.111659 0.000000 18 H 1.115315 1.780030 0.000000 19 C 4.816160 5.692272 5.246832 0.000000 20 H 5.332277 6.076795 5.925753 1.102922 0.000000 21 H 5.586235 6.527925 5.856677 1.073427 1.842601 22 O 3.932926 4.769065 4.226594 1.519105 2.231017 23 O 4.360479 5.310641 4.821823 1.494540 2.126716 21 22 23 21 H 0.000000 22 O 2.056412 0.000000 23 O 2.062382 2.411470 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.427690 0.829639 -0.779555 2 6 0 0.785733 1.336638 0.075288 3 6 0 0.726675 -1.334885 0.083661 4 6 0 -0.465450 -0.765869 -0.778516 5 1 0 -0.445175 1.254103 -1.811230 6 1 0 -0.526721 -1.185830 -1.801307 7 6 0 0.814311 0.728682 1.513351 8 1 0 0.808578 1.384833 2.370371 9 6 0 0.775327 -0.713188 1.526007 10 1 0 0.726673 -1.353423 2.392552 11 1 0 0.652500 -2.449874 0.104801 12 1 0 0.757042 2.447333 0.103372 13 6 0 2.051109 -0.830703 -0.622893 14 1 0 2.920416 -1.273429 -0.081745 15 1 0 2.092710 -1.233877 -1.661682 16 6 0 2.091597 0.756053 -0.633128 17 1 0 2.983260 1.148960 -0.098015 18 1 0 2.158737 1.146882 -1.675564 19 6 0 -2.578663 -0.007525 0.261866 20 1 0 -2.787865 -0.096199 1.341129 21 1 0 -3.439766 0.017657 -0.378534 22 8 0 -1.784939 1.218175 -0.156868 23 8 0 -1.782322 -1.193198 -0.178211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9157055 1.0660091 0.9641565 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.4031409417 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.000447 -0.015471 0.005902 Ang= 1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.680824689731E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9982 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 -0.041467544 0.002389235 -0.033709657 2 6 -0.023590767 -0.014098565 0.001707992 3 6 0.002454179 0.026179233 0.007862921 4 6 -0.014467224 0.031217005 -0.012125935 5 1 -0.009751241 0.006587536 -0.001968448 6 1 -0.004243392 0.001908623 0.003167194 7 6 -0.026509356 -0.089564241 -0.030528576 8 1 0.000807329 -0.008367156 0.000153900 9 6 0.081868354 0.054885546 0.001530313 10 1 0.008069292 0.000960240 0.002553898 11 1 0.003185544 0.007615071 0.003617384 12 1 -0.003263986 -0.004505562 0.002743573 13 6 0.003333210 0.013537261 -0.010548778 14 1 0.007005372 0.004993334 -0.004474086 15 1 -0.003128500 0.007814808 0.001611075 16 6 -0.009437200 -0.002581791 -0.017047450 17 1 -0.001188988 -0.004668483 -0.006079633 18 1 -0.009125603 0.000457900 -0.000894483 19 6 0.026154803 -0.024040060 0.052426843 20 1 0.010166065 -0.000487928 0.011440161 21 1 0.004108175 -0.000443599 -0.010444384 22 8 -0.024274920 -0.039665624 0.016108310 23 8 0.023296395 0.029877219 0.022897864 ------------------------------------------------------------------- Cartesian Forces: Max 0.089564241 RMS 0.022609297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101167727 RMS 0.014500328 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 ITU= 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97197. Iteration 1 RMS(Cart)= 0.07721940 RMS(Int)= 0.00230815 Iteration 2 RMS(Cart)= 0.00257001 RMS(Int)= 0.00002580 Iteration 3 RMS(Cart)= 0.00000512 RMS(Int)= 0.00002544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96404 -0.02934 -0.02601 0.00000 -0.02599 2.93805 R2 3.01592 -0.04163 -0.07676 0.00000 -0.07671 2.93921 R3 2.10840 -0.01072 -0.01960 0.00000 -0.01960 2.08880 R4 2.91583 -0.05903 -0.18513 0.00000 -0.18513 2.73070 R5 2.95091 -0.03613 -0.08709 0.00000 -0.08711 2.86380 R6 2.10028 -0.00516 -0.00714 0.00000 -0.00714 2.09314 R7 3.01422 -0.02761 -0.07774 0.00000 -0.07774 2.93648 R8 2.98091 -0.03247 -0.04278 0.00000 -0.04277 2.93814 R9 2.96948 -0.03988 -0.10559 0.00000 -0.10562 2.86386 R10 2.11206 -0.00861 -0.01894 0.00000 -0.01894 2.09312 R11 2.99242 -0.02410 -0.05592 0.00000 -0.05591 2.93651 R12 2.09259 -0.00455 -0.00314 0.00000 -0.00314 2.08945 R13 2.85163 -0.04789 -0.12302 0.00000 -0.12302 2.72861 R14 2.03972 -0.00803 -0.00190 0.00000 -0.00190 2.03783 R15 2.72584 -0.10117 -0.18961 0.00000 -0.18967 2.53617 R16 2.03808 -0.00820 -0.00032 0.00000 -0.00032 2.03776 R17 2.10816 -0.00873 -0.02016 0.00000 -0.02016 2.08800 R18 2.10716 -0.00833 -0.02310 0.00000 -0.02310 2.08406 R19 2.99957 -0.03736 -0.07547 0.00000 -0.07547 2.92411 R20 2.10073 -0.00709 -0.01271 0.00000 -0.01271 2.08802 R21 2.10764 -0.00897 -0.02354 0.00000 -0.02354 2.08410 R22 2.08422 -0.00998 -0.00601 0.00000 -0.00601 2.07821 R23 2.02848 0.01101 0.05021 0.00000 0.05021 2.07870 R24 2.87069 -0.05448 -0.15367 0.00000 -0.15367 2.71702 R25 2.82427 -0.04131 -0.10719 0.00000 -0.10719 2.71708 A1 1.91888 -0.00432 -0.00303 0.00000 -0.00301 1.91587 A2 1.97480 0.00240 -0.01593 0.00000 -0.01594 1.95886 A3 1.95968 -0.00494 -0.05210 0.00000 -0.05211 1.90757 A4 1.96120 0.00354 0.02885 0.00000 0.02883 1.99004 A5 1.80355 0.00645 0.04141 0.00000 0.04143 1.84498 A6 1.83752 -0.00282 0.00247 0.00000 0.00253 1.84005 A7 1.97166 -0.00898 -0.08368 0.00000 -0.08368 1.88798 A8 1.89318 0.00037 0.03849 0.00000 0.03851 1.93169 A9 1.84798 0.00658 0.00648 0.00000 0.00642 1.85440 A10 1.94580 0.00498 0.01310 0.00000 0.01305 1.95885 A11 1.82587 0.00156 0.05340 0.00000 0.05344 1.87930 A12 1.97807 -0.00481 -0.03082 0.00000 -0.03080 1.94727 A13 1.96316 -0.00879 -0.07501 0.00000 -0.07501 1.88815 A14 1.89657 0.00028 0.03547 0.00000 0.03550 1.93208 A15 1.84768 0.00631 0.00661 0.00000 0.00656 1.85424 A16 1.95993 0.00368 -0.00110 0.00000 -0.00113 1.95880 A17 1.83142 0.00152 0.04782 0.00000 0.04786 1.87928 A18 1.96230 -0.00305 -0.01536 0.00000 -0.01535 1.94695 A19 1.92101 -0.00242 -0.00515 0.00000 -0.00512 1.91589 A20 1.96043 0.00402 0.02973 0.00000 0.02971 1.99014 A21 1.87970 -0.00185 -0.03570 0.00000 -0.03568 1.84402 A22 1.99308 0.00038 -0.03485 0.00000 -0.03487 1.95822 A23 1.91763 -0.00192 -0.00976 0.00000 -0.00975 1.90788 A24 1.78416 0.00178 0.05710 0.00000 0.05710 1.84126 A25 2.08798 -0.00208 -0.00992 0.00000 -0.00991 2.07807 A26 1.97878 0.00789 0.02252 0.00000 0.02255 2.00132 A27 2.21498 -0.00567 -0.01121 0.00000 -0.01120 2.20377 A28 1.96954 0.01025 0.03190 0.00000 0.03192 2.00146 A29 2.09582 -0.00390 -0.01819 0.00000 -0.01818 2.07764 A30 2.21638 -0.00622 -0.01231 0.00000 -0.01230 2.20407 A31 1.88488 0.00397 0.02099 0.00000 0.02099 1.90587 A32 1.90896 0.00264 0.01667 0.00000 0.01666 1.92562 A33 1.92037 -0.00575 -0.00172 0.00000 -0.00169 1.91868 A34 1.85390 -0.00009 -0.00133 0.00000 -0.00132 1.85258 A35 1.96056 -0.00461 -0.03531 0.00000 -0.03531 1.92525 A36 1.93316 0.00422 0.00160 0.00000 0.00158 1.93475 A37 1.91784 -0.00367 0.00107 0.00000 0.00110 1.91894 A38 1.89045 0.00243 0.01530 0.00000 0.01529 1.90574 A39 1.91436 0.00162 0.01128 0.00000 0.01128 1.92564 A40 1.95053 -0.00415 -0.02528 0.00000 -0.02528 1.92525 A41 1.93677 0.00358 -0.00211 0.00000 -0.00213 1.93465 A42 1.85227 0.00041 0.00024 0.00000 0.00025 1.85252 A43 2.01919 0.00392 -0.00413 0.00000 -0.00416 2.01503 A44 2.01940 -0.01409 -0.12979 0.00000 -0.12977 1.88963 A45 1.90226 -0.00332 -0.01939 0.00000 -0.01937 1.88289 A46 1.80880 0.00195 0.07897 0.00000 0.07903 1.88784 A47 1.84458 0.00219 0.04451 0.00000 0.04460 1.88919 A48 1.85515 0.01155 0.04140 0.00000 0.04148 1.89663 A49 1.94729 -0.00679 -0.02858 0.00000 -0.02858 1.91871 A50 1.93635 -0.00903 -0.01611 0.00000 -0.01611 1.92024 D1 -0.92269 0.00205 -0.02321 0.00000 -0.02325 -0.94594 D2 -3.08907 0.00157 -0.00949 0.00000 -0.00952 -3.09859 D3 1.06563 0.00331 0.00215 0.00000 0.00213 1.06775 D4 -3.13127 -0.00106 -0.04687 0.00000 -0.04691 3.10501 D5 0.98554 -0.00154 -0.03316 0.00000 -0.03318 0.95236 D6 -1.14296 0.00020 -0.02152 0.00000 -0.02153 -1.16449 D7 1.07480 0.00444 -0.00466 0.00000 -0.00468 1.07012 D8 -1.09158 0.00395 0.00905 0.00000 0.00905 -1.08253 D9 3.06311 0.00570 0.02069 0.00000 0.02070 3.08381 D10 0.00202 0.00047 -0.00242 0.00000 -0.00242 -0.00040 D11 -2.23966 -0.00125 0.02519 0.00000 0.02520 -2.21446 D12 2.09230 -0.00437 -0.03745 0.00000 -0.03745 2.05486 D13 2.21823 0.00295 -0.00381 0.00000 -0.00381 2.21442 D14 -0.02344 0.00123 0.02380 0.00000 0.02381 0.00037 D15 -1.97467 -0.00188 -0.03884 0.00000 -0.03884 -2.01350 D16 -2.09300 0.00474 0.03721 0.00000 0.03719 -2.05581 D17 1.94851 0.00302 0.06482 0.00000 0.06481 2.01332 D18 -0.00272 -0.00009 0.00218 0.00000 0.00216 -0.00055 D19 -2.02220 0.00106 -0.04958 0.00000 -0.04963 -2.07183 D20 0.04466 -0.00266 -0.05555 0.00000 -0.05553 -0.01087 D21 2.10500 0.00295 -0.00254 0.00000 -0.00256 2.10244 D22 -2.14126 0.00226 0.00379 0.00000 0.00379 -2.13746 D23 0.94644 0.00464 0.05157 0.00000 0.05155 0.99799 D24 -0.00402 -0.00012 0.00268 0.00000 0.00268 -0.00134 D25 3.08368 0.00226 0.05046 0.00000 0.05043 3.13412 D26 2.14026 -0.00214 0.00815 0.00000 0.00813 2.14839 D27 -1.05522 0.00024 0.05593 0.00000 0.05588 -0.99934 D28 -1.07233 -0.00270 0.00332 0.00000 0.00333 -1.06900 D29 3.07564 0.00314 0.02408 0.00000 0.02408 3.09972 D30 1.06127 0.00044 0.00883 0.00000 0.00883 1.07010 D31 1.01452 -0.00914 -0.06398 0.00000 -0.06397 0.95056 D32 -1.12069 -0.00330 -0.04322 0.00000 -0.04321 -1.16391 D33 -3.13506 -0.00601 -0.05847 0.00000 -0.05846 3.08966 D34 3.13772 -0.00472 -0.03037 0.00000 -0.03036 3.10735 D35 1.00250 0.00112 -0.00960 0.00000 -0.00961 0.99289 D36 -1.01187 -0.00158 -0.02486 0.00000 -0.02486 -1.03672 D37 0.91848 -0.00293 0.02763 0.00000 0.02767 0.94615 D38 -3.14104 0.00080 0.03589 0.00000 0.03591 -3.10513 D39 -1.14862 0.00198 0.07966 0.00000 0.07968 -1.06894 D40 3.09966 -0.00414 -0.00060 0.00000 -0.00056 3.09910 D41 -0.95987 -0.00042 0.00766 0.00000 0.00768 -0.95219 D42 1.03256 0.00077 0.05143 0.00000 0.05145 1.08401 D43 -1.07206 -0.00403 0.00453 0.00000 0.00455 -1.06751 D44 1.15160 -0.00031 0.01279 0.00000 0.01279 1.16439 D45 -3.13916 0.00088 0.05656 0.00000 0.05656 -3.08260 D46 -0.95275 -0.00433 -0.04373 0.00000 -0.04371 -0.99645 D47 2.13497 -0.00213 0.00529 0.00000 0.00529 2.14027 D48 -3.09879 -0.00083 -0.03440 0.00000 -0.03436 -3.13315 D49 -0.01106 0.00137 0.01462 0.00000 0.01464 0.00357 D50 1.04769 -0.00022 -0.04698 0.00000 -0.04693 1.00076 D51 -2.14777 0.00198 0.00205 0.00000 0.00207 -2.14570 D52 -3.07338 -0.00382 -0.02532 0.00000 -0.02532 -3.09870 D53 -1.06299 -0.00039 -0.00594 0.00000 -0.00595 -1.06894 D54 1.06423 0.00288 0.00589 0.00000 0.00588 1.07011 D55 1.13013 0.00254 0.03469 0.00000 0.03469 1.16482 D56 3.14052 0.00597 0.05407 0.00000 0.05406 -3.08860 D57 -1.01544 0.00924 0.06591 0.00000 0.06589 -0.94955 D58 -1.00504 -0.00122 0.01334 0.00000 0.01335 -0.99169 D59 1.00535 0.00221 0.03272 0.00000 0.03272 1.03807 D60 3.13258 0.00549 0.04455 0.00000 0.04454 -3.10607 D61 -0.04058 0.00303 0.05235 0.00000 0.05237 0.01179 D62 2.05185 -0.00211 0.02054 0.00000 0.02057 2.07241 D63 -2.10874 -0.00159 0.00696 0.00000 0.00698 -2.10176 D64 0.00941 -0.00004 -0.01052 0.00000 -0.01051 -0.00110 D65 -3.07382 -0.00256 -0.06363 0.00000 -0.06360 -3.13741 D66 3.09242 0.00273 0.04144 0.00000 0.04142 3.13384 D67 0.00919 0.00020 -0.01167 0.00000 -0.01166 -0.00247 D68 0.00234 -0.00008 -0.00317 0.00000 -0.00317 -0.00083 D69 2.10151 -0.00220 0.00036 0.00000 0.00037 2.10188 D70 -2.11791 -0.00202 -0.01670 0.00000 -0.01670 -2.13461 D71 -2.09812 0.00191 -0.00541 0.00000 -0.00542 -2.10354 D72 0.00105 -0.00021 -0.00188 0.00000 -0.00188 -0.00083 D73 2.06482 -0.00003 -0.01895 0.00000 -0.01895 2.04587 D74 2.11511 0.00219 0.01770 0.00000 0.01771 2.13282 D75 -2.06890 0.00007 0.02124 0.00000 0.02124 -2.04765 D76 -0.00513 0.00025 0.00417 0.00000 0.00417 -0.00096 D77 2.04421 -0.00054 0.01507 0.00000 0.01503 2.05925 D78 -2.00976 -0.00345 -0.01905 0.00000 -0.01896 -2.02872 D79 -0.06987 0.00408 0.08844 0.00000 0.08838 0.01851 D80 -2.12035 0.00776 0.05638 0.00000 0.05640 -2.06395 D81 1.98204 0.00362 0.04546 0.00000 0.04543 2.02747 D82 0.06728 -0.00412 -0.08626 0.00000 -0.08618 -0.01890 Item Value Threshold Converged? Maximum Force 0.101168 0.000450 NO RMS Force 0.014500 0.000300 NO Maximum Displacement 0.480053 0.001800 NO RMS Displacement 0.077297 0.001200 NO Predicted change in Energy=-2.955058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924833 2.338195 -1.672081 2 6 0 0.529354 2.989646 -0.316923 3 6 0 -0.936042 0.875066 -0.739837 4 6 0 0.050414 1.076927 -1.924555 5 1 0 2.012210 2.154009 -1.746075 6 1 0 0.631962 0.162574 -2.144341 7 6 0 -0.963802 3.248071 -0.334629 8 1 0 -1.323267 4.253524 -0.183857 9 6 0 -1.718124 2.159436 -0.551561 10 1 0 -2.794718 2.129334 -0.604940 11 1 0 -1.596674 0.005357 -0.924280 12 1 0 1.112808 3.914906 -0.142717 13 6 0 -0.058581 0.667159 0.525686 14 1 0 -0.713626 0.474069 1.394294 15 1 0 0.571922 -0.230444 0.411535 16 6 0 0.810557 1.922463 0.777018 17 1 0 0.585711 2.352086 1.769863 18 1 0 1.882010 1.661543 0.791352 19 6 0 -0.349540 2.656023 -3.633449 20 1 0 -1.256767 3.277509 -3.621985 21 1 0 0.122374 2.526537 -4.618603 22 8 0 0.615385 3.250771 -2.748902 23 8 0 -0.698343 1.356289 -3.127142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554749 0.000000 3 C 2.544146 2.607238 0.000000 4 C 1.555361 2.544083 1.554799 0.000000 5 H 1.105346 2.222527 3.367551 2.245129 0.000000 6 H 2.245469 3.367836 2.222367 1.105688 2.455507 7 C 2.486683 1.515457 2.407512 2.875824 3.470705 8 H 3.307151 2.246619 3.445727 3.873990 4.239563 9 C 2.876237 2.407377 1.515489 2.486899 3.916923 10 H 3.875238 3.445656 2.246344 3.308129 4.940582 11 H 3.515585 3.714144 1.107632 2.204929 4.279731 12 H 2.204610 1.107643 3.714158 3.515360 2.545671 13 C 2.930809 2.539607 1.553934 2.486658 3.414644 14 H 3.944892 3.286548 2.182838 3.458606 4.484897 15 H 3.326245 3.301733 2.195852 2.727362 3.523538 16 C 2.486761 1.553919 2.539389 2.931083 2.804208 17 H 3.458638 2.182736 3.285714 3.944781 3.799467 18 H 2.728103 2.195862 3.302196 3.327562 2.588051 19 C 2.360509 3.447188 3.448011 2.360895 3.064647 20 H 3.073079 3.767828 3.765816 3.071246 3.932874 21 H 3.059641 4.345636 4.346542 3.060138 3.458565 22 O 1.445025 2.447470 3.476671 2.392559 2.039527 23 O 2.390824 3.474539 2.446896 1.443916 3.144964 6 7 8 9 10 6 H 0.000000 7 C 3.916862 0.000000 8 H 4.939868 1.078371 0.000000 9 C 3.470924 1.342083 2.162481 0.000000 10 H 4.240287 2.162613 2.618141 1.078336 0.000000 11 H 2.545601 3.356101 4.320869 2.189459 2.459383 12 H 4.279919 2.189476 2.459840 3.356040 4.320958 13 C 2.803658 2.867171 3.868449 2.478192 3.301926 14 H 3.798628 3.278239 4.140834 2.763301 3.326828 15 H 2.586613 3.874954 4.904304 3.447229 4.235096 16 C 3.415178 2.478174 3.303079 2.866271 3.866602 17 H 4.485208 2.762728 3.328165 3.276245 4.137222 18 H 3.525311 3.447252 4.235941 3.874568 4.903085 19 C 3.065628 3.407352 3.924263 3.408468 3.927869 20 H 3.931100 3.300515 3.574598 3.300066 3.575773 21 H 3.459765 4.478037 4.973865 4.479177 4.977618 22 O 3.146860 2.884884 3.367988 3.385940 4.181267 23 O 2.039746 3.383405 4.177012 2.884201 3.369553 11 12 13 14 15 11 H 0.000000 12 H 4.820448 0.000000 13 C 2.214976 3.516643 0.000000 14 H 2.524926 4.187795 1.104920 0.000000 15 H 2.557892 4.217070 1.102840 1.764876 0.000000 16 C 3.516316 2.215197 1.547371 2.191349 2.196709 17 H 4.186688 2.525510 2.191362 2.314363 2.917997 18 H 4.217534 2.557695 2.196650 2.917356 2.332425 19 C 3.990109 3.988541 4.619376 5.492875 5.053976 20 H 4.254424 4.257518 5.045071 5.772117 5.649700 21 H 4.791607 4.789789 5.473001 6.408311 5.753722 22 O 4.330724 2.735088 4.225187 5.161630 4.702032 23 O 2.735803 4.328230 3.771915 4.606726 4.080873 16 17 18 19 20 16 C 0.000000 17 H 1.104931 0.000000 18 H 1.102858 1.764859 0.000000 19 C 4.619108 5.492072 5.054470 0.000000 20 H 5.045910 5.772621 5.651619 1.099744 0.000000 21 H 5.472771 6.407621 5.754315 1.099999 1.859902 22 O 3.772878 4.607359 4.082081 1.437786 2.065900 23 O 4.223718 5.159560 4.701701 1.437817 2.061017 21 22 23 21 H 0.000000 22 O 2.064789 0.000000 23 O 2.065796 2.336238 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.433068 0.777482 -0.775849 2 6 0 0.741153 1.303721 0.096805 3 6 0 0.742604 -1.303517 0.095884 4 6 0 -0.432428 -0.777879 -0.776127 5 1 0 -0.438350 1.227610 -1.785376 6 1 0 -0.436970 -1.227896 -1.786083 7 6 0 0.630712 0.670669 1.469269 8 1 0 0.554040 1.308205 2.335614 9 6 0 0.632237 -0.671414 1.468827 10 1 0 0.559178 -1.309931 2.334718 11 1 0 0.731473 -2.410137 0.141905 12 1 0 0.728459 2.410310 0.143410 13 6 0 2.045209 -0.772726 -0.564565 14 1 0 2.918081 -1.156315 -0.006172 15 1 0 2.141494 -1.164447 -1.590985 16 6 0 2.044594 0.774644 -0.563333 17 1 0 2.916706 1.158047 -0.003605 18 1 0 2.141557 1.167977 -1.589093 19 6 0 -2.448793 -0.000613 0.174636 20 1 0 -2.593412 -0.005074 1.264821 21 1 0 -3.371230 -0.000494 -0.424621 22 8 0 -1.687481 1.168115 -0.174227 23 8 0 -1.685563 -1.168121 -0.174249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0421728 1.1568389 1.0421815 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2108516025 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000430 0.000158 Ang= 0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.000389 0.015041 -0.005744 Ang= -1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.112192764363 A.U. after 8 cycles NFock= 7 Conv=0.46D-08 -V/T= 0.9970 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 -0.001151698 0.000940449 0.000807356 2 6 -0.000508801 -0.000290126 -0.000191916 3 6 0.000101475 0.000605775 0.000119628 4 6 -0.001077960 0.000597024 0.000962803 5 1 0.000073000 0.000261674 -0.000266351 6 1 -0.000221872 0.000060216 -0.000346545 7 6 -0.000437585 -0.001082617 0.000467288 8 1 0.000199455 -0.000183906 -0.000115413 9 6 0.000745149 0.000550146 0.000841677 10 1 0.000246292 -0.000041947 -0.000189855 11 1 0.000296509 0.000342952 -0.000369373 12 1 -0.000140884 -0.000285188 -0.000449156 13 6 0.000196636 0.000661312 0.000000428 14 1 0.000167002 0.000191152 -0.000162918 15 1 0.000019499 0.000146199 0.000031284 16 6 -0.000469708 -0.000382651 -0.000187164 17 1 -0.000084865 -0.000172835 -0.000233203 18 1 -0.000136114 -0.000065318 -0.000018852 19 6 -0.002448095 0.001280446 0.001169766 20 1 -0.000051470 0.000459964 0.000071746 21 1 0.000196049 -0.000231239 0.000270300 22 8 0.001750433 -0.002325405 -0.001017540 23 8 0.002737553 -0.001036079 -0.001193989 ------------------------------------------------------------------- Cartesian Forces: Max 0.002737553 RMS 0.000764879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001226738 RMS 0.000312242 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 8 10 ITU= 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00416 0.00452 0.00688 0.01066 Eigenvalues --- 0.01265 0.02123 0.02967 0.03155 0.03670 Eigenvalues --- 0.04098 0.04490 0.04662 0.04875 0.05051 Eigenvalues --- 0.05099 0.05112 0.05450 0.06429 0.06758 Eigenvalues --- 0.07732 0.07957 0.07973 0.08078 0.08480 Eigenvalues --- 0.08762 0.09021 0.09295 0.09595 0.10662 Eigenvalues --- 0.11026 0.11544 0.12287 0.15949 0.16006 Eigenvalues --- 0.16481 0.18592 0.20819 0.24426 0.25495 Eigenvalues --- 0.25740 0.27178 0.27548 0.27582 0.28396 Eigenvalues --- 0.28781 0.29058 0.29919 0.30709 0.31051 Eigenvalues --- 0.31464 0.31493 0.31521 0.31578 0.31580 Eigenvalues --- 0.31582 0.31582 0.31589 0.31660 0.32259 Eigenvalues --- 0.32489 0.48176 0.66938 RFO step: Lambda=-1.27592375D-03 EMin= 5.41522796D-04 Quartic linear search produced a step of -0.00414. Iteration 1 RMS(Cart)= 0.05910520 RMS(Int)= 0.01433138 Iteration 2 RMS(Cart)= 0.01891798 RMS(Int)= 0.00217119 Iteration 3 RMS(Cart)= 0.00046051 RMS(Int)= 0.00213214 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00213214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93805 -0.00046 0.00000 0.00466 0.00440 2.94245 R2 2.93921 -0.00054 -0.00001 -0.00046 -0.00048 2.93872 R3 2.08880 0.00005 0.00000 0.00206 0.00206 2.09086 R4 2.73070 -0.00083 -0.00002 -0.00482 -0.00460 2.72610 R5 2.86380 -0.00049 -0.00001 0.00010 -0.00007 2.86373 R6 2.09314 -0.00038 0.00000 -0.00129 -0.00129 2.09185 R7 2.93648 -0.00044 -0.00001 -0.00134 -0.00096 2.93552 R8 2.93814 -0.00041 -0.00001 0.00522 0.00495 2.94309 R9 2.86386 -0.00050 -0.00001 -0.00036 -0.00051 2.86335 R10 2.09312 -0.00038 0.00000 -0.00116 -0.00116 2.09196 R11 2.93651 -0.00043 -0.00001 -0.00068 -0.00031 2.93620 R12 2.08945 -0.00010 0.00000 0.00115 0.00115 2.09059 R13 2.72861 -0.00030 -0.00001 -0.00322 -0.00307 2.72553 R14 2.03783 -0.00025 0.00000 -0.00043 -0.00043 2.03739 R15 2.53617 -0.00119 -0.00002 0.00434 0.00396 2.54013 R16 2.03776 -0.00024 0.00000 -0.00025 -0.00025 2.03751 R17 2.08800 -0.00026 0.00000 -0.00064 -0.00064 2.08735 R18 2.08406 -0.00011 0.00000 0.00025 0.00024 2.08431 R19 2.92411 -0.00123 -0.00001 -0.00226 -0.00113 2.92297 R20 2.08802 -0.00026 0.00000 -0.00063 -0.00064 2.08738 R21 2.08410 -0.00012 0.00000 0.00035 0.00035 2.08445 R22 2.07821 0.00030 0.00000 0.00371 0.00371 2.08192 R23 2.07870 -0.00013 0.00001 -0.00092 -0.00091 2.07779 R24 2.71702 -0.00050 -0.00002 -0.00026 -0.00087 2.71616 R25 2.71708 -0.00029 -0.00001 -0.00002 -0.00068 2.71640 A1 1.91587 -0.00008 0.00000 0.00135 0.00152 1.91739 A2 1.95886 0.00005 0.00000 -0.00217 -0.00280 1.95607 A3 1.90757 0.00051 -0.00001 0.01153 0.01412 1.92168 A4 1.99004 0.00007 0.00000 0.00939 0.01014 2.00017 A5 1.84498 -0.00020 0.00000 -0.00034 -0.00424 1.84074 A6 1.84005 -0.00036 0.00000 -0.02005 -0.01909 1.82096 A7 1.88798 0.00036 -0.00001 -0.00195 -0.00154 1.88644 A8 1.93169 -0.00024 0.00000 0.00106 0.00122 1.93291 A9 1.85440 -0.00003 0.00000 -0.00160 -0.00238 1.85202 A10 1.95885 0.00003 0.00000 0.00060 0.00024 1.95910 A11 1.87930 -0.00027 0.00001 0.00242 0.00237 1.88167 A12 1.94727 0.00014 0.00000 -0.00065 -0.00008 1.94719 A13 1.88815 0.00037 -0.00001 -0.00018 0.00023 1.88838 A14 1.93208 -0.00027 0.00000 0.00019 0.00036 1.93243 A15 1.85424 -0.00002 0.00000 -0.00121 -0.00199 1.85225 A16 1.95880 0.00004 0.00000 -0.00003 -0.00039 1.95841 A17 1.87928 -0.00027 0.00001 0.00144 0.00139 1.88067 A18 1.94695 0.00017 0.00000 -0.00025 0.00034 1.94729 A19 1.91589 -0.00014 0.00000 -0.00158 -0.00139 1.91450 A20 1.99014 0.00007 0.00000 0.00688 0.00764 1.99778 A21 1.84402 -0.00007 0.00000 -0.00155 -0.00548 1.83853 A22 1.95822 0.00009 0.00000 -0.00637 -0.00695 1.95126 A23 1.90788 0.00046 0.00000 0.01736 0.01996 1.92784 A24 1.84126 -0.00038 0.00001 -0.01394 -0.01296 1.82830 A25 2.07807 -0.00014 0.00000 -0.00034 -0.00048 2.07759 A26 2.00132 0.00004 0.00000 0.00003 0.00030 2.00162 A27 2.20377 0.00010 0.00000 0.00034 0.00020 2.20398 A28 2.00146 0.00002 0.00000 -0.00079 -0.00055 2.00091 A29 2.07764 -0.00009 0.00000 0.00031 0.00012 2.07776 A30 2.20407 0.00007 0.00000 0.00056 0.00038 2.20445 A31 1.90587 0.00002 0.00000 0.00332 0.00336 1.90923 A32 1.92562 0.00005 0.00000 0.00130 0.00134 1.92696 A33 1.91868 0.00003 0.00000 0.00162 0.00150 1.92018 A34 1.85258 0.00005 0.00000 -0.00086 -0.00089 1.85169 A35 1.92525 -0.00006 0.00000 -0.00039 -0.00054 1.92471 A36 1.93475 -0.00009 0.00000 -0.00496 -0.00475 1.92999 A37 1.91894 0.00000 0.00000 0.00027 0.00017 1.91911 A38 1.90574 0.00003 0.00000 0.00397 0.00401 1.90975 A39 1.92564 0.00006 0.00000 0.00066 0.00068 1.92632 A40 1.92525 -0.00005 0.00000 0.00062 0.00046 1.92572 A41 1.93465 -0.00007 0.00000 -0.00495 -0.00475 1.92990 A42 1.85252 0.00005 0.00000 -0.00046 -0.00048 1.85204 A43 2.01503 0.00019 0.00000 0.00232 0.00222 2.01726 A44 1.88963 0.00028 -0.00002 0.00732 0.00965 1.89928 A45 1.88289 0.00090 0.00000 0.02067 0.02300 1.90589 A46 1.88784 -0.00039 0.00001 -0.01017 -0.00709 1.88075 A47 1.88919 -0.00046 0.00000 -0.01593 -0.01280 1.87639 A48 1.89663 -0.00058 0.00000 -0.00465 -0.01684 1.87979 A49 1.91871 0.00062 0.00000 0.00633 -0.00808 1.91062 A50 1.92024 0.00025 0.00000 0.00646 -0.00815 1.91210 D1 -0.94594 0.00023 0.00000 0.00053 0.00125 -0.94469 D2 -3.09859 0.00010 0.00000 0.00041 0.00119 -3.09740 D3 1.06775 0.00008 0.00000 0.00159 0.00206 1.06981 D4 3.10501 0.00015 -0.00001 -0.01135 -0.01129 3.09371 D5 0.95236 0.00002 0.00000 -0.01147 -0.01135 0.94100 D6 -1.16449 0.00000 0.00000 -0.01029 -0.01048 -1.17497 D7 1.07012 0.00023 0.00000 0.00739 0.00507 1.07519 D8 -1.08253 0.00010 0.00000 0.00728 0.00501 -1.07752 D9 3.08381 0.00008 0.00000 0.00846 0.00588 3.08969 D10 -0.00040 -0.00001 0.00000 -0.00255 -0.00254 -0.00295 D11 -2.21446 -0.00006 0.00000 0.00194 0.00200 -2.21246 D12 2.05486 0.00041 0.00000 0.01622 0.01720 2.07206 D13 2.21442 0.00005 0.00000 0.00301 0.00298 2.21740 D14 0.00037 0.00000 0.00000 0.00749 0.00752 0.00789 D15 -2.01350 0.00048 0.00000 0.02178 0.02272 -1.99078 D16 -2.05581 -0.00046 0.00000 -0.01662 -0.01760 -2.07341 D17 2.01332 -0.00051 0.00001 -0.01213 -0.01306 2.00026 D18 -0.00055 -0.00004 0.00000 0.00215 0.00215 0.00159 D19 -2.07183 0.00055 -0.00001 0.16862 0.16890 -1.90294 D20 -0.01087 0.00061 -0.00001 0.17585 0.17552 0.16466 D21 2.10244 0.00042 0.00000 0.17656 0.17580 2.27824 D22 -2.13746 0.00001 0.00000 -0.00294 -0.00338 -2.14084 D23 0.99799 -0.00017 0.00001 0.00321 0.00249 1.00048 D24 -0.00134 -0.00002 0.00000 -0.00257 -0.00275 -0.00408 D25 3.13412 -0.00020 0.00001 0.00358 0.00312 3.13724 D26 2.14839 0.00000 0.00000 -0.00132 -0.00103 2.14736 D27 -0.99934 -0.00018 0.00001 0.00483 0.00484 -0.99451 D28 -1.06900 -0.00014 0.00000 0.00141 0.00113 -1.06788 D29 3.09972 -0.00009 0.00000 -0.00204 -0.00211 3.09761 D30 1.07010 -0.00019 0.00000 -0.00418 -0.00427 1.06583 D31 0.95056 0.00013 -0.00001 -0.00047 -0.00070 0.94986 D32 -1.16391 0.00018 -0.00001 -0.00393 -0.00393 -1.16784 D33 3.08966 0.00008 -0.00001 -0.00607 -0.00609 3.08357 D34 3.10735 0.00008 0.00000 0.00152 0.00119 3.10854 D35 0.99289 0.00014 0.00000 -0.00194 -0.00205 0.99084 D36 -1.03672 0.00003 0.00000 -0.00408 -0.00421 -1.04094 D37 0.94615 -0.00019 0.00000 0.00308 0.00235 0.94850 D38 -3.10513 -0.00015 0.00000 0.00604 0.00601 -3.09912 D39 -1.06894 -0.00028 0.00001 -0.00398 -0.00163 -1.07057 D40 3.09910 -0.00007 0.00000 0.00305 0.00225 3.10134 D41 -0.95219 -0.00003 0.00000 0.00600 0.00591 -0.94628 D42 1.08401 -0.00016 0.00001 -0.00402 -0.00173 1.08228 D43 -1.06751 -0.00004 0.00000 0.00211 0.00163 -1.06588 D44 1.16439 0.00000 0.00000 0.00507 0.00529 1.16968 D45 -3.08260 -0.00013 0.00001 -0.00495 -0.00235 -3.08495 D46 -0.99645 0.00013 -0.00001 0.00078 0.00151 -0.99495 D47 2.14027 -0.00006 0.00000 0.01799 0.01843 2.15870 D48 -3.13315 0.00020 0.00000 0.00068 0.00115 -3.13200 D49 0.00357 0.00001 0.00000 0.01789 0.01808 0.02165 D50 1.00076 0.00015 -0.00001 0.00001 0.00001 1.00077 D51 -2.14570 -0.00004 0.00000 0.01722 0.01693 -2.12877 D52 -3.09870 0.00010 0.00000 0.00493 0.00500 -3.09370 D53 -1.06894 0.00020 0.00000 0.00658 0.00666 -1.06228 D54 1.07011 0.00014 0.00000 0.00229 0.00258 1.07269 D55 1.16482 -0.00018 0.00000 0.00505 0.00505 1.16987 D56 -3.08860 -0.00008 0.00001 0.00670 0.00671 -3.08189 D57 -0.94955 -0.00014 0.00001 0.00242 0.00263 -0.94692 D58 -0.99169 -0.00015 0.00000 0.00426 0.00437 -0.98732 D59 1.03807 -0.00005 0.00000 0.00590 0.00603 1.04410 D60 -3.10607 -0.00011 0.00001 0.00162 0.00195 -3.10412 D61 0.01179 -0.00055 0.00001 -0.17950 -0.17915 -0.16736 D62 2.07241 -0.00053 0.00000 -0.17344 -0.17370 1.89871 D63 -2.10176 -0.00040 0.00000 -0.17975 -0.17893 -2.28070 D64 -0.00110 0.00001 0.00000 -0.00435 -0.00435 -0.00544 D65 -3.13741 0.00021 -0.00001 -0.02301 -0.02271 3.12307 D66 3.13384 -0.00019 0.00001 0.00232 0.00202 3.13585 D67 -0.00247 0.00002 0.00000 -0.01635 -0.01634 -0.01882 D68 -0.00083 0.00000 0.00000 -0.00224 -0.00224 -0.00307 D69 2.10188 0.00000 0.00000 0.00327 0.00316 2.10504 D70 -2.13461 -0.00002 0.00000 0.00005 -0.00005 -2.13466 D71 -2.10354 0.00000 0.00000 -0.00715 -0.00704 -2.11058 D72 -0.00083 0.00000 0.00000 -0.00164 -0.00164 -0.00247 D73 2.04587 -0.00002 0.00000 -0.00486 -0.00485 2.04102 D74 2.13282 0.00003 0.00000 -0.00281 -0.00272 2.13010 D75 -2.04765 0.00002 0.00000 0.00270 0.00268 -2.04497 D76 -0.00096 0.00000 0.00000 -0.00052 -0.00053 -0.00148 D77 2.05925 -0.00006 0.00000 -0.26658 -0.26797 1.79127 D78 -2.02872 0.00010 0.00000 -0.26556 -0.26362 -2.29235 D79 0.01851 -0.00097 0.00001 -0.29260 -0.29130 -0.27279 D80 -2.06395 0.00044 0.00001 0.27690 0.27831 -1.78564 D81 2.02747 -0.00008 0.00001 0.27098 0.26912 2.29659 D82 -0.01890 0.00095 -0.00001 0.29435 0.29307 0.27416 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.585116 0.001800 NO RMS Displacement 0.076229 0.001200 NO Predicted change in Energy=-9.047091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968046 2.305958 -1.674679 2 6 0 0.541221 2.986093 -0.340616 3 6 0 -0.924952 0.869993 -0.763222 4 6 0 0.092914 1.045831 -1.928803 5 1 0 2.058814 2.125854 -1.719192 6 1 0 0.667485 0.119120 -2.115786 7 6 0 -0.949445 3.251464 -0.403760 8 1 0 -1.307037 4.260865 -0.278763 9 6 0 -1.705240 2.160675 -0.617687 10 1 0 -2.781271 2.131710 -0.679697 11 1 0 -1.584953 0.000530 -0.947406 12 1 0 1.124594 3.910835 -0.167723 13 6 0 -0.077270 0.680950 0.525152 14 1 0 -0.749262 0.501291 1.383199 15 1 0 0.556760 -0.217543 0.439961 16 6 0 0.790102 1.936579 0.777269 17 1 0 0.546411 2.380699 1.758850 18 1 0 1.858899 1.667225 0.819970 19 6 0 -0.395878 2.674682 -3.554311 20 1 0 -1.299079 3.257298 -3.312355 21 1 0 -0.097710 2.678698 -4.612620 22 8 0 0.705888 3.186997 -2.786485 23 8 0 -0.598983 1.305249 -3.167424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557076 0.000000 3 C 2.544836 2.608857 0.000000 4 C 1.555106 2.547142 1.557417 0.000000 5 H 1.106433 2.223414 3.375489 2.252810 0.000000 6 H 2.251038 3.374418 2.220156 1.106294 2.473877 7 C 2.487164 1.515418 2.408571 2.876992 3.470876 8 H 3.308511 2.246092 3.446549 3.875428 4.238168 9 C 2.878332 2.409288 1.515220 2.489028 3.922070 10 H 3.883005 3.447304 2.246070 3.316676 4.950456 11 H 3.515925 3.715158 1.107020 2.207041 4.288321 12 H 2.207046 1.106962 3.715101 3.517671 2.542829 13 C 2.927899 2.538852 1.553773 2.486764 3.418725 14 H 3.944184 3.288028 2.184933 3.460512 4.488800 15 H 3.317969 3.297396 2.196782 2.724392 3.522729 16 C 2.485992 1.553412 2.540103 2.932973 2.806737 17 H 3.460128 2.185015 3.287551 3.947951 3.801195 18 H 2.724862 2.196053 3.300288 3.325746 2.587982 19 C 2.351438 3.361988 3.365561 2.352520 3.113581 20 H 2.954130 3.505922 3.512446 2.956763 3.885072 21 H 3.147423 4.330444 4.332853 3.147295 3.650776 22 O 1.442591 2.459624 3.481628 2.386618 2.023746 23 O 2.384383 3.480825 2.464932 1.442290 3.136025 6 7 8 9 10 6 H 0.000000 7 C 3.918809 0.000000 8 H 4.942412 1.078141 0.000000 9 C 3.470168 1.344176 2.164309 0.000000 10 H 4.243440 2.164620 2.620576 1.078206 0.000000 11 H 2.540206 3.356783 4.321433 2.188473 2.458612 12 H 4.287306 2.189091 2.459203 3.357601 4.322405 13 C 2.800869 2.868991 3.869677 2.479104 3.296664 14 H 3.794222 3.285840 4.148208 2.769656 3.323081 15 H 2.580202 3.874858 4.903717 3.448359 4.232621 16 C 3.418765 2.479874 3.303862 2.867552 3.862064 17 H 4.488006 2.769964 3.334991 3.281200 4.133036 18 H 3.526295 3.448785 4.237610 3.874718 4.898564 19 C 3.119453 3.250398 3.751720 3.256132 3.774695 20 H 3.891955 2.929540 3.195292 2.937479 3.224086 21 H 3.656658 4.332207 4.769491 4.337280 4.792555 22 O 3.140570 2.902010 3.390240 3.401552 4.208618 23 O 2.028986 3.398296 4.193014 2.908044 3.410895 11 12 13 14 15 11 H 0.000000 12 H 4.820792 0.000000 13 C 2.214613 3.515211 0.000000 14 H 2.526037 4.188280 1.104579 0.000000 15 H 2.561109 4.211320 1.102969 1.764118 0.000000 16 C 3.516202 2.214178 1.546771 2.190170 2.192821 17 H 4.187093 2.527310 2.190921 2.313452 2.913835 18 H 4.214453 2.559009 2.192808 2.911895 2.322137 19 C 3.919303 3.912657 4.551758 5.406248 5.022618 20 H 4.035003 4.023681 4.780884 5.472303 5.440453 21 H 4.776847 4.771719 5.512542 6.412135 5.860471 22 O 4.334020 2.749030 4.226174 5.168824 4.692876 23 O 2.757337 4.331050 3.781144 4.623538 4.082630 16 17 18 19 20 16 C 0.000000 17 H 1.104595 0.000000 18 H 1.103042 1.764417 0.000000 19 C 4.551256 5.404074 5.023278 0.000000 20 H 4.778494 5.467301 5.438499 1.101706 0.000000 21 H 5.512700 6.410876 5.862119 1.099518 1.862460 22 O 3.777695 4.619050 4.079909 1.437328 2.073975 23 O 4.229508 5.170754 4.698034 1.437455 2.078854 21 22 23 21 H 0.000000 22 O 2.058861 0.000000 23 O 2.055779 2.321374 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.423705 0.774807 -0.803057 2 6 0 0.729267 1.304449 0.099508 3 6 0 0.732842 -1.304406 0.099974 4 6 0 -0.424024 -0.780298 -0.801427 5 1 0 -0.408555 1.234361 -1.809424 6 1 0 -0.401106 -1.239503 -1.807654 7 6 0 0.583336 0.671761 1.468779 8 1 0 0.486594 1.309812 2.332445 9 6 0 0.589004 -0.672404 1.469563 10 1 0 0.513942 -1.310620 2.335342 11 1 0 0.722905 -2.410408 0.146375 12 1 0 0.715088 2.410378 0.145158 13 6 0 2.048112 -0.770955 -0.532249 14 1 0 2.911769 -1.154060 0.039959 15 1 0 2.165734 -1.157241 -1.558645 16 6 0 2.047266 0.775814 -0.530185 17 1 0 2.908778 1.159385 0.044966 18 1 0 2.166000 1.164895 -1.555476 19 6 0 -2.364530 0.000417 0.275266 20 1 0 -2.267679 0.004915 1.372698 21 1 0 -3.394168 -0.001670 -0.110452 22 8 0 -1.700614 1.160352 -0.253578 23 8 0 -1.702475 -1.161020 -0.252963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0310348 1.1689857 1.0570315 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8443764116 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000242 0.003074 -0.000161 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113546031859 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9970 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 0.000425279 0.002155368 0.002372852 2 6 -0.000861757 -0.001381411 -0.001216977 3 6 0.000839293 0.001384459 -0.000581987 4 6 -0.001742590 -0.000801274 0.002557127 5 1 -0.000434076 -0.000379107 0.000022172 6 1 -0.000066334 0.000517537 -0.000595110 7 6 -0.001582139 -0.003194911 0.000784142 8 1 0.000070008 -0.000176986 -0.000049267 9 6 0.002303450 0.002182119 0.002484688 10 1 0.000292105 0.000152127 -0.000746784 11 1 0.000283534 0.000142922 -0.000434039 12 1 0.000018273 -0.000148756 -0.000530809 13 6 0.000039572 0.000432805 0.000130578 14 1 -0.000134215 0.000172495 -0.000243338 15 1 -0.000248975 -0.000148104 -0.000177394 16 6 -0.000395387 -0.000297703 -0.000164046 17 1 -0.000188035 0.000069409 -0.000285283 18 1 0.000056726 0.000311368 -0.000025149 19 6 -0.003307959 0.002411370 -0.000014395 20 1 0.000325028 -0.000664752 -0.000057834 21 1 0.000243817 -0.000053822 0.000353444 22 8 0.002074270 -0.001346724 -0.002088646 23 8 0.001990111 -0.001338433 -0.001493944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003307959 RMS 0.001182425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003435789 RMS 0.000492000 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -1.35D-03 DEPred=-9.05D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-01 DXNew= 4.0363D+00 2.4252D+00 Trust test= 1.50D+00 RLast= 8.08D-01 DXMaxT set to 2.43D+00 ITU= 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00419 0.00480 0.00693 0.01068 Eigenvalues --- 0.01233 0.02130 0.03053 0.03159 0.03715 Eigenvalues --- 0.04120 0.04486 0.04676 0.04905 0.05050 Eigenvalues --- 0.05089 0.05125 0.05558 0.06095 0.06771 Eigenvalues --- 0.07702 0.07924 0.07977 0.08120 0.08459 Eigenvalues --- 0.08671 0.09090 0.09357 0.09702 0.10748 Eigenvalues --- 0.11388 0.11702 0.12349 0.15959 0.16004 Eigenvalues --- 0.16536 0.18550 0.20661 0.24506 0.25472 Eigenvalues --- 0.25695 0.27175 0.27419 0.27577 0.28408 Eigenvalues --- 0.28808 0.29138 0.30003 0.30785 0.31128 Eigenvalues --- 0.31464 0.31510 0.31578 0.31578 0.31582 Eigenvalues --- 0.31582 0.31586 0.31644 0.31849 0.32423 Eigenvalues --- 0.33043 0.51481 0.70719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.08627174D-04. DidBck=F Rises=F RFO-DIIS coefs: 6.04593 -5.04593 Iteration 1 RMS(Cart)= 0.06785482 RMS(Int)= 0.54001674 Iteration 2 RMS(Cart)= 0.06964061 RMS(Int)= 0.48626656 Iteration 3 RMS(Cart)= 0.07808277 RMS(Int)= 0.43528939 Iteration 4 RMS(Cart)= 0.07762054 RMS(Int)= 0.38984024 Iteration 5 RMS(Cart)= 0.06957268 RMS(Int)= 0.35289086 Iteration 6 RMS(Cart)= 0.05373764 RMS(Int)= 0.32528010 Iteration 7 RMS(Cart)= 0.04349910 RMS(Int)= 0.30557628 Iteration 8 RMS(Cart)= 0.03697758 RMS(Int)= 0.29221616 Iteration 9 RMS(Cart)= 0.02957459 RMS(Int)= 0.28373521 Iteration 10 RMS(Cart)= 0.02293926 RMS(Int)= 0.27848586 Iteration 11 RMS(Cart)= 0.01802564 RMS(Int)= 0.27519874 Iteration 12 RMS(Cart)= 0.01495350 RMS(Int)= 0.27311393 Iteration 13 RMS(Cart)= 0.01322348 RMS(Int)= 0.27174431 Iteration 14 RMS(Cart)= 0.01243910 RMS(Int)= 0.27079184 Iteration 15 RMS(Cart)= 0.01223580 RMS(Int)= 0.27008312 Iteration 16 RMS(Cart)= 0.01236839 RMS(Int)= 0.26951781 Iteration 17 RMS(Cart)= 0.01268865 RMS(Int)= 0.26903105 Iteration 18 RMS(Cart)= 0.01309373 RMS(Int)= 0.26859484 Iteration 19 RMS(Cart)= 0.01352056 RMS(Int)= 0.26819519 Iteration 20 RMS(Cart)= 0.01384171 RMS(Int)= 0.26780393 Iteration 21 RMS(Cart)= 0.01410980 RMS(Int)= 0.26742998 Iteration 22 RMS(Cart)= 0.01422152 RMS(Int)= 0.26706222 Iteration 23 RMS(Cart)= 0.01429643 RMS(Int)= 0.26673265 Iteration 24 RMS(Cart)= 0.01430502 RMS(Int)= 0.26646201 Iteration 25 RMS(Cart)= 0.01425362 RMS(Int)= 0.26626712 Iteration 26 RMS(Cart)= 0.01415201 RMS(Int)= 0.26616282 Iteration 27 RMS(Cart)= 