Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6148. 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\exoproduct_min _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 -1.32666 3.77291 -0.0472 C -1.28108 4.6767 1.18181 C -3.3739 3.20342 1.26183 C -2.57097 2.89612 0.00078 H -0.40533 3.13712 -0.07743 H -2.28312 1.81394 -0.00402 C -2.53122 5.55195 1.20358 H -2.49866 6.22718 2.09634 H -2.54829 6.20131 0.29142 C -3.77595 4.6757 1.2504 H -4.37768 4.90553 2.16642 H -4.42625 4.87817 0.36152 H -4.2901 2.55842 1.29689 H -0.36486 5.32168 1.14676 C -2.42375 2.98947 2.48258 H -2.13607 1.90748 2.50515 C -1.33645 3.75429 2.44072 H -0.41485 3.11816 2.43805 C -2.91426 4.46218 -1.84303 H -3.55013 4.64431 -2.74318 H -3.05541 5.31679 -1.13747 O -3.44796 3.14672 -1.24006 O -1.49781 4.62006 -1.37534 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(1,23) 1.5846 estimate D2E/DX2 ! ! R5 R(2,7) 1.5262 estimate D2E/DX2 ! ! R6 R(2,14) 1.121 estimate D2E/DX2 ! ! R7 R(2,17) 1.5617 estimate D2E/DX2 ! ! R8 R(3,4) 1.5262 estimate D2E/DX2 ! ! R9 R(3,10) 1.5262 estimate D2E/DX2 ! ! R10 R(3,13) 1.121 estimate D2E/DX2 ! ! R11 R(3,15) 1.5617 estimate D2E/DX2 ! ! R12 R(4,6) 1.1198 estimate D2E/DX2 ! ! R13 R(4,22) 1.54 estimate D2E/DX2 ! ! R14 R(7,8) 1.1198 estimate D2E/DX2 ! ! R15 R(7,9) 1.1198 estimate D2E/DX2 ! ! R16 R(7,10) 1.5229 estimate D2E/DX2 ! ! R17 R(10,11) 1.1198 estimate D2E/DX2 ! ! R18 R(10,12) 1.1198 estimate D2E/DX2 ! ! R19 R(15,16) 1.1198 estimate D2E/DX2 ! ! R20 R(15,17) 1.33 estimate D2E/DX2 ! ! R21 R(17,18) 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) 1.5424 estimate D2E/DX2 ! ! R25 R(19,23) 1.5 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(2,1,23) 111.1969 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A5 A(4,1,23) 104.2377 estimate D2E/DX2 ! ! A6 A(5,1,23) 111.7016 estimate D2E/DX2 ! ! A7 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.8732 estimate D2E/DX2 ! ! A9 A(1,2,17) 107.356 estimate D2E/DX2 ! ! A10 A(7,2,14) 109.8745 estimate D2E/DX2 ! ! A11 A(7,2,17) 107.3488 estimate D2E/DX2 ! ! A12 A(14,2,17) 113.2051 estimate D2E/DX2 ! ! A13 A(4,3,10) 109.0642 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.8742 estimate D2E/DX2 ! ! A15 A(4,3,15) 107.35 estimate D2E/DX2 ! ! A16 A(10,3,13) 109.8752 estimate D2E/DX2 ! ! A17 A(10,3,15) 107.3546 estimate D2E/DX2 ! ! A18 A(13,3,15) 113.203 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(1,4,22) 110.2561 estimate D2E/DX2 ! ! A22 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A23 A(3,4,22) 109.4746 estimate D2E/DX2 ! ! A24 A(6,4,22) 107.4686 estimate D2E/DX2 ! ! A25 A(2,7,8) 109.4716 estimate D2E/DX2 ! ! A26 A(2,7,9) 109.4757 estimate D2E/DX2 ! ! A27 A(2,7,10) 109.8738 estimate D2E/DX2 ! ! A28 A(8,7,9) 107.4686 estimate D2E/DX2 ! ! A29 A(8,7,10) 110.2543 estimate D2E/DX2 ! ! A30 A(9,7,10) 110.2569 estimate D2E/DX2 ! ! A31 A(3,10,7) 109.8742 estimate D2E/DX2 ! ! A32 A(3,10,11) 109.4759 estimate D2E/DX2 ! ! A33 A(3,10,12) 109.4711 estimate D2E/DX2 ! ! A34 A(7,10,11) 110.2576 estimate D2E/DX2 ! ! A35 A(7,10,12) 110.2551 estimate D2E/DX2 ! ! A36 A(11,10,12) 107.4672 estimate D2E/DX2 ! ! A37 A(3,15,16) 107.7243 estimate D2E/DX2 ! ! A38 A(3,15,17) 113.2044 estimate D2E/DX2 ! ! A39 A(16,15,17) 110.2576 estimate D2E/DX2 ! ! A40 A(2,17,15) 113.2049 estimate D2E/DX2 ! ! A41 A(2,17,18) 107.7238 estimate D2E/DX2 ! ! A42 A(15,17,18) 110.2562 estimate D2E/DX2 ! ! A43 A(20,19,21) 108.1971 estimate D2E/DX2 ! ! A44 A(20,19,22) 104.8994 estimate D2E/DX2 ! ! A45 A(20,19,23) 140.5008 estimate D2E/DX2 ! ! A46 A(21,19,22) 111.2121 estimate D2E/DX2 ! ! A47 A(21,19,23) 80.902 estimate D2E/DX2 ! ! A48 A(22,19,23) 107.1352 estimate D2E/DX2 ! ! A49 A(4,22,19) 104.8762 estimate D2E/DX2 ! ! A50 A(1,23,19) 107.8821 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 56.469 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.2401 estimate D2E/DX2 ! ! D5 D(5,1,2,14) 58.7508 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -64.7489 estimate D2E/DX2 ! ! D7 D(23,1,2,7) 55.336 estimate D2E/DX2 ! ! D8 D(23,1,2,14) -65.1533 estimate D2E/DX2 ! ! D9 D(23,1,2,17) 171.347 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(2,1,4,22) 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(5,1,4,22) -118.4515 estimate D2E/DX2 ! ! D16 D(23,1,4,3) -119.1818 estimate D2E/DX2 ! ! D17 D(23,1,4,6) 120.0727 estimate D2E/DX2 ! ! D18 D(23,1,4,22) 1.5666 estimate D2E/DX2 ! ! D19 D(2,1,23,19) -105.0617 estimate D2E/DX2 ! ! D20 D(4,1,23,19) 13.2706 estimate D2E/DX2 ! ! D21 D(5,1,23,19) 132.3097 estimate D2E/DX2 ! ! D22 D(1,2,7,8) -179.3055 estimate D2E/DX2 ! ! D23 D(1,2,7,9) -61.7407 estimate D2E/DX2 ! ! D24 D(1,2,7,10) 59.4798 estimate D2E/DX2 ! ! D25 D(14,2,7,8) -58.817 estimate D2E/DX2 ! ! D26 D(14,2,7,9) 58.7478 estimate D2E/DX2 ! ! D27 D(14,2,7,10) 179.9683 estimate D2E/DX2 ! ! D28 D(17,2,7,8) 64.6789 estimate D2E/DX2 ! ! D29 D(17,2,7,9) -177.7563 estimate D2E/DX2 ! ! D30 D(17,2,7,10) -56.5358 estimate D2E/DX2 ! ! D31 D(1,2,17,15) -58.5939 estimate D2E/DX2 ! ! D32 D(1,2,17,18) 63.579 estimate D2E/DX2 ! ! D33 D(7,2,17,15) 58.5447 estimate D2E/DX2 ! ! D34 D(7,2,17,18) -179.2823 estimate D2E/DX2 ! ! D35 D(14,2,17,15) 179.9738 estimate D2E/DX2 ! ! D36 D(14,2,17,18) -57.8533 estimate D2E/DX2 ! ! D37 D(10,3,4,1) 59.4794 estimate D2E/DX2 ! ! D38 D(10,3,4,6) -179.3038 estimate D2E/DX2 ! ! D39 D(10,3,4,22) -61.7392 estimate D2E/DX2 ! ! D40 D(13,3,4,1) 179.9705 estimate D2E/DX2 ! ! D41 D(13,3,4,6) -58.8127 estimate D2E/DX2 ! ! D42 D(13,3,4,22) 58.7519 estimate D2E/DX2 ! ! D43 D(15,3,4,1) -56.5356 estimate D2E/DX2 ! ! D44 D(15,3,4,6) 64.6813 estimate D2E/DX2 ! ! D45 D(15,3,4,22) -177.7542 estimate D2E/DX2 ! ! D46 D(4,3,10,7) -59.5417 estimate D2E/DX2 ! ! D47 D(4,3,10,11) 179.2366 estimate D2E/DX2 ! ! D48 D(4,3,10,12) 61.6739 estimate D2E/DX2 ! ! D49 D(13,3,10,7) 179.9679 estimate D2E/DX2 ! ! D50 D(13,3,10,11) 58.7461 estimate D2E/DX2 ! ! D51 D(13,3,10,12) -58.8166 estimate D2E/DX2 ! ! D52 D(15,3,10,7) 56.4704 estimate D2E/DX2 ! ! D53 D(15,3,10,11) -64.7514 estimate D2E/DX2 ! ! D54 D(15,3,10,12) 177.6859 estimate D2E/DX2 ! ! D55 D(4,3,15,16) -63.6304 estimate D2E/DX2 ! ! D56 D(4,3,15,17) 58.5442 estimate D2E/DX2 ! ! D57 D(10,3,15,16) 179.2303 estimate D2E/DX2 ! ! D58 D(10,3,15,17) -58.5951 estimate D2E/DX2 ! ! D59 D(13,3,15,16) 57.7977 estimate D2E/DX2 ! ! D60 D(13,3,15,17) 179.9723 estimate D2E/DX2 ! ! D61 D(1,4,22,19) -15.2108 estimate D2E/DX2 ! ! D62 D(3,4,22,19) 105.7763 estimate D2E/DX2 ! ! D63 D(6,4,22,19) -135.4103 estimate D2E/DX2 ! ! D64 D(2,7,10,3) 0.0517 estimate D2E/DX2 ! ! D65 D(2,7,10,11) 120.8031 estimate D2E/DX2 ! ! D66 D(2,7,10,12) -120.692 estimate D2E/DX2 ! ! D67 D(8,7,10,3) -120.6921 estimate D2E/DX2 ! ! D68 D(8,7,10,11) 0.0593 estimate D2E/DX2 ! ! D69 D(8,7,10,12) 118.5642 estimate D2E/DX2 ! ! D70 D(9,7,10,3) 120.8021 estimate D2E/DX2 ! ! D71 D(9,7,10,11) -118.4465 estimate D2E/DX2 ! ! D72 D(9,7,10,12) 0.0584 estimate D2E/DX2 ! ! D73 D(3,15,17,2) 0.0447 estimate D2E/DX2 ! ! D74 D(3,15,17,18) -120.7038 estimate D2E/DX2 ! ! D75 D(16,15,17,2) 120.7943 estimate D2E/DX2 ! ! D76 D(16,15,17,18) 0.0458 estimate D2E/DX2 ! ! D77 D(20,19,22,4) 179.9979 estimate D2E/DX2 ! ! D78 D(21,19,22,4) -63.2645 estimate D2E/DX2 ! ! D79 D(23,19,22,4) 23.4201 estimate D2E/DX2 ! ! D80 D(20,19,23,1) -165.9146 estimate D2E/DX2 ! ! D81 D(21,19,23,1) 86.4503 estimate D2E/DX2 ! ! D82 D(22,19,23,1) -23.0663 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 -1.326658 3.772908 -0.047197 2 6 0 -1.281078 4.676705 1.181811 3 6 0 -3.373901 3.203422 1.261831 4 6 0 -2.570970 2.896120 0.000781 5 1 0 -0.405325 3.137122 -0.077427 6 1 0 -2.283121 1.813938 -0.004020 7 6 0 -2.531220 5.551955 1.203582 8 1 0 -2.498656 6.227178 2.096338 9 1 0 -2.548286 6.201312 0.291423 10 6 0 -3.775950 4.675703 1.250404 11 1 0 -4.377676 4.905533 2.166422 12 1 0 -4.426252 4.878169 0.361521 13 1 0 -4.290101 2.558417 1.296888 14 1 0 -0.364864 5.321677 1.146763 15 6 0 -2.423746 2.989474 2.482577 16 1 0 -2.136066 1.907475 2.505152 17 6 0 -1.336450 3.754285 2.440716 18 1 0 -0.414854 3.118163 2.438046 19 6 0 -2.914264 4.462185 -1.843031 20 1 0 -3.550133 4.644314 -2.743183 21 1 0 -3.055407 5.316788 -1.137474 22 8 0 -3.447960 3.146716 -1.240062 23 8 0 -1.497810 4.620057 -1.375343 --------------------------------------------------------------------- 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 H 2.739377 2.173254 3.257404 3.318024 3.757338 10 C 2.915105 2.495815 1.526232 2.486051 3.935921 11 H 3.935944 3.257413 2.173253 3.462936 4.893026 12 H 3.316041 3.256621 2.173195 2.738744 4.403608 13 H 3.473261 3.681658 1.121018 2.179300 4.161144 14 H 2.179283 1.121010 3.681650 3.473255 2.504507 15 C 2.866553 2.417526 1.561662 2.487911 3.263348 16 H 3.263352 3.186043 2.181183 2.727349 3.343233 17 C 2.488002 1.561655 2.417525 2.865968 2.754801 18 H 2.726996 2.181174 3.185390 3.261656 2.515562 19 C 2.494116 3.444268 3.381704 2.443369 3.341844 20 H 3.601601 4.533789 4.259973 3.397688 4.389499 21 H 2.561414 2.989487 3.213164 2.718444 3.591320 22 O 2.512959 3.591895 2.503631 1.540000 3.257213 23 O 1.584590 2.566947 3.532883 2.453028 2.253265 6 7 8 9 10 6 H 0.000000 7 C 3.936067 0.000000 8 H 4.892305 1.119822 0.000000 9 H 4.405298 1.119817 1.805782 0.000000 10 C 3.462920 1.522945 2.180404 2.180433 0.000000 11 H 4.319252 2.180440 2.298341 2.922556 1.119814 12 H 3.757145 2.180412 2.923190 2.298343 1.119820 13 H 2.504911 3.473274 4.160313 4.161197 2.179314 14 H 4.160317 2.179301 2.504934 2.504535 3.473259 15 C 2.754056 2.865954 3.261522 3.890061 2.487986 16 H 2.515218 3.890047 4.354128 4.848459 3.453505 17 C 3.261574 2.487889 2.754001 3.475047 2.866533 18 H 3.339926 3.453440 3.758320 4.320339 3.890165 19 C 3.285348 3.258246 4.336653 2.777481 3.218296 20 H 4.137555 4.175997 5.199233 3.554825 4.000090 21 H 3.761795 2.410522 3.405337 1.755364 2.575293 22 O 2.158923 3.549222 4.639179 3.533471 2.940713 23 O 3.220488 2.930396 3.954377 2.526258 3.476718 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 2.504538 2.504934 0.000000 14 H 4.161194 4.160309 4.802668 0.000000 15 C 2.754829 3.475065 2.252765 3.385641 0.000000 16 H 3.758710 4.320315 2.554113 4.079111 1.119817 17 C 3.263382 3.890121 3.385631 2.252779 1.330000 18 H 4.355735 4.847771 4.078369 2.554483 2.013502 19 C 4.291135 2.705401 3.921268 4.022068 4.595690 20 H 4.985708 3.234418 4.606592 5.073109 5.596054 21 H 3.582353 2.078121 3.880618 3.529417 4.349731 22 O 3.944862 2.553438 2.737044 4.464623 3.864166 23 O 4.573753 3.414541 4.380418 2.852517 4.289487 16 17 18 19 20 16 H 0.000000 17 C 2.013515 0.000000 18 H 2.105430 1.119820 0.000000 19 C 5.102825 4.619644 5.136250 0.000000 20 H 6.085630 5.706607 6.245338 1.117038 0.000000 21 H 5.073197 4.266108 4.958912 1.117174 1.809772 22 O 4.157332 4.286693 4.767496 1.542355 2.124291 23 O 4.777416 3.916363 4.239152 1.500000 2.466497 21 22 23 21 H 0.000000 22 O 2.207676 0.000000 23 O 1.722825 2.447881 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 0.282964 -0.739658 -0.929074 2 6 0 -0.851751 -1.270518 -0.057296 3 6 0 -0.754790 1.283439 0.100110 4 6 0 0.340143 0.779372 -0.836062 5 1 0 0.118368 -1.057173 -1.990245 6 1 0 0.203667 1.235272 -1.849733 7 6 0 -0.608314 -0.848704 1.389149 8 1 0 -1.430791 -1.245644 2.037201 9 1 0 0.351625 -1.296709 1.752188 10 6 0 -0.549887 0.670245 1.482642 11 1 0 -1.341899 1.046589 2.179109 12 1 0 0.440212 0.995648 1.892294 13 1 0 -0.712370 2.401534 0.169002 14 1 0 -0.894185 -2.388603 -0.126221 15 6 0 -2.117152 0.752006 -0.447920 16 1 0 -2.280545 1.209527 -1.456864 17 6 0 -2.167300 -0.574498 -0.530218 18 1 0 -2.359105 -0.890390 -1.587299 19 6 0 2.349360 -0.045743 0.282992 20 1 0 3.346567 0.280570 0.666234 21 1 0 1.753297 -0.431498 1.145535 22 8 0 1.714798 1.229834 -0.307850 23 8 0 1.693391 -1.216680 -0.386792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9721069 1.1627607 1.0662195 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 387.8769390788 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) = 0.526066577308E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 -- -1.16043 -1.06683 -1.00790 -0.98248 -0.95648 Alpha occ. eigenvalues -- -0.94524 -0.85069 -0.79018 -0.77746 -0.73612 Alpha occ. eigenvalues -- -0.65794 -0.64746 -0.61030 -0.59904 -0.57459 Alpha occ. eigenvalues -- -0.56618 -0.52588 -0.52120 -0.51033 -0.49771 Alpha occ. eigenvalues -- -0.48601 -0.48182 -0.47840 -0.46473 -0.42812 Alpha occ. eigenvalues -- -0.42714 -0.40004 -0.38644 -0.36979 -0.34675 Alpha virt. eigenvalues -- -0.00677 0.03301 0.05538 0.08882 0.11350 Alpha virt. eigenvalues -- 0.11531 0.12376 0.12533 0.13522 0.14187 Alpha virt. eigenvalues -- 0.14670 0.14746 0.17359 0.17538 0.17972 Alpha virt. eigenvalues -- 0.18451 0.18748 0.18966 0.19754 0.19958 Alpha virt. eigenvalues -- 0.20373 0.20710 0.21755 0.22034 0.22843 Alpha virt. eigenvalues -- 0.23056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.885251 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135724 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.929290 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866417 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864535 