0.01400979 RMS(Int)= 0.26616272 Iteration 28 RMS(Cart)= 0.01383614 RMS(Int)= 0.26627961 Iteration 29 RMS(Cart)= 0.01363974 RMS(Int)= 0.26652557 Iteration 30 RMS(Cart)= 0.01342875 RMS(Int)= 0.26691209 Iteration 31 RMS(Cart)= 0.01321068 RMS(Int)= 0.26745007 Iteration 32 RMS(Cart)= 0.01299237 RMS(Int)= 0.26814991 Iteration 33 RMS(Cart)= 0.01277989 RMS(Int)= 0.26902160 Iteration 34 RMS(Cart)= 0.01257858 RMS(Int)= 0.27007476 Iteration 35 RMS(Cart)= 0.01239311 RMS(Int)= 0.27131878 Iteration 36 RMS(Cart)= 0.01222754 RMS(Int)= 0.27276296 Iteration 37 RMS(Cart)= 0.01209103 RMS(Int)= 0.27441245 Iteration 38 RMS(Cart)= 0.01201177 RMS(Int)= 0.27621150 Iteration 39 RMS(Cart)= 0.01199620 RMS(Int)= 0.27810138 Iteration 40 RMS(Cart)= 0.01179723 RMS(Int)= 0.28016341 Iteration 41 RMS(Cart)= 0.01155816 RMS(Int)= 0.28241916 Iteration 42 RMS(Cart)= 0.01132976 RMS(Int)= 0.28487509 Iteration 43 RMS(Cart)= 0.01112640 RMS(Int)= 0.28753312 Iteration 44 RMS(Cart)= 0.00987378 RMS(Int)= 0.29027921 Iteration 45 RMS(Cart)= 0.00639904 RMS(Int)= 0.29271212 Iteration 46 RMS(Cart)= 0.00335865 RMS(Int)= 0.29463472 Iteration 47 RMS(Cart)= 0.00266857 RMS(Int)= 0.29627014 Iteration 48 RMS(Cart)= 0.00233883 RMS(Int)= 0.29772150 Iteration 49 RMS(Cart)= 0.00208786 RMS(Int)= 0.29903176 Iteration 50 RMS(Cart)= 0.00182709 RMS(Int)= 0.30016282 Iteration 51 RMS(Cart)= 0.00140215 RMS(Int)= 0.30108149 Iteration 52 RMS(Cart)= 0.00106853 RMS(Int)= 0.30179989 Iteration 53 RMS(Cart)= 0.00081922 RMS(Int)= 0.30235850 Iteration 54 RMS(Cart)= 0.00063044 RMS(Int)= 0.30279196 Iteration 55 RMS(Cart)= 0.00048589 RMS(Int)= 0.30312807 Iteration 56 RMS(Cart)= 0.00037498 RMS(Int)= 0.30338859 Iteration 57 RMS(Cart)= 0.00028964 RMS(Int)= 0.30359046 Iteration 58 RMS(Cart)= 0.00022386 RMS(Int)= 0.30374686 Iteration 59 RMS(Cart)= 0.00017310 RMS(Int)= 0.30386802 Iteration 60 RMS(Cart)= 0.00013389 RMS(Int)= 0.30396186 Iteration 61 RMS(Cart)= 0.00010359 RMS(Int)= 0.30403454 Iteration 62 RMS(Cart)= 0.00008016 RMS(Int)= 0.30409083 Iteration 63 RMS(Cart)= 0.00006204 RMS(Int)= 0.30413443 Iteration 64 RMS(Cart)= 0.00004802 RMS(Int)= 0.30416818 Iteration 65 RMS(Cart)= 0.00003717 RMS(Int)= 0.30419433 Iteration 66 RMS(Cart)= 0.00002878 RMS(Int)= 0.30421457 Iteration 67 RMS(Cart)= 0.00002228 RMS(Int)= 0.30423024 Iteration 68 RMS(Cart)= 0.00001725 RMS(Int)= 0.30424238 Iteration 69 RMS(Cart)= 0.00001335 RMS(Int)= 0.30425178 Iteration 70 RMS(Cart)= 0.00001034 RMS(Int)= 0.30425906 Iteration 71 RMS(Cart)= 0.00000801 RMS(Int)= 0.30426470 Iteration 72 RMS(Cart)= 0.00000620 RMS(Int)= 0.30426906 Iteration 73 RMS(Cart)= 0.00000480 RMS(Int)= 0.30427244 Iteration 74 RMS(Cart)= 0.00000372 RMS(Int)= 0.30427505 Iteration 75 RMS(Cart)= 0.00000288 RMS(Int)= 0.30427708 Iteration 76 RMS(Cart)= 0.00000223 RMS(Int)= 0.30427865 Iteration 77 RMS(Cart)= 0.00000173 RMS(Int)= 0.30427986 Iteration 78 RMS(Cart)= 0.00000134 RMS(Int)= 0.30428080 Iteration 79 RMS(Cart)= 0.00000103 RMS(Int)= 0.30428153 Iteration 80 RMS(Cart)= 0.00000080 RMS(Int)= 0.30428210 Iteration 1 RMS(Cart)= 0.06418262 RMS(Int)= 0.51287971 Iteration 2 RMS(Cart)= 0.07135755 RMS(Int)= 0.45941135 Iteration 3 RMS(Cart)= 0.07782891 RMS(Int)= 0.40869720 Iteration 4 RMS(Cart)= 0.07719397 RMS(Int)= 0.36355933 Iteration 5 RMS(Cart)= 0.06927539 RMS(Int)= 0.32691943 Iteration 6 RMS(Cart)= 0.05347888 RMS(Int)= 0.29956802 Iteration 7 RMS(Cart)= 0.04460773 RMS(Int)= 0.28006419 Iteration 8 RMS(Cart)= 0.03808211 RMS(Int)= 0.26694714 Iteration 9 RMS(Cart)= 0.03071624 RMS(Int)= 0.25870297 Iteration 10 RMS(Cart)= 0.02412911 RMS(Int)= 0.25365108 Iteration 11 RMS(Cart)= 0.01925970 RMS(Int)= 0.25050882 Iteration 12 RMS(Cart)= 0.01623218 RMS(Int)= 0.24852153 Iteration 13 RMS(Cart)= 0.01456079 RMS(Int)= 0.24721218 Iteration 14 RMS(Cart)= 0.01382292 RMS(Int)= 0.24629807 Iteration 15 RMS(Cart)= 0.01365125 RMS(Int)= 0.24561177 Iteration 16 RMS(Cart)= 0.01379470 RMS(Int)= 0.24506332 Iteration 17 RMS(Cart)= 0.01409866 RMS(Int)= 0.24460797 Iteration 18 RMS(Cart)= 0.01446332 RMS(Int)= 0.24422391 Iteration 19 RMS(Cart)= 0.01473184 RMS(Int)= 0.24387957 Iteration 20 RMS(Cart)= 0.01493276 RMS(Int)= 0.24357849 Iteration 21 RMS(Cart)= 0.01499412 RMS(Int)= 0.24331788 Iteration 22 RMS(Cart)= 0.01501377 RMS(Int)= 0.24312887 Iteration 23 RMS(Cart)= 0.01496634 RMS(Int)= 0.24303286 Iteration 24 RMS(Cart)= 0.01485929 RMS(Int)= 0.24304786 Iteration 25 RMS(Cart)= 0.01470363 RMS(Int)= 0.24318995 Iteration 26 RMS(Cart)= 0.01451027 RMS(Int)= 0.24347390 Iteration 27 RMS(Cart)= 0.01428953 RMS(Int)= 0.24391342 Iteration 28 RMS(Cart)= 0.01405110 RMS(Int)= 0.24452128 Iteration 29 RMS(Cart)= 0.01380383 RMS(Int)= 0.24530938 Iteration 30 RMS(Cart)= 0.01355570 RMS(Int)= 0.24628885 Iteration 31 RMS(Cart)= 0.01331376 RMS(Int)= 0.24747014 Iteration 32 RMS(Cart)= 0.01308415 RMS(Int)= 0.24886318 Iteration 33 RMS(Cart)= 0.01287215 RMS(Int)= 0.25047746 Iteration 34 RMS(Cart)= 0.01268926 RMS(Int)= 0.25231693 Iteration 35 RMS(Cart)= 0.01253503 RMS(Int)= 0.25438962 Iteration 36 RMS(Cart)= 0.01241428 RMS(Int)= 0.25669317 Iteration 37 RMS(Cart)= 0.01244861 RMS(Int)= 0.25909802 Iteration 38 RMS(Cart)= 0.01184013 RMS(Int)= 0.26166126 Iteration 39 RMS(Cart)= 0.01024445 RMS(Int)= 0.26426613 Iteration 40 RMS(Cart)= 0.00681255 RMS(Int)= 0.26656711 Iteration 41 RMS(Cart)= 0.00386153 RMS(Int)= 0.26837229 Iteration 42 RMS(Cart)= 0.00274608 RMS(Int)= 0.26986047 Iteration 43 RMS(Cart)= 0.00231729 RMS(Int)= 0.27115636 Iteration 44 RMS(Cart)= 0.00203315 RMS(Int)= 0.27231313 Iteration 45 RMS(Cart)= 0.00177866 RMS(Int)= 0.27330885 Iteration 46 RMS(Cart)= 0.00138807 RMS(Int)= 0.27411169 Iteration 47 RMS(Cart)= 0.00104930 RMS(Int)= 0.27473196 Iteration 48 RMS(Cart)= 0.00079287 RMS(Int)= 0.27520843 Iteration 49 RMS(Cart)= 0.00060174 RMS(Int)= 0.27557354 Iteration 50 RMS(Cart)= 0.00045750 RMS(Int)= 0.27585308 Iteration 51 RMS(Cart)= 0.00034840 RMS(Int)= 0.27606701 Iteration 52 RMS(Cart)= 0.00026561 RMS(Int)= 0.27623070 Iteration 53 RMS(Cart)= 0.00020265 RMS(Int)= 0.27635592 Iteration 54 RMS(Cart)= 0.00015470 RMS(Int)= 0.27645169 Iteration 55 RMS(Cart)= 0.00011814 RMS(Int)= 0.27652494 Iteration 56 RMS(Cart)= 0.00009025 RMS(Int)= 0.27658096 Iteration 57 RMS(Cart)= 0.00006896 RMS(Int)= 0.27662379 Iteration 58 RMS(Cart)= 0.00005270 RMS(Int)= 0.27665655 Iteration 59 RMS(Cart)= 0.00004028 RMS(Int)= 0.27668160 Iteration 60 RMS(Cart)= 0.00003079 RMS(Int)= 0.27670075 Iteration 61 RMS(Cart)= 0.00002354 RMS(Int)= 0.27671539 Iteration 62 RMS(Cart)= 0.00001799 RMS(Int)= 0.27672659 Iteration 63 RMS(Cart)= 0.00001376 RMS(Int)= 0.27673515 Iteration 64 RMS(Cart)= 0.00001052 RMS(Int)= 0.27674170 Iteration 65 RMS(Cart)= 0.00000804 RMS(Int)= 0.27674670 Iteration 66 RMS(Cart)= 0.00000615 RMS(Int)= 0.27675053 Iteration 67 RMS(Cart)= 0.00000470 RMS(Int)= 0.27675346 Iteration 68 RMS(Cart)= 0.00000359 RMS(Int)= 0.27675570 Iteration 69 RMS(Cart)= 0.00000275 RMS(Int)= 0.27675741 Iteration 70 RMS(Cart)= 0.00000210 RMS(Int)= 0.27675871 Iteration 71 RMS(Cart)= 0.00000161 RMS(Int)= 0.27675971 Iteration 72 RMS(Cart)= 0.00000123 RMS(Int)= 0.27676048 Iteration 73 RMS(Cart)= 0.00000094 RMS(Int)= 0.27676106 ITry= 2 IFail=0 DXMaxC= 5.02D+00 DCOld= 5.14D+00 DXMaxT= 2.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05976682 RMS(Int)= 0.48584553 Iteration 2 RMS(Cart)= 0.07186195 RMS(Int)= 0.43261648 Iteration 3 RMS(Cart)= 0.07751864 RMS(Int)= 0.38216924 Iteration 4 RMS(Cart)= 0.07677872 RMS(Int)= 0.33734323 Iteration 5 RMS(Cart)= 0.06899299 RMS(Int)= 0.30102615 Iteration 6 RMS(Cart)= 0.05323534 RMS(Int)= 0.27397573 Iteration 7 RMS(Cart)= 0.04572452 RMS(Int)= 0.25474249 Iteration 8 RMS(Cart)= 0.03919433 RMS(Int)= 0.24195637 Iteration 9 RMS(Cart)= 0.03186185 RMS(Int)= 0.23403743 Iteration 10 RMS(Cart)= 0.02531762 RMS(Int)= 0.22925948 Iteration 11 RMS(Cart)= 0.02048179 RMS(Int)= 0.22632411 Iteration 12 RMS(Cart)= 0.01748324 RMS(Int)= 0.22448444 Iteration 13 RMS(Cart)= 0.01585314 RMS(Int)= 0.22327928 Iteration 14 RMS(Cart)= 0.01514753 RMS(Int)= 0.22243528 Iteration 15 RMS(Cart)= 0.01498284 RMS(Int)= 0.22181210 Iteration 16 RMS(Cart)= 0.01511183 RMS(Int)= 0.22133900 Iteration 17 RMS(Cart)= 0.01537860 RMS(Int)= 0.22098247 Iteration 18 RMS(Cart)= 0.01559407 RMS(Int)= 0.22070963 Iteration 19 RMS(Cart)= 0.01574654 RMS(Int)= 0.22051881 Iteration 20 RMS(Cart)= 0.01575408 RMS(Int)= 0.22040606 Iteration 21 RMS(Cart)= 0.01572526 RMS(Int)= 0.22040330 Iteration 22 RMS(Cart)= 0.01562937 RMS(Int)= 0.22053294 Iteration 23 RMS(Cart)= 0.01547370 RMS(Int)= 0.22081418 Iteration 24 RMS(Cart)= 0.01527025 RMS(Int)= 0.22126419 Iteration 25 RMS(Cart)= 0.01503117 RMS(Int)= 0.22189855 Iteration 26 RMS(Cart)= 0.01476795 RMS(Int)= 0.22273146 Iteration 27 RMS(Cart)= 0.01449124 RMS(Int)= 0.22377578 Iteration 28 RMS(Cart)= 0.01421060 RMS(Int)= 0.22504323 Iteration 29 RMS(Cart)= 0.01393450 RMS(Int)= 0.22654447 Iteration 30 RMS(Cart)= 0.01367027 RMS(Int)= 0.22828926 Iteration 31 RMS(Cart)= 0.01342878 RMS(Int)= 0.23028295 Iteration 32 RMS(Cart)= 0.01321572 RMS(Int)= 0.23253097 Iteration 33 RMS(Cart)= 0.01194026 RMS(Int)= 0.23497273 Iteration 34 RMS(Cart)= 0.01079536 RMS(Int)= 0.23752961 Iteration 35 RMS(Cart)= 0.00893321 RMS(Int)= 0.23995324 Iteration 36 RMS(Cart)= 0.00635094 RMS(Int)= 0.24195528 Iteration 37 RMS(Cart)= 0.00368171 RMS(Int)= 0.24351697 Iteration 38 RMS(Cart)= 0.00269180 RMS(Int)= 0.24480597 Iteration 39 RMS(Cart)= 0.00225354 RMS(Int)= 0.24592466 Iteration 40 RMS(Cart)= 0.00194392 RMS(Int)= 0.24689524 Iteration 41 RMS(Cart)= 0.00162515 RMS(Int)= 0.24769114 Iteration 42 RMS(Cart)= 0.00120833 RMS(Int)= 0.24829912 Iteration 43 RMS(Cart)= 0.00089645 RMS(Int)= 0.24876056 Iteration 44 RMS(Cart)= 0.00066958 RMS(Int)= 0.24910940 Iteration 45 RMS(Cart)= 0.00050115 RMS(Int)= 0.24937281 Iteration 46 RMS(Cart)= 0.00037589 RMS(Int)= 0.24957161 Iteration 47 RMS(Cart)= 0.00028234 RMS(Int)= 0.24972159 Iteration 48 RMS(Cart)= 0.00021228 RMS(Int)= 0.24983472 Iteration 49 RMS(Cart)= 0.00015972 RMS(Int)= 0.24992003 Iteration 50 RMS(Cart)= 0.00012024 RMS(Int)= 0.24998437 Iteration 51 RMS(Cart)= 0.00009055 RMS(Int)= 0.25003288 Iteration 52 RMS(Cart)= 0.00006821 RMS(Int)= 0.25006945 Iteration 53 RMS(Cart)= 0.00005139 RMS(Int)= 0.25009703 Iteration 54 RMS(Cart)= 0.00003873 RMS(Int)= 0.25011782 Iteration 55 RMS(Cart)= 0.00002919 RMS(Int)= 0.25013349 Iteration 56 RMS(Cart)= 0.00002200 RMS(Int)= 0.25014531 Iteration 57 RMS(Cart)= 0.00001658 RMS(Int)= 0.25015422 Iteration 58 RMS(Cart)= 0.00001250 RMS(Int)= 0.25016093 Iteration 59 RMS(Cart)= 0.00000942 RMS(Int)= 0.25016600 Iteration 60 RMS(Cart)= 0.00000710 RMS(Int)= 0.25016981 Iteration 61 RMS(Cart)= 0.00000535 RMS(Int)= 0.25017269 Iteration 62 RMS(Cart)= 0.00000404 RMS(Int)= 0.25017486 Iteration 63 RMS(Cart)= 0.00000304 RMS(Int)= 0.25017649 Iteration 64 RMS(Cart)= 0.00000229 RMS(Int)= 0.25017773 Iteration 65 RMS(Cart)= 0.00000173 RMS(Int)= 0.25017866 Iteration 66 RMS(Cart)= 0.00000130 RMS(Int)= 0.25017936 Iteration 67 RMS(Cart)= 0.00000098 RMS(Int)= 0.25017988 ITry= 3 IFail=0 DXMaxC= 4.87D+00 DCOld= 5.02D+00 DXMaxT= 2.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05542659 RMS(Int)= 0.45889969 Iteration 2 RMS(Cart)= 0.07192649 RMS(Int)= 0.40589032 Iteration 3 RMS(Cart)= 0.07718921 RMS(Int)= 0.35571082 Iteration 4 RMS(Cart)= 0.07637413 RMS(Int)= 0.31120022 Iteration 5 RMS(Cart)= 0.06872496 RMS(Int)= 0.27522689 Iteration 6 RMS(Cart)= 0.05300834 RMS(Int)= 0.24853514 Iteration 7 RMS(Cart)= 0.04684843 RMS(Int)= 0.22967073 Iteration 8 RMS(Cart)= 0.04031385 RMS(Int)= 0.21733907 Iteration 9 RMS(Cart)= 0.03301093 RMS(Int)= 0.20987017 Iteration 10 RMS(Cart)= 0.02650385 RMS(Int)= 0.20547412 Iteration 11 RMS(Cart)= 0.02169051 RMS(Int)= 0.20283366 Iteration 12 RMS(Cart)= 0.01870566 RMS(Int)= 0.20121332 Iteration 13 RMS(Cart)= 0.01710457 RMS(Int)= 0.20016532 Iteration 14 RMS(Cart)= 0.01640855 RMS(Int)= 0.19945313 Iteration 15 RMS(Cart)= 0.01623268 RMS(Int)= 0.19896421 Iteration 16 RMS(Cart)= 0.01632750 RMS(Int)= 0.19864625 Iteration 17 RMS(Cart)= 0.01647595 RMS(Int)= 0.19846837 Iteration 18 RMS(Cart)= 0.01658512 RMS(Int)= 0.19842257 Iteration 19 RMS(Cart)= 0.01653096 RMS(Int)= 0.19849940 Iteration 20 RMS(Cart)= 0.01645613 RMS(Int)= 0.19873211 Iteration 21 RMS(Cart)= 0.01631587 RMS(Int)= 0.19914386 Iteration 22 RMS(Cart)= 0.01611561 RMS(Int)= 0.19975461 Iteration 23 RMS(Cart)= 0.01586779 RMS(Int)= 0.20058203 Iteration 24 RMS(Cart)= 0.01558562 RMS(Int)= 0.20164180 Iteration 25 RMS(Cart)= 0.01528171 RMS(Int)= 0.20294768 Iteration 26 RMS(Cart)= 0.01496770 RMS(Int)= 0.20451169 Iteration 27 RMS(Cart)= 0.01375810 RMS(Int)= 0.20630871 Iteration 28 RMS(Cart)= 0.01295480 RMS(Int)= 0.20829787 Iteration 29 RMS(Cart)= 0.01134000 RMS(Int)= 0.21041088 Iteration 30 RMS(Cart)= 0.00968815 RMS(Int)= 0.21255827 Iteration 31 RMS(Cart)= 0.00872215 RMS(Int)= 0.21470395 Iteration 32 RMS(Cart)= 0.00693501 RMS(Int)= 0.21669741 Iteration 33 RMS(Cart)= 0.00516105 RMS(Int)= 0.21839384 Iteration 34 RMS(Cart)= 0.00331767 RMS(Int)= 0.21971445 Iteration 35 RMS(Cart)= 0.00259322 RMS(Int)= 0.22081875 Iteration 36 RMS(Cart)= 0.00218987 RMS(Int)= 0.22174364 Iteration 37 RMS(Cart)= 0.00172647 RMS(Int)= 0.22247458 Iteration 38 RMS(Cart)= 0.00128883 RMS(Int)= 0.22302365 Iteration 39 RMS(Cart)= 0.00094253 RMS(Int)= 0.22343383 Iteration 40 RMS(Cart)= 0.00069283 RMS(Int)= 0.22373921 Iteration 41 RMS(Cart)= 0.00051054 RMS(Int)= 0.22396631 Iteration 42 RMS(Cart)= 0.00037703 RMS(Int)= 0.22413509 Iteration 43 RMS(Cart)= 0.00027884 RMS(Int)= 0.22426048 Iteration 44 RMS(Cart)= 0.00020643 RMS(Int)= 0.22435362 Iteration 45 RMS(Cart)= 0.00015294 RMS(Int)= 0.22442278 Iteration 46 RMS(Cart)= 0.00011337 RMS(Int)= 0.22447414 Iteration 47 RMS(Cart)= 0.00008407 RMS(Int)= 0.22451227 Iteration 48 RMS(Cart)= 0.00006236 RMS(Int)= 0.22454058 Iteration 49 RMS(Cart)= 0.00004626 RMS(Int)= 0.22456160 Iteration 50 RMS(Cart)= 0.00003433 RMS(Int)= 0.22457720 Iteration 51 RMS(Cart)= 0.00002548 RMS(Int)= 0.22458878 Iteration 52 RMS(Cart)= 0.00001891 RMS(Int)= 0.22459738 Iteration 53 RMS(Cart)= 0.00001403 RMS(Int)= 0.22460376 Iteration 54 RMS(Cart)= 0.00001042 RMS(Int)= 0.22460850 Iteration 55 RMS(Cart)= 0.00000773 RMS(Int)= 0.22461202 Iteration 56 RMS(Cart)= 0.00000574 RMS(Int)= 0.22461463 Iteration 57 RMS(Cart)= 0.00000426 RMS(Int)= 0.22461656 Iteration 58 RMS(Cart)= 0.00000316 RMS(Int)= 0.22461800 Iteration 59 RMS(Cart)= 0.00000235 RMS(Int)= 0.22461907 Iteration 60 RMS(Cart)= 0.00000174 RMS(Int)= 0.22461986 Iteration 61 RMS(Cart)= 0.00000129 RMS(Int)= 0.22462045 Iteration 62 RMS(Cart)= 0.00000096 RMS(Int)= 0.22462089 ITry= 4 IFail=0 DXMaxC= 4.69D+00 DCOld= 4.87D+00 DXMaxT= 2.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.05134529 RMS(Int)= 0.43196436 Iteration 2 RMS(Cart)= 0.07175575 RMS(Int)= 0.37916769 Iteration 3 RMS(Cart)= 0.07686169 RMS(Int)= 0.32926225 Iteration 4 RMS(Cart)= 0.07598130 RMS(Int)= 0.28508453 Iteration 5 RMS(Cart)= 0.06846004 RMS(Int)= 0.24950007 Iteration 6 RMS(Cart)= 0.05295916 RMS(Int)= 0.22324272 Iteration 7 RMS(Cart)= 0.04795126 RMS(Int)= 0.20489863 Iteration 8 RMS(Cart)= 0.04142239 RMS(Int)= 0.19321058 Iteration 9 RMS(Cart)= 0.03415027 RMS(Int)= 0.18637948 Iteration 10 RMS(Cart)= 0.02768072 RMS(Int)= 0.18252562 Iteration 11 RMS(Cart)= 0.02288343 RMS(Int)= 0.18030951 Iteration 12 RMS(Cart)= 0.01990181 RMS(Int)= 0.17901141 Iteration 13 RMS(Cart)= 0.01831633 RMS(Int)= 0.17821222 Iteration 14 RMS(Cart)= 0.01761281 RMS(Int)= 0.17772597 Iteration 15 RMS(Cart)= 0.01740899 RMS(Int)= 0.17747156 Iteration 16 RMS(Cart)= 0.01743209 RMS(Int)= 0.17741784 Iteration 17 RMS(Cart)= 0.01745574 RMS(Int)= 0.17755037 Iteration 18 RMS(Cart)= 0.01735761 RMS(Int)= 0.17786689 Iteration 19 RMS(Cart)= 0.01722331 RMS(Int)= 0.17839312 Iteration 20 RMS(Cart)= 0.01686409 RMS(Int)= 0.17915237 Iteration 21 RMS(Cart)= 0.01570096 RMS(Int)= 0.18014139 Iteration 22 RMS(Cart)= 0.01512618 RMS(Int)= 0.18134673 Iteration 23 RMS(Cart)= 0.01455960 RMS(Int)= 0.18277154 Iteration 24 RMS(Cart)= 0.01221779 RMS(Int)= 0.18435177 Iteration 25 RMS(Cart)= 0.01094356 RMS(Int)= 0.18601444 Iteration 26 RMS(Cart)= 0.00988928 RMS(Int)= 0.18772855 Iteration 27 RMS(Cart)= 0.00898044 RMS(Int)= 0.18947073 Iteration 28 RMS(Cart)= 0.00818188 RMS(Int)= 0.19122316 Iteration 29 RMS(Cart)= 0.00642763 RMS(Int)= 0.19283828 Iteration 30 RMS(Cart)= 0.00528060 RMS(Int)= 0.19432119 Iteration 31 RMS(Cart)= 0.00366942 RMS(Int)= 0.19559896 Iteration 32 RMS(Cart)= 0.00303434 RMS(Int)= 0.19673153 Iteration 33 RMS(Cart)= 0.00248723 RMS(Int)= 0.19765381 Iteration 34 RMS(Cart)= 0.00190213 RMS(Int)= 0.19832688 Iteration 35 RMS(Cart)= 0.00136934 RMS(Int)= 0.19882159 Iteration 36 RMS(Cart)= 0.00099232 RMS(Int)= 0.19918417 Iteration 37 RMS(Cart)= 0.00071923 RMS(Int)= 0.19944968 Iteration 38 RMS(Cart)= 0.00052223 RMS(Int)= 0.19964396 Iteration 39 RMS(Cart)= 0.00037974 RMS(Int)= 0.19978605 Iteration 40 RMS(Cart)= 0.00027644 RMS(Int)= 0.19988992 Iteration 41 RMS(Cart)= 0.00020142 RMS(Int)= 0.19996584 Iteration 42 RMS(Cart)= 0.00014686 RMS(Int)= 0.20002132 Iteration 43 RMS(Cart)= 0.00010712 RMS(Int)= 0.20006185 Iteration 44 RMS(Cart)= 0.00007817 RMS(Int)= 0.20009147 Iteration 45 RMS(Cart)= 0.00005706 RMS(Int)= 0.20011310 Iteration 46 RMS(Cart)= 0.00004165 RMS(Int)= 0.20012890 Iteration 47 RMS(Cart)= 0.00003041 RMS(Int)= 0.20014044 Iteration 48 RMS(Cart)= 0.00002221 RMS(Int)= 0.20014887 Iteration 49 RMS(Cart)= 0.00001622 RMS(Int)= 0.20015503 Iteration 50 RMS(Cart)= 0.00001184 RMS(Int)= 0.20015953 Iteration 51 RMS(Cart)= 0.00000865 RMS(Int)= 0.20016281 Iteration 52 RMS(Cart)= 0.00000632 RMS(Int)= 0.20016521 Iteration 53 RMS(Cart)= 0.00000461 RMS(Int)= 0.20016697 Iteration 54 RMS(Cart)= 0.00000337 RMS(Int)= 0.20016825 Iteration 55 RMS(Cart)= 0.00000246 RMS(Int)= 0.20016918 Iteration 56 RMS(Cart)= 0.00000180 RMS(Int)= 0.20016986 Iteration 57 RMS(Cart)= 0.00000131 RMS(Int)= 0.20017036 Iteration 58 RMS(Cart)= 0.00000096 RMS(Int)= 0.20017073 ITry= 5 IFail=0 DXMaxC= 4.48D+00 DCOld= 4.69D+00 DXMaxT= 2.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04785034 RMS(Int)= 0.40503041 Iteration 2 RMS(Cart)= 0.07161576 RMS(Int)= 0.35244483 Iteration 3 RMS(Cart)= 0.07654624 RMS(Int)= 0.30282051 Iteration 4 RMS(Cart)= 0.07559784 RMS(Int)= 0.25900043 Iteration 5 RMS(Cart)= 0.06819720 RMS(Int)= 0.22386849 Iteration 6 RMS(Cart)= 0.05328527 RMS(Int)= 0.19814221 Iteration 7 RMS(Cart)= 0.04900799 RMS(Int)= 0.18054044 Iteration 8 RMS(Cart)= 0.04250812 RMS(Int)= 0.16977650 Iteration 9 RMS(Cart)= 0.03527316 RMS(Int)= 0.16385946 Iteration 10 RMS(Cart)= 0.02884204 RMS(Int)= 0.16078022 Iteration 11 RMS(Cart)= 0.02405316 RMS(Int)= 0.15917619 Iteration 12 RMS(Cart)= 0.02107561 RMS(Int)= 0.15834322 Iteration 13 RMS(Cart)= 0.01949073 RMS(Int)= 0.15793163 Iteration 14 RMS(Cart)= 0.01785324 RMS(Int)= 0.15781286 Iteration 15 RMS(Cart)= 0.01712686 RMS(Int)= 0.15791984 Iteration 16 RMS(Cart)= 0.01690407 RMS(Int)= 0.15823147 Iteration 17 RMS(Cart)= 0.01612970 RMS(Int)= 0.15875343 Iteration 18 RMS(Cart)= 0.01453279 RMS(Int)= 0.15946211 Iteration 19 RMS(Cart)= 0.01348424 RMS(Int)= 0.16032990 Iteration 20 RMS(Cart)= 0.01248638 RMS(Int)= 0.16133398 Iteration 21 RMS(Cart)= 0.01153500 RMS(Int)= 0.16245188 Iteration 22 RMS(Cart)= 0.01063071 RMS(Int)= 0.16366141 Iteration 23 RMS(Cart)= 0.00978020 RMS(Int)= 0.16494140 Iteration 24 RMS(Cart)= 0.00898874 RMS(Int)= 0.16627238 Iteration 25 RMS(Cart)= 0.00825872 RMS(Int)= 0.16763700 Iteration 26 RMS(Cart)= 0.00753401 RMS(Int)= 0.16901485 Iteration 27 RMS(Cart)= 0.00592998 RMS(Int)= 0.17028252 Iteration 28 RMS(Cart)= 0.00459448 RMS(Int)= 0.17143745 Iteration 29 RMS(Cart)= 0.00344245 RMS(Int)= 0.17244476 Iteration 30 RMS(Cart)= 0.00287488 RMS(Int)= 0.17332022 Iteration 31 RMS(Cart)= 0.00227930 RMS(Int)= 0.17402186 Iteration 32 RMS(Cart)= 0.00175671 RMS(Int)= 0.17457665 Iteration 33 RMS(Cart)= 0.00135497 RMS(Int)= 0.17501417 Iteration 34 RMS(Cart)= 0.00104931 RMS(Int)= 0.17535884 Iteration 35 RMS(Cart)= 0.00081531 RMS(Int)= 0.17563017 Iteration 36 RMS(Cart)= 0.00063505 RMS(Int)= 0.17584363 Iteration 37 RMS(Cart)= 0.00049554 RMS(Int)= 0.17601148 Iteration 38 RMS(Cart)= 0.00038720 RMS(Int)= 0.17614342 Iteration 39 RMS(Cart)= 0.00030285 RMS(Int)= 0.17624709 Iteration 40 RMS(Cart)= 0.00023706 RMS(Int)= 0.17632853 Iteration 41 RMS(Cart)= 0.00018567 RMS(Int)= 0.17639250 Iteration 42 RMS(Cart)= 0.00014549 RMS(Int)= 0.17644273 Iteration 43 RMS(Cart)= 0.00011404 RMS(Int)= 0.17648217 Iteration 44 RMS(Cart)= 0.00008941 RMS(Int)= 0.17651314 Iteration 45 RMS(Cart)= 0.00007012 RMS(Int)= 0.17653745 Iteration 46 RMS(Cart)= 0.00005500 RMS(Int)= 0.17655653 Iteration 47 RMS(Cart)= 0.00004315 RMS(Int)= 0.17657151 Iteration 48 RMS(Cart)= 0.00003385 RMS(Int)= 0.17658327 Iteration 49 RMS(Cart)= 0.00002656 RMS(Int)= 0.17659249 Iteration 50 RMS(Cart)= 0.00002084 RMS(Int)= 0.17659974 Iteration 51 RMS(Cart)= 0.00001635 RMS(Int)= 0.17660542 Iteration 52 RMS(Cart)= 0.00001283 RMS(Int)= 0.17660988 Iteration 53 RMS(Cart)= 0.00001007 RMS(Int)= 0.17661339 Iteration 54 RMS(Cart)= 0.00000790 RMS(Int)= 0.17661613 Iteration 55 RMS(Cart)= 0.00000620 RMS(Int)= 0.17661829 Iteration 56 RMS(Cart)= 0.00000487 RMS(Int)= 0.17661998 Iteration 57 RMS(Cart)= 0.00000382 RMS(Int)= 0.17662131 Iteration 58 RMS(Cart)= 0.00000300 RMS(Int)= 0.17662236 Iteration 59 RMS(Cart)= 0.00000235 RMS(Int)= 0.17662317 Iteration 60 RMS(Cart)= 0.00000185 RMS(Int)= 0.17662382 Iteration 61 RMS(Cart)= 0.00000145 RMS(Int)= 0.17662432 Iteration 62 RMS(Cart)= 0.00000114 RMS(Int)= 0.17662472 Iteration 63 RMS(Cart)= 0.00000089 RMS(Int)= 0.17662503 ITry= 6 IFail=0 DXMaxC= 4.23D+00 DCOld= 4.48D+00 DXMaxT= 2.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04507833 RMS(Int)= 0.37809829 Iteration 2 RMS(Cart)= 0.07150634 RMS(Int)= 0.32572307 Iteration 3 RMS(Cart)= 0.07624272 RMS(Int)= 0.27638997 Iteration 4 RMS(Cart)= 0.07522403 RMS(Int)= 0.23296216 Iteration 5 RMS(Cart)= 0.06790361 RMS(Int)= 0.19836733 Iteration 6 RMS(Cart)= 0.05398145 RMS(Int)= 0.17333812 Iteration 7 RMS(Cart)= 0.05001434 RMS(Int)= 0.15681559 Iteration 8 RMS(Cart)= 0.04356480 RMS(Int)= 0.14739708 Iteration 9 RMS(Cart)= 0.03637267 RMS(Int)= 0.14280037 Iteration 10 RMS(Cart)= 0.02997525 RMS(Int)= 0.14082831 Iteration 11 RMS(Cart)= 0.02309270 RMS(Int)= 0.14011038 Iteration 12 RMS(Cart)= 0.01752949 RMS(Int)= 0.13989344 Iteration 13 RMS(Cart)= 0.01479868 RMS(Int)= 0.13988020 Iteration 14 RMS(Cart)= 0.01377667 RMS(Int)= 0.14000496 Iteration 15 RMS(Cart)= 0.01317155 RMS(Int)= 0.14026386 Iteration 16 RMS(Cart)= 0.01256197 RMS(Int)= 0.14065123 Iteration 17 RMS(Cart)= 0.01191453 RMS(Int)= 0.14116307 Iteration 18 RMS(Cart)= 0.01125167 RMS(Int)= 0.14179158 Iteration 19 RMS(Cart)= 0.01057715 RMS(Int)= 0.14252373 Iteration 20 RMS(Cart)= 0.00990387 RMS(Int)= 0.14334487 Iteration 21 RMS(Cart)= 0.00924407 RMS(Int)= 0.14423991 Iteration 22 RMS(Cart)= 0.00860725 RMS(Int)= 0.14519411 Iteration 23 RMS(Cart)= 0.00800009 RMS(Int)= 0.14619357 Iteration 24 RMS(Cart)= 0.00742687 RMS(Int)= 0.14722553 Iteration 25 RMS(Cart)= 0.00669598 RMS(Int)= 0.14826248 Iteration 26 RMS(Cart)= 0.00501930 RMS(Int)= 0.14920049 Iteration 27 RMS(Cart)= 0.00368895 RMS(Int)= 0.15001715 Iteration 28 RMS(Cart)= 0.00293892 RMS(Int)= 0.15068661 Iteration 29 RMS(Cart)= 0.00228476 RMS(Int)= 0.15122586 Iteration 30 RMS(Cart)= 0.00177634 RMS(Int)= 0.15165735 Iteration 31 RMS(Cart)= 0.00138420 RMS(Int)= 0.15200123 Iteration 32 RMS(Cart)= 0.00108088 RMS(Int)= 0.15227448 Iteration 33 RMS(Cart)= 0.00084545 RMS(Int)= 0.15249115 Iteration 34 RMS(Cart)= 0.00066219 RMS(Int)= 0.15266266 Iteration 35 RMS(Cart)= 0.00051921 RMS(Int)= 0.15279827 Iteration 36 RMS(Cart)= 0.00040745 RMS(Int)= 0.15290538 Iteration 37 RMS(Cart)= 0.00031996 RMS(Int)= 0.15298992 Iteration 38 RMS(Cart)= 0.00025139 RMS(Int)= 0.15305662 Iteration 39 RMS(Cart)= 0.00019760 RMS(Int)= 0.15310920 Iteration 40 RMS(Cart)= 0.00015537 RMS(Int)= 0.15315066 Iteration 41 RMS(Cart)= 0.00012220 RMS(Int)= 0.15318332 Iteration 42 RMS(Cart)= 0.00009613 RMS(Int)= 0.15320906 Iteration 43 RMS(Cart)= 0.00007563 RMS(Int)= 0.15322933 Iteration 44 RMS(Cart)= 0.00005951 RMS(Int)= 0.15324530 Iteration 45 RMS(Cart)= 0.00004683 RMS(Int)= 0.15325787 Iteration 46 RMS(Cart)= 0.00003686 RMS(Int)= 0.15326778 Iteration 47 RMS(Cart)= 0.00002901 RMS(Int)= 0.15327557 Iteration 48 RMS(Cart)= 0.00002284 RMS(Int)= 0.15328172 Iteration 49 RMS(Cart)= 0.00001798 RMS(Int)= 0.15328655 Iteration 50 RMS(Cart)= 0.00001415 RMS(Int)= 0.15329036 Iteration 51 RMS(Cart)= 0.00001114 RMS(Int)= 0.15329335 Iteration 52 RMS(Cart)= 0.00000877 RMS(Int)= 0.15329571 Iteration 53 RMS(Cart)= 0.00000690 RMS(Int)= 0.15329757 Iteration 54 RMS(Cart)= 0.00000543 RMS(Int)= 0.15329903 Iteration 55 RMS(Cart)= 0.00000428 RMS(Int)= 0.15330018 Iteration 56 RMS(Cart)= 0.00000337 RMS(Int)= 0.15330109 Iteration 57 RMS(Cart)= 0.00000265 RMS(Int)= 0.15330181 Iteration 58 RMS(Cart)= 0.00000209 RMS(Int)= 0.15330237 Iteration 59 RMS(Cart)= 0.00000164 RMS(Int)= 0.15330281 Iteration 60 RMS(Cart)= 0.00000129 RMS(Int)= 0.15330316 Iteration 61 RMS(Cart)= 0.00000102 RMS(Int)= 0.15330343 Iteration 62 RMS(Cart)= 0.00000080 RMS(Int)= 0.15330365 ITry= 7 IFail=0 DXMaxC= 3.95D+00 DCOld= 4.23D+00 DXMaxT= 2.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04316876 RMS(Int)= 0.35116844 Iteration 2 RMS(Cart)= 0.07142735 RMS(Int)= 0.29900412 Iteration 3 RMS(Cart)= 0.07595108 RMS(Int)= 0.24997677 Iteration 4 RMS(Cart)= 0.07485963 RMS(Int)= 0.20699107 Iteration 5 RMS(Cart)= 0.06737116 RMS(Int)= 0.17302756 Iteration 6 RMS(Cart)= 0.05492027 RMS(Int)= 0.14900499 Iteration 7 RMS(Cart)= 0.05096667 RMS(Int)= 0.13410609 Iteration 8 RMS(Cart)= 0.04457485 RMS(Int)= 0.12668363 Iteration 9 RMS(Cart)= 0.03698665 RMS(Int)= 0.12400730 Iteration 10 RMS(Cart)= 0.02251581 RMS(Int)= 0.12345907 Iteration 11 RMS(Cart)= 0.01564152 RMS(Int)= 0.12333981 Iteration 12 RMS(Cart)= 0.01288836 RMS(Int)= 0.12331732 Iteration 13 RMS(Cart)= 0.01168078 RMS(Int)= 0.12336813 Iteration 14 RMS(Cart)= 0.01101994 RMS(Int)= 0.12350574 Iteration 15 RMS(Cart)= 0.01045682 RMS(Int)= 0.12373586 Iteration 16 RMS(Cart)= 0.00995164 RMS(Int)= 0.12405916 Iteration 17 RMS(Cart)= 0.00945590 RMS(Int)= 0.12446952 Iteration 18 RMS(Cart)= 0.00896027 RMS(Int)= 0.12495842 Iteration 19 RMS(Cart)= 0.00846641 RMS(Int)= 0.12551617 Iteration 20 RMS(Cart)= 0.00797885 RMS(Int)= 0.12613262 Iteration 21 RMS(Cart)= 0.00750236 RMS(Int)= 0.12679767 Iteration 22 RMS(Cart)= 0.00704109 RMS(Int)= 0.12750157 Iteration 23 RMS(Cart)= 0.00651242 RMS(Int)= 0.12822957 Iteration 24 RMS(Cart)= 0.00448553 RMS(Int)= 0.12885947 Iteration 25 RMS(Cart)= 0.00348933 RMS(Int)= 0.12939435 Iteration 26 RMS(Cart)= 0.00275631 RMS(Int)= 0.12984036 Iteration 27 RMS(Cart)= 0.00218034 RMS(Int)= 0.13020747 Iteration 28 RMS(Cart)= 0.00172536 RMS(Int)= 0.13050700 Iteration 29 RMS(Cart)= 0.00136595 RMS(Int)= 0.13074986 Iteration 30 RMS(Cart)= 0.00108201 RMS(Int)= 0.13094589 Iteration 31 RMS(Cart)= 0.00085759 RMS(Int)= 0.13110357 Iteration 32 RMS(Cart)= 0.00068009 RMS(Int)= 0.13123009 Iteration 33 RMS(Cart)= 0.00053959 RMS(Int)= 0.13133141 Iteration 34 RMS(Cart)= 0.00042830 RMS(Int)= 0.13141242 Iteration 35 RMS(Cart)= 0.00034008 RMS(Int)= 0.13147713 Iteration 36 RMS(Cart)= 0.00027011 RMS(Int)= 0.13152876 Iteration 37 RMS(Cart)= 0.00021459 RMS(Int)= 0.13156992 Iteration 38 RMS(Cart)= 0.00017052 RMS(Int)= 0.13160273 Iteration 39 RMS(Cart)= 0.00013551 RMS(Int)= 0.13162887 Iteration 40 RMS(Cart)= 0.00010771 RMS(Int)= 0.13164968 Iteration 41 RMS(Cart)= 0.00008562 RMS(Int)= 0.13166624 Iteration 42 RMS(Cart)= 0.00006807 RMS(Int)= 0.13167943 Iteration 43 RMS(Cart)= 0.00005412 RMS(Int)= 0.13168992 Iteration 44 RMS(Cart)= 0.00004303 RMS(Int)= 0.13169827 Iteration 45 RMS(Cart)= 0.00003421 RMS(Int)= 0.13170491 Iteration 46 RMS(Cart)= 0.00002720 RMS(Int)= 0.13171020 Iteration 47 RMS(Cart)= 0.00002163 RMS(Int)= 0.13171440 Iteration 48 RMS(Cart)= 0.00001720 RMS(Int)= 0.13171774 Iteration 49 RMS(Cart)= 0.00001368 RMS(Int)= 0.13172040 Iteration 50 RMS(Cart)= 0.00001087 RMS(Int)= 0.13172251 Iteration 51 RMS(Cart)= 0.00000865 RMS(Int)= 0.13172420 Iteration 52 RMS(Cart)= 0.00000688 RMS(Int)= 0.13172553 Iteration 53 RMS(Cart)= 0.00000547 RMS(Int)= 0.13172660 Iteration 54 RMS(Cart)= 0.00000435 RMS(Int)= 0.13172744 Iteration 55 RMS(Cart)= 0.00000346 RMS(Int)= 0.13172812 Iteration 56 RMS(Cart)= 0.00000275 RMS(Int)= 0.13172865 Iteration 57 RMS(Cart)= 0.00000219 RMS(Int)= 0.13172908 Iteration 58 RMS(Cart)= 0.00000174 RMS(Int)= 0.13172942 Iteration 59 RMS(Cart)= 0.00000138 RMS(Int)= 0.13172968 Iteration 60 RMS(Cart)= 0.00000110 RMS(Int)= 0.13172990 Iteration 61 RMS(Cart)= 0.00000087 RMS(Int)= 0.13173007 ITry= 8 IFail=0 DXMaxC= 3.61D+00 DCOld= 3.95D+00 DXMaxT= 2.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04223874 RMS(Int)= 0.32424158 Iteration 2 RMS(Cart)= 0.07137869 RMS(Int)= 0.27229044 Iteration 3 RMS(Cart)= 0.07567123 RMS(Int)= 0.22359002 Iteration 4 RMS(Cart)= 0.07450471 RMS(Int)= 0.18112078 Iteration 5 RMS(Cart)= 0.06684113 RMS(Int)= 0.14800958 Iteration 6 RMS(Cart)= 0.05585517 RMS(Int)= 0.12550651 Iteration 7 RMS(Cart)= 0.05191259 RMS(Int)= 0.11308286 Iteration 8 RMS(Cart)= 0.04512847 RMS(Int)= 0.10863323 Iteration 9 RMS(Cart)= 0.02608398 RMS(Int)= 0.10802309 Iteration 10 RMS(Cart)= 0.01880892 RMS(Int)= 0.10796020 Iteration 11 RMS(Cart)= 0.01529497 RMS(Int)= 0.10804100 Iteration 12 RMS(Cart)= 0.01284986 RMS(Int)= 0.10822681 Iteration 13 RMS(Cart)= 0.01087037 RMS(Int)= 0.10848423 Iteration 14 RMS(Cart)= 0.00925325 RMS(Int)= 0.10878179 Iteration 15 RMS(Cart)= 0.00815171 RMS(Int)= 0.10910003 Iteration 16 RMS(Cart)= 0.00749968 RMS(Int)= 0.10945292 Iteration 17 RMS(Cart)= 0.00701900 RMS(Int)= 0.10984580 Iteration 18 RMS(Cart)= 0.00586279 RMS(Int)= 0.11024006 Iteration 19 RMS(Cart)= 0.00439047 RMS(Int)= 0.11059079 Iteration 20 RMS(Cart)= 0.00352865 RMS(Int)= 0.11090261 Iteration 21 RMS(Cart)= 0.00285135 RMS(Int)= 0.11117354 Iteration 22 RMS(Cart)= 0.00230436 RMS(Int)= 0.11140493 Iteration 23 RMS(Cart)= 0.00186188 RMS(Int)= 0.11160012 Iteration 24 RMS(Cart)= 0.00150417 RMS(Int)= 0.11176324 Iteration 25 RMS(Cart)= 0.00121518 RMS(Int)= 0.11189861 Iteration 26 RMS(Cart)= 0.00098177 RMS(Int)= 0.11201036 Iteration 27 RMS(Cart)= 0.00079326 RMS(Int)= 0.11210220 Iteration 28 RMS(Cart)= 0.00064101 RMS(Int)= 0.11217745 Iteration 29 RMS(Cart)= 0.00051803 RMS(Int)= 0.11223893 Iteration 30 RMS(Cart)= 0.00041869 RMS(Int)= 0.11228906 Iteration 31 RMS(Cart)= 0.00033842 RMS(Int)= 0.11232988 Iteration 32 RMS(Cart)= 0.00027356 RMS(Int)= 0.11236306 Iteration 33 RMS(Cart)= 0.00022115 RMS(Int)= 0.11239001 Iteration 34 RMS(Cart)= 0.00017878 RMS(Int)= 0.11241188 Iteration 35 RMS(Cart)= 0.00014454 RMS(Int)= 0.11242961 Iteration 36 RMS(Cart)= 0.00011686 RMS(Int)= 0.11244399 Iteration 37 RMS(Cart)= 0.00009449 RMS(Int)= 0.11245563 Iteration 38 RMS(Cart)= 0.00007640 RMS(Int)= 0.11246506 Iteration 39 RMS(Cart)= 0.00006177 RMS(Int)= 0.11247269 Iteration 40 RMS(Cart)= 0.00004995 RMS(Int)= 0.11247887 Iteration 41 RMS(Cart)= 0.00004039 RMS(Int)= 0.11248387 Iteration 42 RMS(Cart)= 0.00003266 RMS(Int)= 0.11248792 Iteration 43 RMS(Cart)= 0.00002641 RMS(Int)= 0.11249119 Iteration 44 RMS(Cart)= 0.00002135 RMS(Int)= 0.11249384 Iteration 45 RMS(Cart)= 0.00001727 RMS(Int)= 0.11249598 Iteration 46 RMS(Cart)= 0.00001396 RMS(Int)= 0.11249771 Iteration 47 RMS(Cart)= 0.00001129 RMS(Int)= 0.11249912 Iteration 48 RMS(Cart)= 0.00000913 RMS(Int)= 0.11250025 Iteration 49 RMS(Cart)= 0.00000738 RMS(Int)= 0.11250117 Iteration 50 RMS(Cart)= 0.00000597 RMS(Int)= 0.11250191 Iteration 51 RMS(Cart)= 0.00000483 RMS(Int)= 0.11250251 Iteration 52 RMS(Cart)= 0.00000390 RMS(Int)= 0.11250299 Iteration 53 RMS(Cart)= 0.00000316 RMS(Int)= 0.11250338 Iteration 54 RMS(Cart)= 0.00000255 RMS(Int)= 0.11250370 Iteration 55 RMS(Cart)= 0.00000206 RMS(Int)= 0.11250396 Iteration 56 RMS(Cart)= 0.00000167 RMS(Int)= 0.11250416 Iteration 57 RMS(Cart)= 0.00000135 RMS(Int)= 0.11250433 Iteration 58 RMS(Cart)= 0.00000109 RMS(Int)= 0.11250447 Iteration 59 RMS(Cart)= 0.00000088 RMS(Int)= 0.11250458 ITry= 9 IFail=0 DXMaxC= 3.47D+00 DCOld= 3.61D+00 DXMaxT= 2.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.04235287 RMS(Int)= 0.29731862 Iteration 2 RMS(Cart)= 0.07136053 RMS(Int)= 0.24558552 Iteration 3 RMS(Cart)= 0.07540308 RMS(Int)= 0.19724370 Iteration 4 RMS(Cart)= 0.07415913 RMS(Int)= 0.15540718 Iteration 5 RMS(Cart)= 0.06631404 RMS(Int)= 0.12351615 Iteration 6 RMS(Cart)= 0.05678578 RMS(Int)= 0.10342155 Iteration 7 RMS(Cart)= 0.05285176 RMS(Int)= 0.09488381 Iteration 8 RMS(Cart)= 0.03377837 RMS(Int)= 0.09358413 Iteration 9 RMS(Cart)= 0.02454828 RMS(Int)= 0.09355890 Iteration 10 RMS(Cart)= 0.02022139 RMS(Int)= 0.09395085 Iteration 11 RMS(Cart)= 0.01685599 RMS(Int)= 0.09456474 Iteration 12 RMS(Cart)= 0.01106669 RMS(Int)= 0.09515661 Iteration 13 RMS(Cart)= 0.00760771 RMS(Int)= 0.09566360 Iteration 14 RMS(Cart)= 0.00487945 RMS(Int)= 0.09601235 Iteration 15 RMS(Cart)= 0.00312622 RMS(Int)= 0.09624569 Iteration 16 RMS(Cart)= 0.00180156 RMS(Int)= 0.09637434 Iteration 17 RMS(Cart)= 0.00105851 RMS(Int)= 0.09644802 Iteration 18 RMS(Cart)= 0.00063058 RMS(Int)= 0.09649180 Iteration 19 RMS(Cart)= 0.00037672 RMS(Int)= 0.09651801 Iteration 20 RMS(Cart)= 0.00022541 RMS(Int)= 0.09653374 Iteration 21 RMS(Cart)= 0.00013495 RMS(Int)= 0.09654318 Iteration 22 RMS(Cart)= 0.00008081 RMS(Int)= 0.09654884 Iteration 23 RMS(Cart)= 0.00004839 RMS(Int)= 0.09655224 Iteration 24 RMS(Cart)= 0.00002897 RMS(Int)= 0.09655427 Iteration 25 RMS(Cart)= 0.00001735 RMS(Int)= 0.09655549 Iteration 26 RMS(Cart)= 0.00001039 RMS(Int)= 0.09655622 Iteration 27 RMS(Cart)= 0.00000622 RMS(Int)= 0.09655666 Iteration 28 RMS(Cart)= 0.00000372 RMS(Int)= 0.09655692 Iteration 29 RMS(Cart)= 0.00000223 RMS(Int)= 0.09655707 Iteration 30 RMS(Cart)= 0.00000133 RMS(Int)= 0.09655717 Iteration 31 RMS(Cart)= 0.00000080 RMS(Int)= 0.09655722 ITry=10 IFail=0 DXMaxC= 3.34D+00 DCOld= 3.47D+00 DXMaxT= 2.