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 4.262948 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856723 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857792 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.266346 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857066 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858165 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851731 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851623 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.162666 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854066 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.166911 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854324 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.834635 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.832826 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870197 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.457508 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.495115 Mulliken charges: 1 1 C 0.114749 2 C -0.135724 3 C -0.128144 4 C 0.070710 5 H 0.133583 6 H 0.135465 7 C -0.262948 8 H 0.143277 9 H 0.142208 10 C -0.266346 11 H 0.142934 12 H 0.141835 13 H 0.148269 14 H 0.148377 15 C -0.162666 16 H 0.145934 17 C -0.166911 18 H 0.145676 19 C 0.165365 20 H 0.167174 21 H 0.129803 22 O -0.457508 23 O -0.495115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248332 2 C 0.012653 3 C 0.020125 4 C 0.206176 7 C 0.022538 10 C 0.018423 15 C -0.016732 17 C -0.021235 19 C 0.462343 22 O -0.457508 23 O -0.495115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0725 Y= 0.0468 Z= 0.0373 Tot= 1.0741 N-N= 3.878769390788D+02 E-N=-6.998578875879D+02 KE=-3.728343278464D+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 -0.008148477 0.012981098 -0.051090889 2 6 0.008072047 0.027617233 0.028711713 3 6 -0.025469729 0.002914424 0.035310100 4 6 -0.024443825 -0.012217201 -0.036656776 5 1 -0.002400297 0.012621104 -0.016863188 6 1 -0.008176615 0.003883781 -0.011249151 7 6 0.000683987 0.021448989 0.004160891 8 1 0.000074937 -0.002236509 -0.006282099 9 1 0.000322879 -0.000770846 0.004359163 10 6 -0.020742709 0.006844647 0.002778740 11 1 0.001829303 -0.001084590 -0.006377495 12 1 0.000682765 -0.000841097 0.006410493 13 1 0.005077602 0.001479032 0.002578084 14 1 -0.002920364 -0.004082518 0.003076971 15 6 -0.007586863 -0.042940032 -0.063183411 16 1 -0.024414014 0.002144436 0.033988931 17 6 0.039924785 -0.010096046 -0.065203038 18 1 0.007893110 0.024971758 0.032577197 19 6 -0.018671812 -0.020502014 0.076622665 20 1 0.039766195 -0.015273971 -0.002003067 21 1 -0.043672429 0.007718358 0.000412747 22 8 0.064071806 0.045760136 0.018835056 23 8 0.018247721 -0.060340173 0.009086364 ------------------------------------------------------------------- Cartesian Forces: Max 0.076622665 RMS 0.026019351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.067068646 RMS 0.014196206 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 --- 0.00464 0.00496 0.00689 0.01386 0.02083 Eigenvalues --- 0.02294 0.02871 0.03150 0.03539 0.03635 Eigenvalues --- 0.03776 0.04385 0.04608 0.04690 0.05013 Eigenvalues --- 0.05074 0.05142 0.05215 0.05729 0.06349 Eigenvalues --- 0.07098 0.07754 0.07900 0.07900 0.08278 Eigenvalues --- 0.08478 0.08949 0.09217 0.09345 0.09759 Eigenvalues --- 0.10215 0.10626 0.11756 0.12622 0.13887 Eigenvalues --- 0.16802 0.19063 0.20898 0.24447 0.24872 Eigenvalues --- 0.25444 0.25830 0.26061 0.26816 0.27532 Eigenvalues --- 0.27962 0.28593 0.29658 0.29839 0.31423 Eigenvalues --- 0.31461 0.31462 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 0.31852 0.31866 0.53607 RFO step: Lambda=-1.17299602D-01 EMin= 4.63692317D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.04038871 RMS(Int)= 0.00240777 Iteration 2 RMS(Cart)= 0.00225243 RMS(Int)= 0.00121365 Iteration 3 RMS(Cart)= 0.00000709 RMS(Int)= 0.00121363 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.01753 0.00000 0.02490 0.02504 2.90920 R2 2.87795 0.01672 0.00000 0.02627 0.02494 2.90289 R3 2.11615 -0.00869 0.00000 -0.01239 -0.01239 2.10376 R4 2.99444 -0.06707 0.00000 -0.11430 -0.11444 2.88000 R5 2.88417 0.01469 0.00000 0.02099 0.02085 2.90501 R6 2.11840 -0.00483 0.00000 -0.00691 -0.00691 2.11149 R7 2.95110 -0.01751 0.00000 -0.02763 -0.02738 2.92372 R8 2.88416 0.01742 0.00000 0.02760 0.02742 2.91158 R9 2.88416 0.01490 0.00000 0.02078 0.02057 2.90473 R10 2.11842 -0.00492 0.00000 -0.00704 -0.00704 2.11138 R11 2.95111 -0.01954 0.00000 -0.02970 -0.02948 2.92163 R12 2.11615 -0.00581 0.00000 -0.00828 -0.00828 2.10787 R13 2.91018 -0.06334 0.00000 -0.09551 -0.09612 2.81406 R14 2.11616 -0.00635 0.00000 -0.00906 -0.00906 2.10709 R15 2.11615 -0.00400 0.00000 -0.00571 -0.00571 2.11044 R16 2.87795 0.01521 0.00000 0.01915 0.01863 2.89658 R17 2.11614 -0.00642 0.00000 -0.00916 -0.00916 2.10698 R18 2.11615 -0.00564 0.00000 -0.00804 -0.00804 2.10811 R19 2.11615 -0.00766 0.00000 -0.01092 -0.01092 2.10522 R20 2.51334 0.04624 0.00000 0.04164 0.04222 2.55556 R21 2.11615 -0.00777 0.00000 -0.01108 -0.01108 2.10507 R22 2.11090 -0.02351 0.00000 -0.03332 -0.03332 2.07758 R23 2.11115 0.01168 0.00000 0.01656 0.01656 2.12771 R24 2.91463 -0.06340 0.00000 -0.09897 -0.09781 2.81682 R25 2.83459 -0.01826 0.00000 -0.02589 -0.02499 2.80960 A1 1.91767 -0.00158 0.00000 -0.00074 -0.00105 1.91662 A2 1.91068 0.00416 0.00000 0.01504 0.01486 1.92554 A3 1.94075 0.00168 0.00000 0.00188 0.00234 1.94309 A4 1.92432 0.00467 0.00000 0.01161 0.01178 1.93610 A5 1.81929 0.00103 0.00000 0.00569 0.00526 1.82455 A6 1.94956 -0.01005 0.00000 -0.03373 -0.03364 1.91592 A7 1.90352 0.00416 0.00000 0.01051 0.01072 1.91424 A8 1.91765 0.00527 0.00000 0.01743 0.01746 1.93511 A9 1.87372 -0.01134 0.00000 -0.03218 -0.03235 1.84136 A10 1.91767 -0.00342 0.00000 -0.00835 -0.00873 1.90894 A11 1.87359 0.00482 0.00000 0.00967 0.00988 1.88347 A12 1.97580 0.00054 0.00000 0.00276 0.00291 1.97872 A13 1.90353 0.00210 0.00000 0.00814 0.00819 1.91172 A14 1.91767 0.00705 0.00000 0.01987 0.02009 1.93776 A15 1.87361 -0.01207 0.00000 -0.03371 -0.03397 1.83964 A16 1.91768 -0.00413 0.00000 -0.00995 -0.01033 1.90735 A17 1.87369 0.00609 0.00000 0.01099 0.01129 1.88499 A18 1.97577 0.00086 0.00000 0.00431 0.00448 1.98024 A19 1.91766 0.00360 0.00000 0.00503 0.00532 1.92298 A20 1.92433 0.00283 0.00000 0.00811 0.00770 1.93202 A21 1.92433 -0.01223 0.00000 -0.02528 -0.02610 1.89824 A22 1.91065 0.00254 0.00000 0.01272 0.01257 1.92322 A23 1.91069 0.00787 0.00000 0.01828 0.01882 1.92951 A24 1.87568 -0.00466 0.00000 -0.01895 -0.01890 1.85679 A25 1.91064 0.00010 0.00000 -0.00110 -0.00106 1.90958 A26 1.91071 -0.00071 0.00000 -0.00008 -0.00008 1.91063 A27 1.91766 0.00137 0.00000 0.00391 0.00381 1.92147 A28 1.87568 -0.00087 0.00000 -0.00369 -0.00370 1.87198 A29 1.92430 -0.00129 0.00000 -0.00313 -0.00305 1.92125 A30 1.92435 0.00134 0.00000 0.00390 0.00388 1.92822 A31 1.91767 0.00188 0.00000 0.00434 0.00416 1.92183 A32 1.91071 -0.00097 0.00000 -0.00184 -0.00180 1.90892 A33 1.91063 -0.00008 0.00000 0.00004 0.00008 1.91071 A34 1.92436 -0.00038 0.00000 -0.00210 -0.00197 1.92239 A35 1.92431 0.00060 0.00000 0.00420 0.00416 1.92848 A36 1.87566 -0.00113 0.00000 -0.00488 -0.00490 1.87075 A37 1.88014 0.01429 0.00000 0.04810 0.04605 1.92619 A38 1.97579 -0.00076 0.00000 0.00533 0.00504 1.98083 A39 1.92436 0.01159 0.00000 0.04789 0.04553 1.96989 A40 1.97580 0.00166 0.00000 0.00819 0.00788 1.98367 A41 1.88014 0.01308 0.00000 0.04674 0.04450 1.92463 A42 1.92433 0.01119 0.00000 0.04764 0.04528 1.96961 A43 1.88840 -0.00756 0.00000 -0.00470 0.00033 1.88872 A44 1.83084 0.00751 0.00000 0.00698 -0.00041 1.83043 A45 2.45220 -0.03671 0.00000 -0.09687 -0.09893 2.35327 A46 1.94102 -0.00950 0.00000 -0.01807 -0.01955 1.92147 A47 1.41201 0.04648 0.00000 0.14559 0.14790 1.55990 A48 1.86986 0.00778 0.00000 0.00695 0.00401 1.87387 A49 1.83044 0.00629 0.00000 0.00761 0.00919 1.83962 A50 1.88290 -0.00972 0.00000 -0.01876 -0.01758 1.86531 D1 -1.03920 0.00406 0.00000 0.01126 0.01133 -1.02787 D2 3.14105 0.00243 0.00000 0.00427 0.00430 -3.13784 D3 0.98557 0.00579 0.00000 0.01079 0.01096 0.99653 D4 3.12833 -0.00337 0.00000 -0.01222 -0.01234 3.11599 D5 1.02539 -0.00500 0.00000 -0.01922 -0.01938 1.00602 D6 -1.13008 -0.00164 0.00000 -0.01269 -0.01272 -1.14280 D7 0.96580 0.00534 0.00000 0.01885 0.01848 0.98427 D8 -1.13714 0.00371 0.00000 0.01185 0.01144 -1.12570 D9 2.99057 0.00707 0.00000 0.01837 0.01810 3.00867 D10 0.00091 -0.00003 0.00000 0.00031 0.00025 0.00116 D11 -2.10649 -0.00733 0.00000 -0.02393 -0.02406 -2.13055 D12 2.10837 0.00425 0.00000 0.01009 0.01026 2.11863 D13 2.10836 0.00711 0.00000 0.02597 0.02586 2.13422 D14 0.00095 -0.00019 0.00000 0.00173 0.00155 0.00251 D15 -2.06737 0.01139 0.00000 0.03575 0.03587 -2.03149 D16 -2.08011 -0.00179 0.00000 -0.00469 -0.00492 -2.08503 D17 2.09566 -0.00909 0.00000 -0.02894 -0.02922 2.06644 D18 0.02734 0.00249 0.00000 0.00509 0.00510 0.03244 D19 -1.83367 0.00353 0.00000 0.01700 0.01680 -1.81687 D20 0.23162 0.00308 0.00000 0.02034 0.01979 0.25141 D21 2.30924 0.00412 0.00000 0.02033 0.01980 2.32904 D22 -3.12947 -0.00389 0.00000 -0.01120 -0.01122 -3.14069 D23 -1.07758 -0.00530 0.00000 -0.01635 -0.01636 -1.09394 D24 1.03812 -0.00323 0.00000 -0.00910 -0.00918 1.02894 D25 -1.02655 0.00307 0.00000 0.01162 0.01157 -1.01498 D26 1.02534 0.00167 0.00000 0.00647 0.00644 1.03178 D27 3.14104 0.00374 0.00000 0.01372 0.01362 -3.12853 D28 1.12886 0.00472 0.00000 0.01607 0.01607 1.14493 D29 -3.10243 0.00332 0.00000 0.01092 0.01093 -3.09150 D30 -0.98674 0.00539 0.00000 0.01817 0.01812 -0.96862 D31 -1.02266 -0.00738 0.00000 -0.01734 -0.01756 -1.04022 D32 1.10966 0.01712 0.00000 0.08136 0.08173 1.19139 D33 1.02180 -0.00587 0.00000 -0.01659 -0.01670 1.00510 D34 -3.12907 0.01864 0.00000 0.08210 0.08260 -3.04647 D35 3.14113 -0.00648 0.00000 -0.01865 -0.01895 3.12218 D36 -1.00973 0.01802 0.00000 0.08005 0.08034 -0.92939 D37 1.03811 -0.00507 0.00000 -0.01312 -0.01312 1.02499 D38 -3.12944 0.00233 0.00000 0.00819 0.00815 -3.12129 D39 -1.07755 0.00277 0.00000 0.00334 0.00383 -1.07372 D40 3.14108 -0.00451 0.00000 -0.00807 -0.00805 3.13302 D41 -1.02647 0.00289 0.00000 0.01324 0.01322 -1.01326 D42 1.02541 0.00333 0.00000 0.00839 0.00890 1.03431 D43 -0.98673 -0.00685 0.00000 -0.01216 -0.01232 -0.99905 D44 1.12890 0.00055 0.00000 0.00915 0.00895 1.13786 D45 -3.10240 0.00099 0.00000 0.00430 0.00463 -3.09776 D46 -1.03920 0.00515 0.00000 0.01285 0.01305 -1.02615 D47 3.12827 0.00506 0.00000 0.01387 0.01400 -3.14092 D48 1.07641 0.00703 0.00000 0.02082 0.02092 1.09733 D49 3.14103 -0.00228 0.00000 -0.01051 -0.01038 3.13065 D50 1.02531 -0.00238 0.00000 -0.00949 -0.00943 1.01588 D51 -1.02654 -0.00040 0.00000 -0.00254 -0.00251 -1.02905 D52 0.98559 -0.00470 0.00000 -0.01673 -0.01671 0.96889 D53 -1.13012 -0.00480 0.00000 -0.01571 -0.01576 -1.14588 D54 3.10120 -0.00282 0.00000 -0.00876 -0.00884 3.09237 D55 -1.11056 -0.01855 0.00000 -0.08364 -0.08416 -1.19472 D56 1.02179 0.00574 0.00000 0.01447 0.01450 1.03629 D57 3.12816 -0.01795 0.00000 -0.08152 -0.08196 3.04620 D58 -1.02268 0.00635 0.00000 0.01660 0.01670 -1.00597 D59 1.00876 -0.01752 0.00000 -0.07934 -0.07968 0.92908 D60 3.14111 0.00678 0.00000 0.01877 0.01898 -3.12309 D61 -0.26548 -0.01162 0.00000 -0.03526 -0.03575 -0.30123 D62 1.84614 -0.00985 0.00000 -0.03330 -0.03391 1.81223 D63 -2.36336 -0.00513 0.00000 -0.01889 -0.01954 -2.38289 D64 0.00090 0.00064 0.00000 0.00033 0.00034 0.00124 D65 2.10841 0.00040 0.00000 -0.00050 -0.00048 2.10793 D66 -2.10647 -0.00086 0.00000 -0.00522 -0.00517 -2.11164 D67 -2.10647 0.00045 0.00000 0.00118 0.00116 -2.10531 D68 0.00104 0.00021 0.00000 0.00035 0.00035 0.00138 D69 2.06934 -0.00104 0.00000 -0.00436 -0.00434 2.06499 D70 2.10839 0.00150 0.00000 0.00525 0.00522 2.11362 D71 -2.06728 0.00126 0.00000 0.00442 0.00441 -2.06288 D72 0.00102 0.00000 0.00000 -0.00030 -0.00028 0.00073 D73 0.00078 -0.00032 0.00000 -0.00022 -0.00027 0.00051 D74 -2.10668 -0.02631 0.00000 -0.10014 -0.10100 -2.20768 D75 2.10826 0.02586 0.00000 0.09967 0.10042 2.20868 D76 0.00080 -0.00014 0.00000 -0.00025 -0.00030 0.00050 D77 3.14156 -0.02477 0.00000 -0.09441 -0.09651 3.04505 D78 -1.10417 -0.03411 0.00000 -0.10490 -0.10583 -1.21001 D79 0.40876 0.01766 0.00000 0.05415 0.05444 0.46320 D80 -2.89576 0.02564 0.00000 0.12241 0.11420 -2.78156 D81 1.50884 -0.01117 0.00000 -0.02698 -0.02249 1.48635 D82 -0.40258 -0.01331 0.00000 -0.04698 -0.04643 -0.44901 Item Value Threshold Converged? Maximum Force 0.067069 0.000450 NO RMS Force 0.014196 0.000300 NO Maximum Displacement 0.227706 0.001800 NO RMS Displacement 0.040521 0.001200 NO Predicted change in Energy=-6.192219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323738 3.775825 -0.070645 2 6 0 -1.273471 4.690339 1.166749 3 6 0 -3.393853 3.206580 1.254894 4 6 0 -2.581435 2.895464 -0.016746 5 1 0 -0.403619 3.151762 -0.127902 6 1 0 -2.307463 1.814533 -0.043757 7 6 0 -2.532858 5.570767 1.211231 8 1 0 -2.491425 6.231737 2.108273 9 1 0 -2.555918 6.233187 0.312398 10 6 0 -3.787922 4.692305 1.262345 11 1 0 -4.374967 4.914622 2.183813 12 1 0 -4.449933 4.905895 0.390217 13 1 0 -4.317374 2.579644 1.303955 14 1 0 -0.366196 5.342097 1.143516 15 6 0 -2.422045 2.964101 2.432644 16 1 0 -2.187580 1.878909 2.524623 17 6 0 -1.314630 3.738889 2.386080 18 1 0 -0.371400 3.149470 2.447755 19 6 0 -2.893112 4.441934 -1.785871 20 1 0 -3.429636 4.572272 -2.736580 21 1 0 -3.175585 5.291411 -1.102986 22 8 0 -3.398421 3.152340 -1.234975 23 8 0 -1.478165 4.585534 -1.352514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539482 0.000000 3 C 2.523186 2.589465 0.000000 4 C 1.536145 2.516547 1.540741 0.000000 5 H 1.113262 2.190886 3.294940 2.195661 0.000000 6 H 2.194334 3.287054 2.191924 1.115438 2.328065 7 C 2.515352 1.537267 2.516466 2.944068 3.489774 8 H 3.484635 2.178483 3.270200 3.956580 4.341159 9 H 2.775539 2.180588 3.278839 3.354010 3.784367 10 C 2.947711 2.516268 1.537116 2.514025 3.969832 11 H 3.960990 3.271697 2.177817 3.483708 4.921718 12 H 3.355972 3.277099 2.179597 2.774660 4.440506 13 H 3.504601 3.706643 1.117294 2.203968 4.206544 14 H 2.200974 1.117353 3.706690 3.498501 2.532879 15 C 2.851601 2.429323 1.546060 2.455530 3.265832 16 H 3.328653 3.253238 2.197730 2.765333 3.440721 17 C 2.457020 1.547165 2.426129 2.844246 2.737658 18 H 2.764345 2.197495 3.249831 3.320021 2.575860 19 C 2.418396 3.376820 3.320105 2.370341 3.257451 20 H 3.489462 4.460826 4.218799 3.305848 4.240263 21 H 2.606159 3.021758 3.154958 2.696942 3.634925 22 O 2.459411 3.556561 2.490463 1.489138 3.192875 23 O 1.524029 2.529737 3.517094 2.420293 2.170259 6 7 8 9 10 6 H 0.000000 7 C 3.966748 0.000000 8 H 4.916987 1.115025 0.000000 9 H 4.439941 1.116795 1.797033 0.000000 10 C 3.489875 1.532806 2.183197 2.189646 0.000000 11 H 4.341335 2.183989 2.299614 2.923995 1.114967 12 H 3.786163 2.188903 2.923239 2.314099 1.115565 13 H 2.538004 3.484237 4.161585 4.175438 2.178391 14 H 4.197838 2.179748 2.497762 2.505929 3.484905 15 C 2.732617 2.880770 3.284429 3.898755 2.494376 16 H 2.571982 3.933705 4.383239 4.897892 3.474139 17 C 3.254685 2.494018 2.770616 3.473107 2.879054 18 H 3.426080 3.473265 3.756344 4.340642 3.931686 19 C 3.206429 3.222836 4.304545 2.779392 3.186690 20 H 4.014436 4.169703 5.206406 3.580264 4.016737 21 H 3.736882 2.418003 3.415328 1.809486 2.515685 22 O 2.097360 3.547099 4.634935 3.549055 2.959697 23 O 3.174749 2.942082 3.964054 2.578418 3.490539 11 12 13 14 15 11 H 0.000000 12 H 1.795183 0.000000 13 H 2.495915 2.502785 0.000000 14 H 4.163556 4.175481 4.823764 0.000000 15 C 2.771346 3.471945 2.239200 3.397534 0.000000 16 H 3.757176 4.340113 2.552858 4.149527 1.114036 17 C 3.284649 3.895574 3.395778 2.239145 1.352343 18 H 4.383375 4.894172 4.147732 2.551212 2.059061 19 C 4.263534 2.715569 3.878617 3.972016 4.494637 20 H 5.022064 3.305930 4.591794 5.003244 5.506572 21 H 3.519024 2.000560 3.801411 3.597500 4.299404 22 O 3.968298 2.611873 2.760185 4.432454 3.800022 23 O 4.583161 3.459935 4.375103 2.835318 4.224615 16 17 18 19 20 16 H 0.000000 17 C 2.059311 0.000000 18 H 2.217824 1.113958 0.000000 19 C 5.064310 4.515646 5.094417 0.000000 20 H 6.039634 5.604412 6.185023 1.099406 0.000000 21 H 5.077487 4.248183 5.005909 1.125937 1.802869 22 O 4.149981 4.218799 4.767112 1.490596 2.066882 23 O 4.781347 3.836748 4.210612 1.486774 2.392500 21 22 23 21 H 0.000000 22 O 2.154693 0.000000 23 O 1.855198 2.399009 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 0.322129 -0.757472 -0.906530 2 6 0 -0.834277 -1.285527 -0.038261 3 6 0 -0.752059 1.299762 0.083610 4 6 0 0.369279 0.776246 -0.834223 5 1 0 0.204731 -1.102597 -1.958413 6 1 0 0.273216 1.222034 -1.852184 7 6 0 -0.638041 -0.831246 1.417180 8 1 0 -1.477205 -1.216759 2.042051 9 1 0 0.305295 -1.272184 1.820815 10 6 0 -0.588347 0.699071 1.488990 11 1 0 -1.401374 1.079039 2.150626 12 1 0 0.379487 1.038239 1.928022 13 1 0 -0.725258 2.414551 0.153412 14 1 0 -0.882422 -2.401236 -0.075036 15 6 0 -2.065938 0.752267 -0.519941 16 1 0 -2.274511 1.238761 -1.500195 17 6 0 -2.108367 -0.597902 -0.583775 18 1 0 -2.343607 -0.975505 -1.605038 19 6 0 2.281259 -0.030790 0.311003 20 1 0 3.303126 0.256018 0.597745 21 1 0 1.712365 -0.289426 1.247593 22 8 0 1.703330 1.190607 -0.318332 23 8 0 1.673211 -1.207780 -0.363882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9507107 1.1834454 1.0895662 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 388.8710471499 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\exoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.008577 0.008853 -0.000445 Ang= 1.41 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) = -0.868958353925E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 -0.006711029 0.012083048 -0.033351341 2 6 0.001056985 0.020157537 0.024239900 3 6 -0.016424087 0.007234403 0.027669619 4 6 -0.015580120 -0.011501171 -0.017674336 5 1 -0.000948959 0.009207729 -0.011835573 6 1 -0.006095086 0.002081533 -0.007005308 7 6 0.000970752 0.011464012 0.002699117 8 1 0.000284484 -0.001682678 -0.004603851 9 1 0.000236325 -0.001381804 0.003757737 10 6 -0.011202631 0.003194988 0.002159320 11 1 0.001344833 -0.000922966 -0.004539232 12 1 0.000952585 -0.000623892 0.004711342 13 1 0.005022595 0.000231662 0.000735379 14 1 -0.001987751 -0.004249965 0.001271478 15 6 0.016487291 -0.024313143 -0.053073682 16 1 -0.020729341 0.006982328 0.029299358 17 6 0.014848909 -0.026035902 -0.053266224 18 1 0.002194706 0.022971803 0.028301975 19 6 -0.014351194 -0.002703353 0.059438075 20 1 0.032225203 -0.009042256 -0.005151212 21 1 -0.024409435 -0.000509945 -0.005928983 22 8 0.040527861 0.028551104 0.011327486 23 8 0.002287103 -0.041193072 0.000818955 ------------------------------------------------------------------- Cartesian Forces: Max 0.059438075 RMS 0.018922022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042360644 RMS 0.009410543 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= -6.13D-02 DEPred=-6.19D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 5.0454D-01 1.3535D+00 Trust test= 9.90D-01 RLast= 4.