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94245 -0.00099 0.02219 -0.00341 0.02864 2.97108 R2 2.93872 0.00012 -0.00243 0.00240 -0.04755 2.89118 R3 2.09086 -0.00037 0.01037 -0.00056 0.01032 2.10117 R4 2.72610 0.00114 -0.02321 0.00726 -0.03060 2.69550 R5 2.86373 -0.00060 -0.00037 -0.00628 -0.02298 2.84075 R6 2.09185 -0.00020 -0.00649 -0.00563 -0.00706 2.08480 R7 2.93552 -0.00073 -0.00483 -0.00645 0.00441 2.93994 R8 2.94309 -0.00103 0.02497 -0.00149 0.03217 2.97526 R9 2.86335 -0.00059 -0.00257 -0.00514 -0.02347 2.83988 R10 2.09196 -0.00021 -0.00584 -0.00469 -0.00631 2.08565 R11 2.93620 -0.00085 -0.00154 -0.00906 0.00720 2.94341 R12 2.09059 -0.00037 0.00578 -0.00318 0.00546 2.09606 R13 2.72553 0.00073 -0.01551 0.00296 -0.02076 2.70478 R14 2.03739 -0.00019 -0.00219 0.00048 -0.00215 2.03525 R15 2.54013 -0.00344 0.01996 -0.00288 -0.03054 2.50958 R16 2.03751 -0.00025 -0.00124 -0.00007 -0.00125 2.03627 R17 2.08735 -0.00014 -0.00325 -0.00237 -0.00349 2.08386 R18 2.08431 -0.00001 0.00123 0.00266 0.00150 2.08581 R19 2.92297 -0.00091 -0.00572 0.00331 0.02396 2.94694 R20 2.08738 -0.00018 -0.00321 -0.00368 -0.00358 2.08380 R21 2.08445 -0.00002 0.00176 0.00283 0.00204 2.08649 R22 2.08192 -0.00063 0.01871 -0.00110 0.01860 2.10053 R23 2.07779 -0.00027 -0.00459 -0.01117 -0.00571 2.07208 R24 2.71616 0.00070 -0.00437 0.01228 0.04031 2.75646 R25 2.71640 0.00047 -0.00345 0.00540 0.03654 2.75294 A1 1.91739 -0.00044 0.00769 -0.00295 0.00764 1.92503 A2 1.95607 0.00020 -0.01412 -0.01016 -0.07440 1.88167 A3 1.92168 0.00091 0.07124 0.10693 0.16029 2.08198 A4 2.00017 0.00001 0.05114 0.01407 0.13431 2.13448 A5 1.84074 -0.00039 -0.02139 -0.04339 -0.16576 1.67498 A6 1.82096 -0.00024 -0.09634 -0.06208 -0.05245 1.76851 A7 1.88644 0.00063 -0.00775 0.03256 0.02593 1.91238 A8 1.93291 -0.00048 0.00617 -0.00957 0.00536 1.93827 A9 1.85202 0.00035 -0.01203 -0.00834 -0.04442 1.80760 A10 1.95910 0.00018 0.00122 -0.00029 -0.02447 1.93462 A11 1.88167 -0.00071 0.01195 -0.01867 0.01509 1.89676 A12 1.94719 0.00007 -0.00038 0.00459 0.02246 1.96965 A13 1.88838 0.00055 0.00118 0.03070 0.03465 1.92303 A14 1.93243 -0.00047 0.00180 -0.01412 0.00075 1.93319 A15 1.85225 0.00033 -0.01005 -0.01132 -0.04292 1.80933 A16 1.95841 0.00025 -0.00197 0.00069 -0.02785 1.93056 A17 1.88067 -0.00063 0.00702 -0.01347 0.01099 1.89166 A18 1.94729 -0.00001 0.00171 0.00767 0.02498 1.97227 A19 1.91450 -0.00024 -0.00701 -0.00243 -0.00676 1.90774 A20 1.99778 0.00005 0.03853 0.01569 0.12296 2.12073 A21 1.83853 -0.00008 -0.02767 -0.03635 -0.16502 1.67351 A22 1.95126 0.00028 -0.03508 -0.01093 -0.09233 1.85893 A23 1.92784 0.00064 0.10070 0.10808 0.18318 2.11102 A24 1.82830 -0.00063 -0.06541 -0.07149 -0.02358 1.80472 A25 2.07759 -0.00014 -0.00243 -0.00253 -0.00622 2.07137 A26 2.00162 0.00027 0.00149 -0.00095 0.00759 2.00921 A27 2.20398 -0.00013 0.00103 0.00351 -0.00164 2.20233 A28 2.00091 0.00029 -0.00280 -0.00152 0.00215 2.00306 A29 2.07776 -0.00012 0.00060 -0.00011 -0.00417 2.07359 A30 2.20445 -0.00017 0.00190 0.00221 -0.00086 2.20359 A31 1.90923 -0.00009 0.01693 0.00173 0.02160 1.93082 A32 1.92696 -0.00010 0.00674 -0.00245 0.01027 1.93722 A33 1.92018 -0.00022 0.00759 -0.00283 -0.00665 1.91353 A34 1.85169 0.00002 -0.00448 0.00237 -0.00674 1.84495 A35 1.92471 0.00014 -0.00273 0.00295 -0.00697 1.91774 A36 1.92999 0.00026 -0.02399 -0.00153 -0.01132 1.91867 A37 1.91911 -0.00014 0.00086 -0.00159 -0.01230 1.90681 A38 1.90975 -0.00009 0.02022 -0.00066 0.02421 1.93396 A39 1.92632 -0.00009 0.00345 -0.00037 0.00690 1.93322 A40 1.92572 0.00003 0.00235 -0.00081 -0.00249 1.92323 A41 1.92990 0.00027 -0.02394 0.00112 -0.01133 1.91857 A42 1.85204 0.00003 -0.00244 0.00242 -0.00445 1.84758 A43 2.01726 0.00021 0.01121 0.02321 0.01640 2.03366 A44 1.89928 0.00085 0.04869 0.07862 0.08345 1.98273 A45 1.90589 0.00022 0.11607 0.08584 0.13714 2.04303 A46 1.88075 -0.00034 -0.03579 -0.03127 0.10768 1.98843 A47 1.87639 -0.00007 -0.06458 -0.03620 0.08322 1.95961 A48 1.87979 -0.00099 -0.08499 -0.13646 -0.52692 1.35287 A49 1.91062 0.00059 -0.04079 -0.08620 -0.63851 1.27211 A50 1.91210 0.00062 -0.04111 -0.09027 -0.65005 1.26204 D1 -0.94469 0.00047 0.00630 0.00949 0.03622 -0.90847 D2 -3.09740 0.00014 0.00600 -0.00579 0.04585 -3.05155 D3 1.06981 0.00012 0.01039 -0.00075 0.04301 1.11282 D4 3.09371 0.00066 -0.05698 0.00107 -0.08954 3.00417 D5 0.94100 0.00033 -0.05728 -0.01420 -0.07991 0.86110 D6 -1.17497 0.00030 -0.05289 -0.00917 -0.08275 -1.25772 D7 1.07519 0.00027 0.02558 0.01695 -0.07170 1.00348 D8 -1.07752 -0.00006 0.02529 0.00168 -0.06207 -1.13959 D9 3.08969 -0.00008 0.02968 0.00671 -0.06491 3.02478 D10 -0.00295 0.00007 -0.01283 0.01477 -0.01127 -0.01421 D11 -2.21246 -0.00014 0.01008 0.01925 0.02348 -2.18898 D12 2.07206 0.00065 0.08680 0.12055 0.10813 2.18019 D13 2.21740 -0.00002 0.01504 0.00971 0.00741 2.22481 D14 0.00789 -0.00023 0.03795 0.01419 0.04215 0.05004 D15 -1.99078 0.00056 0.11467 0.11549 0.12681 -1.86397 D16 -2.07341 -0.00055 -0.08878 -0.08552 -0.10975 -2.18315 D17 2.00026 -0.00077 -0.06588 -0.08104 -0.07500 1.92526 D18 0.00159 0.00002 0.01084 0.02026 0.00966 0.01125 D19 -1.90294 0.00079 0.85224 0.70891 0.73915 -1.16378 D20 0.16466 0.00051 0.88568 0.73573 0.71870 0.88336 D21 2.27824 0.00023 0.88709 0.70191 0.78101 3.05925 D22 -2.14084 0.00013 -0.01706 -0.12084 -0.04256 -2.18340 D23 1.00048 -0.00023 0.01256 -0.03128 -0.01871 0.98176 D24 -0.00408 0.00008 -0.01387 -0.11054 -0.03408 -0.03816 D25 3.13724 -0.00029 0.01575 -0.02098 -0.01023 3.12701 D26 2.14736 -0.00022 -0.00521 -0.11800 -0.01141 2.13595 D27 -0.99451 -0.00059 0.02441 -0.02844 0.01244 -0.98207 D28 -1.06788 -0.00035 0.00568 -0.01415 -0.01902 -1.08690 D29 3.09761 -0.00025 -0.01064 -0.01172 -0.02350 3.07411 D30 1.06583 -0.00017 -0.02155 -0.01405 -0.03684 1.02899 D31 0.94986 0.00021 -0.00351 0.01040 -0.00443 0.94543 D32 -1.16784 0.00031 -0.01984 0.01283 -0.00891 -1.17674 D33 3.08357 0.00039 -0.03075 0.01050 -0.02224 3.06133 D34 3.10854 -0.00002 0.00599 0.00015 -0.00985 3.09870 D35 0.99084 0.00008 -0.01034 0.00258 -0.01432 0.97652 D36 -1.04094 0.00016 -0.02124 0.00025 -0.02766 -1.06860 D37 0.94850 -0.00058 0.01185 -0.02667 -0.01983 0.92867 D38 -3.09912 -0.00050 0.03034 -0.01623 0.06509 -3.03403 D39 -1.07057 -0.00071 -0.00822 -0.04347 0.08496 -0.98561 D40 3.10134 -0.00020 0.01133 -0.01433 -0.03085 3.07049 D41 -0.94628 -0.00012 0.02982 -0.00389 0.05407 -0.89221 D42 1.08228 -0.00033 -0.00873 -0.03113 0.07393 1.15621 D43 -1.06588 -0.00028 0.00821 -0.02005 -0.02649 -1.09237 D44 1.16968 -0.00020 0.02670 -0.00961 0.05843 1.22812 D45 -3.08495 -0.00041 -0.01185 -0.03685 0.07830 -3.00665 D46 -0.99495 0.00017 0.00762 0.00790 0.03721 -0.95773 D47 2.15870 -0.00029 0.09302 -0.04129 0.10250 2.26120 D48 -3.13200 0.00022 0.00581 0.00398 0.03091 -3.10109 D49 0.02165 -0.00024 0.09122 -0.04522 0.09619 0.11785 D50 1.00077 0.00050 0.00005 0.00326 0.01014 1.01090 D51 -2.12877 0.00005 0.08545 -0.04594 0.07542 -2.05335 D52 -3.09370 0.00024 0.02521 0.00886 0.03774 -3.05597 D53 -1.06228 0.00016 0.03361 0.01135 0.04871 -1.01357 D54 1.07269 0.00027 0.01302 0.00589 0.03680 1.10949 D55 1.16987 -0.00025 0.02547 -0.01452 0.01423 1.18410 D56 -3.08189 -0.00033 0.03387 -0.01204 0.02520 -3.05669 D57 -0.94692 -0.00023 0.01328 -0.01749 0.01329 -0.93363 D58 -0.98732 -0.00013 0.02203 -0.01110 0.02527 -0.96205 D59 1.04410 -0.00022 0.03043 -0.00861 0.03624 1.08034 D60 -3.10412 -0.00011 0.00984 -0.01406 0.02434 -3.07978 D61 -0.16736 -0.00057 -0.90399 -0.76975 -0.73541 -0.90277 D62 1.89871 -0.00058 -0.87649 -0.73794 -0.76463 1.13408 D63 -2.28070 -0.00028 -0.90289 -0.73619 -0.79291 -3.07361 D64 -0.00544 0.00012 -0.02193 0.02014 -0.02003 -0.02547 D65 3.12307 0.00062 -0.11457 0.07349 -0.09101 3.03206 D66 3.13585 -0.00028 0.01018 0.11727 0.00589 -3.14144 D67 -0.01882 0.00022 -0.08247 0.17062 -0.06509 -0.08390 D68 -0.00307 0.00003 -0.01130 0.00810 -0.01028 -0.01336 D69 2.10504 -0.00015 0.01592 0.00572 0.01026 2.11530 D70 -2.13466 0.00006 -0.00025 0.00889 -0.00346 -2.13812 D71 -2.11058 0.00019 -0.03550 0.00587 -0.02837 -2.13895 D72 -0.00247 0.00001 -0.00828 0.00350 -0.00782 -0.01029 D73 2.04102 0.00022 -0.02445 0.00666 -0.02154 2.01948 D74 2.13010 -0.00008 -0.01370 0.00209 -0.00930 2.12080 D75 -2.04497 -0.00026 0.01352 -0.00028 0.01125 -2.03373 D76 -0.00148 -0.00004 -0.00265 0.00288 -0.00247 -0.00396 D77 1.79127 -0.00055 -1.35218 -1.16102 -1.47884 0.31244 D78 -2.29235 0.00003 -1.33023 -1.10214 -1.29371 2.69713 D79 -0.27279 -0.00073 -1.46986 -1.22976 -1.40986 -1.68265 D80 -1.78564 0.00017 1.40434 1.18074 1.54504 -0.24060 D81 2.29659 -0.00019 1.35797 1.12057 1.32552 -2.66108 D82 0.27416 0.00075 1.47880 1.24437 1.41079 1.68495 Item Value Threshold Converged? Maximum Force 0.003436 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 3.339563 0.001800 NO RMS Displacement 0.503650 0.001200 NO Predicted change in Energy=-5.564948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.083305 2.229288 -1.790656 2 6 0 0.513833 3.043551 -0.572221 3 6 0 -0.945074 0.938522 -0.995712 4 6 0 0.220224 0.993576 -2.053027 5 1 0 2.187310 2.168785 -1.673104 6 1 0 0.660515 -0.023803 -2.090098 7 6 0 -0.948768 3.315695 -0.787906 8 1 0 -1.296528 4.334194 -0.747115 9 6 0 -1.699252 2.238348 -0.987201 10 1 0 -2.773719 2.215762 -1.065400 11 1 0 -1.625676 0.095779 -1.207075 12 1 0 1.071361 3.984727 -0.429184 13 6 0 -0.200922 0.793424 0.364897 14 1 0 -0.920898 0.655653 1.188713 15 1 0 0.437598 -0.106868 0.372372 16 6 0 0.666717 2.062713 0.625667 17 1 0 0.361073 2.545532 1.568756 18 1 0 1.723625 1.774341 0.763051 19 6 0 -0.381476 2.473187 -2.646645 20 1 0 -0.459872 2.346403 -1.545134 21 1 0 -1.157685 3.081543 -3.125925 22 8 0 0.970787 2.770713 -3.105497 23 8 0 -0.046421 1.289986 -3.427683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572230 0.000000 3 C 2.532258 2.595939 0.000000 4 C 1.529945 2.545857 1.574440 0.000000 5 H 1.111894 2.185792 3.432817 2.322690 0.000000 6 H 2.311890 3.425512 2.168332 1.109185 2.704151 7 C 2.512988 1.503258 2.386242 2.891247 3.454557 8 H 3.344131 2.230192 3.422851 3.894313 4.205185 9 C 2.896246 2.391298 1.502799 2.523852 3.947235 10 H 3.924641 3.425851 2.231623 3.381248 4.998332 11 H 3.497286 3.697283 1.103680 2.220140 4.365020 12 H 2.221557 1.103227 3.696800 3.508317 2.467858 13 C 2.890908 2.540106 1.557585 2.462474 3.427640 14 H 3.920433 3.295663 2.202796 3.453292 4.487819 15 H 3.248578 3.289865 2.208229 2.672226 3.524778 16 C 2.457622 1.555748 2.547654 2.918528 2.758224 17 H 3.450692 2.203438 3.296209 3.942806 3.739884 18 H 2.671779 2.203961 3.303603 3.286351 2.511063 19 C 1.713997 2.330263 2.323449 1.704017 2.763893 20 H 1.566969 1.542944 1.587266 1.597068 2.656219 21 H 2.744324 3.052347 3.029117 2.722012 3.759363 22 O 1.426397 2.588578 3.388014 2.197557 1.973322 23 O 2.199642 3.397431 2.616407 1.431307 2.973280 6 7 8 9 10 6 H 0.000000 7 C 3.929090 0.000000 8 H 4.962435 1.077005 0.000000 9 C 3.449958 1.328013 2.147649 0.000000 10 H 4.226064 2.148790 2.602144 1.077546 0.000000 11 H 2.453712 3.316891 4.275986 2.155078 2.415036 12 H 4.358411 2.158057 2.414562 3.322276 4.280029 13 C 2.727074 2.872295 3.869622 2.482129 3.269262 14 H 3.703124 3.314155 4.173750 2.800957 3.308762 15 H 2.473935 3.870684 4.897293 3.451754 4.215964 16 C 3.424758 2.485548 3.301286 2.868798 3.836630 17 H 4.480889 2.804049 3.363065 3.297304 4.107852 18 H 3.536097 3.452959 4.237307 3.872308 4.874852 19 C 2.762327 2.118147 2.812273 2.132002 2.879136 20 H 2.677710 1.323609 2.299595 1.363461 2.366664 21 H 3.744591 2.358984 2.692053 2.361866 2.758061 22 O 2.989419 3.058255 3.625901 3.449594 4.300150 23 O 2.003730 3.447629 4.244457 3.096319 3.724996 11 12 13 14 15 11 H 0.000000 12 H 4.796149 0.000000 13 C 2.233322 3.526143 0.000000 14 H 2.559291 4.203501 1.102733 0.000000 15 H 2.606304 4.217262 1.103762 1.758796 0.000000 16 C 3.533106 2.229481 1.559453 2.194848 2.196300 17 H 4.201630 2.562724 2.198863 2.315065 2.910742 18 H 4.232822 2.594740 2.196498 2.902784 2.312021 19 C 3.045072 3.051659 3.453054 4.278361 4.054877 20 H 2.557087 2.504821 2.475281 3.247322 3.240498 21 H 3.579914 3.613420 4.282139 4.955512 4.994895 22 O 4.183408 2.940510 4.162476 5.147057 4.545365 23 O 2.975110 4.183547 3.828068 4.741118 4.077487 16 17 18 19 20 16 C 0.000000 17 H 1.102702 0.000000 18 H 1.104122 1.760808 0.000000 19 C 3.460523 4.280913 4.067660 0.000000 20 H 2.462125 3.226440 3.228410 1.111551 0.000000 21 H 4.294287 4.963261 5.013467 1.096498 1.877837 22 O 3.809896 4.719227 4.065118 1.458658 2.159064 23 O 4.187519 5.167867 4.574922 1.456793 2.197942 21 22 23 21 H 0.000000 22 O 2.151145 0.000000 23 O 2.129704 1.825121 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.591560 0.763591 -0.763502 2 6 0 0.613975 1.296390 0.093654 3 6 0 0.612294 -1.299497 0.077175 4 6 0 -0.605125 -0.766290 -0.766890 5 1 0 -0.632248 1.360142 -1.700934 6 1 0 -0.609203 -1.343879 -1.713814 7 6 0 0.590532 0.651292 1.451256 8 1 0 0.584571 1.282879 2.323611 9 6 0 0.607409 -0.676599 1.444793 10 1 0 0.690434 -1.317059 2.307360 11 1 0 0.584630 -2.400324 0.151498 12 1 0 0.583057 2.395735 0.180795 13 6 0 1.856378 -0.772855 -0.698050 14 1 0 2.786379 -1.158270 -0.247968 15 1 0 1.855859 -1.136222 -1.740285 16 6 0 1.864493 0.786456 -0.678697 17 1 0 2.791815 1.156487 -0.210616 18 1 0 1.871998 1.175569 -1.711955 19 6 0 -1.242386 -0.009857 0.620690 20 1 0 -0.134294 0.022772 0.539374 21 1 0 -1.658281 -0.037129 1.634887 22 8 0 -1.921211 0.922643 -0.272240 23 8 0 -1.947636 -0.902205 -0.289576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1135289 1.3170569 1.2468356 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 403.7383412549 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998353 -0.003722 -0.057240 0.000643 Ang= -6.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = 0.488924263396 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0129 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 0.209053910 0.002551310 0.047978123 2 6 0.067654487 0.034387484 0.065462151 3 6 -0.020262833 -0.082604617 0.036152179 4 6 0.062368606 -0.197556073 0.011827700 5 1 0.000798884 -0.011650361 0.006878204 6 1 0.009037290 0.000614632 0.005399112 7 6 -0.048715118 0.125792663 0.114641852 8 1 -0.002013905 0.005532399 0.001198942 9 6 -0.146146964 -0.031065152 0.085784933 10 1 -0.004806036 0.000109803 -0.002848309 11 1 0.000575071 -0.004172502 0.001086366 12 1 0.003747972 0.000933059 0.001602323 13 6 0.000930566 0.004245561 0.004259386 14 1 -0.001466196 0.000172724 -0.001003021 15 1 -0.000887417 -0.000329355 -0.001603270 16 6 -0.004115552 -0.004000793 0.001958170 17 1 -0.000637107 0.001210702 -0.000858245 18 1 0.000140101 0.001272904 -0.000874388 19 6 -0.076047837 0.118155027 -0.324618571 20 1 0.008849112 0.004322152 -0.086609651 21 1 0.004329830 0.000482147 -0.012016993 22 8 0.048685147 0.135313574 0.044747139 23 8 -0.111072011 -0.103717288 0.001455870 ------------------------------------------------------------------- Cartesian Forces: Max 0.324618571 RMS 0.070999524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.276373418 RMS 0.068996253 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 6.02D-01 DEPred=-5.56D-02 R=-1.08D+01 Trust test=-1.08D+01 RLast= 4.11D+00 DXMaxT set to 1.21D+00 ITU= -1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98944. Iteration 1 RMS(Cart)= 0.09515826 RMS(Int)= 0.26369085 Iteration 2 RMS(Cart)= 0.10221188 RMS(Int)= 0.20830373 Iteration 3 RMS(Cart)= 0.10480020 RMS(Int)= 0.15470954 Iteration 4 RMS(Cart)= 0.10052809 RMS(Int)= 0.10061096 Iteration 5 RMS(Cart)= 0.08414443 RMS(Int)= 0.04899268 Iteration 6 RMS(Cart)= 0.05968236 RMS(Int)= 0.00978934 Iteration 7 RMS(Cart)= 0.01278670 RMS(Int)= 0.00086360 Iteration 8 RMS(Cart)= 0.00032810 RMS(Int)= 0.00080442 Iteration 9 RMS(Cart)= 0.00000030 RMS(Int)= 0.00080442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97108 0.17189 -0.02833 0.00000 -0.02830 2.94279 R2 2.89118 0.25155 0.04705 0.00000 0.04721 2.93839 R3 2.10117 0.00215 -0.01021 0.00000 -0.01021 2.09097 R4 2.69550 0.22159 0.03028 0.00000 0.03028 2.72578 R5 2.84075 0.11340 0.02274 0.00000 0.02287 2.86362 R6 2.08480 0.00290 0.00698 0.00000 0.00698 2.09178 R7 2.93994 0.00026 -0.00437 0.00000 -0.00452 2.93542 R8 2.97526 0.16895 -0.03183 0.00000 -0.03179 2.94347 R9 2.83988 0.11046 0.02322 0.00000 0.02335 2.86323 R10 2.08565 0.00262 0.00624 0.00000 0.00624 2.09190 R11 2.94341 0.00005 -0.00713 0.00000 -0.00727 2.93614 R12 2.09606 0.00284 -0.00541 0.00000 -0.00541 2.09065 R13 2.70478 0.21610 0.02054 0.00000 0.02056 2.72534 R14 2.03525 0.00593 0.00212 0.00000 0.00212 2.03737 R15 2.50958 0.13969 0.03022 0.00000 0.03053 2.54011 R16 2.03627 0.00500 0.00123 0.00000 0.00123 2.03750 R17 2.08386 0.00019 0.00345 0.00000 0.00345 2.08732 R18 2.08581 -0.00026 -0.00148 0.00000 -0.00148 2.08432 R19 2.94694 -0.00112 -0.02371 0.00000 -0.02414 2.92280 R20 2.08380 -0.00003 0.00354 0.00000 0.00354 2.08734 R21 2.08649 -0.00031 -0.00202 0.00000 -0.00202 2.08447 R22 2.10053 -0.08694 -0.01841 0.00000 -0.01841 2.08212 R23 2.07208 0.00246 0.00565 0.00000 0.00565 2.07773 R24 2.75646 -0.02141 -0.03988 0.00000 -0.03993 2.71653 R25 2.75294 -0.02954 -0.03616 0.00000 -0.03619 2.71675 A1 1.92503 -0.03477 -0.00756 0.00000 -0.00760 1.91743 A2 1.88167 -0.02850 0.07362 0.00000 0.07403 1.95569 A3 2.08198 0.10663 -0.15860 0.00000 -0.15961 1.92237 A4 2.13448 0.02716 -0.13289 0.00000 -0.13343 2.00106 A5 1.67498 -0.00640 0.16401 0.00000 0.16560 1.84058 A6 1.76851 -0.04309 0.05189 0.00000 0.05136 1.81987 A7 1.91238 0.09969 -0.02566 0.00000 -0.02590 1.88647 A8 1.93827 -0.02287 -0.00530 0.00000 -0.00535 1.93292 A9 1.80760 -0.03135 0.04395 0.00000 0.04429 1.85190 A10 1.93462 -0.00391 0.02422 0.00000 0.02442 1.95904 A11 1.89676 -0.05444 -0.01493 0.00000 -0.01494 1.88182 A12 1.96965 0.01439 -0.02222 0.00000 -0.02247 1.94718 A13 1.92303 0.10101 -0.03428 0.00000 -0.03452 1.88851 A14 1.93319 -0.02458 -0.00074 0.00000 -0.00080 1.93239 A15 1.80933 -0.02992 0.04247 0.00000 0.04281 1.85214 A16 1.93056 -0.00375 0.02755 0.00000 0.02776 1.95832 A17 1.89166 -0.05482 -0.01087 0.00000 -0.01089 1.88078 A18 1.97227 0.01385 -0.02471 0.00000 -0.02497 1.94731 A19 1.90774 -0.03599 0.00669 0.00000 0.00664 1.91438 A20 2.12073 0.02544 -0.12166 0.00000 -0.12220 1.99854 A21 1.67351 -0.00361 0.16328 0.00000 0.16485 1.83836 A22 1.85893 -0.02701 0.09135 0.00000 0.09174 1.95067 A23 2.11102 0.10601 -0.18125 0.00000 -0.18223 1.92879 A24 1.80472 -0.04654 0.02333 0.00000 0.02280 1.82752 A25 2.07137 0.00720 0.00615 0.00000 0.00620 2.07757 A26 2.00921 -0.01456 -0.00751 0.00000 -0.00760 2.00161 A27 2.20233 0.00751 0.00163 0.00000 0.00167 2.20401 A28 2.00306 -0.01069 -0.00213 0.00000 -0.00222 2.00084 A29 2.07359 0.00523 0.00412 0.00000 0.00418 2.07777 A30 2.20359 0.00586 0.00085 0.00000 0.00091 2.20450 A31 1.93082 -0.00985 -0.02137 0.00000 -0.02140 1.90942 A32 1.93722 -0.01051 -0.01016 0.00000 -0.01018 1.92704 A33 1.91353 0.03074 0.00658 0.00000 0.00667 1.92020 A34 1.84495 0.00545 0.00667 0.00000 0.00669 1.85164 A35 1.91774 -0.01143 0.00690 0.00000 0.00695 1.92469 A36 1.91867 -0.00590 0.01120 0.00000 0.01109 1.92976 A37 1.90681 0.03058 0.01217 0.00000 0.01225 1.91906 A38 1.93396 -0.01017 -0.02396 0.00000 -0.02398 1.90998 A39 1.93322 -0.00978 -0.00682 0.00000 -0.00684 1.92637 A40 1.92323 -0.01142 0.00246 0.00000 0.00252 1.92575 A41 1.91857 -0.00598 0.01121 0.00000 0.01110 1.92968 A42 1.84758 0.00538 0.00441 0.00000 0.00442 1.85200 A43 2.03366 0.01353 -0.01622 0.00000 -0.01596 2.01770 A44 1.98273 -0.12797 -0.08257 0.00000 -0.08378 1.89895 A45 2.04303 -0.12710 -0.13569 0.00000 -0.13679 1.90624 A46 1.98843 0.06882 -0.10655 0.00000 -0.10722 1.88120 A47 1.95961 0.06814 -0.08234 0.00000 -0.08306 1.87655 A48 1.35287 0.14050 0.52136 0.00000 0.52571 1.87858 A49 1.27211 0.27637 0.63177 0.00000 0.63695 1.90906 A50 1.26204 0.27629 0.64319 0.00000 0.64843 1.91047 D1 -0.90847 0.03048 -0.03583 0.00000 -0.03615 -0.94462 D2 -3.05155 -0.01771 -0.04537 0.00000 -0.04574 -3.09729 D3 1.11282 -0.00424 -0.04256 0.00000 -0.04282 1.07001 D4 3.00417 0.04740 0.08860 0.00000 0.08869 3.09286 D5 0.86110 -0.00080 0.07906 0.00000 0.07910 0.94019 D6 -1.25772 0.01268 0.08187 0.00000 0.08202 -1.17569 D7 1.00348 0.06005 0.07095 0.00000 0.07200 1.07548 D8 -1.13959 0.01186 0.06142 0.00000 0.06240 -1.07719 D9 3.02478 0.02533 0.06423 0.00000 0.06533 3.09011 D10 -0.01421 0.00163 0.01115 0.00000 0.01115 -0.00307 D11 -2.18898 0.05464 -0.02323 0.00000 -0.02329 -2.21227 D12 2.18019 0.10545 -0.10699 0.00000 -0.10728 2.07291 D13 2.22481 -0.05377 -0.00733 0.00000 -0.00729 2.21752 D14 0.05004 -0.00076 -0.04171 0.00000 -0.04173 0.00831 D15 -1.86397 0.05005 -0.12547 0.00000 -0.12573 -1.98970 D16 -2.18315 -0.10254 0.10859 0.00000 0.10889 -2.07426 D17 1.92526 -0.04952 0.07421 0.00000 0.07445 1.99971 D18 0.01125 0.00129 -0.00955 0.00000 -0.00954 0.00171 D19 -1.16378 -0.04243 -0.73135 0.00000 -0.73078 -1.89456 D20 0.88336 -0.04570 -0.71112 0.00000 -0.71002 0.17334 D21 3.05925 -0.03055 -0.77277 0.00000 -0.77192 2.28733 D22 -2.18340 -0.01968 0.04211 0.00000 0.04229 -2.14112 D23 0.98176 -0.02623 0.01852 0.00000 0.01883 1.00059 D24 -0.03816 0.01698 0.03372 0.00000 0.03380 -0.00436 D25 3.12701 0.01043 0.01012 0.00000 0.01034 3.13735 D26 2.13595 -0.00531 0.01129 0.00000 0.01119 2.14714 D27 -0.98207 -0.01186 -0.01230 0.00000 -0.01227 -0.99434 D28 -1.08690 -0.04226 0.01882 0.00000 0.01899 -1.06791 D29 3.07411 -0.04166 0.02325 0.00000 0.02332 3.09743 D30 1.02899 -0.03591 0.03645 0.00000 0.03653 1.06552 D31 0.94543 0.03223 0.00438 0.00000 0.00444 0.94988 D32 -1.17674 0.03283 0.00881 0.00000 0.00877 -1.16797 D33 3.06133 0.03858 0.02201 0.00000 0.02198 3.08331 D34 3.09870 -0.00255 0.00974 0.00000 0.00989 3.10859 D35 0.97652 -0.00195 0.01417 0.00000 0.01422 0.99074 D36 -1.06860 0.00380 0.02737 0.00000 0.02743 -1.04117 D37 0.92867 -0.03159 0.01962 0.00000 0.01994 0.94861 D38 -3.03403 -0.04553 -0.06441 0.00000 -0.06453 -3.09856 D39 -0.98561 -0.06162 -0.08406 0.00000 -0.08512 -1.07073 D40 3.07049 0.01630 0.03053 0.00000 0.03091 3.10140 D41 -0.89221 0.00236 -0.05350 0.00000 -0.05356 -0.94577 D42 1.15621 -0.01373 -0.07315 0.00000 -0.07414 1.08206 D43 -1.09237 0.00228 0.02621 0.00000 0.02647 -1.06590 D44 1.22812 -0.01166 -0.05782 0.00000 -0.05800 1.17012 D45 -3.00665 -0.02776 -0.07747 0.00000 -0.07858 -3.08524 D46 -0.95773 0.02295 -0.03682 0.00000 -0.03714 -0.99487 D47 2.26120 0.01744 -0.10142 0.00000 -0.10159 2.15961 D48 -3.10109 -0.01251 -0.03058 0.00000 -0.03081 -3.13190 D49 0.11785 -0.01802 -0.09518 0.00000 -0.09527 0.02258 D50 1.01090 0.01005 -0.01003 0.00000 -0.01007 1.00083 D51 -2.05335 0.00453 -0.07463 0.00000 -0.07453 -2.12788 D52 -3.05597 0.04307 -0.03734 0.00000 -0.03740 -3.09337 D53 -1.01357 0.03718 -0.04820 0.00000 -0.04828 -1.06185 D54 1.10949 0.04350 -0.03641 0.00000 -0.03659 1.07290 D55 1.18410 -0.03323 -0.01408 0.00000 -0.01403 1.17006 D56 -3.05669 -0.03912 -0.02493 0.00000 -0.02491 -3.08160 D57 -0.93363 -0.03280 -0.01315 0.00000 -0.01322 -0.94685 D58 -0.96205 0.00182 -0.02500 0.00000 -0.02505 -0.98710 D59 1.08034 -0.00407 -0.03586 0.00000 -0.03592 1.04442 D60 -3.07978 0.00225 -0.02408 0.00000 -0.02423 -3.10401 D61 -0.90277 0.03992 0.72764 0.00000 0.72653 -0.17623 D62 1.13408 0.03694 0.75656 0.00000 0.75601 1.89009 D63 -3.07361 0.02745 0.78454 0.00000 0.78363 -2.28998 D64 -0.02547 0.00134 0.01982 0.00000 0.01981 -0.00566 D65 3.03206 0.00721 0.09005 0.00000 0.08989 3.12196 D66 -3.14144 -0.00574 -0.00583 0.00000 -0.00568 3.13606 D67 -0.08390 0.00014 0.06440 0.00000 0.06440 -0.01951 D68 -0.01336 0.00043 0.01018 0.00000 0.01017 -0.00318 D69 2.11530 0.00038 -0.01015 0.00000 -0.01010 2.10520 D70 -2.13812 -0.00330 0.00342 0.00000 0.00346 -2.13465 D71 -2.13895 0.00017 0.02807 0.00000 0.02801 -2.11094 D72 -0.01029 0.00012 0.00774 0.00000 0.00774 -0.00255 D73 2.01948 -0.00357 0.02131 0.00000 0.02130 2.04078 D74 2.12080 0.00360 0.00920 0.00000 0.00916 2.12996 D75 -2.03373 0.00354 -0.01113 0.00000 -0.01111 -2.04484 D76 -0.00396 -0.00014 0.00245 0.00000 0.00245 -0.00151 D77 0.31244 0.11883 1.46323 0.00000 1.46396 1.77639 D78 2.69713 0.07413 1.28006 0.00000 1.27946 -2.30660 D79 -1.68265 0.19851 1.39498 0.00000 1.39542 -0.28723 D80 -0.24060 -0.12429 -1.52873 0.00000 -1.52963 -1.77023 D81 -2.66108 -0.07830 -1.31152 0.00000 -1.31099 2.31112 D82 1.68495 -0.19714 -1.39590 0.00000 -1.39627 0.28869 Item Value Threshold Converged? Maximum Force 0.276373 0.000450 NO RMS Force 0.068996 0.000300 NO Maximum Displacement 3.318065 0.001800 NO RMS Displacement 0.499990 0.001200 NO Predicted change in Energy=-2.391794D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971419 2.302529 -1.673917 2 6 0 0.540131 2.988112 -0.343875 3 6 0 -0.924695 0.870569 -0.762885 4 6 0 0.097104 1.041643 -1.926000 5 1 0 2.062530 2.123113 -1.714041 6 1 0 0.671493 0.113648 -2.107262 7 6 0 -0.950235 3.253343 -0.413035 8 1 0 -1.308138 4.263225 -0.293010 9 6 0 -1.705415 2.161750 -0.624971 10 1 0 -2.781283 2.132419 -0.689475 11 1 0 -1.584154 0.000462 -0.945757 12 1 0 1.122945 3.913489 -0.172751 13 6 0 -0.081101 0.686515 0.528849 14 1 0 -0.755606 0.510002 1.385551 15 1 0 0.553417 -0.212144 0.449112 16 6 0 0.785404 1.943044 0.778885 17 1 0 0.538749 2.390835 1.758033 18 1 0 1.854017 1.673640 0.825957 19 6 0 -0.392832 2.667320 -3.552485 20 1 0 -1.295208 3.247363 -3.300979 21 1 0 -0.102812 2.675747 -4.612997 22 8 0 0.713811 3.178497 -2.790564 23 8 0 -0.589486 1.295932 -3.168510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557256 0.000000 3 C 2.544747 2.608692 0.000000 4 C 1.554930 2.547182 1.557619 0.000000 5 H 1.106491 2.223349 3.375956 2.253310 0.000000 6 H 2.251431 3.374809 2.219932 1.106325 2.475390 7 C 2.487293 1.515361 2.408455 2.877082 3.470848 8 H 3.308718 2.246018 3.446436 3.875558 4.238019 9 C 2.878463 2.409226 1.515154 2.489255 3.922369 10 H 3.883406 3.447237 2.246012 3.317213 4.950995 11 H 3.515776 3.714957 1.106984 2.207161 4.288847 12 H 2.207182 1.106922 3.714895 3.517631 2.542408 13 C 2.927709 2.538686 1.553738 2.486797 3.418995 14 H 3.944124 3.287990 2.185034 3.460654 4.489041 15 H 3.317462 3.297066 2.196820 2.724218 3.522794 16 C 2.485975 1.553357 2.540019 2.933034 2.806806 17 H 3.460243 2.185122 3.287537 3.948097 3.801168 18 H 2.724674 2.196051 3.300089 3.325573 2.587874 19 C 2.350164 3.356860 3.360515 2.351237 3.115259 20 H 2.945783 3.490006 3.496905 2.948609 3.880298 21 H 3.151421 4.328551 4.330996 3.151224 3.660335 22 O 1.442422 2.460223 3.481769 2.386198 2.022815 23 O 2.384003 3.481103 2.465833 1.442185 3.135745 6 7 8 9 10 6 H 0.000000 7 C 3.918940 0.000000 8 H 4.942615 1.078129 0.000000 9 C 3.470101 1.344169 2.164307 0.000000 10 H 4.243492 2.164632 2.620625 1.078199 0.000000 11 H 2.539655 3.356618 4.321275 2.188327 2.458463 12 H 4.287765 2.188973 2.459053 3.357486 4.322292 13 C 2.800653 2.868997 3.869616 2.479116 3.296352 14 H 3.793870 3.286139 4.148438 2.769947 3.322850 15 H 2.579753 3.874773 4.903576 3.448383 4.232444 16 C 3.418993 2.479919 3.303804 2.867547 3.861762 17 H 4.488174 2.770294 3.335208 3.281381 4.132757 18 H 3.526430 3.448824 4.237601 3.874662 4.898267 19 C 3.121330 3.241954 3.742843 3.247893 3.766649 20 H 3.887550 2.908481 3.174904 2.916820 3.204914 21 H 3.666417 4.323358 4.757645 4.328612 4.781573 22 O 3.140381 2.902980 3.391561 3.402385 4.210052 23 O 2.028327 3.399153 4.194019 2.909387 3.413108 11 12 13 14 15 11 H 0.000000 12 H 4.820550 0.000000 13 C 2.214565 3.515015 0.000000 14 H 2.526088 4.188196 1.104560 0.000000 15 H 2.561263 4.210928 1.102977 1.764073 0.000000 16 C 3.516081 2.214091 1.546679 2.190061 2.192579 17 H 4.187013 2.527387 2.190847 2.313359 2.913586 18 H 4.214204 2.559063 2.192573 2.911587 2.321584 19 C 3.914896 3.908084 4.547313 5.400910 5.019908 20 H 4.021557 4.009612 4.764407 5.454161 5.426673 21 H 4.774953 4.769724 5.513266 6.410864 5.864768 22 O 4.334035 2.749645 4.226152 5.169138 4.692299 23 O 2.758303 4.331120 3.781575 4.624365 4.082610 16 17 18 19 20 16 C 0.000000 17 H 1.104575 0.000000 18 H 1.103054 1.764388 0.000000 19 C 4.546822 5.398693 5.020606 0.000000 20 H 4.761878 5.448911 5.424557 1.101810 0.000000 21 H 5.513455 6.409586 5.866483 1.099486 1.862779 22 O 3.777888 4.619609 4.079692 1.437527 2.073987 23 O 4.229777 5.171320 4.697780 1.437643 2.079345 21 22 23 21 H 0.000000 22 O 2.059343 0.000000 23 O 2.056036 2.320663 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.423532 0.774606 -0.804315 2 6 0 0.728580 1.304356 0.099594 3 6 0 0.732179 -1.304334 0.100162 4 6 0 -0.423952 -0.780322 -0.802584 5 1 0 -0.407468 1.235007 -1.810345 6 1 0 -0.399761 -1.240371 -1.808429 7 6 0 0.581199 0.671770 1.468693 8 1 0 0.483781 1.309881 2.332224 9 6 0 0.587028 -0.672386 1.469565 10 1 0 0.512039 -1.310590 2.335351 11 1 0 0.722231 -2.410297 0.146629 12 1 0 0.714325 2.410246 0.145220 13 6 0 2.047946 -0.770885 -0.530943 14 1 0 2.911253 -1.153992 0.041754 15 1 0 2.166388 -1.156924 -1.557347 16 6 0 2.047134 0.775793 -0.528859 17 1 0 2.908248 1.159360 0.046854 18 1 0 2.166731 1.164659 -1.554143 19 6 0 -2.359431 0.000493 0.280268 20 1 0 -2.248418 0.005418 1.376460 21 1 0 -3.393766 -0.001663 -0.092577 22 8 0 -1.701340 1.160001 -0.257267 23 8 0 -1.703472 -1.160661 -0.256625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0304580 1.1697595 1.0579777 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8905859205 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Lowest energy guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000067 0.000003 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998338 0.003741 0.057503 -0.000643 Ang= 6.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113597259962 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9970 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 0.000655266 0.002310353 0.002545558 2 6 -0.000822554 -0.001418318 -0.001273781 3 6 0.000880051 0.001366238 -0.000644538 4 6 -0.001830447 -0.001075316 0.002684352 5 1 -0.000458202 -0.000453976 0.000046235 6 1 -0.000018257 0.000548567 -0.000590772 7 6 -0.001593416 -0.003174255 0.000850166 8 1 0.000062855 -0.000166876 -0.000046028 9 6 0.002277313 0.002178103 0.002554869 10 1 0.000287456 0.000156186 -0.000772730 11 1 0.000283461 0.000122802 -0.000438515 12 1 0.000036015 -0.000139621 -0.000534171 13 6 0.000022704 0.000394884 0.000142970 14 1 -0.000152218 0.000168034 -0.000246968 15 1 -0.000262627 -0.000166475 -0.000188963 16 6 -0.000371903 -0.000280960 -0.000146612 17 1 -0.000191467 0.000084313 -0.000285441 18 1 0.000068683 0.000331675 -0.000026435 19 6 -0.003403409 0.002503505 -0.000093951 20 1 0.000307482 -0.000674313 -0.000172941 21 1 0.000282470 -0.000084268 0.000444186 22 8 0.001924293 -0.001400177 -0.002268073 23 8 0.002016450 -0.001130106 -0.001538415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403409 RMS 0.001213833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003395857 RMS 0.000507168 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 1 0 0 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00420 0.00478 0.00693 0.01068 Eigenvalues --- 0.01175 0.02119 0.03034 0.03158 0.03718 Eigenvalues --- 0.04115 0.04486 0.04680 0.04907 0.05050 Eigenvalues --- 0.05057 0.05124 0.05622 0.06128 0.06761 Eigenvalues --- 0.07120 0.07714 0.07973 0.08121 0.08259 Eigenvalues --- 0.08703 0.09169 0.09221 0.09694 0.10676 Eigenvalues --- 0.11384 0.11693 0.12220 0.15958 0.16002 Eigenvalues --- 0.16528 0.18543 0.19866 0.24519 0.25608 Eigenvalues --- 0.25733 0.27169 0.27546 0.27577 0.28226 Eigenvalues --- 0.28809 0.29123 0.30015 0.30816 0.31156 Eigenvalues --- 0.31465 0.31508 0.31578 0.31579 0.31582 Eigenvalues --- 0.31582 0.31585 0.31651 0.31896 0.32427 Eigenvalues --- 0.33050 0.51921 0.70701 RFO step: Lambda=-2.97088113D-04 EMin= 2.33178047D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01492040 RMS(Int)= 0.00033129 Iteration 2 RMS(Cart)= 0.00037361 RMS(Int)= 0.00017561 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94279 -0.00100 0.00068 -0.00318 -0.00253 2.94026 R2 2.93839 0.00021 -0.00067 -0.00021 -0.00089 2.93750 R3 2.09097 -0.00038 0.00022 -0.00036 -0.00014 2.09083 R4 2.72578 0.00136 -0.00064 0.00168 0.00107 2.72686 R5 2.86362 -0.00056 -0.00022 -0.00177 -0.00200 2.86162 R6 2.09178 -0.00018 -0.00015 -0.00132 -0.00147 2.09031 R7 2.93542 -0.00072 -0.00021 -0.00203 -0.00221 2.93320 R8 2.94347 -0.00106 0.00076 -0.00319 -0.00245 2.94102 R9 2.86323 -0.00056 -0.00025 -0.00175 -0.00200 2.86123 R10 2.09190 -0.00019 -0.00013 -0.00130 -0.00144 2.09046 R11 2.93614 -0.00085 -0.00013 -0.00236 -0.00246 2.93368 R12 2.09065 -0.00037 0.00012 -0.00082 -0.00071 2.08994 R13 2.72534 0.00089 -0.00040 0.00251 0.00212 2.72745 R14 2.03737 -0.00018 -0.00005 -0.00013 -0.00017 2.03720 R15 2.54011 -0.00340 -0.00003 -0.00201 -0.00205 2.53806 R16 2.03750 -0.00024 -0.00003 -0.00022 -0.00025 2.03726 R17 2.08732 -0.00013 -0.00007 -0.00083 -0.00090 2.08641 R18 2.08432 0.00000 0.00003 -0.00008 -0.00005 2.08428 R19 2.92280 -0.00082 -0.00035 -0.00255 -0.00281 2.91999 R20 2.08734 -0.00018 -0.00008 -0.00097 -0.00105 2.08629 R21 2.08447 -0.00002 0.00004 -0.00012 -0.00008 2.08439 R22 2.08212 -0.00065 0.00039 -0.00025 0.00014 2.08226 R23 2.07773 -0.00035 -0.00012 -0.00178 -0.00190 2.07582 R24 2.71653 0.00069 0.00075 -0.00046 0.00025 2.71679 R25 2.71675 0.00044 0.00071 -0.00044 0.00021 2.71696 A1 1.91743 -0.00044 0.00008 -0.00072 -0.00063 1.91680 A2 1.95569 0.00019 -0.00075 0.00097 0.00019 1.95588 A3 1.92237 0.00099 0.00136 0.01349 0.01507 1.93744 A4 2.00106 0.00000 0.00177 -0.00304 -0.00123 1.99983 A5 1.84058 -0.00047 -0.00032 -0.00475 -0.00541 1.83517 A6 1.81987 -0.00022 -0.00217 -0.00547 -0.00760 1.81228 A7 1.88647 0.00066 0.00006 0.00781 0.00789 1.89437 A8 1.93292 -0.00049 0.00002 -0.00392 -0.00389 1.92903 A9 1.85190 0.00034 -0.00025 -0.00115 -0.00145 1.85045 A10 1.95904 0.00018 -0.00011 0.00081 0.00069 1.95973 A11 1.88182 -0.00074 0.00030 -0.00569 -0.00540 1.87643 A12 1.94718 0.00008 -0.00002 0.00219 0.00220 1.94939 A13 1.88851 0.00057 0.00026 0.00661 0.00689 1.89540 A14 1.93239 -0.00047 -0.00009 -0.00466 -0.00474 1.92765 A15 1.85214 0.00031 -0.00022 -0.00128 -0.00155 1.85059 A16 1.95832 0.00026 -0.00017 0.00100 0.00081 1.95914 A17 1.88078 -0.00065 0.00021 -0.00450 -0.00429 1.87649 A18 1.94731 0.00000 0.00003 0.00285 0.00292 1.95022 A19 1.91438 -0.00023 -0.00024 -0.00023 -0.00046 1.91392 A20 1.99854 0.00003 0.00152 -0.00224 -0.00068 1.99786 A21 1.83836 -0.00017 -0.00034 -0.00300 -0.00370 1.83466 A22 1.95067 0.00028 -0.00118 0.00230 0.00109 1.95176 A23 1.92879 0.00071 0.00191 0.01154 0.01369 1.94248 A24 1.82752 -0.00062 -0.00156 -0.00822 -0.00973 1.81779 A25 2.07757 -0.00014 -0.00004 -0.00097 -0.00102 2.07655 A26 2.00161 0.00028 -0.00002 -0.00031 -0.00032 2.00129 A27 2.20401 -0.00014 0.00006 0.00128 0.00132 2.20533 A28 2.00084 0.00030 -0.00014 -0.00025 -0.00040 2.00044 A29 2.07777 -0.00012 0.00003 -0.00050 -0.00053 2.07724 A30 2.20450 -0.00018 0.00009 0.00098 0.00101 2.20550 A31 1.90942 -0.00010 0.00039 -0.00071 -0.00032 1.90911 A32 1.92704 -0.00011 0.00017 -0.00011 0.00006 1.92710 A33 1.92020 -0.00023 0.00004 -0.00024 -0.00021 1.92000 A34 1.85164 0.00002 -0.00011 0.00139 0.00128 1.85292 A35 1.92469 0.00015 -0.00004 -0.00053 -0.00058 1.92411 A36 1.92976 0.00027 -0.00046 0.00025 -0.00020 1.92957 A37 1.91906 -0.00013 -0.00010 -0.00010 -0.00022 1.91884 A38 1.90998 -0.00010 0.00046 -0.00115 -0.00068 1.90930 A39 1.92637 -0.00011 0.00010 0.00033 0.00044 1.92681 A40 1.92575 0.00004 0.00006 -0.00116 -0.00111 1.92464 A41 1.92968 0.00028 -0.00045 0.00072 0.00029 1.92997 A42 1.85200 0.00003 -0.00006 0.00138 0.00131 1.85331 A43 2.01770 0.00019 0.00088 0.00445 0.00533 2.02302 A44 1.89895 0.00096 -0.00066 0.01177 0.01127 1.91022 A45 1.90624 0.00026 0.00070 0.01320 0.01408 1.92032 A46 1.88120 -0.00036 0.00091 -0.01032 -0.00925 1.87196 A47 1.87655 -0.00007 0.00033 -0.00919 -0.00874 1.86781 A48 1.87858 -0.00112 -0.00241 -0.01168 -0.01512 1.86346 A49 1.90906 0.00071 -0.00312 0.00198 -0.00231 1.90675 A50 1.91047 0.00078 -0.00325 0.00028 -0.00415 1.90632 D1 -0.94462 0.00050 0.00014 0.00311 0.00331 -0.94131 D2 -3.09729 0.00015 0.00022 -0.00061 -0.00033 -3.09762 D3 1.07001 0.00012 0.00039 -0.00033 0.00010 1.07010 D4 3.09286 0.00071 -0.00170 0.00699 0.00531 3.09817 D5 0.94019 0.00036 -0.00162 0.00326 0.00167 0.94187 D6 -1.17569 0.00033 -0.00145 0.00355 0.00210 -1.17359 D7 1.07548 0.00024 0.00058 0.00473 0.00513 1.08061 D8 -1.07719 -0.00011 0.00066 0.00101 0.00150 -1.07569 D9 3.09011 -0.00014 0.00084 0.00130 0.00192 3.09203 D10 -0.00307 0.00008 -0.00024 0.00233 0.00210 -0.00097 D11 -2.21227 -0.00013 0.00037 0.00117 0.00154 -2.21074 D12 2.07291 0.00070 0.00170 0.01414 0.01593 2.08883 D13 2.21752 -0.00004 0.00023 0.00060 0.00083 2.21835 D14 0.00831 -0.00025 0.00084 -0.00056 0.00028 0.00858 D15 -1.98970 0.00059 0.00217 0.01241 0.01466 -1.97504 D16 -2.07426 -0.00060 -0.00171 -0.01055 -0.01232 -2.08658 D17 1.99971 -0.00081 -0.00110 -0.01171 -0.01288 1.98684 D18 0.00171 0.00003 0.00023 0.00126 0.00151 0.00322 D19 -1.89456 0.00080 0.01675 0.02724 0.04404 -1.85052 D20 0.17334 0.00052 0.01736 0.03063 0.04796 0.22130 D21 2.28733 0.00019 0.01819 0.02236 0.04054 2.32788 D22 -2.14112 0.00012 -0.00055 -0.01276 -0.01335 -2.15447 D23 1.00059 -0.00026 0.00023 -0.00797 -0.00782 0.99278 D24 -0.00436 0.00008 -0.00056 -0.01176 -0.01232 -0.01668 D25 3.13735 -0.00030 0.00022 -0.00698 -0.00679 3.13056 D26 2.14714 -0.00022 -0.00044 -0.01245 -0.01286 2.13428 D27 -0.99434 -0.00061 0.00034 -0.00767 -0.00733 -1.00166 D28 -1.06791 -0.00035 -0.00006 -0.00273 -0.00281 -1.07071 D29 3.09743 -0.00025 -0.00036 -0.00049 -0.00086 3.09657 D30 1.06552 -0.00017 -0.00062 -0.00167 -0.00229 1.06323 D31 0.94988 0.00022 0.00003 0.00300 0.00301 0.95289 D32 -1.16797 0.00032 -0.00027 0.00524 0.00496 -1.16301 D33 3.08331 0.00041 -0.00053 0.00406 0.00352 3.08683 D34 3.10859 -0.00002 0.00009 0.00152 0.00159 3.11018 D35 0.99074 0.00008 -0.00021 0.00376 0.00354 0.99428 D36 -1.04117 0.00017 -0.00047 0.00258 0.00210 -1.03907 D37 0.94861 -0.00062 0.00022 -0.00531 -0.00515 0.94346 D38 -3.09856 -0.00054 0.00112 -0.00668 -0.00557 -3.10413 D39 -1.07073 -0.00069 -0.00033 -0.00820 -0.00833 -1.07906 D40 3.10140 -0.00021 0.00012 -0.00264 -0.00258 3.09882 D41 -0.94577 -0.00014 0.00103 -0.00401 -0.00301 -0.94877 D42 1.08206 -0.00029 -0.00042 -0.00553 -0.00577 1.07630 D43 -1.06590 -0.00030 -0.00003 -0.00262 -0.00269 -1.06858 D44 1.17012 -0.00022 0.00087 -0.00399 -0.00311 1.16701 D45 -3.08524 -0.00037 -0.00058 -0.00551 -0.00587 -3.09111 D46 -0.99487 0.00019 0.00015 0.00132 0.00153 -0.99334 D47 2.15961 -0.00028 0.00181 -0.01609 -0.01423 2.14538 D48 -3.13190 0.00023 0.00020 0.00197 0.00219 -3.12971 D49 0.02258 -0.00025 0.00185 -0.01544 -0.01357 0.00901 D50 1.00083 0.00052 0.00013 0.00086 0.00099 1.00182 D51 -2.12788 0.00004 0.00179 -0.01655 -0.01478 -2.14265 D52 -3.09337 0.00025 0.00067 -0.00129 -0.00062 -3.09399 D53 -1.06185 0.00015 0.00087 -0.00010 0.00078 -1.06107 D54 1.07290 0.00027 0.00043 -0.00002 0.00043 1.07333 D55 1.17006 -0.00025 0.00038 -0.00614 -0.00576 1.16431 D56 -3.08160 -0.00035 0.00058 -0.00494 -0.00436 -3.08596 D57 -0.94685 -0.00024 0.00015 -0.00487 -0.00471 -0.95155 D58 -0.98710 -0.00013 0.00044 -0.00615 -0.00571 -0.99281 D59 1.04442 -0.00023 0.00064 -0.00495 -0.00431 1.04011 D60 -3.10401 -0.00011 0.00020 -0.00488 -0.00466 -3.10867 D61 -0.17623 -0.00059 -0.01774 -0.03263 -0.05035 -0.22659 D62 1.89009 -0.00059 -0.01725 -0.02869 -0.04597 1.84412 D63 -2.28998 -0.00025 -0.01856 -0.02473 -0.04329 -2.33327 D64 -0.00566 0.00013 -0.00043 0.00529 0.00486 -0.00079 D65 3.12196 0.00064 -0.00222 0.02416 0.02197 -3.13926 D66 3.13606 -0.00029 0.00042 0.01048 0.01087 -3.13625 D67 -0.01951 0.00023 -0.00138 0.02935 0.02798 0.00847 D68 -0.00318 0.00003 -0.00022 0.00218 0.00195 -0.00123 D69 2.10520 -0.00016 0.00033 -0.00007 0.00025 2.10545 D70 -2.13465 0.00007 0.00001 0.00135 0.00136 -2.13329 D71 -2.11094 0.00020 -0.00072 0.00356 0.00285 -2.10808 D72 -0.00255 0.00001 -0.00017 0.00132 0.00115 -0.00140 D73 2.04078 0.00024 -0.00048 0.00274 0.00226 2.04304 D74 2.12996 -0.00008 -0.00028 0.00204 0.00176 2.13172 D75 -2.04484 -0.00027 0.00026 -0.00021 0.00006 -2.04479 D76 -0.00151 -0.00004 -0.00005 0.00121 0.00116 -0.00035 D77 1.77639 -0.00051 -0.02976 -0.03512 -0.06500 1.71139 D78 -2.30660 0.00011 -0.02850 -0.02879 -0.05723 -2.36383 D79 -0.28723 -0.00072 -0.02888 -0.05069 -0.07933 -0.36656 D80 -1.77023 0.00008 0.03082 0.03669 0.06759 -1.70264 D81 2.31112 -0.00027 0.02906 0.02874 0.05769 2.36881 D82 0.28869 0.00074 0.02905 0.05131 0.08005 0.36874 Item Value Threshold Converged? Maximum Force 0.003396 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.104824 0.001800 NO RMS Displacement 0.014968 0.001200 NO Predicted change in Energy=-3.367085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977125 2.299193 -1.674269 2 6 0 0.540121 2.988236 -0.349457 3 6 0 -0.923406 0.873355 -0.768038 4 6 0 0.104061 1.037824 -1.925361 5 1 0 2.068085 2.118058 -1.708304 6 1 0 0.679584 0.109576 -2.099309 7 6 0 -0.949452 3.253252 -0.413172 8 1 0 -1.306558 4.261910 -0.281841 9 6 0 -1.703991 2.163186 -0.628364 10 1 0 -2.778674 2.135408 -0.709100 11 1 0 -1.581124 0.003948 -0.955844 12 1 0 1.123882 3.912803 -0.182278 13 6 0 -0.085754 0.691681 0.526331 14 1 0 -0.763862 0.520321 1.380618 15 1 0 0.547502 -0.208269 0.451635 16 6 0 0.781409 1.946137 0.775305 17 1 0 0.531485 2.396277 1.751917 18 1 0 1.849475 1.675359 0.825836 19 6 0 -0.402761 2.667606 -3.538967 20 1 0 -1.300063 3.235832 -3.245508 21 1 0 -0.142641 2.698502 -4.605757 22 8 0 0.734318 3.157694 -2.808395 23 8 0 -0.558702 1.283162 -3.183806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555918 0.000000 3 C 2.542889 2.605733 0.000000 4 C 1.554458 2.545139 1.556321 0.000000 5 H 1.106418 2.222240 3.373781 2.251979 0.000000 6 H 2.250247 3.371664 2.219283 1.105951 2.472816 7 C 2.492447 1.514305 2.406349 2.881792 3.474415 8 H 3.317578 2.244336 3.444634 3.884037 4.244893 9 C 2.881111 2.407184 1.514096 2.493531 3.923884 10 H 3.881289 3.445440 2.244609 3.315742 4.948715 11 H 3.511257 3.711248 1.106225 2.201979 4.283968 12 H 2.202570 1.106142 3.711166 3.513386 2.537988 13 C 2.925141 2.536314 1.552436 2.483272 3.415724 14 H 3.940527 3.283920 2.183303 3.456964 4.484877 15 H 3.315329 3.295367 2.195696 2.720202 3.519844 16 C 2.482613 1.552185 2.537551 2.928725 2.802393 17 H 3.456410 2.183177 3.284231 3.943407 3.796270 18 H 2.720421 2.195306 3.297350 3.319941 2.581789 19 C 2.348811 3.341378 3.341924 2.348783 3.123846 20 H 2.920902 3.440159 3.443984 2.923285 3.867407 21 H 3.163375 4.320440 4.320745 3.162789 3.690455 22 O 1.442991 2.472410 3.482716 2.381349 2.017419 23 O 2.381131 3.485430 2.477273 1.443305 3.126366 6 7 8 9 10 6 H 0.000000 7 C 3.921672 0.000000 8 H 4.948720 1.078038 0.000000 9 C 3.473100 1.343086 2.163949 0.000000 10 H 4.242195 2.164071 2.621391 1.078069 0.000000 11 H 2.535640 3.354322 4.319712 2.187385 2.457260 12 H 4.282166 2.187929 2.457403 3.355148 4.320488 13 C 2.796171 2.861867 3.858762 2.473325 3.295823 14 H 3.789741 3.274299 4.130106 2.760227 3.321881 15 H 2.574060 3.869223 4.894694 3.443750 4.231261 16 C 3.412731 2.473237 3.292411 2.862622 3.861796 17 H 4.481392 2.759563 3.315895 3.273747 4.133014 18 H 3.518067 3.443672 4.228208 3.870374 4.897697 19 C 3.128514 3.226833 3.737316 3.227887 3.733142 20 H 3.873790 2.854008 3.136272 2.857127 3.135377 21 H 3.696062 4.305399 4.742911 4.306278 4.738109 22 O 3.129988 2.929387 3.430444 3.418616 4.218201 23 O 2.021581 3.422039 4.225356 2.935373 3.432021 11 12 13 14 15 11 H 0.000000 12 H 4.816079 0.000000 13 C 2.214938 3.512973 0.000000 14 H 2.528560 4.185111 1.104083 0.000000 15 H 2.560680 4.209192 1.102952 1.764519 0.000000 16 C 3.514334 2.214052 1.545193 2.187971 2.191105 17 H 4.185490 2.528220 2.188308 2.309761 2.911125 18 H 4.211533 2.559089 2.191447 2.910571 2.320176 19 C 3.893089 3.892110 4.531162 5.379920 5.009846 20 H 3.970722 3.964490 4.708930 5.390970 5.379981 21 H 4.759382 4.758758 5.510798 6.400552 5.873911 22 O 4.328895 2.760153 4.227782 5.171858 4.689606 23 O 2.765059 4.330736 3.786640 4.632276 4.082215 16 17 18 19 20 16 C 0.000000 17 H 1.104019 0.000000 18 H 1.103014 1.764779 0.000000 19 C 4.531636 5.379581 5.010851 0.000000 20 H 4.707736 5.388291 5.378709 1.101885 0.000000 21 H 5.511420 6.400453 5.875164 1.098479 1.865107 22 O 3.783252 4.627888 4.080261 1.437661 2.082277 23 O 4.232020 5.175798 4.693651 1.437756 2.089580 21 22 23 21 H 0.000000 22 O 2.051932 0.000000 23 O 2.048960 2.307965 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.425044 0.774716 -0.803738 2 6 0 0.728627 1.302649 0.096934 3 6 0 0.727666 -1.303079 0.101974 4 6 0 -0.427029 -0.779738 -0.800760 5 1 0 -0.409197 1.233027 -1.810645 6 1 0 -0.403710 -1.239779 -1.806218 7 6 0 0.595506 0.673579 1.467944 8 1 0 0.516790 1.314459 2.331218 9 6 0 0.595553 -0.669503 1.470775 10 1 0 0.509571 -1.306917 2.335959 11 1 0 0.711211 -2.408199 0.148575 12 1 0 0.712907 2.407871 0.139229 13 6 0 2.041754 -0.773844 -0.532960 14 1 0 2.905099 -1.155768 0.039551 15 1 0 2.157254 -1.162621 -1.558638 16 6 0 2.042988 0.771347 -0.535089 17 1 0 2.905924 1.153992 0.037434 18 1 0 2.159453 1.157552 -1.561695 19 6 0 -2.341656 0.002030 0.312716 20 1 0 -2.179140 0.008431 1.402532 21 1 0 -3.389699 0.001586 -0.016314 22 8 0 -1.711610 1.154443 -0.271968 23 8 0 -1.716721 -1.153516 -0.271503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0306698 1.1690622 1.0602512 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0189948228 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000717 -0.002141 0.000672 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113928641960 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9970 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 0.000918676 0.002070371 0.001290978 2 6 -0.000295236 -0.000636395 -0.001404626 3 6 0.000445865 0.000700503 -0.001435202 4 6 -0.001538446 -0.001282198 0.001361025 5 1 -0.000185013 -0.000403357 0.000303235 6 1 0.000137793 0.000089539 -0.000280236 7 6 -0.001356804 -0.001742623 0.000638954 8 1 -0.000079563 -0.000016143 -0.000318001 9 6 0.001197311 0.001819337 0.000557289 10 1 0.000060752 0.000098188 0.000052357 11 1 -0.000197018 -0.000298432 -0.000149868 12 1 0.000212120 0.000367296 -0.000173656 13 6 0.000184327 -0.000736626 0.000529190 14 1 -0.000314217 -0.000067748 0.000050325 15 1 -0.000248325 -0.000336993 -0.000084579 16 6 0.000582580 -0.000176381 0.000541635 17 1 -0.000062273 0.000257627 0.000153199 18 1 0.000186327 0.000328106 0.000085102 19 6 -0.001601946 0.001407602 -0.000440489 20 1 0.000863619 -0.001281701 0.000037192 21 1 -0.000241097 0.000420947 -0.000459898 22 8 0.001408950 0.000587809 -0.000695951 23 8 -0.000078384 -0.001168728 -0.000157973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070371 RMS 0.000788834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001858422 RMS 0.000352371 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 DE= -3.31D-04 DEPred=-3.37D-04 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 2.0394D+00 6.4483D-01 Trust test= 9.84D-01 RLast= 2.15D-01 DXMaxT set to 1.21D+00 ITU= 1 0 -1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00267 0.00421 0.00528 0.00695 0.01066 Eigenvalues --- 0.01185 0.02104 0.02908 0.03158 0.03705 Eigenvalues --- 0.04081 0.04495 0.04692 0.04900 0.05034 Eigenvalues --- 0.05052 0.05125 0.05534 0.06447 0.06791 Eigenvalues --- 0.07030 0.07696 0.07968 0.08069 0.08229 Eigenvalues --- 0.08649 0.08840 0.09187 0.09721 0.10442 Eigenvalues --- 0.11254 0.11411 0.12224 0.15955 0.16004 Eigenvalues --- 0.16599 0.18501 0.19948 0.24452 0.25653 Eigenvalues --- 0.25756 0.27168 0.27506 0.27574 0.28177 Eigenvalues --- 0.28728 0.29587 0.30121 0.30799 0.31305 Eigenvalues --- 0.31465 0.31518 0.31578 0.31581 0.31582 Eigenvalues --- 0.31582 0.31591 0.31650 0.32190 0.32424 Eigenvalues --- 0.34263 0.51668 0.66197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.78984681D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47178 -0.47178 Iteration 1 RMS(Cart)= 0.02846629 RMS(Int)= 0.00107329 Iteration 2 RMS(Cart)= 0.00121618 RMS(Int)= 0.00041208 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00041208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94026 -0.00065 -0.00119 -0.00163 -0.00287 2.93739 R2 2.93750 0.00142 -0.00042 0.00543 0.00498 2.94248 R3 2.09083 -0.00013 -0.00006 0.00000 -0.00006 2.09077 R4 2.72686 0.00107 0.00051 0.00190 0.00245 2.72930 R5 2.86162 0.00029 -0.00094 0.00147 0.00050 2.86212 R6 2.09031 0.00039 -0.00070 0.00144 0.00075 2.09105 R7 2.93320 0.00071 -0.00104 0.00527 0.00429 2.93749 R8 2.94102 -0.00076 -0.00116 -0.00192 -0.00313 2.93789 R9 2.86123 0.00030 -0.00094 0.00188 0.00093 2.86215 R10 2.09046 0.00038 -0.00068 0.00150 0.00082 2.09128 R11 2.93368 0.00058 -0.00116 0.00471 0.00362 2.93730 R12 2.08994 0.00004 -0.00033 0.00045 0.00011 2.09006 R13 2.72745 0.00036 0.00100 0.00015 0.00117 2.72862 R14 2.03720 -0.00003 -0.00008 -0.00010 -0.00018 2.03702 R15 2.53806 -0.00186 -0.00097 -0.00237 -0.00338 2.53468 R16 2.03726 -0.00007 -0.00012 -0.00020 -0.00031 2.03694 R17 2.08641 0.00024 -0.00042 0.00092 0.00049 2.08691 R18 2.08428 0.00014 -0.00002 0.00065 0.00062 2.08490 R19 2.91999 0.00080 -0.00132 0.00612 0.00500 2.92499 R20 2.08629 0.00025 -0.00050 0.00096 0.00047 2.08676 R21 2.08439 0.00010 -0.00004 0.00050 0.00046 2.08486 R22 2.08226 -0.00135 0.00007 -0.00496 -0.00490 2.07736 R23 2.07582 0.00040 -0.00090 0.00022 -0.00068 2.07515 R24 2.71679 0.00128 0.00012 0.00511 0.00513 2.72192 R25 2.71696 0.00091 0.00010 0.00355 0.00355 2.72051 A1 1.91680 -0.00030 -0.00030 -0.00101 -0.00131 1.91550 A2 1.95588 0.00010 0.00009 -0.00291 -0.00296 1.95292 A3 1.93744 0.00018 0.00711 0.00701 0.01465 1.95209 A4 1.99983 0.00003 -0.00058 -0.00079 -0.00119 1.99864 A5 1.83517 -0.00004 -0.00255 -0.00185 -0.00519 1.82998 A6 1.81228 0.00005 -0.00358 0.00021 -0.00322 1.80906 A7 1.89437 0.00011 0.00372 0.00457 0.00837 1.90274 A8 1.92903 -0.00025 -0.00184 -0.00284 -0.00466 1.92437 A9 1.85045 0.00035 -0.00068 -0.00063 -0.00145 1.84899 A10 1.95973 0.00013 0.00033 -0.00097 -0.00071 1.95903 A11 1.87643 -0.00027 -0.00255 -0.00216 -0.00471 1.87172 A12 1.94939 -0.00006 0.00104 0.00218 0.00332 1.95271 A13 1.89540 0.00005 0.00325 0.00340 0.00674 1.90213 A14 1.92765 -0.00014 -0.00224 -0.00063 -0.00284 1.92481 A15 1.85059 0.00032 -0.00073 -0.00112 -0.00200 1.84859 A16 1.95914 0.00019 0.00038 -0.00049 -0.00019 1.95895 A17 1.87649 -0.00022 -0.00202 -0.00137 -0.00339 1.87310 A18 1.95022 -0.00019 0.00138 0.00028 0.00175 1.95198 A19 1.91392 -0.00009 -0.00022 0.00007 -0.00012 1.91380 A20 1.99786 0.00005 -0.00032 0.00110 0.00094 1.99880 A21 1.83466 0.00005 -0.00174 -0.00222 -0.00476 1.82990 A22 1.95176 0.00018 0.00051 0.00015 0.00055 1.95231 A23 1.94248 0.00000 0.00646 0.00470 0.01167 1.95415 A24 1.81779 -0.00020 -0.00459 -0.00385 -0.00827 1.80953 A25 2.07655 -0.00001 -0.00048 0.00020 -0.00041 2.07614 A26 2.00129 0.00025 -0.00015 0.00023 0.00011 2.00141 A27 2.20533 -0.00024 0.00062 -0.00030 0.00019 2.20552 A28 2.00044 0.00032 -0.00019 0.00076 0.00057 2.00101 A29 2.07724 -0.00005 -0.00025 -0.00011 -0.00057 2.07667 A30 2.20550 -0.00026 0.00048 -0.00055 -0.00028 2.20523 A31 1.90911 -0.00006 -0.00015 -0.00180 -0.00194 1.90717 A32 1.92710 -0.00009 0.00003 -0.00042 -0.00038 1.92672 A33 1.92000 -0.00027 -0.00010 -0.00140 -0.00153 1.91846 A34 1.85292 -0.00008 0.00060 -0.00100 -0.00040 1.85251 A35 1.92411 0.00013 -0.00027 0.00087 0.00057 1.92468 A36 1.92957 0.00037 -0.00009 0.00374 0.00369 1.93325 A37 1.91884 -0.00023 -0.00010 -0.00148 -0.00162 1.91722 A38 1.90930 -0.00005 -0.00032 -0.00153 -0.00184 1.90746 A39 1.92681 -0.00006 0.00021 0.00001 0.00022 1.92703 A40 1.92464 0.00009 -0.00053 0.00062 0.00006 1.92470 A41 1.92997 0.00034 0.00014 0.00350 0.00369 1.93366 A42 1.85331 -0.00008 0.00062 -0.00112 -0.00051 1.85280 A43 2.02302 -0.00001 0.00251 0.00159 0.00406 2.02709 A44 1.91022 0.00024 0.00532 -0.00131 0.00442 1.91464 A45 1.92032 -0.00073 0.00664 -0.00608 0.00099 1.92131 A46 1.87196 0.00011 -0.00436 0.00581 0.00201 1.87396 A47 1.86781 0.00037 -0.00412 0.00676 0.00319 1.87100 A48 1.86346 0.00004 -0.00713 -0.00722 -0.01671 1.84675 A49 1.90675 -0.00021 -0.00109 -0.01083 -0.01466 1.89209 A50 1.90632 0.00014 -0.00196 -0.00946 -0.01420 1.89212 D1 -0.94131 0.00021 0.00156 0.00183 0.00354 -0.93777 D2 -3.09762 0.00013 -0.00015 0.00183 0.00185 -3.09577 D3 1.07010 0.00012 0.00005 0.00118 0.00134 1.07144 D4 3.09817 0.00033 0.00251 0.00598 0.00848 3.10665 D5 0.94187 0.00025 0.00079 0.00598 0.00679 0.94865 D6 -1.17359 0.00025 0.00099 0.00533 0.00627 -1.16732 D7 1.08061 0.00009 0.00242 0.00308 0.00503 1.08565 D8 -1.07569 0.00001 0.00071 0.00308 0.00334 -1.07235 D9 3.09203 0.00000 0.00091 0.00243 0.00283 3.09486 D10 -0.00097 0.00008 0.00099 0.00196 0.00295 0.00198 D11 -2.21074 -0.00013 0.00073 0.00083 0.00157 -2.20917 D12 2.08883 0.00006 0.00751 0.00629 0.01396 2.10279 D13 2.21835 -0.00001 0.00039 -0.00349 -0.00311 2.21523 D14 0.00858 -0.00022 0.00013 -0.00462 -0.00449 0.00409 D15 -1.97504 -0.00003 0.00692 0.00084 0.00790 -1.96714 D16 -2.08658 0.00004 -0.00581 -0.00476 -0.01073 -2.09732 D17 1.98684 -0.00017 -0.00608 -0.00588 -0.01211 1.97472 D18 0.00322 0.00002 0.00071 -0.00043 0.00028 0.00349 D19 -1.85052 0.00026 0.02078 0.04305 0.06378 -1.78674 D20 0.22130 -0.00002 0.02263 0.04440 0.06677 0.28807 D21 2.32788 0.00002 0.01913 0.04278 0.06167 2.38954 D22 -2.15447 0.00023 -0.00630 0.01872 0.01232 -2.14215 D23 0.99278 -0.00001 -0.00369 -0.00499 -0.00883 0.98394 D24 -0.01668 0.00008 -0.00581 0.01767 0.01182 -0.00486 D25 3.13056 -0.00016 -0.00320 -0.00603 -0.00933 3.12123 D26 2.13428 -0.00010 -0.00607 0.01829 0.01228 2.14655 D27 -1.00166 -0.00034 -0.00346 -0.00542 -0.00888 -1.01054 D28 -1.07071 -0.00020 -0.00132 -0.00275 -0.00414 -1.07486 D29 3.09657 -0.00013 -0.00040 -0.00160 -0.00203 3.09454 D30 1.06323 0.00004 -0.00108 0.00066 -0.00045 1.06278 D31 0.95289 -0.00002 0.00142 0.00117 0.00255 0.95544 D32 -1.16301 0.00005 0.00234 0.00232 0.00466 -1.15835 D33 3.08683 0.00021 0.00166 0.00458 0.00624 3.09307 D34 3.11018 -0.00008 0.00075 -0.00013 0.00056 3.11074 D35 0.99428 -0.00002 0.00167 0.00102 0.00267 0.99695 D36 -1.03907 0.00015 0.00099 0.00328 0.00425 -1.03482 D37 0.94346 -0.00036 -0.00243 -0.00425 -0.00682 0.93664 D38 -3.10413 -0.00022 -0.00263 -0.00262 -0.00524 -3.10937 D39 -1.07906 -0.00036 -0.00393 -0.00433 -0.00778 -1.08684 D40 3.09882 -0.00018 -0.00122 -0.00300 -0.00439 3.09443 D41 -0.94877 -0.00004 -0.00142 -0.00137 -0.00282 -0.95159 D42 1.07630 -0.00018 -0.00272 -0.00309 -0.00536 1.07094 D43 -1.06858 -0.00029 -0.00127 -0.00371 -0.00508 -1.07367 D44 1.16701 -0.00015 -0.00147 -0.00208 -0.00351 1.16350 D45 -3.09111 -0.00029 -0.00277 -0.00380 -0.00605 -3.09716 D46 -0.99334 0.00001 0.00072 0.00057 0.00145 -0.99188 D47 2.14538 -0.00006 -0.00671 0.03497 0.02835 2.17373 D48 -3.12971 0.00002 0.00103 -0.00067 0.00046 -3.12925 D49 0.00901 -0.00005 -0.00640 0.03373 0.02736 0.03637 D50 1.00182 0.00029 0.00046 0.00026 0.00073 1.00254 D51 -2.14265 0.00022 -0.00697 0.03465 0.02762 -2.11503 D52 -3.09399 0.00010 -0.00029 -0.00007 -0.00034 -3.09434 D53 -1.06107 -0.00008 0.00037 -0.00259 -0.00220 -1.06327 D54 1.07333 0.00014 0.00020 0.00089 0.00116 1.07449 D55 1.16431 -0.00001 -0.00272 -0.00278 -0.00551 1.15880 D56 -3.08596 -0.00019 -0.00206 -0.00530 -0.00736 -3.09332 D57 -0.95155 0.00003 -0.00222 -0.00182 -0.00401 -0.95556 D58 -0.99281 0.00003 -0.00269 -0.00140 -0.00407 -0.99688 D59 1.04011 -0.00016 -0.00203 -0.00392 -0.00593 1.03419 D60 -3.10867 0.00007 -0.00220 -0.00043 -0.00257 -3.11124 D61 -0.22659 -0.00007 -0.02376 -0.04391 -0.06743 -0.29402 D62 1.84412 -0.00015 -0.02169 -0.04269 -0.06433 1.77979 D63 -2.33327 -0.00006 -0.02042 -0.04236 -0.06259 -2.39586 D64 -0.00079 0.00008 0.00229 0.00387 0.00617 0.00537 D65 -3.13926 0.00015 0.01036 -0.03348 -0.02305 3.12088 D66 -3.13625 -0.00019 0.00513 -0.02188 -0.01682 3.13012 D67 0.00847 -0.00011 0.01320 -0.05923 -0.04603 -0.03756 D68 -0.00123 0.00001 0.00092 0.00134 0.00225 0.00102 D69 2.10545 -0.00014 0.00012 -0.00113 -0.00104 2.10441 D70 -2.13329 0.00002 0.00064 0.00000 0.00061 -2.13268 D71 -2.10808 0.00018 0.00135 0.00392 0.00529 -2.10280 D72 -0.00140 0.00002 0.00054 0.00146 0.00200 0.00060 D73 2.04304 0.00018 0.00106 0.00258 0.00365 2.04669 D74 2.13172 -0.00003 0.00083 0.00235 0.00320 2.13491 D75 -2.04479 -0.00019 0.00003 -0.00011 -0.00009 -2.04488 D76 -0.00035 -0.00003 0.00055 0.00101 0.00156 0.00121 D77 1.71139 -0.00072 -0.03067 -0.08508 -0.11603 1.59536 D78 -2.36383 -0.00051 -0.02700 -0.08007 -0.10671 -2.47054 D79 -0.36656 -0.00001 -0.03743 -0.07301 -0.11006 -0.47662 D80 -1.70264 0.00018 0.03189 0.08205 0.11419 -1.58845 D81 2.36881 0.00041 0.02722 0.07942 0.10626 2.47506 D82 0.36874 0.00010 0.03777 0.07300 0.11037 0.47910 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.221956 0.001800 NO RMS Displacement 0.028737 0.001200 NO Predicted change in Energy=-1.775853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991374 2.294041 -1.676577 2 6 0 0.542118 2.989311 -0.360932 3 6 0 -0.920981 0.875318 -0.782197 4 6 0 0.118380 1.029453 -1.928039 5 1 0 2.082162 2.109746 -1.694136 6 1 0 0.694009 0.098996 -2.089786 7 6 0 -0.947610 3.254485 -0.426625 8 1 0 -1.303240 4.265568 -0.311742 9 6 0 -1.700731 2.166734 -0.647267 10 1 0 -2.776354 2.136465 -0.710475 11 1 0 -1.579139 0.006894 -0.975492 12 1 0 1.125645 3.915320 -0.198359 13 6 0 -0.094343 0.695463 0.521772 14 1 0 -0.782422 0.531501 1.369852 15 1 0 0.533764 -0.209262 0.457069 16 6 0 0.775754 1.950906 0.771965 17 1 0 0.518395 2.407387 1.743971 18 1 0 1.843863 1.681372 0.832558 19 6 0 -0.413313 2.668097 -3.510008 20 1 0 -1.294580 3.202817 -3.128054 21 1 0 -0.226194 2.752337 -4.588786 22 8 0 0.768798 3.133018 -2.830933 23 8 0 -0.515300 1.265083 -3.203907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554398 0.000000 3 C 2.543579 2.605204 0.000000 4 C 1.557091 2.544881 1.554665 0.000000 5 H 1.106386 2.218739 3.372583 2.253482 0.000000 6 H 2.253306 3.371339 2.218256 1.106011 2.475201 7 C 2.498899 1.514570 2.405738 2.888139 3.478007 8 H 3.318878 2.244237 3.444016 3.886626 4.244942 9 C 2.884981 2.406032 1.514586 2.498589 3.925488 10 H 3.892809 3.444094 2.244559 3.329778 4.957165 11 H 3.511424 3.711094 1.106659 2.198759 4.282938 12 H 2.198114 1.106539 3.710951 3.512065 2.532266 13 C 2.926940 2.538895 1.554353 2.481608 3.412862 14 H 3.941273 3.284943 2.183740 3.454777 4.481598 15 H 3.320900 3.301524 2.197357 2.719503 3.521792 16 C 2.481853 1.554454 2.539925 2.927667 2.795279 17 H 3.454954 2.183991 3.286421 3.942381 3.788739 18 H 2.719901 2.197650 3.301746 3.320119 2.573806 19 C 2.339772 3.306464 3.303444 2.338905 3.136326 20 H 2.856264 3.328063 3.325639 2.856572 3.827964 21 H 3.189587 4.303627 4.300704 3.188516 3.757715 22 O 1.444285 2.484540 3.485668 2.379757 2.016014 23 O 2.379403 3.489069 2.486197 1.443922 3.120845 6 7 8 9 10 6 H 0.000000 7 C 3.926592 0.000000 8 H 4.950835 1.077942 0.000000 9 C 3.477237 1.341296 2.162332 0.000000 10 H 4.254080 2.162139 2.619567 1.077904 0.000000 11 H 2.533246 3.353644 4.318910 2.188019 2.457363 12 H 4.281137 2.187966 2.456627 3.353725 4.318818 13 C 2.792402 2.859391 3.860289 2.472200 3.284525 14 H 3.786291 3.266383 4.128228 2.754278 3.298399 15 H 2.570442 3.869487 4.897934 3.443527 4.221667 16 C 3.409673 2.471016 3.294586 2.862477 3.853509 17 H 4.478526 2.752859 3.316195 3.271154 4.117412 18 H 3.516557 3.442753 4.229864 3.871641 4.892287 19 C 3.137431 3.183799 3.684128 3.178694 3.701889 20 H 3.829646 2.724110 3.010171 2.718958 3.029430 21 H 3.759254 4.253960 4.662939 4.248854 4.682297 22 O 3.124128 2.956604 3.452874 3.435211 4.249419 23 O 2.015801 3.443531 4.241271 2.958822 3.476906 11 12 13 14 15 11 H 0.000000 12 H 4.816180 0.000000 13 C 2.218230 3.517733 0.000000 14 H 2.531917 4.189300 1.104343 0.000000 15 H 2.561896 4.218066 1.103282 1.764723 0.000000 16 C 3.518281 2.218755 1.547838 2.190911 2.196370 17 H 4.190166 2.532836 2.190868 2.313231 2.916025 18 H 4.217803 2.563035 2.196645 2.916893 2.330633 19 C 3.855506 3.858883 4.499809 5.339880 4.991377 20 H 3.863732 3.866298 4.587878 5.256367 5.276194 21 H 4.735379 4.738760 5.510528 6.383327 5.899937 22 O 4.327600 2.769437 4.234066 5.178877 4.694361 23 O 2.771395 4.330101 3.792409 4.639911 4.083745 16 17 18 19 20 16 C 0.000000 17 H 1.104267 0.000000 18 H 1.103258 1.764833 0.000000 19 C 4.501504 5.342317 4.992630 0.000000 20 H 4.589521 5.258917 5.277411 1.099294 0.000000 21 H 5.512154 6.385704 5.901108 1.098121 1.864971 22 O 3.791874 4.638856 4.084630 1.440375 2.085829 23 O 4.236122 5.182170 4.693826 1.439634 2.089938 21 22 23 21 H 0.000000 22 O 2.055474 0.000000 23 O 2.052655 2.297215 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.428073 0.776847 -0.806883 2 6 0 0.722904 1.302755 0.095793 3 6 0 0.720072 -1.302437 0.103137 4 6 0 -0.429230 -0.780242 -0.804278 5 1 0 -0.404325 1.234192 -1.814038 6 1 0 -0.402061 -1.241004 -1.809375 7 6 0 0.599899 0.674668 1.468491 8 1 0 0.511843 1.316490 2.330041 9 6 0 0.594636 -0.666614 1.472065 10 1 0 0.534034 -1.302964 2.339972 11 1 0 0.698821 -2.407848 0.151203 12 1 0 0.702374 2.408312 0.137636 13 6 0 2.037440 -0.776504 -0.532433 14 1 0 2.898253 -1.158155 0.044556 15 1 0 2.154906 -1.171370 -1.555914 16 6 0 2.039142 0.771324 -0.537789 17 1 0 2.901074 1.155058 0.035993 18 1 0 2.156205 1.159249 -1.563941 19 6 0 -2.305249 0.000335 0.354054 20 1 0 -2.039878 0.003789 1.420831 21 1 0 -3.378673 -0.000147 0.122474 22 8 0 -1.726017 1.148832 -0.294118 23 8 0 -1.729211 -1.148381 -0.294929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0246015 1.1712205 1.0650801 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.1791535088 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000353 -0.001775 -0.000040 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113943856749 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9970 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 0.001352736 0.000998477 0.000600019 2 6 -0.000100090 -0.000625917 -0.000471603 3 6 0.000539831 0.000394905 -0.000749139 4 6 -0.000538392 -0.001536262 0.000575968 5 1 -0.000158394 -0.000369871 0.000083358 6 1 0.000339733 0.000099320 0.000079867 7 6 0.000475140 0.000223367 -0.001328400 8 1 -0.000149672 0.000042535 0.000630676 9 6 0.000089810 -0.000687916 0.002177245 10 1 -0.000105992 0.000139938 -0.000854979 11 1 -0.000149251 -0.000155740 0.000193750 12 1 0.000081681 0.000169059 0.000328660 13 6 0.000372648 0.000254365 0.000189209 14 1 -0.000009548 0.000075444 -0.000005224 15 1 -0.000177706 0.000226073 -0.000062405 16 6 -0.000208342 -0.000443961 -0.000170302 17 1 -0.000057703 0.000011101 -0.000006645 18 1 -0.000280103 0.000102327 -0.000088904 19 6 0.000303842 0.000471679 -0.001520838 20 1 -0.000121048 -0.000206171 -0.000509998 21 1 0.000055719 0.000089352 0.000159463 22 8 -0.000544708 0.000439718 0.000277062 23 8 -0.001010195 0.000288177 0.000473158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177245 RMS 0.000569163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841335 RMS 0.000235669 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 DE= -1.52D-05 DEPred=-1.78D-04 R= 8.57D-02 Trust test= 8.57D-02 RLast= 3.28D-01 DXMaxT set to 6.06D-01 ITU= -1 1 0 -1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00405 0.00451 0.00684 0.00701 0.01130 Eigenvalues --- 0.01182 0.02103 0.02827 0.03165 0.03696 Eigenvalues --- 0.04061 0.04508 0.04703 0.04903 0.05046 Eigenvalues --- 0.05060 0.05127 0.05454 0.06425 0.06761 Eigenvalues --- 0.06853 0.07659 0.07954 0.08050 0.08193 Eigenvalues --- 0.08572 0.08798 0.09225 0.09746 0.10286 Eigenvalues --- 0.11160 0.11279 0.12236 0.15947 0.15999 Eigenvalues --- 0.16644 0.18449 0.19867 0.24261 0.25584 Eigenvalues --- 0.25648 0.27167 0.27450 0.27568 0.28156 Eigenvalues --- 0.28591 0.29519 0.30118 0.30799 0.31303 Eigenvalues --- 0.31466 0.31529 0.31578 0.31581 0.31582 Eigenvalues --- 0.31582 0.31606 0.31671 0.32148 0.32366 Eigenvalues --- 0.34141 0.51134 0.65473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.33661801D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45062 0.67578 -0.12640 Iteration 1 RMS(Cart)= 0.01467252 RMS(Int)= 0.00022969 Iteration 2 RMS(Cart)= 0.00027935 RMS(Int)= 0.00003339 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93739 -0.00024 0.00126 -0.00223 -0.00097 2.93641 R2 2.94248 0.00079 -0.00285 0.00363 0.00077 2.94325 R3 2.09077 -0.00010 0.00002 -0.00029 -0.00027 2.09049 R4 2.72930 0.00082 -0.00121 0.00071 -0.00049 2.72882 R5 2.86212 -0.00021 -0.00053 0.00028 -0.00024 2.86188 R6 2.09105 0.00023 -0.00060 0.00087 0.00028 2.09133 R7 2.93749 -0.00017 -0.00264 0.00231 -0.00034 2.93715 R8 2.93789 -0.00033 0.00141 -0.00182 -0.00041 2.93748 R9 2.86215 -0.00026 -0.00076 0.00040 -0.00035 2.86180 R10 2.09128 0.00018 -0.00063 0.00081 0.00018 2.09146 R11 2.93730 -0.00012 -0.00230 0.00147 -0.00084 2.93646 R12 2.09006 0.00008 -0.00015 0.00016 0.00001 2.09007 R13 2.72862 0.00084 -0.00037 0.00059 0.00021 2.72883 R14 2.03702 0.00016 0.00008 0.00008 0.00016 2.03718 R15 2.53468 0.00013 0.00160 -0.00120 0.00043 2.53511 R16 2.03694 0.00015 0.00014 0.00005 0.00019 2.03713 R17 2.08691 -0.00001 -0.00038 0.00034 -0.00004 2.08686 R18 2.08490 -0.00028 -0.00035 -0.00019 -0.00054 2.08436 R19 2.92499 -0.00054 -0.00310 0.00117 -0.00196 2.92303 R20 2.08676 0.00001 -0.00039 0.00041 0.00002 2.08678 R21 2.08486 -0.00030 -0.00026 -0.00029 -0.00055 2.08430 R22 2.07736 -0.00018 0.00271 -0.00270 0.00001 2.07738 R23 2.07515 -0.00014 0.00013 0.00054 0.00068 2.07582 R24 2.72192 0.00056 -0.00279 0.00234 -0.00043 2.72148 R25 2.72051 0.00063 -0.00192 0.00203 0.00010 2.72062 A1 1.91550 -0.00020 0.00064 -0.00144 -0.00081 1.91469 A2 1.95292 0.00003 0.00165 0.00011 0.00178 1.95470 A3 1.95209 0.00032 -0.00615 0.00210 -0.00408 1.94801 A4 1.99864 -0.00004 0.00050 -0.00217 -0.00168 1.99695 A5 1.82998 -0.00015 0.00217 0.00000 0.00222 1.83221 A6 1.80906 0.00007 0.00081 0.00173 0.00252 1.81158 A7 1.90274 0.00022 -0.00360 0.00132 -0.00229 1.90045 A8 1.92437 0.00002 0.00207 -0.00047 0.00159 1.92596 A9 1.84899 0.00000 0.00061 0.00009 0.00072 1.84972 A10 1.95903 -0.00002 0.00048 -0.00051 -0.00003 1.95899 A11 1.87172 -0.00020 0.00190 -0.00036 0.00154 1.87326 A12 1.95271 -0.00002 -0.00155 0.00001 -0.00154 1.95117 A13 1.90213 0.00024 -0.00283 0.00294 0.00010 1.90224 A14 1.92481 0.00000 0.00096 -0.00007 0.00089 1.92570 A15 1.84859 0.00000 0.00090 -0.00004 0.00088 1.84947 A16 1.95895 -0.00001 0.00021 -0.00026 -0.00005 1.95890 A17 1.87310 -0.00024 0.00132 -0.00241 -0.00109 1.87201 A18 1.95198 0.00001 -0.00060 -0.00010 -0.00071 1.95127 A19 1.91380 -0.00004 0.00001 0.00057 0.00057 1.91437 A20 1.99880 -0.00005 -0.00060 -0.00180 -0.00241 1.99639 A21 1.82990 -0.00027 0.00215 0.00006 0.00226 1.83216 A22 1.95231 -0.00002 -0.00016 0.00113 0.00098 1.95329 A23 1.95415 0.00034 -0.00468 0.00069 -0.00402 1.95014 A24 1.80953 0.00005 0.00331 -0.00075 0.00255 1.81207 A25 2.07614 0.00007 0.00010 0.00017 0.00019 2.07633 A26 2.00141 -0.00003 -0.00010 -0.00006 -0.00019 2.00122 A27 2.20552 -0.00003 0.00006 0.00008 0.00007 2.20560 A28 2.00101 0.00004 -0.00036 0.00038 -0.00002 2.00099 A29 2.07667 0.00000 0.00025 -0.00009 0.00006 2.07673 A30 2.20523 -0.00003 0.00028 0.00004 0.00022 2.20545 A31 1.90717 -0.00001 0.00103 -0.00111 -0.00008 1.90708 A32 1.92672 -0.00005 0.00022 0.00007 0.00029 1.92701 A33 1.91846 0.00003 0.00081 -0.00117 -0.00036 1.91811 A34 1.85251 0.00004 0.00038 0.00012 0.00050 1.85301 A35 1.92468 -0.00005 -0.00038 -0.00004 -0.00042 1.92425 A36 1.93325 0.00003 -0.00205 0.00215 0.00010 1.93335 A37 1.91722 0.00018 0.00086 0.00022 0.00108 1.91830 A38 1.90746 -0.00004 0.00092 -0.00090 0.00003 1.90749 A39 1.92703 -0.00012 -0.00006 -0.00048 -0.00054 1.92648 A40 1.92470 -0.00010 -0.00017 -0.00007 -0.00024 1.92446 A41 1.93366 0.00000 -0.00199 0.00139 -0.00060 1.93305 A42 1.85280 0.00006 0.00045 -0.00021 0.00023 1.85303 A43 2.02709 -0.00021 -0.00156 -0.00046 -0.00202 2.02507 A44 1.91464 0.00033 -0.00100 -0.00046 -0.00148 1.91316 A45 1.92131 -0.00022 0.00124 -0.00452 -0.00330 1.91800 A46 1.87396 0.00017 -0.00227 0.00190 -0.00044 1.87353 A47 1.87100 0.00041 -0.00286 0.00343 0.00051 1.87150 A48 1.84675 -0.00051 0.00727 0.00038 0.00781 1.85456 A49 1.89209 0.00059 0.00776 -0.00008 0.00789 1.89998 A50 1.89212 0.00064 0.00727 0.00042 0.00787 1.89999 D1 -0.93777 0.00004 -0.00153 0.00110 -0.00044 -0.93821 D2 -3.09577 -0.00009 -0.00106 0.00117 0.00010 -3.09567 D3 1.07144 -0.00009 -0.00072 0.00136 0.00063 1.07207 D4 3.10665 0.00023 -0.00399 0.00504 0.00106 3.10771 D5 0.94865 0.00009 -0.00352 0.00510 0.00159 0.95025 D6 -1.16732 0.00010 -0.00318 0.00530 0.00213 -1.16519 D7 1.08565 -0.00008 -0.00212 0.00146 -0.00062 1.08502 D8 -1.07235 -0.00022 -0.00165 0.00152 -0.00009 -1.07244 D9 3.09486 -0.00021 -0.00131 0.00171 0.00044 3.09530 D10 0.00198 -0.00001 -0.00136 -0.00159 -0.00294 -0.00096 D11 -2.20917 0.00010 -0.00067 -0.00217 -0.00284 -2.21201 D12 2.10279 0.00022 -0.00566 -0.00044 -0.00610 2.09669 D13 2.21523 -0.00016 0.00182 -0.00436 -0.00253 2.21270 D14 0.00409 -0.00006 0.00250 -0.00494 -0.00243 0.00165 D15 -1.96714 0.00007 -0.00248 -0.00321 -0.00570 -1.97283 D16 -2.09732 -0.00019 0.00434 -0.00333 0.00103 -2.09628 D17 1.97472 -0.00009 0.00503 -0.00391 0.00113 1.97585 D18 0.00349 0.00003 0.00004 -0.00218 -0.00213 0.00136 D19 -1.78674 -0.00009 -0.02947 0.00157 -0.02788 -1.81462 D20 0.28807 -0.00026 -0.03062 0.00094 -0.02964 0.25842 D21 2.38954 -0.00034 -0.02875 -0.00071 -0.02942 2.36013 D22 -2.14215 -0.00017 -0.00846 -0.00685 -0.01530 -2.15745 D23 0.98394 0.00014 0.00386 0.00532 0.00920 0.99314 D24 -0.00486 0.00000 -0.00805 -0.00687 -0.01491 -0.01977 D25 3.12123 0.00031 0.00427 0.00530 0.00958 3.13082 D26 2.14655 -0.00018 -0.00837 -0.00743 -0.01580 2.13075 D27 -1.01054 0.00014 0.00395 0.00474 0.00869 -1.00185 D28 -1.07486 -0.00010 0.00192 -0.00023 0.00170 -1.07316 D29 3.09454 -0.00006 0.00101 0.00028 0.00129 3.09583 D30 1.06278 -0.00004 -0.00004 0.00134 0.00130 1.06408 D31 0.95544 0.00006 -0.00102 0.00116 0.00015 0.95559 D32 -1.15835 0.00009 -0.00193 0.00167 -0.00026 -1.15861 D33 3.09307 0.00011 -0.00298 0.00274 -0.00025 3.09283 D34 3.11074 -0.00011 -0.00011 0.00028 0.00018 3.11092 D35 0.99695 -0.00008 -0.00102 0.00079 -0.00023 0.99672 D36 -1.03482 -0.00006 -0.00207 0.00185 -0.00021 -1.03503 D37 0.93664 -0.00012 0.00310 -0.00160 0.00151 0.93815 D38 -3.10937 -0.00023 0.00218 -0.00267 -0.00049 -3.10986 D39 -1.08684 0.00004 0.00322 -0.00244 0.00075 -1.08609 D40 3.09443 0.00003 0.00209 0.00000 0.00209 3.09652 D41 -0.95159 -0.00009 0.00117 -0.00107 0.00010 -0.95149 D42 1.07094 0.00018 0.00221 -0.00084 0.00134 1.07228 D43 -1.07367 0.00004 0.00245 -0.00019 0.00227 -1.07140 D44 1.16350 -0.00007 0.00153 -0.00125 0.00028 1.16378 D45 -3.09716 0.00020 0.00258 -0.00103 0.00152 -3.09564 D46 -0.99188 0.00019 -0.00060 0.00766 0.00704 -0.98484 D47 2.17373 -0.00018 -0.01737 -0.00580 -0.02318 2.15055 D48 -3.12925 0.00003 0.00002 0.00586 0.00588 -3.12337 D49 0.03637 -0.00034 -0.01674 -0.00760 -0.02435 0.01202 D50 1.00254 0.00019 -0.00028 0.00783 0.00755 1.01010 D51 -2.11503 -0.00018 -0.01704 -0.00564 -0.02267 -2.13770 D52 -3.09434 0.00003 0.00011 -0.00022 -0.00011 -3.09445 D53 -1.06327 0.00005 0.00131 -0.00070 0.00061 -1.06266 D54 1.07449 0.00008 -0.00058 0.00127 0.00069 1.07518 D55 1.15880 -0.00013 0.00230 -0.00244 -0.00014 1.15866 D56 -3.09332 -0.00012 0.00349 -0.00291 0.00058 -3.09274 D57 -0.95556 -0.00009 0.00161 -0.00094 0.00066 -0.95490 D58 -0.99688 0.00004 0.00152 -0.00039 0.00112 -0.99576 D59 1.03419 0.00005 0.00271 -0.00086 0.00185 1.03603 D60 -3.11124 0.00008 0.00082 0.00111 0.00192 -3.10931 D61 -0.29402 0.00020 0.03068 0.00259 0.03325 -0.26077 D62 1.77979 0.00017 0.02953 0.00367 0.03319 1.81298 D63 -2.39586 0.00035 0.02892 0.00492 0.03382 -2.36204 D64 0.00537 -0.00019 -0.00277 -0.00840 -0.01117 -0.00580 D65 3.12088 0.00021 0.01544 0.00623 0.02166 -3.14065 D66 3.13012 0.00015 0.01061 0.00483 0.01545 -3.13762 D67 -0.03756 0.00055 0.02882 0.01945 0.04828 0.01072 D68 0.00102 -0.00002 -0.00099 -0.00166 -0.00265 -0.00163 D69 2.10441 -0.00001 0.00060 -0.00267 -0.00207 2.10235 D70 -2.13268 0.00000 -0.00017 -0.00213 -0.00229 -2.13497 D71 -2.10280 0.00000 -0.00254 0.00050 -0.00204 -2.10484 D72 0.00060 0.00001 -0.00095 -0.00051 -0.00146 -0.00086 D73 2.04669 0.00002 -0.00172 0.00003 -0.00169 2.04500 D74 2.13491 -0.00004 -0.00153 -0.00092 -0.00246 2.13245 D75 -2.04488 -0.00003 0.00006 -0.00194 -0.00188 -2.04676 D76 0.00121 -0.00002 -0.00071 -0.00140 -0.00211 -0.00089 D77 1.59536 0.00018 0.05553 -0.00478 0.05077 1.64613 D78 -2.47054 0.00026 0.05139 -0.00436 0.04697 -2.42356 D79 -0.47662 0.00056 0.05044 0.00059 0.05105 -0.42557 D80 -1.58845 -0.00051 -0.05419 0.00067 -0.05353 -1.64199 D81 2.47506 -0.00038 -0.05108 0.00188 -0.04916 2.42590 D82 0.47910 -0.00052 -0.05052 -0.00202 -0.05258 0.42652 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.112543 0.001800 NO RMS Displacement 0.014641 0.001200 NO Predicted change in Energy=-1.267193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984799 2.297606 -1.675467 2 6 0 0.540501 2.989203 -0.356813 3 6 0 -0.922426 0.874688 -0.774912 4 6 0 0.109798 1.033761 -1.926224 5 1 0 2.074942 2.110987 -1.698530 6 1 0 0.686526 0.105190 -2.094796 7 6 0 -0.949285 3.253953 -0.419918 8 1 0 -1.306345 4.262530 -0.287914 9 6 0 -1.702974 2.164452 -0.631173 10 1 0 -2.777744 2.136178 -0.709669 11 1 0 -1.580769 0.005782 -0.965949 12 1 0 1.123917 3.915126 -0.192367 13 6 0 -0.089248 0.692839 0.524081 14 1 0 -0.772886 0.525562 1.375071 15 1 0 0.540490 -0.209995 0.453901 16 6 0 0.778410 1.948905 0.773208 17 1 0 0.523158 2.403088 1.746854 18 1 0 1.846833 1.680969 0.829898 19 6 0 -0.406480 2.667982 -3.527749 20 1 0 -1.295168 3.218436 -3.187609 21 1 0 -0.185001 2.726754 -4.602061 22 8 0 0.755923 3.143670 -2.823076 23 8 0 -0.536918 1.273382 -3.194914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553884 0.000000 3 C 2.544249 2.605022 0.000000 4 C 1.557501 2.544073 1.554448 0.000000 5 H 1.106242 2.219454 3.371308 2.252566 0.000000 6 H 2.251997 3.370376 2.218771 1.106018 2.471426 7 C 2.496334 1.514443 2.405753 2.884418 3.476661 8 H 3.321983 2.244315 3.444131 3.887734 4.248774 9 C 2.886590 2.405965 1.514401 2.498352 3.926164 10 H 3.887873 3.444258 2.244509 3.321631 4.952479 11 H 3.512550 3.711015 1.106755 2.199292 4.281680 12 H 2.198934 1.106684 3.710949 3.512402 2.535329 13 C 2.926921 2.538868 1.553910 2.481903 3.410992 14 H 3.941494 3.285412 2.183272 3.454844 4.480035 15 H 3.319591 3.300322 2.196962 2.719820 3.517735 16 C 2.481975 1.554275 2.538397 2.927707 2.795846 17 H 3.454927 2.183861 3.284057 3.941754 3.789990 18 H 2.720331 2.196876 3.300652 3.321502 2.574858 19 C 2.346014 3.324874 3.325690 2.345656 3.132689 20 H 2.886650 3.381661 3.384258 2.887530 3.847265 21 H 3.180810 4.314784 4.315208 3.180132 3.730551 22 O 1.444027 2.480467 3.487135 2.381919 2.017635 23 O 2.381885 3.487074 2.482737 1.444034 3.124510 6 7 8 9 10 6 H 0.000000 7 C 3.923748 0.000000 8 H 4.951750 1.078028 0.000000 9 C 3.477422 1.341524 2.162654 0.000000 10 H 4.247900 2.162554 2.619975 1.078004 0.000000 11 H 2.534719 3.353734 4.319137 2.187891 2.457034 12 H 4.280906 2.187943 2.456825 3.353911 4.319169 13 C 2.793863 2.861836 3.857896 2.470702 3.291410 14 H 3.787686 3.270660 4.124927 2.752460 3.310541 15 H 2.572260 3.870649 4.895362 3.442168 4.227186 16 C 3.410744 2.472172 3.290144 2.859373 3.857490 17 H 4.479431 2.754444 3.308306 3.266133 4.123313 18 H 3.518981 3.443050 4.225694 3.869059 4.895324 19 C 3.133037 3.208833 3.721407 3.213190 3.721193 20 H 3.848851 2.789446 3.081962 2.795095 3.083748 21 H 3.730756 4.283969 4.714646 4.288168 4.714002 22 O 3.125311 2.948740 3.454250 3.436493 4.238907 23 O 2.017857 3.434139 4.240008 2.954058 3.455743 11 12 13 14 15 11 H 0.000000 12 H 4.816298 0.000000 13 C 2.217402 3.516846 0.000000 14 H 2.530459 4.188540 1.104321 0.000000 15 H 2.561694 4.216002 1.102998 1.764810 0.000000 16 C 3.516549 2.217598 1.546802 2.189671 2.195316 17 H 4.187229 2.531353 2.189788 2.311505 2.915516 18 H 4.216607 2.561072 2.195071 2.914637 2.328874 19 C 3.876735 3.875856 4.518755 5.363008 5.003303 20 H 3.916437 3.912650 4.648605 5.323758 5.327699 21 H 4.751123 4.750884 5.515734 6.396637 5.891824 22 O 4.330749 2.766080 