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.560 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.86596. Iteration 1 RMS(Cart)= 0.07186757 RMS(Int)= 0.01002422 Iteration 2 RMS(Cart)= 0.01008014 RMS(Int)= 0.00556306 Iteration 3 RMS(Cart)= 0.00025819 RMS(Int)= 0.00555807 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00555807 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00555807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90920 0.01030 0.04672 0.00000 0.04735 2.95655 R2 2.90289 0.00992 0.04654 0.00000 0.03992 2.94282 R3 2.10376 -0.00534 -0.02312 0.00000 -0.02312 2.08064 R4 2.88000 -0.04236 -0.21355 0.00000 -0.21468 2.66531 R5 2.90501 0.00509 0.03890 0.00000 0.03805 2.94306 R6 2.11149 -0.00412 -0.01290 0.00000 -0.01290 2.09859 R7 2.92372 -0.01208 -0.05110 0.00000 -0.04973 2.87398 R8 2.91158 0.00931 0.05117 0.00000 0.05032 2.96190 R9 2.90473 0.00577 0.03838 0.00000 0.03718 2.94190 R10 2.11138 -0.00425 -0.01313 0.00000 -0.01313 2.09825 R11 2.92163 -0.01344 -0.05502 0.00000 -0.05371 2.86792 R12 2.10787 -0.00334 -0.01546 0.00000 -0.01546 2.09242 R13 2.81406 -0.03579 -0.17935 0.00000 -0.18170 2.63236 R14 2.10709 -0.00469 -0.01691 0.00000 -0.01691 2.09018 R15 2.11044 -0.00385 -0.01065 0.00000 -0.01065 2.09978 R16 2.89658 0.00485 0.03477 0.00000 0.03183 2.92841 R17 2.10698 -0.00464 -0.01709 0.00000 -0.01709 2.08989 R18 2.10811 -0.00437 -0.01500 0.00000 -0.01500 2.09311 R19 2.10522 -0.00875 -0.02038 0.00000 -0.02038 2.08484 R20 2.55556 0.01349 0.07879 0.00000 0.08204 2.63760 R21 2.10507 -0.00873 -0.02067 0.00000 -0.02067 2.08440 R22 2.07758 -0.01234 -0.06217 0.00000 -0.06217 2.01540 R23 2.12771 0.00214 0.03090 0.00000 0.03090 2.15861 R24 2.81682 -0.03569 -0.18251 0.00000 -0.17658 2.64024 R25 2.80960 -0.02040 -0.04664 0.00000 -0.04227 2.76732 A1 1.91662 -0.00279 -0.00195 0.00000 -0.00347 1.91315 A2 1.92554 0.00224 0.02773 0.00000 0.02671 1.95226 A3 1.94309 0.00379 0.00437 0.00000 0.00685 1.94994 A4 1.93610 0.00369 0.02198 0.00000 0.02298 1.95908 A5 1.82455 0.00078 0.00981 0.00000 0.00758 1.83213 A6 1.91592 -0.00775 -0.06276 0.00000 -0.06245 1.85347 A7 1.91424 0.00418 0.02000 0.00000 0.02111 1.93535 A8 1.93511 0.00283 0.03258 0.00000 0.03260 1.96771 A9 1.84136 -0.00783 -0.06037 0.00000 -0.06102 1.78035 A10 1.90894 -0.00296 -0.01629 0.00000 -0.01835 1.89059 A11 1.88347 0.00264 0.01844 0.00000 0.01971 1.90318 A12 1.97872 0.00126 0.00544 0.00000 0.00616 1.98488 A13 1.91172 0.00288 0.01528 0.00000 0.01569 1.92740 A14 1.93776 0.00397 0.03748 0.00000 0.03837 1.97613 A15 1.83964 -0.00842 -0.06339 0.00000 -0.06444 1.77520 A16 1.90735 -0.00342 -0.01928 0.00000 -0.02130 1.88605 A17 1.88499 0.00334 0.02108 0.00000 0.02273 1.90772 A18 1.98024 0.00172 0.00836 0.00000 0.00915 1.98939 A19 1.92298 0.00117 0.00993 0.00000 0.01102 1.93400 A20 1.93202 0.00285 0.01436 0.00000 0.01254 1.94456 A21 1.89824 -0.01132 -0.04869 0.00000 -0.05193 1.84631 A22 1.92322 0.00086 0.02346 0.00000 0.02255 1.94577 A23 1.92951 0.00949 0.03512 0.00000 0.03694 1.96646 A24 1.85679 -0.00324 -0.03526 0.00000 -0.03483 1.82195 A25 1.90958 0.00004 -0.00198 0.00000 -0.00179 1.90779 A26 1.91063 -0.00034 -0.00014 0.00000 -0.00006 1.91057 A27 1.92147 0.00045 0.00710 0.00000 0.00648 1.92795 A28 1.87198 -0.00062 -0.00691 0.00000 -0.00699 1.86499 A29 1.92125 -0.00120 -0.00569 0.00000 -0.00518 1.91607 A30 1.92822 0.00163 0.00724 0.00000 0.00706 1.93528 A31 1.92183 0.00086 0.00777 0.00000 0.00678 1.92861 A32 1.90892 -0.00065 -0.00335 0.00000 -0.00309 1.90583 A33 1.91071 0.00013 0.00016 0.00000 0.00036 1.91108 A34 1.92239 -0.00063 -0.00367 0.00000 -0.00298 1.91942 A35 1.92848 0.00101 0.00777 0.00000 0.00761 1.93609 A36 1.87075 -0.00078 -0.00915 0.00000 -0.00929 1.86146 A37 1.92619 0.01103 0.08593 0.00000 0.07401 2.00021 A38 1.98083 0.00082 0.00941 0.00000 0.00771 1.98854 A39 1.96989 0.00763 0.08496 0.00000 0.07179 2.04169 A40 1.98367 0.00250 0.01470 0.00000 0.01271 1.99638 A41 1.92463 0.01019 0.08303 0.00000 0.07026 1.99489 A42 1.96961 0.00722 0.08449 0.00000 0.07139 2.04100 A43 1.88872 -0.00011 0.00061 0.00000 0.01795 1.90668 A44 1.83043 0.00908 -0.00077 0.00000 -0.03639 1.79404 A45 2.35327 -0.03319 -0.18460 0.00000 -0.19182 2.16145 A46 1.92147 -0.00430 -0.03648 0.00000 -0.04654 1.87493 A47 1.55990 0.03013 0.27597 0.00000 0.28258 1.84249 A48 1.87387 0.00277 0.00748 0.00000 -0.00547 1.86841 A49 1.83962 0.00514 0.01715 0.00000 0.02435 1.86397 A50 1.86531 -0.00244 -0.03281 0.00000 -0.02723 1.83809 D1 -1.02787 0.00180 0.02115 0.00000 0.02142 -1.00645 D2 -3.13784 0.00092 0.00801 0.00000 0.00811 -3.12973 D3 0.99653 0.00273 0.02045 0.00000 0.02143 1.01795 D4 3.11599 -0.00244 -0.02302 0.00000 -0.02388 3.09211 D5 1.00602 -0.00332 -0.03616 0.00000 -0.03719 0.96883 D6 -1.14280 -0.00152 -0.02373 0.00000 -0.02387 -1.16667 D7 0.98427 0.00328 0.03448 0.00000 0.03261 1.01688 D8 -1.12570 0.00240 0.02135 0.00000 0.01930 -1.10640 D9 3.00867 0.00420 0.03378 0.00000 0.03261 3.04128 D10 0.00116 0.00037 0.00046 0.00000 0.00012 0.00128 D11 -2.13055 -0.00341 -0.04490 0.00000 -0.04538 -2.17593 D12 2.11863 0.00559 0.01914 0.00000 0.01905 2.13768 D13 2.13422 0.00376 0.04826 0.00000 0.04775 2.18197 D14 0.00251 -0.00003 0.00290 0.00000 0.00225 0.00476 D15 -2.03149 0.00898 0.06694 0.00000 0.06668 -1.96482 D16 -2.08503 -0.00311 -0.00917 0.00000 -0.01046 -2.09549 D17 2.06644 -0.00690 -0.05453 0.00000 -0.05596 2.01049 D18 0.03244 0.00211 0.00951 0.00000 0.00847 0.04091 D19 -1.81687 0.00313 0.03135 0.00000 0.02923 -1.78764 D20 0.25141 0.00220 0.03694 0.00000 0.03312 0.28453 D21 2.32904 0.00310 0.03695 0.00000 0.03354 2.36258 D22 -3.14069 -0.00213 -0.02094 0.00000 -0.02090 3.12159 D23 -1.09394 -0.00305 -0.03053 0.00000 -0.03039 -1.12433 D24 1.02894 -0.00095 -0.01713 0.00000 -0.01743 1.01151 D25 -1.01498 0.00214 0.02160 0.00000 0.02126 -0.99371 D26 1.03178 0.00122 0.01201 0.00000 0.01177 1.04355 D27 -3.12853 0.00331 0.02541 0.00000 0.02474 -3.10379 D28 1.14493 0.00353 0.02999 0.00000 0.02979 1.17473 D29 -3.09150 0.00261 0.02040 0.00000 0.02030 -3.07120 D30 -0.96862 0.00471 0.03380 0.00000 0.03327 -0.93535 D31 -1.04022 -0.00602 -0.03277 0.00000 -0.03391 -1.07413 D32 1.19139 0.01439 0.15251 0.00000 0.15402 1.34542 D33 1.00510 -0.00390 -0.03116 0.00000 -0.03154 0.97356 D34 -3.04647 0.01652 0.15412 0.00000 0.15639 -2.89008 D35 3.12218 -0.00497 -0.03537 0.00000 -0.03683 3.08535 D36 -0.92939 0.01545 0.14991 0.00000 0.15110 -0.77829 D37 1.02499 -0.00331 -0.02449 0.00000 -0.02439 1.00060 D38 -3.12129 0.00162 0.01521 0.00000 0.01523 -3.10606 D39 -1.07372 0.00394 0.00714 0.00000 0.00954 -1.06418 D40 3.13302 -0.00315 -0.01503 0.00000 -0.01489 3.11814 D41 -1.01326 0.00179 0.02466 0.00000 0.02473 -0.98852 D42 1.03431 0.00410 0.01660 0.00000 0.01904 1.05335 D43 -0.99905 -0.00413 -0.02298 0.00000 -0.02396 -1.02301 D44 1.13786 0.00080 0.01671 0.00000 0.01566 1.15351 D45 -3.09776 0.00312 0.00864 0.00000 0.00996 -3.08780 D46 -1.02615 0.00240 0.02434 0.00000 0.02513 -1.00103 D47 -3.14092 0.00305 0.02612 0.00000 0.02652 -3.11440 D48 1.09733 0.00429 0.03903 0.00000 0.03927 1.13660 D49 3.13065 -0.00215 -0.01937 0.00000 -0.01864 3.11201 D50 1.01588 -0.00150 -0.01759 0.00000 -0.01725 0.99864 D51 -1.02905 -0.00026 -0.00468 0.00000 -0.00449 -1.03354 D52 0.96889 -0.00426 -0.03117 0.00000 -0.03084 0.93805 D53 -1.14588 -0.00361 -0.02940 0.00000 -0.02945 -1.17533 D54 3.09237 -0.00237 -0.01649 0.00000 -0.01669 3.07567 D55 -1.19472 -0.01532 -0.15703 0.00000 -0.15933 -1.35404 D56 1.03629 0.00494 0.02706 0.00000 0.02729 1.06358 D57 3.04620 -0.01597 -0.15293 0.00000 -0.15504 2.89116 D58 -1.00597 0.00429 0.03116 0.00000 0.03158 -0.97440 D59 0.92908 -0.01510 -0.14868 0.00000 -0.15020 0.77888 D60 -3.12309 0.00516 0.03542 0.00000 0.03641 -3.08668 D61 -0.30123 -0.00761 -0.06671 0.00000 -0.06700 -0.36823 D62 1.81223 -0.00753 -0.06328 0.00000 -0.06494 1.74730 D63 -2.38289 -0.00320 -0.03646 0.00000 -0.03893 -2.42182 D64 0.00124 0.00041 0.00063 0.00000 0.00064 0.00188 D65 2.10793 -0.00025 -0.00089 0.00000 -0.00077 2.10717 D66 -2.11164 -0.00098 -0.00964 0.00000 -0.00940 -2.12104 D67 -2.10531 0.00084 0.00217 0.00000 0.00205 -2.10326 D68 0.00138 0.00019 0.00065 0.00000 0.00064 0.00202 D69 2.06499 -0.00055 -0.00810 0.00000 -0.00799 2.05700 D70 2.11362 0.00134 0.00974 0.00000 0.00955 2.12316 D71 -2.06288 0.00069 0.00822 0.00000 0.00814 -2.05473 D72 0.00073 -0.00005 -0.00053 0.00000 -0.00049 0.00024 D73 0.00051 -0.00013 -0.00051 0.00000 -0.00077 -0.00026 D74 -2.20768 -0.02254 -0.18846 0.00000 -0.19226 -2.39994 D75 2.20868 0.02229 0.18739 0.00000 0.19063 2.39931 D76 0.00050 -0.00012 -0.00056 0.00000 -0.00086 -0.00036 D77 3.04505 -0.02419 -0.18008 0.00000 -0.18133 2.86371 D78 -1.21001 -0.02147 -0.19748 0.00000 -0.19915 -1.40916 D79 0.46320 0.01191 0.10159 0.00000 0.09958 0.56278 D80 -2.78156 0.01466 0.21309 0.00000 0.17540 -2.60616 D81 1.48635 -0.00289 -0.04197 0.00000 -0.02204 1.46431 D82 -0.44901 -0.00862 -0.08664 0.00000 -0.08059 -0.52960 Item Value Threshold Converged? Maximum Force 0.042361 0.000450 NO RMS Force 0.009411 0.000300 NO Maximum Displacement 0.428980 0.001800 NO RMS Displacement 0.075952 0.001200 NO Predicted change in Energy=-5.412659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318411 3.783335 -0.113693 2 6 0 -1.259773 4.714633 1.142102 3 6 0 -3.429375 3.214923 1.241596 4 6 0 -2.599252 2.899880 -0.050029 5 1 0 -0.402292 3.182162 -0.221303 6 1 0 -2.351489 1.822982 -0.120234 7 6 0 -2.534190 5.605195 1.232944 8 1 0 -2.475176 6.236801 2.139031 9 1 0 -2.567522 6.293982 0.361662 10 6 0 -3.807814 4.724247 1.289729 11 1 0 -4.367721 4.929219 2.221154 12 1 0 -4.490517 4.961138 0.450303 13 1 0 -4.365677 2.622700 1.315594 14 1 0 -0.369323 5.378238 1.143234 15 6 0 -2.421730 2.915189 2.336143 16 1 0 -2.278241 1.841823 2.546984 17 6 0 -1.274845 3.708886 2.282813 18 1 0 -0.309397 3.204275 2.455809 19 6 0 -2.855373 4.408407 -1.685906 20 1 0 -3.202630 4.421862 -2.694204 21 1 0 -3.400107 5.215959 -1.089291 22 8 0 -3.304418 3.169905 -1.220600 23 8 0 -1.445473 4.523876 -1.307322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564537 0.000000 3 C 2.572172 2.639357 0.000000 4 C 1.557273 2.551218 1.567372 0.000000 5 H 1.101029 2.223200 3.362199 2.221633 0.000000 6 H 2.215914 3.338710 2.225740 1.107259 2.378436 7 C 2.571133 1.557399 2.552417 2.994827 3.539904 8 H 3.525956 2.188165 3.293574 3.992796 4.381649 9 H 2.844220 2.194001 3.316275 3.419127 3.835557 10 C 3.008660 2.552333 1.556789 2.565909 4.032224 11 H 4.007848 3.296929 2.186055 3.521928 4.974177 12 H 3.430388 3.313164 2.191217 2.841831 4.508813 13 H 3.560304 3.748723 1.110344 2.249892 4.287595 14 H 2.241506 1.110528 3.748803 3.541005 2.585691 15 C 2.823595 2.452321 1.517636 2.392815 3.269547 16 H 3.430736 3.356190 2.216878 2.822589 3.602653 17 C 2.398058 1.520847 2.443385 2.801909 2.703588 18 H 2.820596 2.215902 3.347938 3.408125 2.678815 19 C 2.285786 3.261494 3.213122 2.239944 3.109075 20 H 3.258378 4.310180 4.122941 3.110009 3.936240 21 H 2.708811 3.132328 3.072139 2.661890 3.725135 22 O 2.354944 3.485559 2.465776 1.392986 3.069378 23 O 1.410424 2.463849 3.485142 2.355707 2.016894 6 7 8 9 10 6 H 0.000000 7 C 4.021145 0.000000 8 H 4.959977 1.106075 0.000000 9 H 4.502081 1.111158 1.780685 0.000000 10 C 3.539239 1.549650 2.187478 2.205381 0.000000 11 H 4.381323 2.189826 2.301791 2.925920 1.105921 12 H 3.840439 2.203305 2.922451 2.341419 1.107626 13 H 2.599635 3.500922 4.160982 4.197816 2.174483 14 H 4.262063 2.178579 2.482611 2.506297 3.503197 15 C 2.689170 2.909609 3.327884 3.916130 2.507768 16 H 2.668290 3.994394 4.418262 4.968001 3.496949 17 C 3.238893 2.506824 2.802110 3.470527 2.903982 18 H 3.565685 3.494212 3.739940 4.362438 3.988606 19 C 3.064254 3.170985 4.256491 2.798354 3.140271 20 H 3.755521 4.155669 5.213766 3.639576 4.040966 21 H 3.681163 2.508803 3.509940 1.990124 2.463278 22 O 1.983199 3.541719 4.623918 3.578607 2.995186 23 O 3.086239 2.967745 3.983936 2.679137 3.516458 11 12 13 14 15 11 H 0.000000 12 H 1.775390 0.000000 13 H 2.477917 2.496518 0.000000 14 H 4.165419 4.199805 4.857319 0.000000 15 C 2.802930 3.467301 2.214949 3.420821 0.000000 16 H 3.742206 4.361233 2.546268 4.256843 1.103249 17 C 3.325492 3.907272 3.415927 2.214802 1.395759 18 H 4.415935 4.958869 4.253437 2.540188 2.135379 19 C 4.221796 2.746379 3.805098 3.889094 4.312149 20 H 5.076967 3.440552 4.546222 4.864999 5.308884 21 H 3.460858 1.903753 3.666168 3.767779 4.240797 22 O 4.008924 2.721629 2.803209 4.367978 3.673478 23 O 4.599345 3.542984 4.361393 2.809494 4.100706 16 17 18 19 20 16 H 0.000000 17 C 2.136004 0.000000 18 H 2.396025 1.103018 0.000000 19 C 4.983753 4.328756 5.008566 0.000000 20 H 5.914486 5.384737 6.031247 1.066505 0.000000 21 H 5.085850 4.261349 5.115378 1.142290 1.801481 22 O 4.124504 4.084553 4.742079 1.397154 1.936302 23 O 4.768919 3.685430 4.146465 1.464403 2.240859 21 22 23 21 H 0.000000 22 O 2.052495 0.000000 23 O 2.084973 2.301399 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 0.402530 -0.804304 -0.842364 2 6 0 -0.802177 -1.311758 0.017258 3 6 0 -0.749985 1.327081 0.020758 4 6 0 0.428548 0.752746 -0.838225 5 1 0 0.381291 -1.218144 -1.862438 6 1 0 0.415964 1.160033 -1.867780 7 6 0 -0.711359 -0.770387 1.474708 8 1 0 -1.584452 -1.127198 2.052460 9 1 0 0.193280 -1.185833 1.968372 10 6 0 -0.679141 0.778927 1.476128 11 1 0 -1.534259 1.174044 2.055538 12 1 0 0.238899 1.155141 1.968572 13 1 0 -0.755440 2.436295 0.070537 14 1 0 -0.862765 -2.419825 0.059562 15 6 0 -1.958967 0.735069 -0.680031 16 1 0 -2.239443 1.241856 -1.618998 17 6 0 -1.985778 -0.660432 -0.681198 18 1 0 -2.285845 -1.153719 -1.621026 19 6 0 2.158719 0.008487 0.374184 20 1 0 3.197378 0.227653 0.477074 21 1 0 1.665885 0.028283 1.404498 22 8 0 1.679528 1.109521 -0.340057 23 8 0 1.639869 -1.190916 -0.286651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9157134 