4.233716 5.178434 4.693832 23 O 2.768522 4.330412 3.790562 4.636774 4.083511 16 17 18 19 20 16 C 0.000000 17 H 1.104275 0.000000 18 H 1.102965 1.764761 0.000000 19 C 4.518769 5.362446 5.004068 0.000000 20 H 4.647528 5.321657 5.326945 1.099300 0.000000 21 H 5.516044 6.396482 5.893064 1.098479 1.864107 22 O 3.789622 4.635397 4.083356 1.440147 2.084574 23 O 4.234668 5.178906 4.695477 1.439688 2.087637 21 22 23 21 H 0.000000 22 O 2.055224 0.000000 23 O 2.053339 2.303840 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.428154 0.777916 -0.802980 2 6 0 0.723687 1.302675 0.098376 3 6 0 0.725123 -1.302345 0.100162 4 6 0 -0.428142 -0.779585 -0.801508 5 1 0 -0.406603 1.234258 -1.810482 6 1 0 -0.404917 -1.237167 -1.808163 7 6 0 0.599574 0.671685 1.469501 8 1 0 0.526015 1.311576 2.333951 9 6 0 0.604401 -0.669830 1.470841 10 1 0 0.526167 -1.308398 2.335828 11 1 0 0.706498 -2.407994 0.145992 12 1 0 0.704429 2.408302 0.142752 13 6 0 2.039677 -0.773286 -0.537554 14 1 0 2.902507 -1.155532 0.035976 15 1 0 2.154548 -1.164378 -1.562471 16 6 0 2.039568 0.773516 -0.537407 17 1 0 2.901747 1.155973 0.036872 18 1 0 2.155311 1.164495 -1.562234 19 6 0 -2.326028 -0.000312 0.335534 20 1 0 -2.107917 0.002877 1.412975 21 1 0 -3.389112 -0.001428 0.058938 22 8 0 -1.722576 1.151596 -0.283317 23 8 0 -1.723288 -1.152244 -0.282898 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0266913 1.1687175 1.0614763 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0077891042 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000881 0.000244 -0.000367 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.114048873361 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9970 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 0.000361007 0.000569760 0.000179580 2 6 -0.000074576 -0.000341192 -0.000515624 3 6 0.000292534 0.000247700 -0.000432751 4 6 -0.000496886 -0.000497026 0.000312642 5 1 -0.000089822 -0.000227158 0.000069165 6 1 0.000182041 0.000025799 0.000017160 7 6 -0.000056545 -0.000352487 0.000923040 8 1 -0.000068717 0.000085040 -0.000264565 9 6 0.000313718 0.000209528 -0.000729421 10 1 -0.000088318 0.000017285 0.000151100 11 1 -0.000118019 -0.000131724 0.000087495 12 1 0.000072200 0.000152744 0.000164868 13 6 0.000211722 -0.000033062 0.000211804 14 1 -0.000066152 -0.000020889 0.000036339 15 1 -0.000119122 0.000051806 -0.000043370 16 6 0.000076295 -0.000140941 0.000009303 17 1 -0.000038212 0.000078278 0.000019362 18 1 -0.000054951 0.000115183 -0.000023992 19 6 0.000047973 0.000268021 -0.000116305 20 1 -0.000008850 -0.000274086 -0.000065490 21 1 0.000002160 0.000076958 0.000145308 22 8 -0.000050494 0.000025886 -0.000262237 23 8 -0.000228984 0.000094578 0.000126591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923040 RMS 0.000248785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423094 RMS 0.000084945 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 DE= -1.05D-04 DEPred=-1.27D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.0197D+00 4.9933D-01 Trust test= 8.29D-01 RLast= 1.66D-01 DXMaxT set to 6.06D-01 ITU= 1 -1 1 0 -1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00427 0.00497 0.00689 0.00725 0.01179 Eigenvalues --- 0.01471 0.02100 0.02793 0.03162 0.03667 Eigenvalues --- 0.04058 0.04507 0.04698 0.04892 0.05026 Eigenvalues --- 0.05051 0.05143 0.05508 0.06473 0.06730 Eigenvalues --- 0.06808 0.07673 0.07960 0.08045 0.08201 Eigenvalues --- 0.08561 0.08881 0.09222 0.09706 0.10265 Eigenvalues --- 0.11060 0.11211 0.12250 0.15955 0.16004 Eigenvalues --- 0.16622 0.18465 0.19945 0.24330 0.25669 Eigenvalues --- 0.25679 0.27172 0.27526 0.27569 0.27862 Eigenvalues --- 0.28653 0.29076 0.30114 0.30698 0.31312 Eigenvalues --- 0.31459 0.31469 0.31565 0.31579 0.31582 Eigenvalues --- 0.31583 0.31583 0.31644 0.32036 0.32315 Eigenvalues --- 0.33855 0.49901 0.65352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.85545229D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.75499 0.12711 0.11135 0.00655 Iteration 1 RMS(Cart)= 0.00244413 RMS(Int)= 0.00002382 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00002285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93641 -0.00016 0.00059 -0.00113 -0.00053 2.93588 R2 2.94325 0.00025 -0.00077 0.00177 0.00100 2.94425 R3 2.09049 -0.00005 0.00007 -0.00030 -0.00023 2.09027 R4 2.72882 0.00021 -0.00018 0.00049 0.00031 2.72912 R5 2.86188 -0.00004 0.00001 -0.00025 -0.00023 2.86166 R6 2.09133 0.00019 -0.00015 0.00065 0.00050 2.09183 R7 2.93715 -0.00001 -0.00041 -0.00011 -0.00053 2.93663 R8 2.93748 -0.00042 0.00049 -0.00235 -0.00186 2.93562 R9 2.86180 -0.00006 -0.00001 -0.00023 -0.00024 2.86156 R10 2.09146 0.00016 -0.00013 0.00055 0.00042 2.09188 R11 2.93646 0.00017 -0.00021 0.00079 0.00058 2.93704 R12 2.09007 0.00007 -0.00001 0.00016 0.00015 2.09022 R13 2.72883 0.00004 -0.00020 0.00039 0.00019 2.72901 R14 2.03718 0.00007 -0.00002 0.00028 0.00026 2.03744 R15 2.53511 -0.00022 0.00031 -0.00053 -0.00021 2.53490 R16 2.03713 0.00008 -0.00001 0.00029 0.00028 2.03742 R17 2.08686 0.00007 -0.00004 0.00019 0.00015 2.08702 R18 2.08436 -0.00011 0.00006 -0.00043 -0.00037 2.08400 R19 2.92303 0.00000 -0.00009 -0.00057 -0.00067 2.92236 R20 2.08678 0.00006 -0.00005 0.00017 0.00012 2.08690 R21 2.08430 -0.00008 0.00008 -0.00040 -0.00032 2.08398 R22 2.07738 -0.00015 0.00057 -0.00109 -0.00051 2.07686 R23 2.07582 -0.00014 -0.00007 -0.00025 -0.00032 2.07550 R24 2.72148 0.00004 -0.00050 0.00050 0.00000 2.72149 R25 2.72062 0.00008 -0.00044 0.00074 0.00030 2.72092 A1 1.91469 -0.00008 0.00036 -0.00042 -0.00007 1.91462 A2 1.95470 0.00008 -0.00009 0.00032 0.00024 1.95493 A3 1.94801 0.00002 -0.00083 0.00170 0.00085 1.94885 A4 1.99695 -0.00008 0.00056 -0.00275 -0.00220 1.99475 A5 1.83221 -0.00001 0.00010 -0.00006 0.00009 1.83229 A6 1.81158 0.00009 -0.00019 0.00143 0.00123 1.81281 A7 1.90045 -0.00002 -0.00048 0.00226 0.00178 1.90223 A8 1.92596 0.00004 0.00019 0.00043 0.00062 1.92658 A9 1.84972 0.00009 0.00000 0.00053 0.00054 1.85026 A10 1.95899 0.00001 0.00009 -0.00032 -0.00023 1.95876 A11 1.87326 -0.00005 0.00021 -0.00198 -0.00177 1.87149 A12 1.95117 -0.00007 -0.00003 -0.00085 -0.00088 1.95028 A13 1.90224 -0.00005 -0.00086 -0.00021 -0.00108 1.90116 A14 1.92570 0.00002 0.00015 0.00036 0.00051 1.92621 A15 1.84947 0.00008 0.00003 0.00056 0.00060 1.85007 A16 1.95890 0.00002 0.00003 -0.00023 -0.00019 1.95870 A17 1.87201 -0.00002 0.00069 0.00018 0.00087 1.87288 A18 1.95127 -0.00004 -0.00005 -0.00062 -0.00068 1.95059 A19 1.91437 0.00004 -0.00012 -0.00025 -0.00038 1.91399 A20 1.99639 -0.00009 0.00048 -0.00162 -0.00114 1.99525 A21 1.83216 -0.00004 0.00003 -0.00008 -0.00001 1.83216 A22 1.95329 0.00007 -0.00031 0.00186 0.00155 1.95484 A23 1.95014 -0.00006 -0.00048 -0.00038 -0.00089 1.94925 A24 1.81207 0.00007 0.00041 0.00036 0.00076 1.81283 A25 2.07633 0.00006 0.00001 0.00042 0.00041 2.07674 A26 2.00122 0.00002 0.00003 -0.00021 -0.00021 2.00101 A27 2.20560 -0.00008 -0.00005 -0.00011 -0.00018 2.20542 A28 2.00099 0.00005 -0.00006 0.00003 -0.00004 2.00095 A29 2.07673 0.00002 0.00006 0.00013 0.00019 2.07692 A30 2.20545 -0.00007 -0.00003 -0.00013 -0.00015 2.20530 A31 1.90708 0.00001 0.00025 -0.00030 -0.00004 1.90704 A32 1.92701 -0.00005 -0.00003 -0.00074 -0.00076 1.92624 A33 1.91811 -0.00005 0.00027 -0.00001 0.00026 1.91837 A34 1.85301 -0.00001 -0.00008 0.00023 0.00015 1.85316 A35 1.92425 0.00002 0.00004 0.00008 0.00012 1.92437 A36 1.93335 0.00008 -0.00046 0.00073 0.00027 1.93363 A37 1.91830 0.00001 -0.00007 -0.00032 -0.00040 1.91790 A38 1.90749 -0.00005 0.00021 -0.00105 -0.00084 1.90665 A39 1.92648 -0.00005 0.00010 -0.00007 0.00003 1.92652 A40 1.92446 0.00001 0.00006 -0.00029 -0.00023 1.92423 A41 1.93305 0.00007 -0.00029 0.00138 0.00109 1.93414 A42 1.85303 0.00001 -0.00001 0.00035 0.00034 1.85338 A43 2.02507 0.00000 -0.00002 -0.00017 -0.00019 2.02489 A44 1.91316 0.00019 -0.00023 0.00211 0.00185 1.91501 A45 1.91800 -0.00023 0.00060 -0.00239 -0.00181 1.91619 A46 1.87353 -0.00008 -0.00007 -0.00094 -0.00104 1.87249 A47 1.87150 0.00008 -0.00044 0.00105 0.00058 1.87208 A48 1.85456 0.00004 0.00016 0.00039 0.00067 1.85523 A49 1.89998 -0.00003 -0.00019 0.00108 0.00104 1.90102 A50 1.89999 0.00005 -0.00023 0.00105 0.00097 1.90096 D1 -0.93821 -0.00001 -0.00033 -0.00027 -0.00061 -0.93882 D2 -3.09567 -0.00004 -0.00024 -0.00168 -0.00192 -3.09760 D3 1.07207 -0.00003 -0.00031 -0.00122 -0.00153 1.07054 D4 3.10771 0.00011 -0.00129 0.00348 0.00219 3.10990 D5 0.95025 0.00008 -0.00120 0.00207 0.00087 0.95112 D6 -1.16519 0.00009 -0.00127 0.00253 0.00126 -1.16393 D7 1.08502 -0.00007 -0.00047 0.00040 -0.00005 1.08498 D8 -1.07244 -0.00009 -0.00038 -0.00101 -0.00136 -1.07380 D9 3.09530 -0.00009 -0.00045 -0.00055 -0.00097 3.09433 D10 -0.00096 0.00005 0.00036 0.00253 0.00289 0.00193 D11 -2.21201 -0.00001 0.00050 0.00151 0.00201 -2.21000 D12 2.09669 -0.00002 -0.00025 0.00191 0.00165 2.09834 D13 2.21270 0.00002 0.00098 0.00044 0.00142 2.21412 D14 0.00165 -0.00004 0.00112 -0.00059 0.00053 0.00219 D15 -1.97283 -0.00005 0.00037 -0.00018 0.00018 -1.97266 D16 -2.09628 0.00008 0.00109 0.00078 0.00188 -2.09440 D17 1.97585 0.00002 0.00124 -0.00025 0.00099 1.97685 D18 0.00136 0.00001 0.00048 0.00016 0.00064 0.00200 D19 -1.81462 0.00009 -0.00098 -0.00327 -0.00424 -1.81886 D20 0.25842 -0.00001 -0.00092 -0.00292 -0.00383 0.25459 D21 2.36013 -0.00007 -0.00033 -0.00540 -0.00572 2.35441 D22 -2.15745 0.00009 0.00238 0.00379 0.00618 -2.15127 D23 0.99314 -0.00009 -0.00116 -0.00701 -0.00816 0.98498 D24 -0.01977 0.00013 0.00234 0.00571 0.00806 -0.01171 D25 3.13082 -0.00005 -0.00120 -0.00508 -0.00628 3.12453 D26 2.13075 0.00002 0.00251 0.00307 0.00557 2.13632 D27 -1.00185 -0.00016 -0.00104 -0.00773 -0.00877 -1.01062 D28 -1.07316 0.00000 0.00009 -0.00177 -0.00167 -1.07483 D29 3.09583 0.00001 -0.00007 -0.00054 -0.00061 3.09523 D30 1.06408 0.00006 -0.00025 -0.00030 -0.00055 1.06353 D31 0.95559 0.00000 -0.00036 0.00016 -0.00020 0.95538 D32 -1.15861 0.00001 -0.00052 0.00139 0.00087 -1.15774 D33 3.09283 0.00006 -0.00070 0.00163 0.00093 3.09375 D34 3.11092 -0.00007 -0.00012 -0.00215 -0.00227 3.10865 D35 0.99672 -0.00005 -0.00028 -0.00092 -0.00120 0.99552 D36 -1.03503 -0.00001 -0.00046 -0.00068 -0.00114 -1.03617 D37 0.93815 -0.00002 0.00047 -0.00096 -0.00048 0.93766 D38 -3.10986 -0.00005 0.00077 -0.00187 -0.00110 -3.11096 D39 -1.08609 0.00004 0.00079 -0.00048 0.00028 -1.08581 D40 3.09652 -0.00002 0.00002 -0.00114 -0.00111 3.09540 D41 -0.95149 -0.00005 0.00033 -0.00206 -0.00173 -0.95322 D42 1.07228 0.00005 0.00034 -0.00067 -0.00035 1.07193 D43 -1.07140 -0.00002 0.00006 -0.00135 -0.00128 -1.07268 D44 1.16378 -0.00004 0.00037 -0.00227 -0.00190 1.16188 D45 -3.09564 0.00005 0.00038 -0.00087 -0.00052 -3.09616 D46 -0.98484 -0.00016 -0.00191 -0.00646 -0.00838 -0.99322 D47 2.15055 0.00000 0.00243 -0.00059 0.00184 2.15239 D48 -3.12337 -0.00016 -0.00151 -0.00662 -0.00814 -3.13150 D49 0.01202 0.00000 0.00283 -0.00075 0.00208 0.01410 D50 1.01010 -0.00010 -0.00194 -0.00581 -0.00776 1.00234 D51 -2.13770 0.00005 0.00239 0.00006 0.00246 -2.13524 D52 -3.09445 -0.00001 0.00007 -0.00151 -0.00144 -3.09589 D53 -1.06266 -0.00004 0.00010 -0.00183 -0.00173 -1.06439 D54 1.07518 -0.00001 -0.00031 -0.00141 -0.00172 1.07346 D55 1.15866 0.00002 0.00072 -0.00163 -0.00091 1.15775 D56 -3.09274 -0.00001 0.00075 -0.00195 -0.00120 -3.09394 D57 -0.95490 0.00001 0.00034 -0.00153 -0.00119 -0.95609 D58 -0.99576 0.00003 0.00024 -0.00107 -0.00083 -0.99659 D59 1.03603 0.00000 0.00027 -0.00139 -0.00112 1.03492 D60 -3.10931 0.00003 -0.00014 -0.00097 -0.00111 -3.11042 D61 -0.26077 0.00000 0.00013 0.00269 0.00281 -0.25796 D62 1.81298 -0.00001 -0.00025 0.00215 0.00189 1.81487 D63 -2.36204 0.00009 -0.00062 0.00439 0.00375 -2.35829 D64 -0.00580 0.00017 0.00198 0.00961 0.01159 0.00580 D65 -3.14065 0.00000 -0.00273 0.00324 0.00050 -3.14015 D66 -3.13762 -0.00003 -0.00187 -0.00212 -0.00399 3.14158 D67 0.01072 -0.00020 -0.00659 -0.00850 -0.01508 -0.00437 D68 -0.00163 0.00003 0.00037 0.00278 0.00315 0.00152 D69 2.10235 -0.00002 0.00063 0.00108 0.00170 2.10405 D70 -2.13497 0.00004 0.00048 0.00217 0.00265 -2.13232 D71 -2.10484 0.00004 -0.00014 0.00310 0.00296 -2.10188 D72 -0.00086 -0.00001 0.00012 0.00140 0.00152 0.00065 D73 2.04500 0.00005 -0.00003 0.00249 0.00246 2.04746 D74 2.13245 -0.00001 0.00021 0.00233 0.00254 2.13500 D75 -2.04676 -0.00006 0.00047 0.00063 0.00110 -2.04566 D76 -0.00089 0.00000 0.00032 0.00172 0.00204 0.00115 D77 1.64613 -0.00014 0.00167 0.00323 0.00491 1.65104 D78 -2.42356 -0.00007 0.00145 0.00377 0.00519 -2.41837 D79 -0.42557 0.00001 0.00099 0.00473 0.00570 -0.41987 D80 -1.64199 -0.00011 -0.00079 -0.00608 -0.00688 -1.64887 D81 2.42590 -0.00001 -0.00086 -0.00501 -0.00585 2.42005 D82 0.42652 0.00002 -0.00066 -0.00461 -0.00525 0.42127 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.015067 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-1.025338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983610 2.299490 -1.675356 2 6 0 0.540779 2.988897 -0.355394 3 6 0 -0.921976 0.875304 -0.775332 4 6 0 0.109739 1.034149 -1.925804 5 1 0 2.073441 2.111920 -1.699668 6 1 0 0.688636 0.106821 -2.094289 7 6 0 -0.949160 3.253281 -0.413352 8 1 0 -1.306175 4.262424 -0.284445 9 6 0 -1.702260 2.165313 -0.633688 10 1 0 -2.777268 2.137114 -0.711016 11 1 0 -1.580682 0.006289 -0.965898 12 1 0 1.124245 3.914838 -0.189434 13 6 0 -0.089590 0.693287 0.524511 14 1 0 -0.774004 0.527629 1.375296 15 1 0 0.538295 -0.210631 0.454745 16 6 0 0.779932 1.947718 0.773170 17 1 0 0.525918 2.401922 1.747202 18 1 0 1.848199 1.679505 0.828195 19 6 0 -0.406899 2.667066 -3.530045 20 1 0 -1.298434 3.215847 -3.195582 21 1 0 -0.180683 2.723860 -4.603304 22 8 0 0.752417 3.145920 -2.822435 23 8 0 -0.538022 1.273087 -3.194201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553603 0.000000 3 C 2.543542 2.604472 0.000000 4 C 1.558032 2.544213 1.553465 0.000000 5 H 1.106121 2.219282 3.369887 2.251411 0.000000 6 H 2.251735 3.369269 2.219073 1.106095 2.468568 7 C 2.497594 1.514323 2.405523 2.886750 3.477561 8 H 3.321274 2.244581 3.444004 3.888526 4.248450 9 C 2.883917 2.405610 1.514275 2.496485 3.923657 10 H 3.885939 3.444044 2.244640 3.320700 4.950499 11 H 3.512506 3.710696 1.106976 2.198963 4.280737 12 H 2.199339 1.106951 3.710668 3.513199 2.536197 13 C 2.927637 2.537995 1.554217 2.481927 3.411479 14 H 3.941469 3.283562 2.183569 3.454681 4.480326 15 H 3.322099 3.300502 2.196528 2.720322 3.520285 16 C 2.482037 1.553997 2.538587 2.927153 2.795542 17 H 3.454544 2.183042 3.284834 3.941443 3.789437 18 H 2.720232 2.196529 3.300289 3.320126 2.574452 19 C 2.347019 3.328675 3.326283 2.346683 3.132180 20 H 2.891111 3.391294 3.387842 2.890518 3.850449 21 H 3.179394 4.316884 4.315094 3.179382 3.726479 22 O 1.444190 2.481076 3.485673 2.382553 2.018630 23 O 2.382385 3.488071 2.481246 1.444132 3.123621 6 7 8 9 10 6 H 0.000000 7 C 3.925320 0.000000 8 H 4.952155 1.078168 0.000000 9 C 3.476655 1.341411 2.162575 0.000000 10 H 4.248296 2.162502 2.619737 1.078155 0.000000 11 H 2.536371 3.353668 4.319077 2.187814 2.457071 12 H 4.280095 2.187876 2.456986 3.353703 4.319045 13 C 2.794224 2.858673 3.856582 2.471637 3.291622 14 H 3.788722 3.264830 4.121485 2.753123 3.310016 15 H 2.573121 3.868436 4.894557 3.442366 4.226566 16 C 3.408747 2.470241 3.290632 2.861447 3.859061 17 H 4.477836 2.751119 3.308417 3.269465 4.126015 18 H 3.515513 3.441427 4.226051 3.870255 4.896276 19 C 3.133120 3.217371 3.726633 3.212258 3.721078 20 H 3.850628 2.804318 3.093559 2.798213 3.086047 21 H 3.728238 4.292615 4.720853 4.287775 4.715552 22 O 3.125761 2.951368 3.453372 3.431857 4.234909 23 O 2.018582 3.438507 4.241801 2.950889 3.453545 11 12 13 14 15 11 H 0.000000 12 H 4.816252 0.000000 13 C 2.217350 3.515892 0.000000 14 H 2.530556 4.186276 1.104401 0.000000 15 H 2.560340 4.216372 1.102803 1.764814 0.000000 16 C 3.516533 2.216916 1.546446 2.189503 2.195052 17 H 4.187807 2.529321 2.189350 2.311079 2.914795 18 H 4.216117 2.560544 2.195421 2.915834 2.329791 19 C 3.877158 3.880853 4.520609 5.364170 5.005305 20 H 3.918217 3.923632 4.654429 5.328646 5.332843 21 H 4.751411 4.754315 5.515977 6.396805 5.891691 22 O 4.329823 2.768066 4.233961 5.177485 4.695976 23 O 2.767174 4.332505 3.790261 4.635914 4.083465 16 17 18 19 20 16 C 0.000000 17 H 1.104338 0.000000 18 H 1.102796 1.764904 0.000000 19 C 4.521470 5.365611 5.005496 0.000000 20 H 4.656045 5.331214 5.334082 1.099028 0.000000 21 H 5.516489 6.397800 5.891368 1.098309 1.863625 22 O 3.790095 4.635344 4.083896 1.440148 2.085694 23 O 4.234639 5.179160 4.694560 1.439847 2.086276 21 22 23 21 H 0.000000 22 O 2.054338 0.000000 23 O 2.053777 2.304549 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.427608 0.778348 -0.802355 2 6 0 0.726119 1.302123 0.096674 3 6 0 0.722965 -1.302343 0.101258 4 6 0 -0.428546 -0.779683 -0.801018 5 1 0 -0.406230 1.232494 -1.810719 6 1 0 -0.405515 -1.236073 -1.808304 7 6 0 0.605936 0.673094 1.468918 8 1 0 0.529518 1.313926 2.332597 9 6 0 0.600219 -0.668303 1.470913 10 1 0 0.522125 -1.305798 2.336892 11 1 0 0.703698 -2.408143 0.148498 12 1 0 0.709429 2.408098 0.140064 13 6 0 2.039166 -0.775690 -0.535799 14 1 0 2.900854 -1.157368 0.039976 15 1 0 2.154669 -1.169792 -1.559281 16 6 0 2.040483 0.770750 -0.539720 17 1 0 2.903195 1.153701 0.033552 18 1 0 2.155454 1.159991 -1.565113 19 6 0 -2.328519 0.000944 0.333725 20 1 0 -2.116095 0.001148 1.412028 21 1 0 -3.390032 0.001824 0.051813 22 8 0 -1.721436 1.152933 -0.281416 23 8 0 -1.723859 -1.151614 -0.282031 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0272856 1.1683674 1.0610092 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9925433122 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000435 0.000006 0.000510 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.114053126141 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 0.9970 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 0.000073001 0.000290637 0.000003026 2 6 -0.000006424 -0.000006837 -0.000083117 3 6 0.000032201 0.000024894 -0.000344202 4 6 -0.000161279 -0.000113366 -0.000056854 5 1 -0.000003308 -0.000055581 0.000027039 6 1 0.000072315 0.000030493 0.000001812 7 6 -0.000012325 0.000080497 -0.000705667 8 1 -0.000043541 -0.000024676 0.000092778 9 6 -0.000009734 0.000018930 0.000499938 10 1 -0.000002958 0.000034164 -0.000062393 11 1 -0.000074658 -0.000078920 0.000084550 12 1 0.000036787 0.000088569 0.000044610 13 6 0.000058492 -0.000160015 0.000085931 14 1 -0.000051130 -0.000013144 -0.000004596 15 1 -0.000047535 -0.000033432 -0.000014831 16 6 0.000108656 -0.000101156 0.000144525 17 1 0.000019377 0.000044369 0.000081564 18 1 -0.000006306 0.000027086 0.000003950 19 6 0.000139682 0.000011563 0.000128000 20 1 0.000026367 -0.000082935 0.000070413 21 1 -0.000028612 0.000038961 0.000018025 22 8 -0.000066075 -0.000028560 -0.000041425 23 8 -0.000052992 0.000008461 0.000026925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705667 RMS 0.000133383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264711 RMS 0.000059377 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 DE= -4.25D-06 DEPred=-1.03D-05 R= 4.15D-01 Trust test= 4.15D-01 RLast= 3.69D-02 DXMaxT set to 6.06D-01 ITU= 0 1 -1 1 0 -1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00450 0.00584 0.00689 0.00741 0.01168 Eigenvalues --- 0.02095 0.02293 0.02758 0.03158 0.03706 Eigenvalues --- 0.04035 0.04538 0.04645 0.04741 0.04916 Eigenvalues --- 0.05057 0.05122 0.05592 0.06179 0.06734 Eigenvalues --- 0.06921 0.07654 0.07965 0.08021 0.08201 Eigenvalues --- 0.08408 0.08942 0.09123 0.09715 0.10234 Eigenvalues --- 0.10866 0.11217 0.12277 0.15951 0.15999 Eigenvalues --- 0.16593 0.18461 0.20252 0.24155 0.25619 Eigenvalues --- 0.25804 0.26707 0.27291 0.27581 0.27645 Eigenvalues --- 0.28607 0.28710 0.30107 0.30586 0.31262 Eigenvalues --- 0.31363 0.31467 0.31554 0.31579 0.31582 Eigenvalues --- 0.31583 0.31595 0.31663 0.32150 0.32403 Eigenvalues --- 0.34035 0.50484 0.65385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.70574373D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68567 0.42800 -0.01219 -0.14367 0.04219 Iteration 1 RMS(Cart)= 0.00219026 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93588 -0.00013 -0.00013 -0.00049 -0.00062 2.93526 R2 2.94425 0.00014 0.00032 0.00059 0.00091 2.94516 R3 2.09027 0.00001 0.00004 -0.00008 -0.00004 2.09023 R4 2.72912 -0.00011 0.00005 -0.00012 -0.00007 2.72905 R5 2.86166 0.00007 0.00018 -0.00008 0.00010 2.86175 R6 2.09183 0.00010 0.00001 0.00038 0.00039 2.09223 R7 2.93663 0.00026 0.00066 0.00008 0.00074 2.93737 R8 2.93562 -0.00004 0.00032 -0.00065 -0.00032 2.93530 R9 2.86156 0.00007 0.00021 -0.00009 0.00013 2.86169 R10 2.09188 0.00009 0.00003 0.00032 0.00035 2.09223 R11 2.93704 0.00012 0.00019 0.00008 0.00027 2.93732 R12 2.09022 0.00001 0.00000 0.00010 0.00010 2.09031 R13 2.72901 -0.00011 -0.00001 0.00000 0.00000 2.72901 R14 2.03744 0.00000 -0.00008 0.00016 0.00009 2.03753 R15 2.53490 -0.00005 -0.00014 0.00004 -0.00010 2.53480 R16 2.03742 0.00001 -0.00009 0.00020 0.00011 2.03752 R17 2.08702 0.00003 0.00004 0.00008 0.00011 2.08713 R18 2.08400 0.00000 0.00012 -0.00026 -0.00014 2.08386 R19 2.92236 0.00018 0.00062 -0.00045 0.00016 2.92252 R20 2.08690 0.00009 0.00006 0.00016 0.00022 2.08711 R21 2.08398 -0.00001 0.00009 -0.00023 -0.00014 2.08384 R22 2.07686 -0.00004 -0.00034 0.00011 -0.00023 2.07664 R23 2.07550 -0.00002 0.00019 -0.00052 -0.00033 2.07517 R24 2.72149 -0.00011 0.00046 -0.00074 -0.00027 2.72121 R25 2.72092 -0.00002 0.00027 -0.00022 0.00005 2.72097 A1 1.91462 0.00002 -0.00018 -0.00027 -0.00045 1.91417 A2 1.95493 0.00004 -0.00018 0.00069 0.00051 1.95544 A3 1.94885 -0.00010 0.00012 -0.00006 0.00006 1.94891 A4 1.99475 -0.00004 0.00043 -0.00101 -0.00058 1.99417 A5 1.83229 0.00002 -0.00007 -0.00029 -0.00035 1.83194 A6 1.81281 0.00006 -0.00011 0.00095 0.00084 1.81365 A7 1.90223 -0.00010 -0.00030 -0.00046 -0.00077 1.90147 A8 1.92658 0.00001 -0.00032 0.00069 0.00037 1.92694 A9 1.85026 0.00004 -0.00017 0.00044 0.00027 1.85053 A10 1.95876 0.00001 -0.00003 -0.00015 -0.00018 1.95858 A11 1.87149 0.00006 0.00048 0.00024 0.00072 1.87222 A12 1.95028 -0.00001 0.00035 -0.00074 -0.00039 1.94989 A13 1.90116 -0.00008 0.00074 -0.00029 0.00046 1.90162 A14 1.92621 0.00007 -0.00015 0.00085 0.00070 1.92691 A15 1.85007 0.00004 -0.00023 0.00058 0.00035 1.85042 A16 1.95870 0.00001 0.00000 -0.00014 -0.00014 1.95857 A17 1.87288 0.00002 -0.00056 -0.00016 -0.00072 1.87215 A18 1.95059 -0.00007 0.00019 -0.00083 -0.00064 1.94995 A19 1.91399 0.00001 0.00019 0.00009 0.00028 1.91428 A20 1.99525 -0.00005 0.00021 -0.00108 -0.00087 1.99437 A21 1.83216 0.00001 -0.00007 -0.00022 -0.00027 1.83189 A22 1.95484 0.00005 -0.00037 0.00088 0.00051 1.95536 A23 1.94925 -0.00007 0.00043 -0.00067 -0.00025 1.94900 A24 1.81283 0.00005 -0.00038 0.00091 0.00053 1.81337 A25 2.07674 0.00003 -0.00011 0.00039 0.00029 2.07703 A26 2.00101 0.00002 0.00007 -0.00009 -0.00002 2.00100 A27 2.20542 -0.00005 0.00003 -0.00030 -0.00026 2.20516 A28 2.00095 0.00003 0.00008 -0.00001 0.00008 2.00103 A29 2.07692 0.00001 -0.00009 0.00022 0.00014 2.07706 A30 2.20530 -0.00004 0.00000 -0.00021 -0.00021 2.20510 A31 1.90704 -0.00003 -0.00018 -0.00026 -0.00045 1.90660 A32 1.92624 -0.00002 0.00023 -0.00030 -0.00007 1.92617 A33 1.91837 -0.00001 -0.00027 -0.00007 -0.00034 1.91803 A34 1.85316 -0.00001 -0.00008 0.00014 0.00006 1.85322 A35 1.92437 0.00001 0.00000 0.00005 0.00005 1.92442 A36 1.93363 0.00005 0.00031 0.00044 0.00074 1.93437 A37 1.91790 -0.00005 0.00009 0.00011 0.00020 1.91811 A38 1.90665 0.00002 0.00011 -0.00018 -0.00007 1.90658 A39 1.92652 0.00000 -0.00007 -0.00037 -0.00044 1.92608 A40 1.92423 0.00002 0.00010 0.00011 0.00021 1.92444 A41 1.93414 0.00004 -0.00005 0.00024 0.00019 1.93433 A42 1.85338 -0.00002 -0.00019 0.00007 -0.00012 1.85326 A43 2.02489 0.00003 0.00002 0.00021 0.00023 2.02512 A44 1.91501 -0.00002 -0.00078 0.00137 0.00059 1.91560 A45 1.91619 -0.00010 -0.00030 -0.00063 -0.00094 1.91525 A46 1.87249 -0.00004 0.00087 -0.00099 -0.00013 1.87237 A47 1.87208 -0.00001 0.00057 0.00001 0.00057 1.87265 A48 1.85523 0.00016 -0.00038 -0.00001 -0.00035 1.85488 A49 1.90102 -0.00009 -0.00082 0.00001 -0.00076 1.90026 A50 1.90096 -0.00011 -0.00068 -0.00002 -0.00065 1.90032 D1 -0.93882 -0.00003 0.00036 -0.00012 0.00024 -0.93858 D2 -3.09760 0.00002 0.00082 -0.00007 0.00074 -3.09685 D3 1.07054 0.00000 0.00069 0.00017 0.00085 1.07139 D4 3.10990 -0.00003 0.00007 0.00091 0.00098 3.11088 D5 0.95112 0.00003 0.00053 0.00096 0.00148 0.95260 D6 -1.16393 0.00001 0.00039 0.00120 0.00159 -1.16234 D7 1.08498 -0.00006 0.00024 -0.00068 -0.00044 1.08454 D8 -1.07380 -0.00001 0.00069 -0.00063 0.00007 -1.07374 D9 3.09433 -0.00002 0.00056 -0.00040 0.00017 3.09451 D10 0.00193 -0.00002 -0.00103 -0.00069 -0.00173 0.00021 D11 -2.21000 -0.00005 -0.00086 -0.00112 -0.00197 -2.21197 D12 2.09834 -0.00009 -0.00047 -0.00156 -0.00203 2.09631 D13 2.21412 0.00002 -0.00109 -0.00079 -0.00187 2.21225 D14 0.00219 -0.00002 -0.00091 -0.00121 -0.00212 0.00007 D15 -1.97266 -0.00005 -0.00052 -0.00165 -0.00218 -1.97483 D16 -2.09440 0.00008 -0.00104 -0.00032 -0.00136 -2.09576 D17 1.97685 0.00004 -0.00087 -0.00074 -0.00161 1.97524 D18 0.00200 0.00001 -0.00048 -0.00118 -0.00166 0.00034 D19 -1.81886 0.00002 0.00278 0.00218 0.00495 -1.81391 D20 0.25459 0.00000 0.00259 0.00164 0.00423 0.25882 D21 2.35441 -0.00001 0.00300 0.00080 0.00380 2.35821 D22 -2.15127 0.00001 -0.00187 0.00126 -0.00061 -2.15188 D23 0.98498 0.00015 0.00304 0.00154 0.00459 0.98957 D24 -0.01171 -0.00004 -0.00251 0.00170 -0.00081 -0.01252 D25 3.12453 0.00009 0.00240 0.00199 0.00439 3.12892 D26 2.13632 -0.00002 -0.00176 0.00084 -0.00092 2.13540 D27 -1.01062 0.00012 0.00315 0.00113 0.00428 -1.00634 D28 -1.07483 0.00003 0.00042 0.00031 0.00072 -1.07411 D29 3.09523 0.00002 0.00017 0.00021 0.00038 3.09560 D30 1.06353 0.00004 0.00037 0.00044 0.00081 1.06434 D31 0.95538 -0.00005 0.00021 0.00010 0.00032 0.95570 D32 -1.15774 -0.00005 -0.00004 0.00001 -0.00003 -1.15777 D33 3.09375 -0.00004 0.00017 0.00024 0.00040 3.09415 D34 3.10865 0.00000 0.00072 -0.00039 0.00033 3.10898 D35 0.99552 -0.00001 0.00047 -0.00049 -0.00001 0.99551 D36 -1.03617 0.00001 0.00068 -0.00026 0.00042 -1.03575 D37 0.93766 0.00001 -0.00015 0.00066 0.00051 0.93818 D38 -3.11096 -0.00001 -0.00001 -0.00001 -0.00002 -3.11098 D39 -1.08581 0.00003 -0.00044 0.00127 0.00082 -1.08499 D40 3.09540 0.00002 0.00025 0.00086 0.00111 3.09652 D41 -0.95322 -0.00001 0.00040 0.00018 0.00058 -0.95264 D42 1.07193 0.00004 -0.00004 0.00146 0.00142 1.07335 D43 -1.07268 -0.00001 0.00026 0.00069 0.00095 -1.07173 D44 1.16188 -0.00003 0.00040 0.00002 0.00042 1.16230 D45 -3.09616 0.00002 -0.00003 0.00130 0.00126 -3.09490 D46 -0.99322 0.00008 0.00352 0.00064 0.00416 -0.98906 D47 2.15239 -0.00001 0.00026 -0.00088 -0.00062 2.15177 D48 -3.13150 0.00004 0.00318 -0.00014 0.00304 -3.12847 D49 0.01410 -0.00005 -0.00007 -0.00167 -0.00174 0.01236 D50 1.00234 0.00010 0.00333 0.00109 0.00442 1.00676 D51 -2.13524 0.00001 0.00008 -0.00043 -0.00035 -2.13560 D52 -3.09589 -0.00003 0.00043 -0.00022 0.00021 -3.09568 D53 -1.06439 -0.00006 0.00036 -0.00038 -0.00002 -1.06441 D54 1.07346 -0.00002 0.00072 -0.00008 0.00064 1.07410 D55 1.15775 0.00003 -0.00005 -0.00010 -0.00014 1.15760 D56 -3.09394 -0.00001 -0.00012 -0.00025 -0.00038 -3.09431 D57 -0.95609 0.00004 0.00024 0.00005 0.00029 -0.95580 D58 -0.99659 0.00004 0.00022 0.00071 0.00093 -0.99566 D59 1.03492 0.00001 0.00014 0.00055 0.00069 1.03561 D60 -3.11042 0.00005 0.00050 0.00086 0.00136 -3.10907 D61 -0.25796 0.00000 -0.00182 0.00037 -0.00145 -0.25941 D62 1.81487 -0.00002 -0.00141 0.00000 -0.00141 1.81346 D63 -2.35829 0.00003 -0.00186 0.00126 -0.00060 -2.35888 D64 0.00580 -0.00014 -0.00449 -0.00155 -0.00605 -0.00025 D65 -3.14015 -0.00004 -0.00096 0.00010 -0.00086 -3.14101 D66 3.14158 0.00001 0.00084 -0.00124 -0.00040 3.14118 D67 -0.00437 0.00011 0.00438 0.00041 0.00479 0.00042 D68 0.00152 -0.00002 -0.00114 -0.00037 -0.00151 0.00001 D69 2.10405 -0.00002 -0.00089 -0.00045 -0.00133 2.10272 D70 -2.13232 -0.00001 -0.00109 -0.00014 -0.00123 -2.13355 D71 -2.10188 0.00001 -0.00075 -0.00003 -0.00078 -2.10265 D72 0.00065 0.00002 -0.00049 -0.00011 -0.00059 0.00006 D73 2.04746 0.00003 -0.00069 0.00020 -0.00049 2.04697 D74 2.13500 -0.00002 -0.00083 -0.00050 -0.00133 2.13366 D75 -2.04566 -0.00001 -0.00057 -0.00058 -0.00115 -2.04681 D76 0.00115 0.00000 -0.00077 -0.00028 -0.00105 0.00010 D77 1.65104 -0.00008 -0.00481 -0.00157 -0.00637 1.64467 D78 -2.41837 -0.00009 -0.00471 -0.00107 -0.00578 -2.42415 D79 -0.41987 -0.00004 -0.00381 -0.00153 -0.00536 -0.42523 D80 -1.64887 0.00004 0.00481 -0.00059 0.00422 -1.64465 D81 2.42005 0.00007 0.00460 -0.00044 0.00416 2.42421 D82 0.42127 0.00005 0.00350 0.00069 0.00421 0.42548 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.014852 0.001800 NO RMS Displacement 0.002191 0.001200 NO Predicted change in Energy=-3.959717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985071 2.298585 -1.675624 2 6 0 0.541061 2.988709 -0.356819 3 6 0 -0.921488 0.874693 -0.775760 4 6 0 0.110012 1.033498 -1.926198 5 1 0 2.074617 2.109326 -1.698592 6 1 0 0.689092 0.106328 -2.095255 7 6 0 -0.948764 3.253350 -0.417792 8 1 0 -1.306181 4.262498 -0.289652 9 6 0 -1.701979 2.164574 -0.633375 10 1 0 -2.777025 2.136464 -0.710991 11 1 0 -1.580424 0.005415 -0.965407 12 1 0 1.124339 3.914949 -0.190479 13 6 0 -0.089371 0.693021 0.524477 14 1 0 -0.774420 0.527238 1.374804 15 1 0 0.538576 -0.210789 0.455006 16 6 0 0.779068 1.948288 0.773223 17 1 0 0.523624 2.403365 1.746603 18 1 0 1.847418 1.681045 0.829791 19 6 0 -0.407352 2.668371 -3.527446 20 1 0 -1.297376 3.216134 -3.187723 21 1 0 -0.185519 2.727999 -4.601288 22 8 0 0.755212 3.144270 -2.823475 23 8 0 -0.538134 1.273720 -3.194154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553274 0.000000 3 C 2.544050 2.604540 0.000000 4 C 1.558513 2.543935 1.553293 0.000000 5 H 1.106100 2.219338 3.369360 2.251418 0.000000 6 H 2.251596 3.369301 2.219328 1.106145 2.467595 7 C 2.496685 1.514375 2.405597 2.885141 3.477078 8 H 3.320799 2.244851 3.444055 3.887201 4.248653 9 C 2.885217 2.405599 1.514343 2.496805 3.924336 10 H 3.887179 3.444046 2.244834 3.320880 4.951214 11 H 3.513517 3.710946 1.107161 2.199465 4.280576 12 H 2.199474 1.107160 3.710946 3.513452 2.537264 13 C 2.927918 2.538564 1.554362 2.482234 3.410396 14 H 3.941902 3.284485 2.183410 3.454726 4.479484 15 H 3.322033 3.300887 2.196553 2.720671 3.518571 16 C 2.482337 1.554387 2.538473 2.927687 2.795398 17 H 3.454786 2.183418 3.284434 3.941710 3.789644 18 H 2.720681 2.196497 3.300734 3.321652 2.574445 19 C 2.346237 3.324903 3.324664 2.346161 3.133274 20 H 2.887542 3.383133 3.382484 2.887228 3.848749 21 H 3.180281 4.314093 4.314053 3.180374 3.730498 22 O 1.444153 2.480816 3.486465 2.382593 2.019232 23 O 2.382527 3.486591 2.480889 1.444130 3.124326 6 7 8 9 10 6 H 0.000000 7 C 3.924309 0.000000 8 H 4.951269 1.078215 0.000000 9 C 3.477167 1.341357 2.162426 0.000000 10 H 4.248718 2.162391 2.619337 1.078211 0.000000 11 H 2.537212 3.353797 4.319098 2.187919 2.457224 12 H 4.280562 2.187954 2.457245 3.353810 4.319095 13 C 2.795212 2.860369 3.858057 2.471153 3.291412 14 H 3.789504 3.267335 4.123755 2.752094 3.309166 15 H 2.574306 3.869653 4.895707 3.441949 4.226388 16 C 3.410144 2.471256 3.291434 2.860225 3.857991 17 H 4.479244 2.752273 3.309214 3.267204 4.123747 18 H 3.518145 3.441983 4.226375 3.869480 4.895599 19 C 3.133277 3.210183 3.719200 3.210221 3.718964 20 H 3.848433 2.792030 3.081196 2.791805 3.080462 21 H 3.730725 4.284877 4.711769 4.285024 4.711711 22 O 3.124703 2.950041 3.452540 3.434258 4.237329 23 O 2.019026 3.434492 4.237785 2.950550 3.452978 11 12 13 14 15 11 H 0.000000 12 H 4.816712 0.000000 13 C 2.217160 3.516400 0.000000 14 H 2.529532 4.187120 1.104460 0.000000 15 H 2.560172 4.216810 1.102731 1.764843 0.000000 16 C 3.516361 2.217135 1.546530 2.189658 2.195612 17 H 4.187145 2.529432 2.189664 2.311494 2.915861 18 H 4.216702 2.560102 2.195577 2.915878 2.330787 19 C 3.877045 3.877549 4.518982 5.362019 5.004425 20 H 3.915037 3.916187 4.648204 5.321682 5.327663 21 H 4.751616 4.751822 5.515781 6.395610 5.892953 22 O 4.331284 2.768189 4.234468 5.178240 4.695933 23 O 2.768082 4.331509 3.790359 4.635563 4.084047 16 17 18 19 20 16 C 0.000000 17 H 1.104452 0.000000 18 H 1.102720 1.764857 0.000000 19 C 4.519056 5.362139 5.004430 0.000000 20 H 4.648456 5.322049 5.327912 1.098909 0.000000 21 H 5.515772 6.395622 5.892840 1.098135 1.863509 22 O 3.790406 4.635535 4.084151 1.440004 2.085896 23 O 4.234400 5.178272 4.695626 1.439874 2.085536 21 22 23 21 H 0.000000 22 O 2.053990 0.000000 23 O 2.054091 2.304149 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.427865 0.779205 -0.802614 2 6 0 0.724036 1.302309 0.098578 3 6 0 0.723939 -1.302230 0.099143 4 6 0 -0.427792 -0.779308 -0.802403 5 1 0 -0.405028 1.233498 -1.810857 6 1 0 -0.404846 -1.234097 -1.810470 7 6 0 0.601116 0.671010 1.469593 8 1 0 0.523317 1.310200 2.334423 9 6 0 0.601246 -0.670348 1.469874 10 1 0 0.523205 -1.309138 2.334973 11 1 0 0.706463 -2.408305 0.144951 12 1 0 0.706802 2.408406 0.143914 13 6 0 2.040151 -0.773464 -0.536494 14 1 0 2.901614 -1.155837 0.039271 15 1 0 2.156383 -1.165841 -1.560479 16 6 0 2.040195 0.773066 -0.536832 17 1 0 2.901701 1.155657 0.038708 18 1 0 2.156346 1.164947 -1.561006 19 6 0 -2.326001 -0.000101 0.335187 20 1 0 -2.108376 -0.000413 1.412331 21 1 0 -3.388636 0.000116 0.058226 22 8 0 -1.722660 1.152072 -0.282945 23 8 0 -1.722727 -1.152077 -0.283076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270874 1.1689034 1.0615080 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0185060234 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000632 0.000167 -0.000387 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.114057212508 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9970 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 0.000017497 0.000054999 -0.000007826 2 6 0.000012846 0.000066933 -0.000006080 3 6 -0.000040457 -0.000046774 -0.000023857 4 6 -0.000048149 -0.000061985 -0.000047965 5 1 -0.000019913 0.000015836 -0.000025127 6 1 -0.000008384 0.000040221 -0.000004202 7 6 -0.000003397 0.000026786 -0.000002706 8 1 0.000001118 -0.000021350 0.000000727 9 6 -0.000029276 0.000026971 -0.000082735 10 1 0.000014641 0.000000028 0.000022233 11 1 -0.000002174 -0.000001397 0.000026060 12 1 -0.000005890 -0.000003435 0.000023435 13 6 0.000012149 -0.000026037 0.000041775 14 1 -0.000005468 -0.000011135 0.000000599 15 1 0.000002491 -0.000003954 -0.000003937 16 6 0.000025532 -0.000007058 0.000029305 17 1 0.000007028 0.000008564 0.000005780 18 1 0.000012464 -0.000001536 0.000002369 19 6 0.000073392 -0.000006658 0.000023823 20 1 -0.000022982 0.000041535 0.000031691 21 1 -0.000013136 0.000004848 -0.000041686 22 8 0.000009026 -0.000027884 0.000026088 23 8 0.000011042 -0.000067521 0.000012234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082735 RMS 0.000028925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064717 RMS 0.000015900 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 18 DE= -4.09D-06 DEPred=-3.96D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 1.0197D+00 6.4527D-02 Trust test= 1.03D+00 RLast= 2.15D-02 DXMaxT set to 6.06D-01 ITU= 1 0 1 -1 1 0 -1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00454 0.00571 0.00692 0.00741 0.01172 Eigenvalues --- 0.02112 0.02435 0.02784 0.03151 0.03690 Eigenvalues --- 0.04071 0.04499 0.04595 0.04706 0.04919 Eigenvalues --- 0.05056 0.05171 0.05621 0.06210 0.06740 Eigenvalues --- 0.06921 0.07658 0.07966 0.07991 0.08205 Eigenvalues --- 0.08379 0.08974 0.09048 0.09718 0.10296 Eigenvalues --- 0.11055 0.11217 0.12260 0.15950 0.15997 Eigenvalues --- 0.16605 0.18468 0.20263 0.24085 0.25403 Eigenvalues --- 0.25798 0.26561 0.27360 0.27589 0.27673 Eigenvalues --- 0.28349 0.28747 0.30073 0.30748 0.31236 Eigenvalues --- 0.31380 0.31467 0.31555 0.31579 0.31582 Eigenvalues --- 0.31585 0.31595 0.31805 0.32267 0.32417 Eigenvalues --- 0.33686 0.50666 0.65662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.29735118D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99817 -0.01134 0.00143 0.01487 -0.00313 Iteration 1 RMS(Cart)= 0.00034511 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93526 0.00002 0.00001 0.00009 0.00010 2.93536 R2 2.94516 0.00006 -0.00001 0.00033 0.00032 2.94548 R3 2.09023 -0.00002 0.00001 -0.00008 -0.00008 2.09015 R4 2.72905 -0.00005 0.00001 -0.00016 -0.00015 2.72890 R5 2.86175 0.00002 0.00001 0.00002 0.00003 2.86178 R6 2.09223 0.00000 -0.00001 0.00001 0.00000 2.09223 R7 2.93737 0.00005 0.00002 0.00013 0.00016 2.93752 R8 2.93530 0.00002 0.00002 0.00002 0.00004 2.93534 R9 2.86169 0.00003 0.00001 0.00007 0.00008 2.86177 R10 2.09223 0.00000 -0.00001 0.00001 0.00000 2.09223 R11 2.93732 0.00006 0.00001 0.00021 0.00022 2.93754 R12 2.09031 -0.00004 0.00000 -0.00012 -0.00012 2.09019 R13 2.72901 -0.00003 0.00000 -0.00006 -0.00006 2.72895 R14 2.03753 -0.00002 -0.00001 -0.00007 -0.00007 2.03746 R15 2.53480 0.00002 -0.00001 -0.00001 -0.00002 2.53478 R16 2.03752 -0.00002 -0.00001 -0.00005 -0.00006 2.03746 R17 2.08713 0.00001 0.00000 0.00001 0.00001 2.08714 R18 2.08386 0.00000 0.00001 -0.00001 0.00000 2.08386 R19 2.92252 0.00005 0.00005 0.00009 0.00014 2.92266 R20 2.08711 0.00001 0.00000 0.00002 0.00002 2.08713 R21 2.08384 0.00001 0.00001 0.00001 0.00002 2.08386 R22 2.07664 0.00005 -0.00001 0.00015 0.00014 2.07677 R23 2.07517 0.00004 -0.00001 0.00008 0.00007 2.07525 R24 2.72121 -0.00002 0.00002 -0.00008 -0.00006 2.72116 R25 2.72097 0.00005 0.00001 0.00017 0.00018 2.72115 A1 1.91417 0.00000 0.00001 0.00004 0.00005 1.91421 A2 1.95544 0.00001 -0.00003 0.00012 0.00009 1.95552 A3 1.94891 0.00000 0.00008 0.00011 0.00019 1.94910 A4 1.99417 0.00000 0.00005 -0.00009 -0.00004 1.99413 A5 1.83194 0.00000 -0.00004 0.00000 -0.00004 1.83190 A6 1.81365 -0.00001 -0.00006 -0.00020 -0.00025 1.81340 A7 1.90147 -0.00002 0.00003 -0.00008 -0.00005 1.90142 A8 1.92694 0.00001 -0.00004 0.00028 0.00024 1.92719 A9 1.85053 0.00000 -0.00002 -0.00007 -0.00009 1.85044 A10 1.95858 0.00000 0.00000 0.00001 0.00001 1.95859 A11 1.87222 0.00001 -0.00001 0.00003 0.00002 1.87223 A12 1.94989 -0.00001 0.00004 -0.00018 -0.00014 1.94974 A13 1.90162 -0.00002 0.00003 -0.00025 -0.00022 1.90140 A14 1.92691 0.00001 -0.00003 0.00026 0.00023 1.92714 A15 1.85042 0.00000 -0.00003 0.00002 -0.00001 1.85042 A16 1.95857 0.00001 0.00000 0.00002 0.00003 1.95859 A17 1.87215 0.00001 -0.00001 0.00012 0.00011 1.87226 A18 1.94995 -0.00001 0.00002 -0.00018 -0.00015 1.94980 A19 1.91428 0.00000 0.00000 -0.00003 -0.00003 1.91425 A20 1.99437 -0.00001 0.00005 -0.00019 -0.00014 1.99423 A21 1.83189 0.00000 -0.00004 -0.00003 -0.00007 1.83182 A22 1.95536 0.00001 -0.00003 0.00019 0.00016 1.95552 A23 1.94900 0.00000 0.00010 0.00001 0.00010 1.94910 A24 1.81337 0.00000 -0.00007 0.00004 -0.00003 1.81334 A25 2.07703 0.00000 -0.00001 0.00001 0.00000 2.07704 A26 2.00100 0.00001 0.00001 0.00008 0.00008 2.00108 A27 2.20516 -0.00001 0.00000 -0.00009 -0.00009 2.20507 A28 2.00103 0.00000 0.00000 0.00006 0.00007 2.00110 A29 2.07706 0.00000 -0.00001 -0.00001 -0.00001 2.07705 A30 2.20510 -0.00001 0.00000 -0.00006 -0.00006 2.20504 A31 1.90660 0.00000 0.00000 -0.00002 -0.00003 1.90657 A32 1.92617 0.00000 0.00001 -0.00011 -0.00010 1.92607 A33 1.91803 0.00000 0.00000 0.00006 0.00006 1.91808 A34 1.85322 0.00000 -0.00001 -0.00002 -0.00003 1.85318 A35 1.92442 0.00000 0.00001 0.00010 0.00010 1.92452 A36 1.93437 0.00001 0.00001 -0.00001 0.00000 1.93437 A37 1.91811 0.00000 -0.00001 0.00001 0.00000 1.91810 A38 1.90658 0.00000 0.00001 -0.00005 -0.00004 1.90654 A39 1.92608 0.00000 0.00001 -0.00003 -0.00003 1.92605 A40 1.92444 0.00000 0.00001 0.00007 0.00008 1.92452 A41 1.93433 0.00001 0.00000 0.00004 0.00004 1.93437 A42 1.85326 0.00000 -0.00001 -0.00004 -0.00005 1.85321 A43 2.02512 0.00000 0.00004 -0.00005 -0.00002 2.02510 A44 1.91560 -0.00003 0.00001 -0.00031 -0.00031 1.91529 A45 1.91525 0.00001 0.00007 0.00000 0.00006 1.91531 A46 1.87237 0.00001 0.00003 0.00022 0.00024 1.87261 A47 1.87265 -0.00001 0.00000 0.00009 0.00009 1.87274 A48 1.85488 0.00002 -0.00015 0.00008 -0.00007 1.85481 A49 1.90026 0.00000 -0.00015 0.00000 -0.00014 1.90011 A50 1.90032 -0.00003 -0.00015 -0.00005 -0.00019 1.90013 D1 -0.93858 0.00000 0.00002 0.00011 0.00013 -0.93845 D2 -3.09685 0.00000 0.00003 -0.00005 -0.00002 -3.09687 D3 1.07139 0.00000 0.00002 0.00006 0.00008 1.07147 D4 3.11088 -0.00001 -0.00002 0.00010 0.00008 3.11096 D5 0.95260 -0.00001 -0.00001 -0.00005 -0.00007 0.95254 D6 -1.16234 0.00000 -0.00002 0.00005 0.00003 -1.16231 D7 1.08454 0.00000 0.00002 0.00020 0.00022 1.08476 D8 -1.07374 0.00000 0.00003 0.00004 0.00007 -1.07366 D9 3.09451 0.00001 0.00002 0.00015 0.00017 3.09467 D10 0.00021 0.00000 0.00001 -0.00008 -0.00007 0.00013 D11 -2.21197 0.00000 0.00002 -0.00017 -0.00015 -2.21213 D12 2.09631 0.00000 0.00010 -0.00010 0.00000 2.09631 D13 2.21225 0.00001 0.00000 0.00004 0.00005 2.21230 D14 0.00007 0.00001 0.00001 -0.00004 -0.00003 0.00004 D15 -1.97483 0.00001 0.00009 0.00003 0.00012 -1.97472 D16 -2.09576 0.00000 -0.00007 -0.00023 -0.00030 -2.09606 D17 1.97524 -0.00001 -0.00006 -0.00032 -0.00038 1.97486 D18 0.00034 0.00000 0.00002 -0.00025 -0.00023 0.00011 D19 -1.81391 0.00000 0.00057 0.00010 0.00067 -1.81324 D20 0.25882 0.00001 0.00060 0.00021 0.00081 0.25962 D21 2.35821 0.00000 0.00061 0.00002 0.00063 2.35884 D22 -2.15188 0.00000 0.00014 -0.00063 -0.00050 -2.15237 D23 0.98957 0.00000 -0.00004 -0.00030 -0.00033 0.98923 D24 -0.01252 0.00000 0.00011 -0.00032 -0.00021 -0.01273 D25 3.12892 0.00001 -0.00007 0.00002 -0.00005 3.12887 D26 2.13540 0.00000 0.00015 -0.00052 -0.00037 2.13503 D27 -1.00634 0.00001 -0.00002 -0.00019 -0.00021 -1.00655 D28 -1.07411 0.00000 -0.00001 -0.00005 -0.00006 -1.07417 D29 3.09560 0.00000 -0.00001 -0.00011 -0.00013 3.09548 D30 1.06434 0.00001 -0.00001 -0.00002 -0.00003 1.06431 D31 0.95570 -0.00002 0.00001 -0.00016 -0.00015 0.95555 D32 -1.15777 -0.00001 0.00001 -0.00022 -0.00022 -1.15799 D33 3.09415 -0.00001 0.00001 -0.00013 -0.00012 3.09403 D34 3.10898 -0.00001 0.00003 -0.00024 -0.00021 3.10877 D35 0.99551 -0.00001 0.00003 -0.00031 -0.00028 0.99523 D36 -1.03575 0.00000 0.00003 -0.00021 -0.00018 -1.03594 D37 0.93818 0.00001 -0.00003 0.00015 0.00011 0.93829 D38 -3.11098 0.00000 0.00000 0.00002 0.00002 -3.11096 D39 -1.08499 0.00000 -0.00004 0.00019 0.00015 -1.08484 D40 3.09652 0.00001 -0.00003 0.00018 0.00015 3.09667 D41 -0.95264 0.00000 0.00001 0.00005 0.00006 -0.95258 D42 1.07335 0.00000 -0.00003 0.00022 0.00019 1.07353 D43 -1.07173 0.00000 -0.00003 0.00012 0.00009 -1.07164 D44 1.16230 0.00000 0.00001 -0.00001 0.00000 1.16230 D45 -3.09490 0.00000 -0.00003 0.00017 0.00013 -3.09477 D46 -0.98906 -0.00002 0.00002 -0.00043 -0.00041 -0.98947 D47 2.15177 0.00000 0.00034 -0.00020 0.00014 2.15190 D48 -3.12847 -0.00002 0.00003 -0.00060 -0.00057 -3.12904 D49 0.01236 0.00000 0.00035 -0.00037 -0.00002 0.01234 D50 1.00676 -0.00002 0.00001 -0.00048 -0.00047 1.00629 D51 -2.13560 0.00000 0.00032 -0.00025 0.00008 -2.13552 D52 -3.09568 0.00000 0.00002 0.00008 0.00010 -3.09558 D53 -1.06441 -0.00001 0.00001 -0.00003 -0.00002 -1.06443 D54 1.07410 0.00000 0.00002 -0.00007 -0.00005 1.07405 D55 1.15760 0.00002 0.00000 0.00030 0.00030 1.15790 D56 -3.09431 0.00001 -0.00001 0.00020 0.00019 -3.09413 D57 -0.95580 0.00002 -0.00001 0.00016 0.00015 -0.95565 D58 -0.99566 0.00001 -0.00002 0.00031 0.00029 -0.99537 D59 1.03561 0.00000 -0.00003 0.00020 0.00018 1.03578 D60 -3.10907 0.00001 -0.00002 0.00016 0.00014 -3.10892 D61 -0.25941 0.00001 -0.00064 0.00024 -0.00040 -0.25981 D62 1.81346 0.00001 -0.00061 0.00019 -0.00042 1.81305 D63 -2.35888 0.00002 -0.00064 0.00045 -0.00019 -2.35908 D64 -0.00025 0.00001 0.00001 0.00044 0.00045 0.00020 D65 -3.14101 -0.00002 -0.00033 0.00019 -0.00014 -3.14115 D66 3.14118 0.00001 -0.00018 0.00081 0.00063 -3.14138 D67 0.00042 -0.00001 -0.00052 0.00056 0.00004 0.00046 D68 0.00001 0.00000 0.00000 0.00009 0.00009 0.00010 D69 2.10272 0.00000 0.00000 0.00009 0.00009 2.10281 D70 -2.13355 0.00000 0.00000 0.00011 0.00010 -2.13345 D71 -2.10265 0.00000 0.00000 0.00002 0.00002 -2.10263 D72 0.00006 0.00000 0.00000 0.00001 0.00002 0.00008 D73 2.04697 0.00000 0.00000 0.00003 0.00003 2.04700 D74 2.13366 0.00000 0.00001 -0.00001 0.00000 2.13366 D75 -2.04681 0.00000 0.00001 -0.00001 0.00000 -2.04681 D76 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D77 1.64467 0.00000 -0.00101 -0.00021 -0.00122 1.64345 D78 -2.42415 -0.00002 -0.00094 -0.00033 -0.00128 -2.42543 D79 -0.42523 -0.00001 -0.00101 -0.00009 -0.00110 -0.42633 D80 -1.64465 0.00002 0.00107 0.00023 0.00130 -1.64335 D81 2.42421 0.00002 0.00098 0.00024 0.00122 2.42542 D82 0.42548 0.00000 0.00102 -0.00010 0.00093 0.42641 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002696 0.001800 NO RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.502766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985179 2.298504 -1.675666 2 6 0 0.541062 2.988817 -0.356934 3 6 0 -0.921551 0.874571 -0.775864 4 6 0 0.110023 1.033282 -1.926278 5 1 0 2.074676 2.109201 -1.698614 6 1 0 0.689204 0.106249 -2.095315 7 6 0 -0.948795 3.253334 -0.418069 8 1 0 -1.306323 4.262368 -0.289657 9 6 0 -1.701965 2.164598 -0.633940 10 1 0 -2.776980 2.136532 -0.711565 11 1 0 -1.580531 0.005256 -0.965196 12 1 0 1.124250 3.915082 -0.190400 13 6 0 -0.089427 0.693074 0.524535 14 1 0 -0.774535 0.527266 1.374819 15 1 0 0.538504 -0.210749 0.455106 16 6 0 0.779076 1.948398 0.773221 17 1 0 0.523702 2.403599 1.746574 18 1 0 1.847445 1.681179 0.829792 19 6 0 -0.407315 2.668380 -3.527150 20 1 0 -1.296975 3.216178 -3.186296 21 1 0 -0.186462 2.728546 -4.601203 22 8 0 0.755702 3.143882 -2.823719 23 8 0 -0.537907 1.273505 -3.194308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553328 0.000000 3 C 2.544179 2.604760 0.000000 4 C 1.558683 2.544160 1.553314 0.000000 5 H 1.106059 2.219415 3.369444 2.251510 0.000000 6 H 2.251598 3.369439 2.219414 1.106081 2.467534 7 C 2.496699 1.514391 2.405676 2.885207 3.477099 8 H 3.320958 2.244836 3.444069 3.887358 4.248816 9 C 2.885112 2.405668 1.514384 2.496660 3.924235 10 H 3.887103 3.444061 2.244838 3.320764 4.951119 11 H 3.513776 3.711169 1.107162 2.199656 4.280774 12 H 2.199700 1.107162 3.711169 3.513787 2.537563 13 C 2.927981 2.538689 1.554480 2.482339 3.410448 14 H 3.941997 3.284661 2.183500 3.454814 4.479567 15 H 3.322057 3.301006 2.196581 2.720699 3.518594 16 C 2.482358 1.554469 2.538681 2.927860 2.795426 17 H 3.454813 2.183467 3.284718 3.941920 3.789659 18 H 2.720645 2.196559 3.300921 3.321795 2.574426 19 C 2.346026 3.324510 3.324419 2.346055 3.133130 20 H 2.886583 3.381622 3.381457 2.886576 3.847939 21 H 3.180636 4.314030 4.314023 3.180731 3.731133 22 O 1.444074 2.480956 3.486640 2.382631 2.018940 23 O 2.382580 3.486712 2.480968 1.444098 3.124273 6 7 8 9 10 6 H 0.000000 7 C 3.924327 0.000000 8 H 4.951348 1.078176 0.000000 9 C 3.477083 1.341347 2.162337 0.000000 10 H 4.248675 2.162324 2.619163 1.078179 0.000000 11 H 2.537531 3.353871 4.319090 2.187975 2.457266 12 H 4.280792 2.187980 2.457263 3.353865 4.319079 13 C 2.795397 2.860411 3.857927 2.471381 3.291573 14 H 3.789673 3.267455 4.123623 2.752471 3.309459 15 H 2.574461 3.869673 4.895593 3.442092 4.226498 16 C 3.410293 2.471350 3.291360 2.860491 3.858175 17 H 4.479433 2.752449 3.309116 3.267653 4.124108 18 H 3.518264 3.442061 4.226340 3.869692 4.895756 19 C 3.133212 3.209635 3.718920 3.209451 3.718292 20 H 3.847961 2.790286 3.079792 2.790047 3.079017 21 H 3.731314 4.284293 4.711276 4.284153 4.710685 22 O 3.124453 2.950329 3.453176 3.434277 4.237427 23 O 2.018929 3.434538 4.238013 2.950349 3.452865 11 12 13 14 15 11 H 0.000000 12 H 4.816937 0.000000 13 C 2.217156 3.516459 0.000000 14 H 2.529386 4.187194 1.104468 0.000000 15 H 2.560122 4.216902 1.102730 1.764826 0.000000 16 C 3.516481 2.217106 1.546604 2.189805 2.195675 17 H 4.187306 2.529251 2.189795 2.311762 2.915977 18 H 4.216837 2.560102 2.195679 2.916050 2.330903 19 C 3.877147 3.877352 4.518743 5.361764 5.004230 20 H 3.914551 3.914868 4.646988 5.320429 5.326596 21 H 4.751872 4.751949 5.515954 6.395647 5.893326 22 O 4.331635 2.768564 4.234561 5.178419 4.695894 23 O 2.768476 4.331761 3.790491 4.635708 4.084103 16 17 18 19 20 16 C 0.000000 17 H 1.104463 0.000000 18 H 1.102732 1.764844 0.000000 19 C 4.518749 5.361815 5.004143 0.000000 20 H 4.647046 5.320560 5.326590 1.098981 0.000000 21 H 5.515916 6.395639 5.893170 1.098174 1.863595 22 O 3.790476 4.635668 4.084059 1.439974 2.085707 23 O 4.234526 5.178459 4.695687 1.439970 2.085719 21 22 23 21 H 0.000000 22 O 2.054173 0.000000 23 O 2.054267 2.304142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.427853 0.779305 -0.802558 2 6 0 0.724005 1.302382 0.098795 3 6 0 0.723911 -1.302379 0.099041 4 6 0 -0.427823 -0.779378 -0.802492 5 1 0 -0.405042 1.233633 -1.810741 6 1 0 -0.404957 -1.233902 -1.810610 7 6 0 0.601024 0.670810 1.469698 8 1 0 0.523581 1.309808 2.334654 9 6 0 0.600836 -0.670537 1.469803 10 1 0 0.522820 -1.309355 2.334843 11 1 0 0.706731 -2.408462 0.144799 12 1 0 0.706982 2.408475 0.144349 13 6 0 2.040218 -0.773408 -0.536518 14 1 0 2.901671 -1.155914 0.039187 15 1 0 2.156422 -1.165703 -1.560537 16 6 0 2.040224 0.773195 -0.536739 17 1 0 2.901723 1.155848 0.038791 18 1 0 2.156317 1.165200 -1.560883 19 6 0 -2.325620 0.000017 0.335437 20 1 0 -2.106825 0.000013 1.412417 21 1 0 -3.388594 0.000136 0.059623 22 8 0 -1.722742 1.152082 -0.283281 23 8 0 -1.722804 -1.152060 -0.283307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269131 1.1689373 1.0615286 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0166953711 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000005 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.114057355306 A.U. after 8 cycles NFock= 7 Conv=0.52D-08 -V/T= 0.9970 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 0.000001821 0.000012020 0.000033512 2 6 0.000000812 -0.000001668 -0.000000347 3 6 0.000007014 -0.000000888 -0.000007308 4 6 -0.000019105 -0.000010623 -0.000004102 5 1 0.000001236 0.000000533 -0.000000670 6 1 -0.000000069 0.000012764 0.000003231 7 6 0.000027718 0.000015668 0.000002433 8 1 -0.000000796 0.000003684 -0.000009110 9 6 -0.000010503 -0.000024127 -0.000012562 10 1 -0.000002703 -0.000002542 0.000008583 11 1 0.000008469 0.000008417 0.000012920 12 1 -0.000006592 -0.000012672 0.000001683 13 6 0.000003259 0.000021026 -0.000000405 14 1 0.000003171 0.000003432 -0.000007393 15 1 0.000004641 0.000001971 -0.000003936 16 6 -0.000016766 -0.000015239 -0.000002858 17 1 0.000001017 -0.000002875 -0.000004203 18 1 -0.000000180 -0.000004893 -0.000002623 19 6 0.000016583 -0.000006648 0.000007757 20 1 -0.000020468 0.000012327 -0.000000084 21 1 -0.000003056 -0.000007491 -0.000001433 22 8 -0.000005478 -0.000014431 -0.000007407 23 8 0.000009976 0.000012258 -0.000005679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033512 RMS 0.000010329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026163 RMS 0.000005691 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 15 16 17 18 19 DE= -1.43D-07 DEPred=-1.50D-07 R= 9.50D-01 Trust test= 9.50D-01 RLast= 3.79D-03 DXMaxT set to 6.06D-01 ITU= 0 1 0 1 -1 1 0 -1 1 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00446 0.00595 0.00691 0.00715 0.01175 Eigenvalues --- 0.02082 0.02418 0.02783 0.03136 0.03720 Eigenvalues --- 0.04050 0.04338 0.04557 0.04716 0.04920 Eigenvalues --- 0.05051 0.05202 0.05591 0.06236 0.06714 Eigenvalues --- 0.07104 0.07656 0.07947 0.07990 0.08119 Eigenvalues --- 0.08334 0.08754 0.09030 0.09691 0.10251 Eigenvalues --- 0.10942 0.11279 0.12272 0.15950 0.15993 Eigenvalues --- 0.16587 0.18449 0.20317 0.24104 0.25675 Eigenvalues --- 0.26220 0.26429 0.27385 0.27560 0.27754 Eigenvalues --- 0.28598 0.28835 0.30071 0.30784 0.31097 Eigenvalues --- 0.31347 0.31463 0.31515 0.31559 0.31580 Eigenvalues --- 0.31583 0.31587 0.31720 0.32022 0.32415 Eigenvalues --- 0.37596 0.50594 0.65309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.15330962D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89887 0.11757 -0.01286 -0.00777 0.00419 Iteration 1 RMS(Cart)= 0.00014135 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93536 -0.00002 -0.00002 -0.00004 -0.00006 2.93530 R2 2.94548 0.00000 -0.00002 0.00006 0.00004 2.94553 R3 2.09015 0.00000 0.00001 -0.00002 -0.00001 2.09014 R4 2.72890 0.00000 0.00002 -0.00001 0.00001 2.72891 R5 2.86178 -0.00001 0.00000 -0.00003 -0.00003 2.86175 R6 2.09223 -0.00001 0.00001 -0.00004 -0.00003 2.09220 R7 2.93752 -0.00001 0.00000 0.00000 -0.00001 2.93752 R8 2.93534 -0.00001 -0.00001 -0.00002 -0.00004 2.93530 R9 2.86177 -0.00001 -0.00001 -0.00001 -0.00002 2.86175 R10 2.09223 -0.00001 0.00001 -0.00004 -0.00003 2.09220 R11 2.93754 -0.00001 -0.00001 -0.00002 -0.00004 2.93751 R12 2.09019 -0.00001 0.00001 -0.00006 -0.00005 2.09015 R13 2.72895 0.00000 0.00001 -0.00002 -0.00002 2.72894 R14 2.03746 0.00000 0.00001 -0.00001 0.00000 2.03746 R15 2.53478 0.00002 0.00000 0.00003 0.00003 2.53481 R16 2.03746 0.00000 0.00001 -0.00001 0.00000 2.03747 R17 2.08714 -0.00001 0.00000 -0.00002 -0.00002 2.08712 R18 2.08386 0.00000 0.00000 0.00001 0.00001 2.08386 R19 2.92266 -0.00003 -0.00001 -0.00008 -0.00008 2.92258 R20 2.08713 -0.00001 0.00000 -0.00001 -0.00001 2.08712 R21 2.08386 0.00000 0.00000 0.00001 0.00001 2.08387 R22 2.07677 0.00002 -0.00002 0.00009 0.00007 2.07685 R23 2.07525 0.00000 -0.00002 0.00003 0.00001 2.07526 R24 2.72116 0.00000 0.00000 -0.00001 -0.00001 2.72115 R25 2.72115 -0.00001 -0.00002 0.00001 -0.00001 2.72114 A1 1.91421 0.00000 -0.00001 0.00001 0.00000 1.91422 A2 1.95552 0.00000 -0.00001 0.00003 0.00003 1.95555 A3 1.94910 0.00001 0.00000 0.00007 0.00008 1.94918 A4 1.99413 0.00000 -0.00001 0.00000 -0.00001 1.99412 A5 1.83190 -0.00001 -0.00001 -0.00005 -0.00006 1.83184 A6 1.81340 0.00000 0.00003 -0.00007 -0.00004 1.81336 A7 1.90142 0.00000 0.00001 -0.00007 -0.00006 1.90136 A8 1.92719 0.00000 -0.00002 0.00006 0.00004 1.92723 A9 1.85044 -0.00001 0.00001 -0.00004 -0.00003 1.85041 A10 1.95859 0.00000 -0.00001 0.00002 0.00001 1.95860 A11 1.87223 0.00000 0.00000 0.00008 0.00007 1.87231 A12 1.94974 0.00000 0.00001 -0.00005 -0.00004 1.94970 A13 1.90140 0.00000 0.00003 -0.00003 -0.00001 1.90139 A14 1.92714 0.00000 -0.00001 0.00011 0.00010 1.92724 A15 1.85042 -0.00001 0.00000 -0.00001 0.00000 1.85041 A16 1.95859 0.00000 -0.00001 0.00002 0.00001 1.95861 A17 1.87226 0.00000 -0.00002 0.00002 0.00000 1.87227 A18 1.94980 0.00000 0.00001 -0.00011 -0.00011 1.94969 A19 1.91425 0.00000 0.00000 -0.00001 -0.00001 1.91424 A20 1.99423 -0.00001 0.00001 -0.00010 -0.00010 1.99413 A21 1.83182 0.00000 -0.00001 0.00003 0.00002 1.83184 A22 1.95552 0.00000 -0.00001 0.00004 0.00003 1.95555 A23 1.94910 0.00000 0.00000 0.00006 0.00006 1.94917 A24 1.81334 0.00000 0.00000 -0.00001 0.00000 1.81333 A25 2.07704 0.00000 0.00001 0.00002 0.00002 2.07706 A26 2.00108 0.00000 -0.00001 0.00001 0.00000 2.00108 A27 2.20507 0.00000 0.00000 -0.00003 -0.00002 2.20505 A28 2.00110 -0.00001 -0.00001 0.00000 -0.00001 2.00109 A29 2.07705 0.00000 0.00000 0.00001 0.00001 2.07706 A30 2.20504 0.00000 0.00000 -0.00001 0.00000 2.20504 A31 1.90657 0.00000 0.00000 -0.00002 -0.00003 1.90654 A32 1.92607 0.00000 0.00001 -0.00003 -0.00003 1.92604 A33 1.91808 0.00001 -0.00001 0.00003 0.00002 1.91811 A34 1.85318 0.00000 0.00000 0.00003 0.00003 1.85322 A35 1.92452 0.00000 -0.00001 0.00002 0.00001 1.92454 A36 1.93437 0.00000 0.00001 -0.00003 -0.00001 1.93435 A37 1.91810 0.00000 0.00000 0.00001 0.00001 1.91811 A38 1.90654 0.00000 0.00000 0.00002 0.00002 1.90656 A39 1.92605 0.00000 0.00000 -0.00002 -0.00002 1.92603 A40 1.92452 0.00000 0.00000 0.00003 0.00002 1.92454 A41 1.93437 0.00000 0.00001 -0.00005 -0.00004 1.93433 A42 1.85321 0.00000 0.00000 0.00001 0.00001 1.85322 A43 2.02510 0.00000 0.00001 -0.00004 -0.00003 2.02507 A44 1.91529 0.00001 0.00005 0.00002 0.00008 1.91537 A45 1.91531 0.00001 -0.00001 0.00004 0.00003 1.91534 A46 1.87261 0.00001 -0.00003 0.00006 0.00003 1.87264 A47 1.87274 -0.00001 0.00000 -0.00007 -0.00007 1.87267 A48 1.85481 -0.00001 -0.00003 0.00000 -0.00003 1.85478 A49 1.90011 0.00001 -0.00003 0.00005 0.00002 1.90014 A50 1.90013 0.00000 -0.00002 0.00002 0.00000 1.90013 D1 -0.93845 0.00000 -0.00001 0.00005 0.00004 -0.93840 D2 -3.09687 0.00000 0.00001 0.00004 0.00004 -3.09683 D3 1.07147 0.00000 0.00000 0.00009 0.00009 1.07156 D4 3.11096 0.00000 0.00001 0.00002 0.00003 3.11099 D5 0.95254 0.00000 0.00003 0.00000 0.00003 0.95257 D6 -1.16231 0.00000 0.00002 0.00005 0.00007 -1.16224 D7 1.08476 -0.00001 -0.00003 0.00004 0.00002 1.08478 D8 -1.07366 0.00000 -0.00001 0.00003 0.00001 -1.07365 D9 3.09467 0.00000 -0.00002 0.00008 0.00006 3.09473 D10 0.00013 0.00000 0.00000 -0.00015 -0.00015 -0.00002 D11 -2.21213 0.00000 0.00000 -0.00011 -0.00011 -2.21224 D12 2.09631 0.00000 0.00000 -0.00007 -0.00007 2.09623 D13 2.21230 0.00000 -0.00002 -0.00010 -0.00012 2.21218 D14 0.00004 0.00000 -0.00002 -0.00006 -0.00008 -0.00004 D15 -1.97472 0.00000 -0.00002 -0.00001 -0.00004 -1.97475 D16 -2.09606 -0.00001 0.00001 -0.00022 -0.00021 -2.09627 D17 1.97486 0.00000 0.00001 -0.00018 -0.00016 1.97470 D18 0.00011 0.00000 0.00001 -0.00013 -0.00013 -0.00002 D19 -1.81324 0.00000 0.00011 0.00004 0.00016 -1.81308 D20 0.25962 0.00000 0.00010 0.00007 0.00016 0.25979 D21 2.35884 0.00000 0.00010 0.00001 0.00011 2.35895 D22 -2.15237 0.00000 0.00013 0.00033 0.00045 -2.15192 D23 0.98923 0.00000 0.00004 0.00019 0.00023 0.98946 D24 -0.01273 0.00000 0.00010 0.00037 0.00047 -0.01226 D25 3.12887 0.00000 0.00001 0.00023 0.00025 3.12912 D26 2.13503 0.00001 0.00011 0.00037 0.00048 2.13551 D27 -1.00655 0.00001 0.00002 0.00023 0.00025 -1.00629 D28 -1.07417 0.00000 0.00000 0.00005 0.00005 -1.07412 D29 3.09548 0.00000 0.00001 -0.00001 0.00000 3.09548 D30 1.06431 0.00000 0.00001 -0.00002 -0.00001 1.06430 D31 0.95555 0.00000 0.00002 -0.00001 0.00001 0.95556 D32 -1.15799 0.00000 0.00003 -0.00007 -0.00004 -1.15803 D33 3.09403 0.00000 0.00002 -0.00008 -0.00005 3.09398 D34 3.10877 0.00000 0.00002 0.00003 0.00004 3.10881 D35 0.99523 0.00000 0.00002 -0.00003 0.00000 0.99522 D36 -1.03594 0.00000 0.00002 -0.00004 -0.00002 -1.03595 D37 0.93829 0.00001 -0.00001 0.00011 0.00010 0.93840 D38 -3.11096 0.00000 0.00000 -0.00001 -0.00001 -3.11097 D39 -1.08484 0.00000 0.00000 0.00005 0.00005 -1.08480 D40 3.09667 0.00001 -0.00001 0.00019 0.00018 3.09685 D41 -0.95258 0.00000 0.00000 0.00007 0.00006 -0.95252 D42 1.07353 0.00000 0.00000 0.00012 0.00012 1.07366 D43 -1.07164 0.00000 -0.00001 0.00011 0.00010 -1.07153 D44 1.16230 0.00000 0.00000 -0.00001 -0.00001 1.16229 D45 -3.09477 0.00000 0.00000 0.00005 0.00005 -3.09472 D46 -0.98947 0.00000 0.00005 0.00012 0.00017 -0.98930 D47 2.15190 0.00000 0.00008 0.00025 0.00033 2.15223 D48 -3.12904 0.00000 0.00005 -0.00001 0.00004 -3.12899 D49 0.01234 0.00000 0.00008 0.00012 0.00020 0.01254 D50 1.00629 0.00000 0.00006 0.00010 0.00016 1.00645 D51 -2.13552 0.00000 0.00009 0.00023 0.00032 -2.13520 D52 -3.09558 0.00000 -0.00001 0.00008 0.00007 -3.09551 D53 -1.06443 0.00000 -0.00001 0.00009 0.00008 -1.06435 D54 1.07405 0.00000 0.00001 0.00005 0.00006 1.07411 D55 1.15790 0.00000 -0.00004 0.00012 0.00008 1.15798 D56 -3.09413 0.00000 -0.00003 0.00012 0.00009 -3.09404 D57 -0.95565 0.00000 -0.00002 0.00009 0.00007 -0.95558 D58 -0.99537 0.00000 -0.00002 0.00015 0.00013 -0.99524 D59 1.03578 0.00000 -0.00002 0.00016 0.00014 1.03592 D60 -3.10892 0.00000 0.00000 0.00012 0.00011 -3.10881 D61 -0.25981 0.00000 -0.00011 0.00016 0.00005 -0.25976 D62 1.81305 0.00000 -0.00011 0.00020 0.00008 1.81313 D63 -2.35908 0.00000 -0.00012 0.00027 0.00015 -2.35892 D64 0.00020 0.00000 -0.00006 -0.00025 -0.00031 -0.00011 D65 -3.14115 -0.00001 -0.00009 -0.00039 -0.00048 3.14155 D66 -3.14138 0.00000 -0.00015 -0.00040 -0.00055 3.14126 D67 0.00046 -0.00001 -0.00018 -0.00054 -0.00072 -0.00026 D68 0.00010 0.00000 -0.00001 -0.00009 -0.00010 0.00000 D69 2.10281 0.00000 -0.00002 -0.00005 -0.00006 2.10275 D70 -2.13345 0.00000 -0.00001 -0.00004 -0.00006 -2.13351 D71 -2.10263 0.00000 0.00000 -0.00010 -0.00009 -2.10272 D72 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D73 2.04700 0.00000 0.00000 -0.00005 -0.00004 2.04696 D74 2.13366 0.00000 0.00000 -0.00013 -0.00014 2.13353 D75 -2.04681 0.00000 -0.00001 -0.00008 -0.00009 -2.04691 D76 0.00011 0.00000 0.00000 -0.00008 -0.00009 0.00002 D77 1.64345 0.00000 -0.00018 0.00009 -0.00009 1.64336 D78 -2.42543 0.00001 -0.00014 0.00009 -0.00005 -2.42549 D79 -0.42633 0.00000 -0.00017 0.00003 -0.00014 -0.42647 D80 -1.64335 0.00000 0.00014 -0.00018 -0.00005 -1.64340 D81 2.42542 0.00000 0.00013 -0.00010 0.00003 2.42545 D82 0.42641 0.00000 0.00018 -0.00013 0.00004 0.42646 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-2.152276D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5587 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1061 -DE/DX = 0.0 ! ! R4 R(1,22) 1.4441 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5144 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1072 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5545 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5144 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1072 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5545 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1061 -DE/DX = 0.0 ! ! R13 R(4,23) 1.4441 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0782 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3413 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1045 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1027 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5466 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1045 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1027 -DE/DX = 0.0 ! ! R22 R(19,20) 1.099 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0982 -DE/DX = 0.0 ! ! R24 R(19,22) 1.44 -DE/DX = 0.0 ! ! R25 R(19,23) 1.44 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.6764 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.0433 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.6752 -DE/DX = 0.0 ! ! A4 A(4,1,5) 114.2552 -DE/DX = 0.0 ! ! A5 A(4,1,22) 104.96 -DE/DX = 0.0 ! ! A6 A(5,1,22) 103.9001 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.9434 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.4197 -DE/DX = 0.0 ! ! A9 A(1,2,16) 106.0222 -DE/DX = 0.0 ! ! A10 A(7,2,12) 112.2191 -DE/DX = 0.0 ! ! A11 A(7,2,16) 107.2711 -DE/DX = 0.0 ! ! A12 A(12,2,16) 111.712 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.9419 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.4172 -DE/DX = 0.0 ! ! A15 A(4,3,13) 106.0211 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.2191 -DE/DX = 0.0 ! ! A17 A(9,3,13) 107.2728 -DE/DX = 0.0 ! ! A18 A(11,3,13) 111.7152 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.6783 -DE/DX = 0.0 ! ! A20 A(1,4,6) 114.261 -DE/DX = 0.0 ! ! A21 A(1,4,23) 104.9556 -DE/DX = 0.0 ! ! A22 A(3,4,6) 112.0429 -DE/DX = 0.0 ! ! A23 A(3,4,23) 111.6754 -DE/DX = 0.0 ! ! A24 A(6,4,23) 103.8965 -DE/DX = 0.0 ! ! A25 A(2,7,8) 119.0054 -DE/DX = 0.0 ! ! A26 A(2,7,9) 114.6534 -DE/DX = 0.0 ! ! A27 A(8,7,9) 126.3412 -DE/DX = 0.0 ! ! A28 A(3,9,7) 114.6544 -DE/DX = 0.0 ! ! A29 A(3,9,10) 119.0059 -DE/DX = 0.0 ! ! A30 A(7,9,10) 126.3396 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2384 -DE/DX = 0.0 ! ! A32 A(3,13,15) 110.3558 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.8982 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1795 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.2671 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.8311 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.8993 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2368 -DE/DX = 0.0 ! ! A39 A(2,16,18) 110.3547 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.2666 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8313 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1813 -DE/DX = 0.0 ! ! A43 A(20,19,21) 116.0297 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.7381 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.7394 -DE/DX = 0.0 ! ! A46 A(21,19,22) 107.2926 -DE/DX = 0.0 ! ! A47 A(21,19,23) 107.3002 -DE/DX = 0.0 ! ! A48 A(22,19,23) 106.2726 -DE/DX = 0.0 ! ! A49 A(1,22,19) 108.8685 -DE/DX = 0.0 ! ! A50 A(4,23,19) 108.8694 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -53.769 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -177.4375 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 61.3906 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 178.2449 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 54.5763 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -66.5956 -DE/DX = 0.0 ! ! D7 D(22,1,2,7) 62.1522 -DE/DX = 0.0 ! ! D8 D(22,1,2,12) -61.5163 -DE/DX = 0.0 ! ! D9 D(22,1,2,16) 177.3118 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0077 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -126.7455 -DE/DX = 0.0 ! ! D12 D(2,1,4,23) 120.1094 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 126.7553 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D15 D(5,1,4,23) -113.1429 -DE/DX = 0.0 ! ! D16 D(22,1,4,3) -120.0954 -DE/DX = 0.0 ! ! D17 D(22,1,4,6) 113.1514 -DE/DX = 0.0 ! ! D18 D(22,1,4,23) 0.0064 -DE/DX = 0.0 ! ! D19 D(2,1,22,19) -103.8908 -DE/DX = 0.0 ! ! D20 D(4,1,22,19) 14.8754 -DE/DX = 0.0 ! ! D21 D(5,1,22,19) 135.1515 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -123.322 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 56.6789 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) -0.7295 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 179.2713 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 122.3284 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -57.6708 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -61.5454 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 177.3578 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 60.9806 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 54.749 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -66.3478 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 177.275 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) 178.1193 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 57.0225 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -59.3547 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 53.7601 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -178.2449 -DE/DX = 0.0 ! ! D39 D(9,3,4,23) -62.1569 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 177.4261 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) -54.5789 -DE/DX = 0.0 ! ! D42 D(11,3,4,23) 61.509 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -61.4002 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 66.5948 -DE/DX = 0.0 ! ! D45 D(13,3,4,23) -177.3173 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -56.6922 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 123.295 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -179.2805 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) 0.7068 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 57.6564 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -122.3564 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -177.3639 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -60.9873 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 61.5384 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 66.343 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -177.2804 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -54.7547 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -57.0305 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 59.3461 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) -178.1282 -DE/DX = 0.0 ! ! D61 D(1,4,23,19) -14.8861 -DE/DX = 0.0 ! ! D62 D(3,4,23,19) 103.8799 -DE/DX = 0.0 ! ! D63 D(6,4,23,19) -135.165 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) 0.0113 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) 180.0252 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 180.0123 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) 0.0261 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0059 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.4821 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -122.2377 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.4718 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0043 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.2845 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 122.25 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.2738 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0064 -DE/DX = 0.0 ! ! D77 D(20,19,22,1) 94.1627 -DE/DX = 0.0 ! ! D78 D(21,19,22,1) -138.9671 -DE/DX = 0.0 ! ! D79 D(23,19,22,1) -24.4269 -DE/DX = 0.0 ! ! D80 D(20,19,23,4) -94.1571 -DE/DX = 0.0 ! ! D81 D(21,19,23,4) 138.9666 -DE/DX = 0.0 ! ! D82 D(22,19,23,4) 24.4317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985179 2.298504 -1.675666 2 6 0 0.541062 2.988817 -0.356934 3 6 0 -0.921551 0.874571 -0.775864 4 6 0 0.110023 1.033282 -1.926278 5 1 0 2.074676 2.109201 -1.698614 6 1 0 0.689204 0.106249 -2.095315 7 6 0 -0.948795 3.253334 -0.418069 8 1 0 -1.306323 4.262368 -0.289657 9 6 0 -1.701965 2.164598 -0.633940 10 1 0 -2.776980 2.136532 -0.711565 11 1 0 -1.580531 0.005256 -0.965196 12 1 0 1.124250 3.915082 -0.190400 13 6 0 -0.089427 0.693074 0.524535 14 1 0 -0.774535 0.527266 1.374819 15 1 0 0.538504 -0.210749 0.455106 16 6 0 0.779076 1.948398 0.773221 17 1 0 0.523702 2.403599 1.746574 18 1 0 1.847445 1.681179 0.829792 19 6 0 -0.407315 2.668380 -3.527150 20 1 0 -1.296975 3.216178 -3.186296 21 1 0 -0.186462 2.728546 -4.601203 22 8 0 0.755702 3.143882 -2.823719 23 8 0 -0.537907 1.273505 -3.194308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553328 0.000000 3 C 2.544179 2.604760 0.000000 4 C 1.558683 2.544160 1.553314 0.000000 5 H 1.106059 2.219415 3.369444 2.251510 0.000000 6 H 2.251598 3.369439 2.219414 1.106081 2.467534 7 C 2.496699 1.514391 2.405676 2.885207 3.477099 8 H 3.320958 2.244836 3.444069 3.887358 4.248816 9 C 2.885112 2.405668 1.514384 2.496660 3.924235 10 H 3.887103 3.444061 2.244838 3.320764 4.951119 11 H 3.513776 3.711169 1.107162 2.199656 4.280774 12 H 2.199700 1.107162 3.711169 3.513787 2.537563 13 C 2.927981 2.538689 1.554480 2.482339 3.410448 14 H 3.941997 3.284661 2.183500 3.454814 4.479567 15 H 3.322057 3.301006 2.196581 2.720699 3.518594 16 C 2.482358 1.554469 2.538681 2.927860 2.795426 17 H 3.454813 2.183467 3.284718 3.941920 3.789659 18 H 2.720645 2.196559 3.300921 3.321795 2.574426 19 C 2.346026 3.324510 3.324419 2.346055 3.133130 20 H 2.886583 3.381622 3.381457 2.886576 3.847939 21 H 3.180636 4.314030 4.314023 3.180731 3.731133 22 O 1.444074 2.480956 3.486640 2.382631 2.018940 23 O 2.382580 3.486712 2.480968 1.444098 3.124273 6 7 8 9 10 6 H 0.000000 7 C 3.924327 0.000000 8 H 4.951348 1.078176 0.000000 9 C 3.477083 1.341347 2.162337 0.000000 10 H 4.248675 2.162324 2.619163 1.078179 0.000000 11 H 2.537531 3.353871 4.319090 2.187975 2.457266 12 H 4.280792 2.187980 2.457263 3.353865 4.319079 13 C 2.795397 2.860411 3.857927 2.471381 3.291573 14 H 3.789673 3.267455 4.123623 2.752471 3.309459 15 H 2.574461 3.869673 4.895593 3.442092 4.226498 16 C 3.410293 2.471350 3.291360 2.860491 3.858175 17 H 4.479433 2.752449 3.309116 3.267653 4.124108 18 H 3.518264 3.442061 4.226340 3.869692 4.895756 19 C 3.133212 3.209635 3.718920 3.209451 3.718292 20 H 3.847961 2.790286 3.079792 2.790047 3.079017 21 H 3.731314 4.284293 4.711276 4.284153 4.710685 22 O 3.124453 2.950329 3.453176 3.434277 4.237427 23 O 2.018929 3.434538 4.238013 2.950349 3.452865 11 12 13 14 15 11 H 0.000000 12 H 4.816937 0.000000 13 C 2.217156 3.516459 0.000000 14 H 2.529386 4.187194 1.104468 0.000000 15 H 2.560122 4.216902 1.102730 1.764826 0.000000 16 C 3.516481 2.217106 1.546604 2.189805 2.195675 17 H 4.187306 2.529251 2.189795 2.311762 2.915977 18 H 4.216837 2.560102 2.195679 2.916050 2.330903 19 C 3.877147 3.877352 4.518743 5.361764 5.004230 20 H 3.914551 3.914868 4.646988 5.320429 5.326596 21 H 4.751872 4.751949 5.515954 6.395647 5.893326 22 O 4.331635 2.768564 4.234561 5.178419 4.695894 23 O 2.768476 4.331761 3.790491 4.635708 4.084103 16 17 18 19 20 16 C 0.000000 17 H 1.104463 0.000000 18 H 1.102732 1.764844 0.000000 19 C 4.518749 5.361815 5.004143 0.000000 20 H 4.647046 5.320560 5.326590 1.098981 0.000000 21 H 5.515916 6.395639 5.893170 1.098174 1.863595 22 O 3.790476 4.635668 4.084059 1.439974 2.085707 23 O 4.234526 5.178459 4.695687 1.439970 2.085719 21 22 23 21 H 0.000000 22 O 2.054173 0.000000 23 O 2.054267 2.304142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.427853 0.779305 -0.802558 2 6 0 0.724005 1.302382 0.098795 3 6 0 0.723911 -1.302379 0.099041 4 6 0 -0.427823 -0.779378 -0.802492 5 1 0 -0.405042 1.233633 -1.810741 6 1 0 -0.404957 -1.233902 -1.810610 7 6 0 0.601024 0.670810 1.469698 8 1 0 0.523581 1.309808 2.334654 9 6 0 0.600836 -0.670537 1.469803 10 1 0 0.522820 -1.309355 2.334843 11 1 0 0.706731 -2.408462 0.144799 12 1 0 0.706982 2.408475 0.144349 13 6 0 2.040218 -0.773408 -0.536518 14 1 0 2.901671 -1.155914 0.039187 15 1 0 2.156422 -1.165703 -1.560537 16 6 0 2.040224 0.773195 -0.536739 17 1 0 2.901723 1.155848 0.038791 18 1 0 2.156317 1.165200 -1.560883 19 6 0 -2.325620 0.000017 0.335437 20 1 0 -2.106825 0.000013 1.412417 21 1 0 -3.388594 0.000136 0.059623 22 8 0 -1.722742 1.152082 -0.283281 23 8 0 -1.722804 -1.152060 -0.283307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269131 1.1689373 1.0615286 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16104 -1.10571 -1.04411 -0.96524 -0.96060 Alpha occ. eigenvalues -- -0.95218 -0.85739 -0.80247 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63775 -0.61712 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53873 -0.51921 -0.51501 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46958 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38070 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06159 0.08178 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13584 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20334 0.20881 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.899154 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122518 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899158 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862666 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862656 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.159103 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854596 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159130 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858968 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858971 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271137 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858616 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867852 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271145 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867850 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773268 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.884061 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865806 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483805 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483813 Mulliken charges: 1 1 C 0.100846 2 C -0.122518 3 C -0.122515 4 C 0.100842 5 H 0.137334 6 H 0.137344 7 C -0.159103 8 H 0.145404 9 C -0.159130 10 H 0.145406 11 H 0.141032 12 H 0.141029 13 C -0.271137 14 H 0.141384 15 H 0.132148 16 C -0.271145 17 H 0.141382 18 H 0.132150 19 C 0.226732 20 H 0.115939 21 H 0.134194 22 O -0.483805 23 O -0.483813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238180 2 C 0.018512 3 C 0.018517 4 C 0.238186 7 C -0.013699 9 C -0.013724 13 C 0.002395 16 C 0.002387 19 C 0.476865 22 O -0.483805 23 O -0.483813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2773 Y= -0.0001 Z= -0.0402 Tot= 2.2776 N-N= 3.880166953711D+02 E-N=-6.996315515518D+02 KE=-3.767597232305D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C9H12O2|ALS15|06-Feb-2018 |0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,0.98517927,2.298504191,-1.6756661597|C,0.54 1062121,2.9888172908,-0.3569340062|C,-0.9215505907,0.874570685,-0.7758 641777|C,0.1100226389,1.0332823221,-1.9262777964|H,2.0746762312,2.1092 012561,-1.6986139858|H,0.6892035838,0.1062486143,-2.0953154153|C,-0.94 87948921,3.2533344997,-0.4180689442|H,-1.3063228735,4.2623675459,-0.28 96574384|C,-1.7019650256,2.1645978776,-0.633939966|H,-2.7769796608,2.1 365319281,-0.7115645139|H,-1.5805307588,0.0052563405,-0.9651957564|H,1 .12424985,3.9150821121,-0.1904000844|C,-0.0894273669,0.693073607,0.524 5348325|H,-0.7745353184,0.5272659093,1.3748191999|H,0.5385041654,-0.21 07493937,0.4551062508|C,0.7790757895,1.9483982214,0.7732213802|H,0.523 7015,2.4035986995,1.7465738655|H,1.8474446902,1.6811792489,0.829791560 7|C,-0.4073151294,2.6683795545,-3.5271497696|H,-1.2969754826,3.2161776 563,-3.1862964513|H,-0.1864619031,2.7285461204,-4.6012029942|O,0.75570 19285,3.1438817149,-2.8237190724|O,-0.5379071468,1.2735053481,-3.19430 76975||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140574|RMSD=5.190e-00 9|RMSF=1.033e-005|Dipole=0.0193401,-0.1870029,0.876138|PG=C01 [X(C9H12 O2)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:21:34 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.98517927,2.298504191,-1.6756661597 C,0,0.541062121,2.9888172908,-0.3569340062 C,0,-0.9215505907,0.874570685,-0.7758641777 C,0,0.1100226389,1.0332823221,-1.9262777964 H,0,2.0746762312,2.1092012561,-1.6986139858 H,0,0.6892035838,0.1062486143,-2.0953154153 C,0,-0.9487948921,3.2533344997,-0.4180689442 H,0,-1.3063228735,4.2623675459,-0.2896574384 C,0,-1.7019650256,2.1645978776,-0.633939966 H,0,-2.7769796608,2.1365319281,-0.7115645139 H,0,-1.5805307588,0.0052563405,-0.9651957564 H,0,1.12424985,3.9150821121,-0.1904000844 C,0,-0.0894273669,0.693073607,0.5245348325 H,0,-0.7745353184,0.5272659093,1.3748191999 H,0,0.5385041654,-0.2107493937,0.4551062508 C,0,0.7790757895,1.9483982214,0.7732213802 H,0,0.5237015,2.4035986995,1.7465738655 H,0,1.8474446902,1.6811792489,0.8297915607 C,0,-0.4073151294,2.6683795545,-3.5271497696 H,0,-1.2969754826,3.2161776563,-3.1862964513 H,0,-0.1864619031,2.7285461204,-4.6012029942 O,0,0.7557019285,3.1438817149,-2.8237190724 O,0,-0.5379071468,1.2735053481,-3.1943076975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5587 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1061 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.4441 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5144 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1072 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5545 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5144 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1072 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5545 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.1061 calculate D2E/DX2 analytically ! ! R13 R(4,23) 1.4441 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3413 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1045 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1027 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5466 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1045 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1027 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.099 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0982 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.44 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.44 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.6764 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.0433 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.6752 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 114.2552 calculate D2E/DX2 analytically ! ! A5 A(4,1,22) 104.96 calculate D2E/DX2 analytically ! ! A6 A(5,1,22) 103.9001 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 108.9434 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 110.4197 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 106.0222 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 112.2191 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 107.2711 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 111.712 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 108.9419 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 110.4172 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 106.0211 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 112.2191 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 107.2728 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 111.7152 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.6783 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 114.261 calculate D2E/DX2 analytically ! ! A21 A(1,4,23) 104.9556 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 112.0429 calculate D2E/DX2 analytically ! ! A23 A(3,4,23) 111.6754 calculate D2E/DX2 analytically ! ! A24 A(6,4,23) 103.8965 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 119.0054 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 114.6534 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 126.3412 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 114.6544 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 119.0059 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 126.3396 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.2384 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 110.3558 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.8982 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.1795 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.2671 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.8311 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.8993 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.2368 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 110.3547 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.2666 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.8313 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.1813 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 116.0297 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 109.7381 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 109.7394 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 107.2926 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 107.3002 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 106.2726 calculate D2E/DX2 analytically ! ! A49 A(1,22,19) 108.8685 calculate D2E/DX2 analytically ! ! A50 A(4,23,19) 108.8694 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -53.769 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -177.4375 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 61.3906 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 178.2449 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 54.5763 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -66.5956 calculate D2E/DX2 analytically ! ! D7 D(22,1,2,7) 62.1522 calculate D2E/DX2 analytically ! ! D8 D(22,1,2,12) -61.5163 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,16) 177.3118 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0077 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -126.7455 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,23) 120.1094 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 126.7553 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0021 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,23) -113.1429 calculate D2E/DX2 analytically ! ! D16 D(22,1,4,3) -120.0954 calculate D2E/DX2 analytically ! ! D17 D(22,1,4,6) 113.1514 calculate D2E/DX2 analytically ! ! D18 D(22,1,4,23) 0.0064 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,19) -103.8908 calculate D2E/DX2 analytically ! ! D20 D(4,1,22,19) 14.8754 calculate D2E/DX2 analytically ! ! D21 D(5,1,22,19) 135.1515 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -123.322 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 56.6789 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) -0.7295 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 179.2713 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 122.3284 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -57.6708 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -61.5454 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 177.3578 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 60.9806 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 54.749 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -66.3478 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 177.275 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) 178.1193 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 57.0225 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -59.3547 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 53.7601 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -178.2449 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,23) -62.1569 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 177.4261 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) -54.5789 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,23) 61.509 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -61.4002 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 66.5948 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,23) -177.3173 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -56.6922 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 123.295 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -179.2805 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) 0.7068 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 57.6564 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -122.3564 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -177.3639 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -60.9873 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 61.5384 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 66.343 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -177.2804 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -54.7547 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -57.0305 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 59.3461 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) -178.1282 calculate D2E/DX2 analytically ! ! D61 D(1,4,23,19) -14.8861 calculate D2E/DX2 analytically ! ! D62 D(3,4,23,19) 103.8799 calculate D2E/DX2 analytically ! ! D63 D(6,4,23,19) -135.165 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) 0.0113 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -179.9748 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) -179.9877 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) 0.0261 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0059 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.4821 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -122.2377 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.4718 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0043 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.2845 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 122.25 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.2738 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0064 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,1) 94.1627 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,1) -138.9671 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,1) -24.4269 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,4) -94.1571 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,4) 138.9666 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,4) 24.4317 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985179 2.298504 -1.675666 2 6 0 0.541062 2.988817 -0.356934 3 6 0 -0.921551 0.874571 -0.775864 4 6 0 0.110023 1.033282 -1.926278 5 1 0 2.074676 2.109201 -1.698614 6 1 0 0.689204 0.106249 -2.095315 7 6 0 -0.948795 3.253334 -0.418069 8 1 0 -1.306323 4.262368 -0.289657 9 6 0 -1.701965 2.164598 -0.633940 10 1 0 -2.776980 2.136532 -0.711565 11 1 0 -1.580531 0.005256 -0.965196 12 1 0 1.124250 3.915082 -0.190400 13 6 0 -0.089427 0.693074 0.524535 14 1 0 -0.774535 0.527266 1.374819 15 1 0 0.538504 -0.210749 0.455106 16 6 0 0.779076 1.948398 0.773221 17 1 0 0.523702 2.403599 1.746574 18 1 0 1.847445 1.681179 0.829792 19 6 0 -0.407315 2.668380 -3.527150 20 1 0 -1.296975 3.216178 -3.186296 21 1 0 -0.186462 2.728546 -4.601203 22 8 0 0.755702 3.143882 -2.823719 23 8 0 -0.537907 1.273505 -3.194308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553328 0.000000 3 C 2.544179 2.604760 0.000000 4 C 1.558683 2.544160 1.553314 0.000000 5 H 1.106059 2.219415 3.369444 2.251510 0.000000 6 H 2.251598 3.369439 2.219414 1.106081 2.467534 7 C 2.496699 1.514391 2.405676 2.885207 3.477099 8 H 3.320958 2.244836 3.444069 3.887358 4.248816 9 C 2.885112 2.405668 1.514384 2.496660 3.924235 10 H 3.887103 3.444061 2.244838 3.320764 4.951119 11 H 3.513776 3.711169 1.107162 2.199656 4.280774 12 H 2.199700 1.107162 3.711169 3.513787 2.537563 13 C 2.927981 2.538689 1.554480 2.482339 3.410448 14 H 3.941997 3.284661 2.183500 3.454814 4.479567 15 H 3.322057 3.301006 2.196581 2.720699 3.518594 16 C 2.482358 1.554469 2.538681 2.927860 2.795426 17 H 3.454813 2.183467 3.284718 3.941920 3.789659 18 H 2.720645 2.196559 3.300921 3.321795 2.574426 19 C 2.346026 3.324510 3.324419 2.346055 3.133130 20 H 2.886583 3.381622 3.381457 2.886576 3.847939 21 H 3.180636 4.314030 4.314023 3.180731 3.731133 22 O 1.444074 2.480956 3.486640 2.382631 2.018940 23 O 2.382580 3.486712 2.480968 1.444098 3.124273 6 7 8 9 10 6 H 0.000000 7 C 3.924327 0.000000 8 H 4.951348 1.078176 0.000000 9 C 3.477083 1.341347 2.162337 0.000000 10 H 4.248675 2.162324 2.619163 1.078179 0.000000 11 H 2.537531 3.353871 4.319090 2.187975 2.457266 12 H 4.280792 2.187980 2.457263 3.353865 4.319079 13 C 2.795397 2.860411 3.857927 2.471381 3.291573 14 H 3.789673 3.267455 4.123623 2.752471 3.309459 15 H 2.574461 3.869673 4.895593 3.442092 4.226498 16 C 3.410293 2.471350 3.291360 2.860491 3.858175 17 H 4.479433 2.752449 3.309116 3.267653 4.124108 18 H 3.518264 3.442061 4.226340 3.869692 4.895756 19 C 3.133212 3.209635 3.718920 3.209451 3.718292 20 H 3.847961 2.790286 3.079792 2.790047 3.079017 21 H 3.731314 4.284293 4.711276 4.284153 4.710685 22 O 3.124453 2.950329 3.453176 3.434277 4.237427 23 O 2.018929 3.434538 4.238013 2.950349 3.452865 11 12 13 14 15 11 H 0.000000 12 H 4.816937 0.000000 13 C 2.217156 3.516459 0.000000 14 H 2.529386 4.187194 1.104468 0.000000 15 H 2.560122 4.216902 1.102730 1.764826 0.000000 16 C 3.516481 2.217106 1.546604 2.189805 2.195675 17 H 4.187306 2.529251 2.189795 2.311762 2.915977 18 H 4.216837 2.560102 2.195679 2.916050 2.330903 19 C 3.877147 3.877352 4.518743 5.361764 5.004230 20 H 3.914551 3.914868 4.646988 5.320429 5.326596 21 H 4.751872 4.751949 5.515954 6.395647 5.893326 22 O 4.331635 2.768564 4.234561 5.178419 4.695894 23 O 2.768476 4.331761 3.790491 4.635708 4.084103 16 17 18 19 20 16 C 0.000000 17 H 1.104463 0.000000 18 H 1.102732 1.764844 0.000000 19 C 4.518749 5.361815 5.004143 0.000000 20 H 4.647046 5.320560 5.326590 1.098981 0.000000 21 H 5.515916 6.395639 5.893170 1.098174 1.863595 22 O 3.790476 4.635668 4.084059 1.439974 2.085707 23 O 4.234526 5.178459 4.695687 1.439970 2.085719 21 22 23 21 H 0.000000 22 O 2.054173 0.000000 23 O 2.054267 2.304142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -0.427853 0.779305 -0.802558 2 6 0 0.724005 1.302382 0.098795 3 6 0 0.723911 -1.302379 0.099041 4 6 0 -0.427823 -0.779378 -0.802492 5 1 0 -0.405042 1.233633 -1.810741 6 1 0 -0.404957 -1.233902 -1.810610 7 6 0 0.601024 0.670810 1.469698 8 1 0 0.523581 1.309808 2.334654 9 6 0 0.600836 -0.670537 1.469803 10 1 0 0.522820 -1.309355 2.334843 11 1 0 0.706731 -2.408462 0.144799 12 1 0 0.706982 2.408475 0.144349 13 6 0 2.040218 -0.773408 -0.536518 14 1 0 2.901671 -1.155914 0.039187 15 1 0 2.156422 -1.165703 -1.560537 16 6 0 2.040224 0.773195 -0.536739 17 1 0 2.901723 1.155848 0.038791 18 1 0 2.156317 1.165200 -1.560883 19 6 0 -2.325620 0.000017 0.335437 20 1 0 -2.106825 0.000013 1.412417 21 1 0 -3.388594 0.000136 0.059623 22 8 0 -1.722742 1.152082 -0.283281 23 8 0 -1.722804 -1.152060 -0.283307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269131 1.1689373 1.0615286 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0166953711 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoproduct_min_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=911009. 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) = -0.114057355305 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16104 -1.10571 -1.04411 -0.96524 -0.96060 Alpha occ. eigenvalues -- -0.95218 -0.85739 -0.80247 -0.77611 -0.76452 Alpha occ. eigenvalues -- -0.66412 -0.63923 -0.63775 -0.61712 -0.58689 Alpha occ. eigenvalues -- -0.55833 -0.53873 -0.51921 -0.51501 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48548 -0.47210 -0.46958 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38070 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06159 0.08178 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13584 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15500 0.16499 0.17155 0.19036 0.19121 Alpha virt. eigenvalues -- 0.19571 0.20030 0.20334 0.20881 0.20981 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22494 0.22704 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.899154 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122518 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122515 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899158 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862666 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862656 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.159103 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854596 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159130 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858968 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858971 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.271137 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858616 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867852 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271145 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858618 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867850 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773268 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.884061 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865806 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483805 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483813 Mulliken charges: 1 1 C 0.100846 2 C -0.122518 3 C -0.122515 4 C 0.100842 5 H 0.137334 6 H 0.137344 7 C -0.159103 8 H 0.145404 9 C -0.159130 10 H 0.145406 11 H 0.141032 12 H 0.141029 13 C -0.271137 14 H 0.141384 15 H 0.132148 16 C -0.271145 17 H 0.141382 18 H 0.132150 19 C 0.226732 20 H 0.115939 21 H 0.134194 22 O -0.483805 23 O -0.483813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238180 2 C 0.018512 3 C 0.018517 4 C 0.238186 7 C -0.013699 9 C -0.013724 13 C 0.002395 16 C 0.002387 19 C 0.476865 22 O -0.483805 23 O -0.483813 APT charges: 1 1 C 0.267584 2 C -0.121298 3 C -0.121300 4 C 0.267605 5 H 0.093283 6 H 0.093296 7 C -0.180124 8 H 0.162877 9 C -0.180158 10 H 0.162877 11 H 0.125633 12 H 0.125629 13 C -0.278373 14 H 0.137282 15 H 0.128523 16 C -0.278383 17 H 0.137283 18 H 0.128522 19 C 0.472364 20 H 0.044642 21 H 0.108879 22 O -0.648319 23 O -0.648350 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.360868 2 C 0.004332 3 C 0.004333 4 C 0.360901 7 C -0.017247 9 C -0.017281 13 C -0.012568 16 C -0.012578 19 C 0.625885 22 O -0.648319 23 O -0.648350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2773 Y= -0.0001 Z= -0.0402 Tot= 2.2776 N-N= 3.880166953711D+02 E-N=-6.996315515606D+02 KE=-3.767597232410D+01 Exact polarizability: 67.208 0.002 75.393 -4.155 0.000 58.121 Approx polarizability: 46.587 0.002 61.819 -5.054 0.000 43.059 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 --- -0.8713 -0.4927 -0.0031 0.1984 0.8379 2.0250 Low frequencies --- 101.4387 184.9704 224.1923 Diagonal vibrational polarizability: 11.8205498 6.1729207 12.4040943 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 -- 101.4387 184.9704 224.1923 Red. masses -- 4.5762 2.5957 1.8993 Frc consts -- 0.0277 0.0523 0.0562 IR Inten -- 0.3351 7.2123 0.0618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.00 0.00 -0.07 0.01 -0.04 -0.01 2 6 0.07 0.03 -0.07 -0.02 0.00 -0.04 0.01 0.02 -0.03 3 6 -0.07 0.03 0.07 -0.02 0.00 -0.04 -0.01 0.02 0.03 4 6 0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 -0.04 0.01 5 1 -0.18 0.11 0.07 -0.02 0.02 -0.06 -0.01 -0.06 -0.02 6 1 0.18 0.11 -0.07 -0.02 -0.02 -0.06 0.01 -0.06 0.02 7 6 0.06 0.12 -0.03 -0.11 0.00 -0.04 -0.02 0.08 -0.01 8 1 0.11 0.17 -0.06 -0.17 0.00 -0.05 -0.05 0.10 -0.03 9 6 -0.06 0.12 0.03 -0.11 0.00 -0.04 0.02 0.08 0.01 10 1 -0.11 0.17 0.06 -0.17 0.00 -0.05 0.05 0.10 0.03 11 1 -0.14 0.04 0.13 -0.02 0.00 -0.04 0.01 0.02 0.10 12 1 0.14 0.04 -0.13 -0.02 0.00 -0.04 -0.01 0.02 -0.10 13 6 0.00 -0.08 0.11 0.02 0.00 0.06 -0.08 -0.01 -0.14 14 1 -0.06 0.00 0.24 -0.02 0.00 0.12 0.01 -0.21 -0.41 15 1 0.09 -0.22 0.17 0.09 0.00 0.06 -0.35 0.17 -0.24 16 6 0.00 -0.08 -0.11 0.02 0.00 0.06 0.08 -0.01 0.14 17 1 0.06 0.00 -0.24 -0.02 0.00 0.12 -0.01 -0.21 0.41 18 1 -0.09 -0.22 -0.17 0.09 0.00 0.06 0.35 0.17 0.24 19 6 0.00 -0.16 0.00 0.21 0.00 0.22 0.00 -0.03 0.00 20 1 0.00 -0.40 0.00 0.58 0.00 0.14 0.00 -0.08 0.00 21 1 0.00 -0.07 0.00 0.11 0.00 0.60 0.00 0.01 0.00 22 8 0.03 -0.03 0.27 0.00 -0.02 -0.03 0.04 -0.02 0.04 23 8 -0.03 -0.03 -0.27 0.00 0.02 -0.03 -0.04 -0.02 -0.04 4 5 6 A A A Frequencies -- 238.8713 317.5645 352.4976 Red. masses -- 4.0532 4.6104 2.7530 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.7041 0.7909 1.9269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.05 0.19 0.06 -0.08 -0.01 -0.03 2 6 -0.03 0.00 0.10 0.07 0.04 0.03 -0.03 0.00 -0.09 3 6 -0.03 0.00 0.10 -0.07 0.04 -0.03 -0.03 0.00 -0.09 4 6 0.00 0.00 0.05 0.05 0.19 -0.06 -0.08 0.01 -0.03 5 1 0.13 -0.01 0.04 -0.03 0.31 0.11 -0.12 0.00 -0.03 6 1 0.13 0.01 0.04 0.03 0.31 -0.11 -0.12 0.00 -0.03 7 6 0.17 0.00 0.11 0.05 0.06 0.03 0.13 0.00 -0.07 8 1 0.36 0.00 0.13 0.12 0.04 0.04 0.33 0.00 -0.06 9 6 0.17 0.00 0.11 -0.05 0.06 -0.03 0.13 0.00 -0.07 10 1 0.36 0.00 0.13 -0.12 0.04 -0.04 0.33 0.00 -0.06 11 1 -0.04 0.00 0.11 -0.26 0.04 -0.02 -0.06 0.00 -0.13 12 1 -0.04 0.00 0.11 0.26 0.04 0.02 -0.06 0.00 -0.13 13 6 -0.07 0.00 -0.02 -0.04 -0.15 -0.04 0.09 0.00 0.14 14 1 -0.02 0.00 -0.11 -0.05 -0.26 -0.10 -0.04 0.01 0.36 15 1 -0.17 0.00 -0.03 -0.12 -0.12 -0.07 0.33 -0.01 0.18 16 6 -0.07 0.00 -0.02 0.04 -0.15 0.04 0.09 0.00 0.14 17 1 -0.02 0.00 -0.11 0.05 -0.26 0.11 -0.04 -0.01 0.36 18 1 -0.17 0.00 -0.03 0.12 -0.12 0.07 0.33 0.01 0.18 19 6 0.07 0.00 0.04 0.00 -0.11 0.00 -0.08 0.00 0.02 20 1 0.43 0.00 -0.04 0.00 0.02 0.00 -0.07 0.00 0.02 21 1 -0.01 0.00 0.38 0.00 -0.31 0.00 -0.09 0.00 0.03 22 8 -0.11 -0.03 -0.21 -0.20 -0.05 -0.12 -0.08 0.00 0.01 23 8 -0.11 0.03 -0.21 0.20 -0.05 0.12 -0.08 0.00 0.01 7 8 9 A A A Frequencies -- 375.9230 457.2780 527.6878 Red. masses -- 3.3034 4.1011 3.5178 Frc consts -- 0.2750 0.5053 0.5771 IR Inten -- 0.3355 3.0887 0.1487 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.04 -0.01 0.00 0.15 0.11 -0.02 0.07 2 6 0.08 0.03 0.04 0.17 -0.02 -0.01 0.08 0.06 0.13 3 6 -0.08 0.03 -0.04 0.17 0.02 -0.01 -0.08 0.06 -0.13 4 6 -0.07 -0.06 -0.04 -0.01 0.00 0.15 -0.11 -0.02 -0.07 5 1 0.13 -0.04 0.04 -0.01 -0.03 0.13 0.23 0.04 0.10 6 1 -0.13 -0.04 -0.04 -0.01 0.03 0.13 -0.23 0.04 -0.10 7 6 0.23 0.02 0.04 -0.07 0.00 -0.03 -0.13 0.12 0.10 8 1 0.58 0.00 0.09 -0.43 0.00 -0.06 -0.41 0.02 0.14 9 6 -0.23 0.02 -0.04 -0.07 0.00 -0.03 0.13 0.12 -0.10 10 1 -0.58 0.00 -0.09 -0.43 0.00 -0.06 0.41 0.02 -0.14 11 1 0.03 0.03 -0.03 0.27 0.02 -0.03 -0.13 0.06 -0.05 12 1 -0.03 0.03 0.03 0.27 -0.02 -0.03 0.13 0.06 0.05 13 6 -0.06 0.11 0.01 0.18 0.01 -0.07 0.00 -0.03 0.00 14 1 -0.10 0.08 0.04 0.19 -0.01 -0.10 -0.12 -0.03 0.20 15 1 -0.05 0.11 0.01 0.12 0.00 -0.07 0.21 -0.08 0.05 16 6 0.06 0.11 -0.01 0.18 -0.01 -0.07 0.00 -0.03 0.00 17 1 0.10 0.08 -0.04 0.19 0.01 -0.10 0.12 -0.03 -0.20 18 1 0.05 0.11 -0.01 0.12 0.00 -0.07 -0.21 -0.08 -0.05 19 6 0.00 -0.03 0.00 -0.12 0.00 0.06 0.00 -0.02 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 21 1 0.00 0.03 0.00 -0.15 0.00 0.18 0.00 0.13 0.00 22 8 0.05 -0.08 -0.05 -0.15 -0.04 -0.06 0.10 -0.09 -0.04 23 8 -0.05 -0.08 0.05 -0.15 0.04 -0.06 -0.10 -0.09 0.04 10 11 12 A A A Frequencies -- 589.2037 621.6301 689.9064 Red. masses -- 4.2539 6.6806 6.7939 Frc consts -- 0.8701 1.5210 1.9052 IR Inten -- 0.1708 2.2281 0.1019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.04 0.09 0.05 0.19 -0.13 0.07 0.10 2 6 -0.15 -0.01 0.09 0.01 0.36 0.00 0.01 -0.03 -0.01 3 6 0.15 -0.01 -0.09 0.01 -0.36 0.00 0.01 0.03 -0.01 4 6 0.05 -0.09 -0.04 0.09 -0.05 0.19 -0.13 -0.07 0.10 5 1 0.00 -0.11 0.03 0.09 -0.19 0.07 0.06 -0.16 0.00 6 1 0.00 -0.11 -0.03 0.09 0.19 0.07 0.06 0.16 0.00 7 6 0.08 0.14 0.14 0.02 0.01 -0.24 0.00 0.00 0.00 8 1 0.36 0.06 0.21 -0.05 -0.19 -0.08 -0.08 0.01 -0.02 9 6 -0.08 0.14 -0.14 0.02 -0.01 -0.24 0.00 0.00 0.00 10 1 -0.36 0.06 -0.21 -0.05 0.19 -0.08 -0.08 -0.01 -0.02 11 1 0.17 -0.01 0.08 0.04 -0.34 0.01 0.08 0.02 -0.02 12 1 -0.17 -0.01 -0.08 0.04 0.34 0.01 0.08 -0.02 -0.02 13 6 0.17 -0.13 -0.08 -0.13 -0.04 0.07 0.03 0.01 -0.01 14 1 0.21 -0.06 -0.11 -0.08 0.09 0.08 -0.01 0.02 0.06 15 1 0.24 -0.06 -0.10 -0.02 0.06 0.05 0.09 -0.03 0.01 16 6 -0.17 -0.13 0.08 -0.13 0.04 0.07 0.03 -0.01 -0.01 17 1 -0.21 -0.06 0.11 -0.08 -0.09 0.08 -0.01 -0.02 0.06 18 1 -0.24 -0.06 0.10 -0.02 -0.06 0.05 0.09 0.03 0.01 19 6 0.00 0.07 0.00 0.02 0.00 -0.01 0.22 0.00 -0.20 20 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.59 0.00 -0.26 21 1 0.00 0.01 0.00 0.02 0.00 -0.01 0.17 0.00 0.11 22 8 -0.01 0.06 0.03 0.01 -0.01 -0.02 -0.05 0.36 0.01 23 8 0.01 0.06 -0.03 0.01 0.01 -0.02 -0.05 -0.36 0.01 13 14 15 A A A Frequencies -- 753.8133 787.0510 834.8306 Red. masses -- 5.4731 1.2791 1.4774 Frc consts -- 1.8324 0.4668 0.6067 IR Inten -- 0.6011 21.4357 55.5325 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 2 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 3 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 4 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 5 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 6 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 7 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 8 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 9 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 10 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 11 1 -0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 0.01 -0.01 12 1 0.04 0.11 0.15 0.00 0.02 -0.01 0.06 -0.01 -0.01 13 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 14 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 15 1 0.08 -0.07 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 16 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 17 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 18 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 19 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 22 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 23 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 893.5306 912.3612 924.6642 Red. masses -- 2.9529 2.4801 3.2020 Frc consts -- 1.3891 1.2163 1.6130 IR Inten -- 31.1400 17.3733 12.7643 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 2 6 -0.03 0.03 -0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 3 6 0.03 0.03 0.03 -0.07 0.10 -0.07 -0.01 0.26 -0.02 4 6 -0.03 -0.03 -0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 5 1 0.06 0.24 0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 6 1 -0.06 0.24 -0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 7 6 0.02 -0.03 -0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 8 1 -0.07 0.12 -0.24 -0.13 0.10 -0.12 -0.01 -0.21 0.03 9 6 -0.02 -0.03 0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 10 1 0.07 0.12 0.24 -0.13 -0.09 -0.12 0.01 -0.21 -0.03 11 1 0.00 0.05 0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 12 1 0.00 0.05 -0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 13 6 0.09 -0.01 0.02 -0.01 0.01 0.03 0.00 -0.06 -0.03 14 1 0.25 0.04 -0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 15 1 -0.13 0.01 -0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 16 6 -0.09 -0.01 -0.02 -0.01 -0.01 0.03 0.00 -0.06 0.03 17 1 -0.25 0.04 0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 18 1 0.13 0.01 0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 19 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 20 1 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 21 1 0.00 0.32 0.00 0.05 0.00 -0.07 0.00 -0.28 0.00 22 8 0.02 -0.05 -0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 23 8 -0.02 -0.05 0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 19 20 21 A A A Frequencies -- 954.6368 965.6417 966.1693 Red. masses -- 1.5860 2.2648 1.8363 Frc consts -- 0.8516 1.2443 1.0099 IR Inten -- 5.6171 1.0026 0.4477 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.03 0.06 0.03 -0.01 -0.01 0.01 2 6 0.00 0.02 -0.01 0.06 -0.08 -0.04 -0.03 0.04 -0.02 3 6 0.00 0.02 0.01 0.06 0.08 -0.04 0.03 0.04 0.02 4 6 0.00 0.00 0.02 -0.03 -0.06 0.03 0.01 -0.01 -0.01 5 1 0.02 -0.06 -0.05 -0.05 0.11 0.05 -0.09 -0.01 0.00 6 1 -0.02 -0.06 0.05 -0.05 -0.11 0.05 0.09 -0.01 0.00 7 6 0.12 0.00 0.07 0.00 0.00 -0.02 -0.10 -0.01 0.08 8 1 -0.57 -0.10 0.07 0.06 0.08 -0.09 0.33 -0.19 0.24 9 6 -0.12 0.00 -0.07 0.00 0.00 -0.02 0.10 -0.01 -0.08 10 1 0.57 -0.10 -0.07 0.06 -0.09 -0.09 -0.33 -0.19 -0.24 11 1 0.02 0.01 -0.01 0.54 0.06 -0.13 0.01 0.03 0.00 12 1 -0.02 0.01 0.01 0.54 -0.06 -0.13 -0.01 0.03 0.00 13 6 0.03 0.00 0.07 -0.11 0.14 0.06 -0.03 0.00 0.12 14 1 0.16 -0.01 -0.17 -0.08 0.11 0.04 0.11 -0.04 -0.16 15 1 -0.26 -0.03 0.02 -0.08 0.18 0.02 -0.41 -0.11 0.08 16 6 -0.03 0.00 -0.07 -0.11 -0.14 0.06 0.04 0.00 -0.12 17 1 -0.16 -0.01 0.17 -0.08 -0.11 0.04 -0.11 -0.04 0.16 18 1 0.26 -0.03 -0.02 -0.07 -0.18 0.02 0.41 -0.11 -0.08 19 6 0.00 -0.03 0.00 0.05 0.00 0.02 0.00 0.07 0.00 20 1 0.00 0.03 0.00 -0.14 0.00 0.04 0.00 -0.07 0.00 21 1 0.00 -0.06 0.00 0.09 0.00 -0.22 0.00 0.19 0.00 22 8 0.01 0.01 0.00 0.01 -0.03 -0.02 -0.01 -0.03 0.01 23 8 -0.01 0.01 0.00 0.01 0.03 -0.02 0.01 -0.03 -0.01 22 23 24 A A A Frequencies -- 988.4332 1000.1200 1034.7293 Red. masses -- 1.8850 1.7092 2.0046 Frc consts -- 1.0851 1.0073 1.2645 IR Inten -- 42.0903 14.3478 3.5225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.03 -0.05 0.05 0.02 0.00 -0.02 -0.04 2 6 0.00 0.02 0.00 -0.04 0.01 0.01 0.02 0.11 -0.07 3 6 0.00 0.02 0.00 -0.04 -0.01 0.01 0.02 -0.11 -0.07 4 6 0.07 -0.01 0.03 -0.05 -0.05 0.02 0.00 0.02 -0.04 5 1 -0.35 0.05 -0.01 -0.04 0.02 0.01 -0.14 -0.40 -0.22 6 1 0.35 0.05 0.01 -0.04 -0.02 0.01 -0.14 0.40 -0.22 7 6 0.05 -0.01 0.02 0.01 0.00 0.00 -0.01 0.02 0.15 8 1 -0.20 -0.06 0.04 -0.05 -0.03 0.02 0.00 0.13 0.07 9 6 -0.05 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.02 0.15 10 1 0.20 -0.06 -0.04 -0.05 0.03 0.02 0.00 -0.13 0.07 11 1 0.04 0.02 0.03 -0.08 -0.01 0.10 0.13 -0.10 -0.29 12 1 -0.04 0.02 -0.03 -0.08 0.01 0.10 0.13 0.10 -0.29 13 6 -0.04 0.00 -0.05 0.05 -0.04 -0.02 0.00 0.02 -0.01 14 1 -0.17 -0.05 0.14 0.00 -0.09 0.00 -0.01 -0.03 -0.03 15 1 0.16 -0.02 -0.01 0.03 -0.04 -0.01 0.16 0.23 -0.08 16 6 0.04 0.00 0.05 0.05 0.04 -0.02 0.00 -0.02 -0.01 17 1 0.17 -0.05 -0.14 0.00 0.09 0.00 -0.01 0.03 -0.03 18 1 -0.16 -0.02 0.01 0.03 0.04 -0.01 0.16 -0.23 -0.08 19 6 0.00 0.18 0.00 0.16 0.00 0.10 -0.01 0.00 0.04 20 1 0.00 -0.23 0.00 -0.53 0.00 0.18 -0.10 0.00 0.04 21 1 0.00 0.61 0.00 0.30 0.00 -0.68 0.01 0.00 -0.06 22 8 -0.03 -0.08 0.01 -0.01 -0.01 -0.04 -0.01 0.02 -0.01 23 8 0.03 -0.08 -0.01 -0.01 0.01 -0.04 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 1049.7162 1061.9331 1067.7870 Red. masses -- 2.2876 1.6465 1.3021 Frc consts -- 1.4852 1.0939 0.8747 IR Inten -- 2.2500 2.8752 4.6223 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.06 0.06 -0.02 -0.04 -0.05 -0.01 0.00 2 6 0.06 -0.02 0.04 0.09 -0.01 0.00 0.05 0.01 -0.01 3 6 0.06 0.02 0.04 -0.09 -0.01 0.00 -0.05 0.01 0.01 4 6 0.03 0.09 -0.06 -0.06 -0.02 0.04 0.05 -0.01 0.00 5 1 0.28 -0.25 -0.12 0.00 -0.24 -0.12 -0.25 0.03 0.01 6 1 0.28 0.25 -0.12 0.00 -0.24 0.12 0.25 0.03 -0.01 7 6 0.00 0.00 -0.05 -0.01 0.00 0.00 -0.01 -0.01 0.01 8 1 0.04 -0.09 0.02 0.05 0.02 -0.01 0.02 -0.06 0.05 9 6 0.00 0.00 -0.05 0.01 0.00 -0.01 0.01 -0.01 -0.01 10 1 0.04 0.09 0.02 -0.05 0.02 0.01 -0.02 -0.06 -0.05 11 1 -0.03 0.02 -0.04 -0.44 0.00 -0.04 -0.29 0.01 0.06 12 1 -0.03 -0.02 -0.04 0.44 0.00 0.04 0.29 0.01 -0.06 13 6 -0.03 0.03 0.03 0.09 0.02 0.00 0.04 0.01 -0.01 14 1 0.16 0.30 -0.06 0.16 0.07 -0.10 0.04 0.02 -0.03 15 1 -0.16 -0.20 0.10 0.02 0.18 -0.06 0.04 0.10 -0.04 16 6 -0.03 -0.03 0.03 -0.09 0.02 0.00 -0.04 0.01 0.01 17 1 0.16 -0.30 -0.06 -0.16 0.07 0.10 -0.04 0.02 0.03 18 1 -0.16 0.20 0.10 -0.02 0.18 0.06 -0.04 0.10 0.04 19 6 -0.08 0.00 0.18 0.00 0.04 0.00 0.00 0.07 0.00 20 1 -0.35 0.00 0.18 0.00 -0.45 0.00 0.00 0.68 0.00 21 1 0.00 0.00 -0.12 0.00 0.19 0.00 0.00 -0.42 0.00 22 8 -0.01 0.10 -0.03 -0.06 0.00 0.01 0.03 -0.04 0.02 23 8 -0.01 -0.10 -0.03 0.06 0.00 -0.01 -0.03 -0.04 -0.02 28 29 30 A A A Frequencies -- 1081.5309 1086.4919 1108.8543 Red. masses -- 2.9743 1.5277 1.5201 Frc consts -- 2.0498 1.0625 1.1012 IR Inten -- 14.0955 14.3089 40.5746 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 -0.10 0.09 0.04 -0.01 0.05 -0.05 0.01 2 6 -0.03 -0.01 0.02 -0.02 -0.02 -0.02 0.07 0.01 -0.03 3 6 0.03 -0.01 -0.02 -0.02 0.02 -0.02 0.07 -0.01 -0.03 4 6 -0.19 -0.01 0.10 0.09 -0.04 -0.01 0.05 0.05 0.01 5 1 0.06 0.25 0.05 0.24 0.16 0.06 -0.04 0.38 0.20 6 1 -0.06 0.25 -0.05 0.24 -0.16 0.06 -0.04 -0.38 0.20 7 6 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 8 1 -0.02 0.12 -0.09 0.01 0.12 -0.09 0.08 0.22 -0.13 9 6 -0.01 0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 10 1 0.02 0.12 0.09 0.01 -0.12 -0.09 0.08 -0.22 -0.13 11 1 0.29 -0.01 -0.23 0.01 0.02 0.19 -0.30 -0.02 -0.30 12 1 -0.29 -0.01 0.22 0.01 -0.02 0.19 -0.30 0.02 -0.30 13 6 0.00 -0.02 0.01 -0.02 -0.02 -0.02 -0.04 -0.04 0.02 14 1 0.03 -0.01 -0.02 -0.24 -0.32 0.11 0.08 0.14 -0.04 15 1 -0.04 -0.08 0.03 0.20 0.29 -0.11 0.00 0.01 0.00 16 6 0.00 -0.02 -0.01 -0.02 0.02 -0.02 -0.04 0.04 0.02 17 1 -0.02 -0.01 0.02 -0.24 0.32 0.11 0.08 -0.14 -0.04 18 1 0.04 -0.08 -0.03 0.20 -0.29 -0.11 0.00 -0.01 0.00 19 6 0.00 0.18 0.00 -0.07 0.00 0.09 0.07 0.00 -0.02 20 1 0.00 0.18 0.00 -0.15 0.00 0.08 -0.06 0.00 0.00 21 1 0.00 -0.56 0.00 -0.06 0.00 0.05 0.07 0.00 -0.12 22 8 -0.09 -0.06 0.08 -0.02 0.06 -0.01 -0.06 0.01 0.01 23 8 0.09 -0.06 -0.08 -0.02 -0.06 -0.01 -0.06 -0.01 0.01 31 32 33 A A A Frequencies -- 1115.2362 1115.5743 1144.4345 Red. masses -- 1.3577 1.3122 1.1290 Frc consts -- 0.9949 0.9622 0.8712 IR Inten -- 0.6691 0.9029 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.04 -0.01 -0.01 -0.03 0.00 0.01 2 6 0.05 -0.03 -0.04 -0.01 0.00 0.05 -0.01 -0.01 0.03 3 6 0.05 0.03 -0.04 0.01 -0.01 -0.05 0.01 -0.01 -0.03 4 6 0.01 -0.04 0.01 0.04 -0.01 0.01 0.04 0.00 -0.01 5 1 -0.16 -0.25 -0.13 -0.03 -0.08 -0.03 -0.04 -0.19 -0.07 6 1 -0.16 0.25 -0.13 0.03 -0.09 0.04 0.04 -0.19 0.07 7 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 0.02 -0.01 8 1 0.05 0.35 -0.27 0.02 0.16 -0.12 0.01 0.17 -0.12 9 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.02 0.01 10 1 0.05 -0.35 -0.26 -0.02 0.17 0.13 -0.01 0.17 0.12 11 1 0.00 0.03 0.39 0.04 -0.02 -0.38 -0.11 -0.02 -0.42 12 1 0.00 -0.03 0.40 -0.04 -0.02 0.37 0.11 -0.02 0.42 13 6 -0.04 -0.08 0.03 0.01 0.00 0.09 -0.03 0.00 -0.03 14 1 0.07 0.06 -0.03 -0.12 -0.41 -0.01 0.10 0.27 -0.04 15 1 -0.09 -0.10 0.03 0.00 0.32 -0.07 -0.12 -0.32 0.08 16 6 -0.04 0.08 0.03 -0.01 -0.01 -0.09 0.03 0.00 0.03 17 1 0.07 -0.07 -0.03 0.12 -0.41 0.01 -0.10 0.27 0.04 18 1 -0.09 0.11 0.04 0.01 0.32 0.06 0.12 -0.32 -0.08 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.02 0.00 -0.01 0.00 0.06 0.00 0.00 0.10 0.00 21 1 -0.01 0.00 0.02 0.00 0.06 0.00 0.00 0.05 0.00 22 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 1145.2328 1156.0065 1183.9131 Red. masses -- 4.0615 1.7013 1.4833 Frc consts -- 3.1386 1.3395 1.2250 IR Inten -- 155.1981 6.1534 2.3106 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.08 -0.05 -0.08 -0.06 -0.01 -0.02 0.02 0.01 2 6 -0.03 -0.04 0.02 0.12 -0.02 0.00 -0.05 0.03 0.01 3 6 -0.03 0.04 0.02 0.12 0.02 0.00 -0.05 -0.03 0.01 4 6 0.18 0.08 -0.05 -0.08 0.06 -0.01 -0.02 -0.02 0.01 5 1 -0.15 -0.36 -0.16 -0.09 -0.03 0.01 0.08 0.03 0.02 6 1 -0.15 0.36 -0.16 -0.09 0.03 0.01 0.08 -0.03 0.02 7 6 0.01 -0.02 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.23 0.12 0.08 -0.31 0.22 -0.01 0.20 -0.15 9 6 0.01 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 10 1 -0.03 0.23 0.12 0.08 0.31 0.22 -0.01 -0.20 -0.15 11 1 0.02 0.05 0.30 -0.19 0.04 0.24 -0.30 0.00 0.24 12 1 0.01 -0.05 0.29 -0.19 -0.04 0.24 -0.30 0.00 0.24 13 6 0.00 0.10 -0.01 -0.06 -0.04 0.00 0.04 0.13 -0.01 14 1 -0.08 -0.03 0.03 -0.04 0.02 0.03 0.21 0.34 -0.11 15 1 0.03 0.11 -0.02 0.27 0.35 -0.10 0.15 0.26 -0.06 16 6 0.00 -0.10 -0.01 -0.06 0.04 0.00 0.04 -0.13 -0.01 17 1 -0.07 0.02 0.03 -0.04 -0.02 0.03 0.21 -0.34 -0.11 18 1 0.03 -0.10 -0.02 0.27 -0.35 -0.10 0.15 -0.26 -0.06 19 6 0.19 0.00 -0.12 0.01 0.00 -0.01 -0.01 0.00 0.00 20 1 -0.13 0.00 -0.03 0.06 0.00 -0.02 0.03 0.00 0.00 21 1 0.13 0.00 -0.13 0.03 0.00 -0.05 -0.01 0.00 0.00 22 8 -0.18 -0.03 0.09 0.02 -0.01 -0.01 0.02 0.00 0.00 23 8 -0.18 0.03 0.09 0.02 0.01 -0.01 0.02 0.00 0.00 37 38 39 A A A Frequencies -- 1194.9172 1214.0881 1216.3806 Red. masses -- 1.8937 1.6052 1.6129 Frc consts -- 1.5931 1.3941 1.4060 IR Inten -- 0.7869 9.8471 0.6369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.09 -0.05 -0.04 -0.06 -0.10 -0.08 2 6 0.16 0.01 -0.01 0.02 0.03 0.06 -0.02 0.03 0.05 3 6 -0.16 0.01 0.01 0.02 -0.03 0.06 0.02 0.03 -0.05 4 6 0.02 -0.03 0.02 -0.08 0.05 -0.04 0.06 -0.10 0.08 5 1 -0.32 0.17 0.06 0.57 -0.08 -0.02 0.11 0.51 0.21 6 1 0.32 0.17 -0.06 0.57 0.08 -0.02 -0.12 0.50 -0.21 7 6 -0.03 0.01 0.01 0.00 0.01 -0.01 0.01 0.01 -0.04 8 1 0.04 0.00 0.01 0.04 0.24 -0.18 0.00 -0.06 0.03 9 6 0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.04 10 1 -0.04 0.00 -0.01 0.04 -0.24 -0.18 0.00 -0.05 -0.02 11 1 0.50 -0.01 -0.18 0.16 -0.03 -0.04 -0.31 0.02 -0.09 12 1 -0.50 -0.01 0.18 0.16 0.03 -0.04 0.31 0.02 0.09 13 6 0.08 0.00 -0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 14 1 0.08 0.02 -0.05 -0.05 -0.10 0.01 0.01 0.03 -0.02 15 1 -0.08 -0.11 0.01 0.09 0.03 -0.01 -0.06 -0.06 0.02 16 6 -0.08 0.00 0.03 0.00 0.02 -0.01 0.01 0.01 -0.01 17 1 -0.08 0.02 0.05 -0.05 0.10 0.01 -0.01 0.03 0.02 18 1 0.08 -0.11 -0.01 0.09 -0.03 -0.01 0.06 -0.06 -0.02 19 6 0.00 -0.04 0.00 0.06 0.00 -0.05 0.00 -0.01 0.00 20 1 0.00 -0.14 0.00 0.05 0.00 -0.03 0.00 -0.28 0.00 21 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.10 0.00 22 8 0.01 0.03 -0.03 -0.03 -0.05 0.04 0.01 0.03 -0.01 23 8 -0.01 0.03 0.03 -0.03 0.05 0.04 -0.01 0.03 0.01 40 41 42 A A A Frequencies -- 1232.1845 1234.3056 1266.0044 Red. masses -- 1.6095 1.8903 1.4280 Frc consts -- 1.4397 1.6968 1.3485 IR Inten -- 3.6722 3.3262 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.05 0.02 0.16 0.01 0.00 0.01 -0.02 2 6 0.07 0.00 0.07 0.01 -0.05 -0.06 0.00 0.01 0.12 3 6 -0.07 0.00 -0.07 0.01 0.05 -0.06 0.00 0.01 -0.12 4 6 0.08 0.01 0.05 0.02 -0.16 0.01 0.00 0.01 0.02 5 1 0.50 -0.05 -0.03 0.42 -0.17 -0.10 -0.26 -0.04 -0.04 6 1 -0.50 -0.05 0.03 0.42 0.17 -0.10 0.26 -0.04 0.04 7 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 0.02 8 1 0.02 0.03 -0.04 -0.02 -0.22 0.17 0.03 0.34 -0.27 9 6 0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 10 1 -0.02 0.03 0.04 -0.02 0.22 0.17 -0.03 0.34 0.27 11 1 0.16 0.01 0.23 -0.21 0.03 -0.21 0.01 0.03 0.39 12 1 -0.16 0.01 -0.23 -0.21 -0.03 -0.21 -0.01 0.02 -0.39 13 6 0.03 0.00 0.00 -0.02 -0.05 0.02 -0.02 0.01 0.03 14 1 0.04 0.05 -0.01 0.15 0.18 -0.10 0.08 -0.01 -0.12 15 1 -0.12 -0.04 0.00 0.03 0.06 -0.01 -0.02 -0.08 0.05 16 6 -0.03 0.00 0.00 -0.02 0.05 0.02 0.02 0.01 -0.03 17 1 -0.04 0.05 0.01 0.15 -0.18 -0.10 -0.08 -0.01 0.12 18 1 0.12 -0.04 0.00 0.03 -0.06 -0.01 0.02 -0.08 -0.05 19 6 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 20 1 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 -0.20 0.00 21 1 0.00 0.31 0.00 -0.04 0.00 0.13 0.00 -0.18 0.00 22 8 -0.04 -0.03 0.05 -0.02 -0.03 0.03 0.02 0.01 -0.02 23 8 0.04 -0.03 -0.05 -0.02 0.03 0.03 -0.02 0.01 0.02 43 44 45 A A A Frequencies -- 1269.8411 1284.4792 1290.6232 Red. masses -- 1.6486 1.1253 1.1233 Frc consts -- 1.5662 1.0939 1.1024 IR Inten -- 9.2911 19.2703 3.6463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.02 0.01 -0.01 -0.01 0.02 0.01 0.00 2 6 0.10 0.01 0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 3 6 0.10 -0.01 0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.07 -0.02 -0.01 -0.01 0.01 0.02 -0.01 0.00 5 1 -0.10 -0.14 -0.10 -0.01 0.01 0.00 0.06 -0.01 -0.01 6 1 -0.10 0.14 -0.10 0.01 0.01 0.00 0.06 0.01 -0.01 7 6 -0.01 0.00 -0.02 0.00 0.02 -0.02 0.00 0.00 0.01 8 1 0.05 0.09 -0.08 0.00 -0.10 0.07 -0.01 -0.03 0.03 9 6 -0.01 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 0.01 10 1 0.05 -0.09 -0.08 0.00 -0.10 -0.07 -0.01 0.03 0.03 11 1 -0.43 -0.01 -0.14 0.01 -0.01 -0.02 -0.02 0.00 0.03 12 1 -0.43 0.01 -0.14 -0.01 -0.01 0.02 -0.02 0.00 0.03 13 6 0.00 0.09 -0.02 -0.04 0.03 0.02 -0.01 0.01 0.01 14 1 -0.25 -0.30 0.13 0.18 -0.17 -0.42 0.02 -0.07 -0.08 15 1 -0.09 -0.17 0.06 0.42 -0.16 0.14 0.05 -0.09 0.05 16 6 0.00 -0.09 -0.02 0.04 0.03 -0.02 -0.01 -0.01 0.01 17 1 -0.25 0.30 0.13 -0.18 -0.17 0.42 0.02 0.07 -0.08 18 1 -0.09 0.17 0.06 -0.42 -0.16 -0.14 0.05 0.09 0.05 19 6 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.05 20 1 -0.02 0.00 0.00 0.00 0.14 0.00 0.70 0.00 -0.10 21 1 -0.02 0.00 0.04 0.00 0.15 0.00 0.12 0.00 -0.65 22 8 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 23 8 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 46 47 48 A A A Frequencies -- 1293.2847 1293.8457 1296.2743 Red. masses -- 1.6063 1.1334 1.6175 Frc consts -- 1.5829 1.1179 1.6014 IR Inten -- 6.3373 22.9150 0.2806 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 2 6 -0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 -0.07 3 6 0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 0.07 4 6 -0.06 -0.04 0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 5 1 -0.08 0.15 0.07 -0.03 -0.05 -0.03 0.29 -0.04 -0.01 6 1 0.08 0.15 -0.07 -0.03 0.05 -0.03 -0.29 -0.04 0.01 7 6 0.00 -0.04 0.08 0.00 0.00 -0.01 -0.01 -0.03 0.07 8 1 0.01 0.26 -0.17 0.01 0.03 -0.03 0.01 0.15 -0.08 9 6 0.00 -0.04 -0.08 0.00 0.00 -0.01 0.01 -0.03 -0.07 10 1 -0.01 0.26 0.17 0.01 -0.03 -0.03 -0.01 0.15 0.08 11 1 -0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.04 12 1 0.14 0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 0.04 13 6 0.03 0.03 -0.02 0.04 -0.04 -0.02 0.04 0.07 -0.03 14 1 -0.12 -0.18 0.07 -0.12 0.26 0.39 -0.13 -0.34 -0.04 15 1 -0.07 -0.14 0.04 -0.34 0.28 -0.17 0.05 -0.28 0.11 16 6 -0.03 0.03 0.02 0.04 0.04 -0.02 -0.04 0.07 0.03 17 1 0.12 -0.18 -0.07 -0.12 -0.26 0.39 0.13 -0.34 0.04 18 1 0.07 -0.13 -0.04 -0.34 -0.28 -0.17 -0.05 -0.28 -0.11 19 6 0.00 -0.11 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 20 1 0.00 0.48 0.00 0.17 0.00 -0.03 0.00 -0.33 0.00 21 1 0.00 0.52 0.00 0.03 0.00 -0.16 0.00 -0.38 0.00 22 8 -0.04 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 23 8 0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 49 50 51 A A A Frequencies -- 1312.0493 1332.4867 1746.1150 Red. masses -- 1.7601 1.7878 8.3659 Frc consts -- 1.7852 1.8702 15.0283 IR Inten -- 19.8563 16.7096 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.00 2 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 -0.04 0.00 3 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 0.04 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 5 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 -0.01 -0.01 -0.01 6 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 -0.01 0.01 -0.01 7 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 0.57 -0.05 8 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 -0.03 0.15 0.29 9 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 -0.57 -0.05 10 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 -0.03 -0.15 0.29 11 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 -0.02 -0.01 0.24 12 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 -0.02 0.01 0.24 13 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 -0.01 0.00 14 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 0.01 0.00 15 1 0.39 0.16 -0.03 -0.27 -0.33 0.09 0.01 0.01 0.00 16 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 0.01 0.00 17 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 -0.01 0.00 18 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 0.01 -0.01 0.00 19 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.7060 2666.5848 2688.6298 Red. masses -- 1.0897 1.0812 1.0921 Frc consts -- 4.5450 4.5298 4.6513 IR Inten -- 22.5881 0.1328 66.8147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.03 0.06 6 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.03 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 0.00 0.06 14 1 0.00 0.00 0.00 0.40 -0.18 0.24 -0.39 0.18 -0.23 15 1 0.00 0.00 0.00 -0.08 0.19 0.46 0.07 -0.19 -0.46 16 6 0.00 0.00 0.00 0.02 0.00 0.05 0.03 0.00 0.06 17 1 0.00 0.00 0.00 -0.40 -0.18 -0.24 -0.39 -0.18 -0.23 18 1 0.00 0.00 0.00 0.08 0.19 -0.46 0.07 0.19 -0.46 19 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.48 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2695.7135 2702.4122 2705.4217 Red. masses -- 1.0673 1.0622 1.0486 Frc consts -- 4.5698 4.5707 4.5222 IR Inten -- 17.4104 70.9926 39.9663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 0.00 0.02 -0.04 0.00 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 -0.01 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 -0.03 -0.05 0.00 -0.02 -0.04 0.00 -0.01 -0.02 5 1 0.03 0.28 -0.64 -0.02 -0.26 0.58 -0.01 -0.12 0.26 6 1 -0.03 0.28 0.65 -0.02 0.26 0.57 -0.01 0.12 0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 12 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 0.01 0.04 -0.02 0.02 0.02 -0.01 0.01 15 1 0.00 0.01 0.01 -0.01 0.01 0.03 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.01 -0.01 0.04 0.02 0.02 0.02 0.01 0.01 18 1 0.00 0.01 -0.01 -0.01 -0.01 0.03 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.02 20 1 0.00 0.00 0.00 0.05 0.00 0.22 -0.10 0.00 -0.44 21 1 0.00 0.00 0.00 -0.34 0.00 -0.08 0.77 0.00 0.18 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2717.4389 2718.8968 2748.0569 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6445 4.6528 4.6805 IR Inten -- 97.8866 1.2590 27.2632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.02 -0.04 0.00 -0.04 0.09 0.00 0.00 -0.01 6 1 0.00 0.02 0.04 0.00 0.04 0.09 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 -0.02 0.03 0.00 -0.04 0.05 0.00 0.00 0.00 11 1 0.01 0.70 -0.03 0.01 0.69 -0.03 0.00 0.04 0.00 12 1 -0.01 0.70 0.03 0.01 -0.69 -0.03 0.00 0.04 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 14 1 0.02 -0.01 0.01 0.03 -0.02 0.02 -0.39 0.17 -0.27 15 1 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.05 0.17 0.46 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 17 1 -0.02 -0.01 -0.01 0.03 0.02 0.02 0.39 0.17 0.27 18 1 0.00 -0.01 0.03 0.00 0.02 -0.04 0.05 0.17 -0.46 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7031 2765.9905 2778.6086 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8300 4.9338 IR Inten -- 55.9747 93.7518 73.7383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 8 1 0.00 0.02 0.03 -0.05 0.42 0.56 -0.05 0.42 0.56 9 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 10 1 0.00 -0.02 0.03 0.05 0.42 -0.56 -0.05 -0.42 0.56 11 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 12 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 13 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.39 0.17 -0.27 0.00 0.00 0.00 0.02 -0.01 0.01 15 1 -0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.39 -0.17 -0.27 0.00 0.00 0.00 0.02 0.01 0.01 18 1 -0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.389041543.916181700.13434 X 0.99970 0.00000 -0.02439 Y 0.00000 1.00000 0.00000 Z 0.02439 0.00000 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05095 Rotational constants (GHZ): 2.02691 1.16894 1.06153 Zero-point vibrational energy 485013.3 (Joules/Mol) 115.92097 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.95 266.13 322.56 343.68 456.90 (Kelvin) 507.16 540.87 657.92 759.22 847.73 894.39 992.62 1084.57 1132.39 1201.13 1285.59 1312.68 1330.38 1373.51 1389.34 1390.10 1422.13 1438.95 1488.74 1510.31 1527.88 1536.31 1556.08 1563.22 1595.39 1604.57 1605.06 1646.58 1647.73 1663.23 1703.38 1719.22 1746.80 1750.10 1772.84 1775.89 1821.50 1827.02 1848.08 1856.92 1860.75 1861.55 1865.05 1887.74 1917.15 2512.27 3828.16 3836.62 3868.33 3878.53 3888.16 3892.49 3909.78 3911.88 3953.84 3954.77 3979.64 3997.79 Zero-point correction= 0.184732 (Hartree/Particle) Thermal correction to Energy= 0.193002 Thermal correction to Enthalpy= 0.193946 Thermal correction to Gibbs Free Energy= 0.151862 Sum of electronic and zero-point Energies= 0.070674 Sum of electronic and thermal Energies= 0.078944 Sum of electronic and thermal Enthalpies= 0.079889 Sum of electronic and thermal Free Energies= 0.037804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.110 34.989 88.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.333 29.028 18.369 Vibration 1 0.604 1.948 3.426 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140828D-69 -69.851310 -160.838586 Total V=0 0.131598D+16 15.119249 34.813357 Vib (Bot) 0.349076D-83 -83.457079 -192.167027 Vib (Bot) 1 0.202260D+01 0.305911 0.704386 Vib (Bot) 2 0.108397D+01 0.035017 0.080629 Vib (Bot) 3 0.880732D+00 -0.055156 -0.127002 Vib (Bot) 4 0.821285D+00 -0.085506 -0.196885 Vib (Bot) 5 0.592810D+00 -0.227085 -0.522882 Vib (Bot) 6 0.522556D+00 -0.281867 -0.649023 Vib (Bot) 7 0.482331D+00 -0.316655 -0.729125 Vib (Bot) 8 0.372794D+00 -0.428531 -0.986730 Vib (Bot) 9 0.303727D+00 -0.517516 -1.191625 Vib (Bot) 10 0.256236D+00 -0.591360 -1.361656 Vib (V=0) 0.326197D+02 1.513480 3.484916 Vib (V=0) 1 0.258349D+01 0.412207 0.949141 Vib (V=0) 2 0.169373D+01 0.228844 0.526932 Vib (V=0) 3 0.151276D+01 0.179771 0.413938 Vib (V=0) 4 0.146151D+01 0.164803 0.379473 Vib (V=0) 5 0.127551D+01 0.105686 0.243350 Vib (V=0) 6 0.122323D+01 0.087509 0.201497 Vib (V=0) 7 0.119473D+01 0.077268 0.177916 Vib (V=0) 8 0.112368D+01 0.050642 0.116608 Vib (V=0) 9 0.108502D+01 0.035438 0.081600 Vib (V=0) 10 0.106183D+01 0.026056 0.059997 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547255D+06 5.738190 13.212670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001821 0.000012019 0.000033511 2 6 0.000000812 -0.000001668 -0.000000347 3 6 0.000007015 -0.000000888 -0.000007309 4 6 -0.000019105 -0.000010623 -0.000004101 5 1 0.000001236 0.000000533 -0.000000670 6 1 -0.000000070 0.000012764 0.000003231 7 6 0.000027718 0.000015668 0.000002436 8 1 -0.000000796 0.000003684 -0.000009110 9 6 -0.000010503 -0.000024126 -0.000012564 10 1 -0.000002703 -0.000002542 0.000008584 11 1 0.000008469 0.000008417 0.000012920 12 1 -0.000006592 -0.000012672 0.000001683 13 6 0.000003258 0.000021026 -0.000000404 14 1 0.000003171 0.000003432 -0.000007393 15 1 0.000004641 0.000001971 -0.000003936 16 6 -0.000016766 -0.000015239 -0.000002858 17 1 0.000001017 -0.000002875 -0.000004202 18 1 -0.000000180 -0.000004893 -0.000002623 19 6 0.000016582 -0.000006648 0.000007757 20 1 -0.000020468 0.000012327 -0.000000084 21 1 -0.000003056 -0.000007492 -0.000001433 22 8 -0.000005477 -0.000014431 -0.000007406 23 8 0.000009976 0.000012256 -0.000005680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033511 RMS 0.000010329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026163 RMS 0.000005691 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00425 0.00588 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05807 0.06161 0.06203 0.06533 0.07038 Eigenvalues --- 0.07176 0.07191 0.07643 0.07918 0.08491 Eigenvalues --- 0.09000 0.09541 0.09740 0.09754 0.10039 Eigenvalues --- 0.14219 0.16118 0.18077 0.22175 0.23159 Eigenvalues --- 0.23587 0.24647 0.25108 0.25216 0.25388 Eigenvalues --- 0.25392 0.25539 0.25608 0.25890 0.26697 Eigenvalues --- 0.27421 0.28017 0.29400 0.30039 0.30074 Eigenvalues --- 0.30575 0.31558 0.33292 0.33941 0.34233 Eigenvalues --- 0.42122 0.46276 0.64213 Angle between quadratic step and forces= 65.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011084 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93536 -0.00002 0.00000 -0.00007 -0.00007 2.93529 R2 2.94548 0.00000 0.00000 0.00006 0.00006 2.94554 R3 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 R4 2.72890 0.00000 0.00000 0.00002 0.00002 2.72893 R5 2.86178 -0.00001 0.00000 -0.00003 -0.00003 2.86175 R6 2.09223 -0.00001 0.00000 -0.00004 -0.00004 2.09219 R7 2.93752 -0.00001 0.00000 0.00000 0.00000 2.93752 R8 2.93534 -0.00001 0.00000 -0.00004 -0.00004 2.93529 R9 2.86177 -0.00001 0.00000 -0.00002 -0.00002 2.86175 R10 2.09223 -0.00001 0.00000 -0.00005 -0.00005 2.09219 R11 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R12 2.09019 -0.00001 0.00000 -0.00004 -0.00004 2.09015 R13 2.72895 0.00000 0.00000 -0.00002 -0.00002 2.72893 R14 2.03746 0.00000 0.00000 0.00001 0.00001 2.03747 R15 2.53478 0.00002 0.00000 0.00004 0.00004 2.53482 R16 2.03746 0.00000 0.00000 0.00000 0.00000 2.03747 R17 2.08714 -0.00001 0.00000 -0.00003 -0.00003 2.08711 R18 2.08386 0.00000 0.00000 0.00002 0.00002 2.08388 R19 2.92266 -0.00003 0.00000 -0.00010 -0.00010 2.92255 R20 2.08713 -0.00001 0.00000 -0.00002 -0.00002 2.08711 R21 2.08386 0.00000 0.00000 0.00002 0.00002 2.08388 R22 2.07677 0.00002 0.00000 0.00008 0.00008 2.07685 R23 2.07525 0.00000 0.00000 0.00001 0.00001 2.07526 R24 2.72116 0.00000 0.00000 -0.00004 -0.00004 2.72112 R25 2.72115 -0.00001 0.00000 -0.00003 -0.00003 2.72112 A1 1.91421 0.00000 0.00000 0.00001 0.00001 1.91422 A2 1.95552 0.00000 0.00000 0.00003 0.00003 1.95555 A3 1.94910 0.00001 0.00000 0.00006 0.00006 1.94916 A4 1.99413 0.00000 0.00000 0.00000 0.00000 1.99413 A5 1.83190 -0.00001 0.00000 -0.00007 -0.00007 1.83183 A6 1.81340 0.00000 0.00000 -0.00003 -0.00003 1.81336 A7 1.90142 0.00000 0.00000 -0.00005 -0.00005 1.90137 A8 1.92719 0.00000 0.00000 0.00005 0.00005 1.92724 A9 1.85044 -0.00001 0.00000 -0.00003 -0.00003 1.85041 A10 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A11 1.87223 0.00000 0.00000 0.00007 0.00007 1.87230 A12 1.94974 0.00000 0.00000 -0.00006 -0.00006 1.94969 A13 1.90140 0.00000 0.00000 -0.00002 -0.00002 1.90137 A14 1.92714 0.00000 0.00000 0.00010 0.00010 1.92724 A15 1.85042 -0.00001 0.00000 -0.00001 -0.00001 1.85041 A16 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A17 1.87226 0.00000 0.00000 0.00004 0.00004 1.87230 A18 1.94980 0.00000 0.00000 -0.00011 -0.00011 1.94969 A19 1.91425 0.00000 0.00000 -0.00002 -0.00002 1.91422 A20 1.99423 -0.00001 0.00000 -0.00010 -0.00010 1.99413 A21 1.83182 0.00000 0.00000 0.00001 0.00001 1.83183 A22 1.95552 0.00000 0.00000 0.00004 0.00004 1.95555 A23 1.94910 0.00000 0.00000 0.00006 0.00006 1.94916 A24 1.81334 0.00000 0.00000 0.00003 0.00003 1.81336 A25 2.07704 0.00000 0.00000 0.00002 0.00002 2.07706 A26 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A27 2.20507 0.00000 0.00000 -0.00002 -0.00002 2.20505 A28 2.00110 -0.00001 0.00000 -0.00002 -0.00002 2.00108 A29 2.07705 0.00000 0.00000 0.00001 0.00001 2.07706 A30 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A31 1.90657 0.00000 0.00000 -0.00002 -0.00002 1.90655 A32 1.92607 0.00000 0.00000 -0.00004 -0.00004 1.92603 A33 1.91808 0.00001 0.00000 0.00003 0.00003 1.91811 A34 1.85318 0.00000 0.00000 0.00004 0.00004 1.85323 A35 1.92452 0.00000 0.00000 0.00002 0.00002 1.92455 A36 1.93437 0.00000 0.00000 -0.00004 -0.00004 1.93433 A37 1.91810 0.00000 0.00000 0.00001 0.00001 1.91811 A38 1.90654 0.00000 0.00000 0.00001 0.00001 1.90655 A39 1.92605 0.00000 0.00000 -0.00002 -0.00002 1.92603 A40 1.92452 0.00000 0.00000 0.00003 0.00003 1.92455 A41 1.93437 0.00000 0.00000 -0.00004 -0.00004 1.93433 A42 1.85321 0.00000 0.00000 0.00001 0.00001 1.85323 A43 2.02510 0.00000 0.00000 -0.00005 -0.00005 2.02505 A44 1.91529 0.00001 0.00000 0.00007 0.00007 1.91536 A45 1.91531 0.00001 0.00000 0.00005 0.00005 1.91536 A46 1.87261 0.00001 0.00000 0.00004 0.00004 1.87265 A47 1.87274 -0.00001 0.00000 -0.00009 -0.00009 1.87265 A48 1.85481 -0.00001 0.00000 -0.00002 -0.00002 1.85478 A49 1.90011 0.00001 0.00000 0.00003 0.00003 1.90015 A50 1.90013 0.00000 0.00000 0.00002 0.00002 1.90015 D1 -0.93845 0.00000 0.00000 0.00004 0.00004 -0.93841 D2 -3.09687 0.00000 0.00000 0.00002 0.00002 -3.09684 D3 1.07147 0.00000 0.00000 0.00008 0.00008 1.07155 D4 3.11096 0.00000 0.00000 0.00001 0.00001 3.11097 D5 0.95254 0.00000 0.00000 0.00000 0.00000 0.95253 D6 -1.16231 0.00000 0.00000 0.00005 0.00005 -1.16226 D7 1.08476 -0.00001 0.00000 0.00000 0.00000 1.08476 D8 -1.07366 0.00000 0.00000 -0.00002 -0.00002 -1.07368 D9 3.09467 0.00000 0.00000 0.00004 0.00004 3.09471 D10 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D11 -2.21213 0.00000 0.00000 -0.00008 -0.00008 -2.21221 D12 2.09631 0.00000 0.00000 -0.00007 -0.00007 2.09623 D13 2.21230 0.00000 0.00000 -0.00009 -0.00009 2.21221 D14 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D15 -1.97472 0.00000 0.00000 -0.00003 -0.00003 -1.97474 D16 -2.09606 -0.00001 0.00000 -0.00017 -0.00017 -2.09623 D17 1.97486 0.00000 0.00000 -0.00012 -0.00012 1.97474 D18 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D19 -1.81324 0.00000 0.00000 0.00012 0.00012 -1.81312 D20 0.25962 0.00000 0.00000 0.00012 0.00012 0.25975 D21 2.35884 0.00000 0.00000 0.00008 0.00008 2.35891 D22 -2.15237 0.00000 0.00000 0.00029 0.00029 -2.15208 D23 0.98923 0.00000 0.00000 0.00016 0.00016 0.98939 D24 -0.01273 0.00000 0.00000 0.00033 0.00033 -0.01240 D25 3.12887 0.00000 0.00000 0.00020 0.00020 3.12907 D26 2.13503 0.00001 0.00000 0.00031 0.00031 2.13535 D27 -1.00655 0.00001 0.00000 0.00018 0.00018 -1.00636 D28 -1.07417 0.00000 0.00000 0.00005 0.00005 -1.07412 D29 3.09548 0.00000 0.00000 0.00000 0.00000 3.09548 D30 1.06431 0.00000 0.00000 -0.00001 -0.00001 1.06430 D31 0.95555 0.00000 0.00000 0.00001 0.00001 0.95556 D32 -1.15799 0.00000 0.00000 -0.00004 -0.00004 -1.15803 D33 3.09403 0.00000 0.00000 -0.00005 -0.00005 3.09398 D34 3.10877 0.00000 0.00000 0.00004 0.00004 3.10880 D35 0.99523 0.00000 0.00000 -0.00002 -0.00002 0.99521 D36 -1.03594 0.00000 0.00000 -0.00003 -0.00003 -1.03596 D37 0.93829 0.00001 0.00000 0.00012 0.00012 0.93841 D38 -3.11096 0.00000 0.00000 -0.00001 -0.00001 -3.11097 D39 -1.08484 0.00000 0.00000 0.00009 0.00009 -1.08476 D40 3.09667 0.00001 0.00000 0.00018 0.00018 3.09684 D41 -0.95258 0.00000 0.00000 0.00005 0.00005 -0.95253 D42 1.07353 0.00000 0.00000 0.00014 0.00014 1.07368 D43 -1.07164 0.00000 0.00000 0.00009 0.00009 -1.07155 D44 1.16230 0.00000 0.00000 -0.00004 -0.00004 1.16226 D45 -3.09477 0.00000 0.00000 0.00006 0.00006 -3.09471 D46 -0.98947 0.00000 0.00000 0.00007 0.00007 -0.98939 D47 2.15190 0.00000 0.00000 0.00018 0.00018 2.15208 D48 -3.12904 0.00000 0.00000 -0.00004 -0.00004 -3.12907 D49 0.01234 0.00000 0.00000 0.00007 0.00007 0.01240 D50 1.00629 0.00000 0.00000 0.00007 0.00007 1.00636 D51 -2.13552 0.00000 0.00000 0.00017 0.00017 -2.13535 D52 -3.09558 0.00000 0.00000 0.00011 0.00011 -3.09548 D53 -1.06443 0.00000 0.00000 0.00013 0.00013 -1.06430 D54 1.07405 0.00000 0.00000 0.00007 0.00007 1.07412 D55 1.15790 0.00000 0.00000 0.00012 0.00012 1.15803 D56 -3.09413 0.00000 0.00000 0.00014 0.00014 -3.09398 D57 -0.95565 0.00000 0.00000 0.00009 0.00009 -0.95556 D58 -0.99537 0.00000 0.00000 0.00016 0.00016 -0.99521 D59 1.03578 0.00000 0.00000 0.00018 0.00018 1.03596 D60 -3.10892 0.00000 0.00000 0.00012 0.00012 -3.10880 D61 -0.25981 0.00000 0.00000 0.00006 0.00006 -0.25975 D62 1.81305 0.00000 0.00000 0.00007 0.00007 1.81312 D63 -2.35908 0.00000 0.00000 0.00016 0.00016 -2.35891 D64 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D65 -3.14115 -0.00001 0.00000 -0.00031 -0.00031 -3.14146 D66 -3.14138 0.00000 0.00000 -0.00034 -0.00034 3.14146 D67 0.00046 -0.00001 0.00000 -0.00046 -0.00046 0.00000 D68 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D69 2.10281 0.00000 0.00000 -0.00007 -0.00007 2.10274 D70 -2.13345 0.00000 0.00000 -0.00005 -0.00005 -2.13351 D71 -2.10263 0.00000 0.00000 -0.00011 -0.00011 -2.10274 D72 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D73 2.04700 0.00000 0.00000 -0.00007 -0.00007 2.04694 D74 2.13366 0.00000 0.00000 -0.00016 -0.00016 2.13351 D75 -2.04681 0.00000 0.00000 -0.00012 -0.00012 -2.04694 D76 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D77 1.64345 0.00000 0.00000 0.00000 0.00000 1.64345 D78 -2.42543 0.00001 0.00000 0.00001 0.00001 -2.42543 D79 -0.42633 0.00000 0.00000 -0.00009 -0.00009 -0.42642 D80 -1.64335 0.00000 0.00000 -0.00009 -0.00009 -1.64345 D81 2.42542 0.00000 0.00000 0.00000 0.00000 2.42543 D82 0.42641 0.00000 0.00000 0.00001 0.00001 0.42642 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000820 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.895335D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5587 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1061 -DE/DX = 0.0 ! ! R4 R(1,22) 1.4441 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5144 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1072 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5545 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5144 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1072 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5545 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1061 -DE/DX = 0.0 ! ! R13 R(4,23) 1.4441 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0782 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3413 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0782 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1045 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1027 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5466 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1045 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1027 -DE/DX = 0.0 ! ! R22 R(19,20) 1.099 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0982 -DE/DX = 0.0 ! ! R24 R(19,22) 1.44 -DE/DX = 0.0 ! ! R25 R(19,23) 1.44 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.6764 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.0433 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.6752 -DE/DX = 0.0 ! ! A4 A(4,1,5) 114.2552 -DE/DX = 0.0 ! ! A5 A(4,1,22) 104.96 -DE/DX = 0.0 ! ! A6 A(5,1,22) 103.9001 -DE/DX = 0.0 ! ! A7 A(1,2,7) 108.9434 -DE/DX = 0.0 ! ! A8 A(1,2,12) 110.4197 -DE/DX = 0.0 ! ! A9 A(1,2,16) 106.0222 -DE/DX = 0.0 ! ! A10 A(7,2,12) 112.2191 -DE/DX = 0.0 ! ! A11 A(7,2,16) 107.2711 -DE/DX = 0.0 ! ! A12 A(12,2,16) 111.712 -DE/DX = 0.0 ! ! A13 A(4,3,9) 108.9419 -DE/DX = 0.0 ! ! A14 A(4,3,11) 110.4172 -DE/DX = 0.0 ! ! A15 A(4,3,13) 106.0211 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.2191 -DE/DX = 0.0 ! ! A17 A(9,3,13) 107.2728 -DE/DX = 0.0 ! ! A18 A(11,3,13) 111.7152 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.6783 -DE/DX = 0.0 ! ! A20 A(1,4,6) 114.261 -DE/DX = 0.0 ! ! A21 A(1,4,23) 104.9556 -DE/DX = 0.0 ! ! A22 A(3,4,6) 112.0429 -DE/DX = 0.0 ! ! A23 A(3,4,23) 111.6754 -DE/DX = 0.0 ! ! A24 A(6,4,23) 103.8965 -DE/DX = 0.0 ! ! A25 A(2,7,8) 119.0054 -DE/DX = 0.0 ! ! A26 A(2,7,9) 114.6534 -DE/DX = 0.0 ! ! A27 A(8,7,9) 126.3412 -DE/DX = 0.0 ! ! A28 A(3,9,7) 114.6544 -DE/DX = 0.0 ! ! A29 A(3,9,10) 119.0059 -DE/DX = 0.0 ! ! A30 A(7,9,10) 126.3396 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2384 -DE/DX = 0.0 ! ! A32 A(3,13,15) 110.3558 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.8982 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.1795 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.2671 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.8311 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.8993 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.2368 -DE/DX = 0.0 ! ! A39 A(2,16,18) 110.3547 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.2666 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.8313 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.1813 -DE/DX = 0.0 ! ! A43 A(20,19,21) 116.0297 -DE/DX = 0.0 ! ! A44 A(20,19,22) 109.7381 -DE/DX = 0.0 ! ! A45 A(20,19,23) 109.7394 -DE/DX = 0.0 ! ! A46 A(21,19,22) 107.2926 -DE/DX = 0.0 ! ! A47 A(21,19,23) 107.3002 -DE/DX = 0.0 ! ! A48 A(22,19,23) 106.2726 -DE/DX = 0.0 ! ! A49 A(1,22,19) 108.8685 -DE/DX = 0.0 ! ! A50 A(4,23,19) 108.8694 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -53.769 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -177.4375 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 61.3906 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 178.2449 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 54.5763 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -66.5956 -DE/DX = 0.0 ! ! D7 D(22,1,2,7) 62.1522 -DE/DX = 0.0 ! ! D8 D(22,1,2,12) -61.5163 -DE/DX = 0.0 ! ! D9 D(22,1,2,16) 177.3118 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0077 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -126.7455 -DE/DX = 0.0 ! ! D12 D(2,1,4,23) 120.1094 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 126.7553 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0021 -DE/DX = 0.0 ! ! D15 D(5,1,4,23) -113.1429 -DE/DX = 0.0 ! ! D16 D(22,1,4,3) -120.0954 -DE/DX = 0.0 ! ! D17 D(22,1,4,6) 113.1514 -DE/DX = 0.0 ! ! D18 D(22,1,4,23) 0.0064 -DE/DX = 0.0 ! ! D19 D(2,1,22,19) -103.8908 -DE/DX = 0.0 ! ! D20 D(4,1,22,19) 14.8754 -DE/DX = 0.0 ! ! D21 D(5,1,22,19) 135.1515 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -123.322 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 56.6789 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) -0.7295 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 179.2713 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 122.3284 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -57.6708 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -61.5454 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 177.3578 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 60.9806 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 54.749 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -66.3478 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 177.275 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) 178.1193 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 57.0225 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -59.3547 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 53.7601 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -178.2449 -DE/DX = 0.0 ! ! D39 D(9,3,4,23) -62.1569 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 177.4261 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) -54.5789 -DE/DX = 0.0 ! ! D42 D(11,3,4,23) 61.509 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -61.4002 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 66.5948 -DE/DX = 0.0 ! ! D45 D(13,3,4,23) -177.3173 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -56.6922 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 123.295 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -179.2805 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) 0.7068 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 57.6564 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -122.3564 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -177.3639 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -60.9873 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 61.5384 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 66.343 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -177.2804 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -54.7547 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -57.0305 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 59.3461 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) -178.1282 -DE/DX = 0.0 ! ! D61 D(1,4,23,19) -14.8861 -DE/DX = 0.0 ! ! D62 D(3,4,23,19) 103.8799 -DE/DX = 0.0 ! ! D63 D(6,4,23,19) -135.165 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) 0.0113 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -179.9748 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 180.0123 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) 0.0261 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0059 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.4821 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -122.2377 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.4718 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0043 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 117.2845 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 122.25 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -117.2738 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0064 -DE/DX = 0.0 ! ! D77 D(20,19,22,1) 94.1627 -DE/DX = 0.0 ! ! D78 D(21,19,22,1) -138.9671 -DE/DX = 0.0 ! ! D79 D(23,19,22,1) -24.4269 -DE/DX = 0.0 ! ! D80 D(20,19,23,4) -94.1571 -DE/DX = 0.0 ! ! D81 D(21,19,23,4) 138.9666 -DE/DX = 0.0 ! ! D82 D(22,19,23,4) 24.4317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C9H12O2|ALS15|06-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,0.98517927,2.298504191,-1.6756661597|C,0.54106 2121,2.9888172908,-0.3569340062|C,-0.9215505907,0.874570685,-0.7758641 777|C,0.1100226389,1.0332823221,-1.9262777964|H,2.0746762312,2.1092012 561,-1.6986139858|H,0.6892035838,0.1062486143,-2.0953154153|C,-0.94879 48921,3.2533344997,-0.4180689442|H,-1.3063228735,4.2623675459,-0.28965 74384|C,-1.7019650256,2.1645978776,-0.633939966|H,-2.7769796608,2.1365 319281,-0.7115645139|H,-1.5805307588,0.0052563405,-0.9651957564|H,1.12 424985,3.9150821121,-0.1904000844|C,-0.0894273669,0.693073607,0.524534 8325|H,-0.7745353184,0.5272659093,1.3748191999|H,0.5385041654,-0.21074 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 18:21:38 2018.