1.2219145 1.1339160 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 391.0456386830 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\exoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999463 0.025281 0.020747 -0.001963 Ang= 3.76 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) = -0.573639891642E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9985 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 0.005342954 0.000531298 0.018989845 2 6 -0.010316107 0.009404494 0.017093017 3 6 -0.003314660 0.014793797 0.014395388 4 6 0.004365409 -0.021121973 0.032677719 5 1 0.004413093 0.000646201 -0.001291007 6 1 -0.001767198 -0.003742391 0.001687618 7 6 0.001109603 -0.005241227 -0.001293270 8 1 0.000800141 -0.000668371 -0.001336201 9 1 0.000217560 -0.002189313 0.002752090 10 6 0.004989160 -0.002906460 0.000236661 11 1 0.000468888 -0.000683514 -0.000949069 12 1 0.001133722 -0.000150948 0.001234518 13 1 0.004427095 -0.002280391 -0.002568809 14 1 0.000001163 -0.004269836 -0.001952023 15 6 0.055222904 0.007481875 -0.032323288 16 1 -0.013541246 0.011777548 0.020915727 17 6 -0.027040797 -0.049796796 -0.029073713 18 1 -0.004793792 0.017517887 0.020673728 19 6 -0.015902882 0.040870926 0.013420374 20 1 0.018382829 0.004396030 -0.020351610 21 1 0.006958856 -0.003330874 -0.009417708 22 8 -0.016453413 -0.017595901 -0.011617291 23 8 -0.014703284 0.006557941 -0.031902698 ------------------------------------------------------------------- Cartesian Forces: Max 0.055222904 RMS 0.016045112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038179977 RMS 0.007963690 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00497 0.00593 0.00678 0.01485 0.01765 Eigenvalues --- 0.02044 0.02662 0.02869 0.03189 0.03673 Eigenvalues --- 0.04149 0.04373 0.04428 0.04969 0.05070 Eigenvalues --- 0.05237 0.05272 0.05418 0.06616 0.06731 Eigenvalues --- 0.07464 0.07796 0.07990 0.08032 0.08037 Eigenvalues --- 0.08193 0.08580 0.09214 0.10040 0.10115 Eigenvalues --- 0.10809 0.11131 0.11882 0.11913 0.13445 Eigenvalues --- 0.16775 0.18810 0.20145 0.24014 0.24920 Eigenvalues --- 0.25224 0.25827 0.26015 0.26911 0.27621 Eigenvalues --- 0.28408 0.29541 0.29826 0.30969 0.31112 Eigenvalues --- 0.31461 0.31468 0.31514 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31583 0.31689 Eigenvalues --- 0.31856 0.36486 0.53515 RFO step: Lambda=-4.79159571D-02 EMin= 4.97211296D-03 Quartic linear search produced a step of 0.01828. Iteration 1 RMS(Cart)= 0.06798039 RMS(Int)= 0.00500872 Iteration 2 RMS(Cart)= 0.00443937 RMS(Int)= 0.00188010 Iteration 3 RMS(Cart)= 0.00002616 RMS(Int)= 0.00187997 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00187997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95655 -0.00036 0.00087 0.00441 0.00533 2.96187 R2 2.94282 0.00655 0.00073 0.03295 0.03323 2.97605 R3 2.08064 0.00345 -0.00042 0.00736 0.00694 2.08758 R4 2.66531 0.03113 -0.00393 0.07613 0.07273 2.73805 R5 2.94306 -0.01062 0.00070 -0.02415 -0.02393 2.91913 R6 2.09859 -0.00255 -0.00024 -0.00696 -0.00720 2.09140 R7 2.87398 -0.00007 -0.00091 -0.01375 -0.01382 2.86017 R8 2.96190 -0.00246 0.00092 0.00108 0.00163 2.96354 R9 2.94190 -0.00880 0.00068 -0.01981 -0.01960 2.92230 R10 2.09825 -0.00269 -0.00024 -0.00732 -0.00756 2.09068 R11 2.86792 0.00009 -0.00098 -0.01061 -0.01093 2.85699 R12 2.09242 0.00314 -0.00028 0.00699 0.00670 2.09912 R13 2.63236 0.03777 -0.00332 0.09768 0.09380 2.72616 R14 2.09018 -0.00143 -0.00031 -0.00428 -0.00459 2.08559 R15 2.09978 -0.00352 -0.00019 -0.00925 -0.00945 2.09034 R16 2.92841 -0.01120 0.00058 -0.02144 -0.02220 2.90621 R17 2.08989 -0.00116 -0.00031 -0.00361 -0.00392 2.08597 R18 2.09311 -0.00167 -0.00027 -0.00481 -0.00509 2.08802 R19 2.08484 -0.00922 -0.00037 -0.02415 -0.02453 2.06031 R20 2.63760 -0.03785 0.00150 -0.06395 -0.06064 2.57696 R21 2.08440 -0.00897 -0.00038 -0.02353 -0.02391 2.06050 R22 2.01540 0.01331 -0.00114 0.03000 0.02886 2.04427 R23 2.15861 -0.01059 0.00057 -0.02592 -0.02535 2.13326 R24 2.64024 0.03818 -0.00323 0.09571 0.09250 2.73274 R25 2.76732 -0.00838 -0.00077 -0.02764 -0.02844 2.73888 A1 1.91315 -0.00436 -0.00006 -0.00689 -0.00770 1.90545 A2 1.95226 -0.00108 0.00049 -0.00943 -0.00879 1.94347 A3 1.94994 0.00602 0.00013 0.02401 0.02406 1.97400 A4 1.95908 0.00142 0.00042 0.01009 0.01105 1.97013 A5 1.83213 0.00063 0.00014 0.00420 0.00462 1.83675 A6 1.85347 -0.00222 -0.00114 -0.02057 -0.02176 1.83171 A7 1.93535 0.00279 0.00039 -0.00465 -0.00406 1.93128 A8 1.96771 -0.00143 0.00060 0.00358 0.00413 1.97184 A9 1.78035 -0.00027 -0.00112 0.00197 0.00095 1.78130 A10 1.89059 -0.00129 -0.00034 -0.00312 -0.00391 1.88668 A11 1.90318 -0.00168 0.00036 0.00045 0.00163 1.90481 A12 1.98488 0.00204 0.00011 0.00184 0.00139 1.98627 A13 1.92740 0.00326 0.00029 0.00203 0.00234 1.92975 A14 1.97613 -0.00193 0.00070 -0.00123 -0.00035 1.97578 A15 1.77520 -0.00038 -0.00118 -0.00006 -0.00129 1.77392 A16 1.88605 -0.00119 -0.00039 -0.00153 -0.00242 1.88363 A17 1.90772 -0.00234 0.00042 -0.00314 -0.00177 1.90595 A18 1.98939 0.00273 0.00017 0.00399 0.00364 1.99304 A19 1.93400 -0.00421 0.00020 -0.01426 -0.01381 1.92019 A20 1.94456 0.00362 0.00023 0.02145 0.02173 1.96629 A21 1.84631 -0.00792 -0.00095 -0.03567 -0.03658 1.80973 A22 1.94577 -0.00171 0.00041 -0.00864 -0.00818 1.93759 A23 1.96646 0.01111 0.00068 0.03585 0.03625 2.00271 A24 1.82195 -0.00067 -0.00064 0.00210 0.00150 1.82346 A25 1.90779 -0.00044 -0.00003 -0.00555 -0.00551 1.90228 A26 1.91057 0.00003 0.00000 0.00083 0.00077 1.91135 A27 1.92795 -0.00026 0.00012 0.00193 0.00199 1.92994 A28 1.86499 -0.00009 -0.00013 -0.00119 -0.00132 1.86367 A29 1.91607 -0.00134 -0.00009 -0.00067 -0.00079 1.91528 A30 1.93528 0.00209 0.00013 0.00439 0.00457 1.93985 A31 1.92861 0.00016 0.00012 0.00278 0.00285 1.93146 A32 1.90583 -0.00038 -0.00006 -0.00421 -0.00430 1.90153 A33 1.91108 0.00011 0.00001 0.00178 0.00184 1.91291 A34 1.91942 -0.00158 -0.00005 -0.00331 -0.00329 1.91613 A35 1.93609 0.00160 0.00014 0.00347 0.00354 1.93964 A36 1.86146 0.00006 -0.00017 -0.00076 -0.00093 1.86053 A37 2.00021 0.00598 0.00135 0.07095 0.06221 2.06242 A38 1.98854 0.00354 0.00014 0.01044 0.00971 1.99826 A39 2.04169 0.00143 0.00131 0.06243 0.05282 2.09451 A40 1.99638 0.00394 0.00023 0.00868 0.00819 2.00457 A41 1.99489 0.00617 0.00128 0.07266 0.06372 2.05861 A42 2.04100 0.00095 0.00131 0.06260 0.05286 2.09387 A43 1.90668 0.00455 0.00033 0.03099 0.02863 1.93530 A44 1.79404 0.01926 -0.00067 0.07683 0.07112 1.86516 A45 2.16145 -0.01955 -0.00351 -0.14122 -0.14456 2.01689 A46 1.87493 0.00793 -0.00085 0.05394 0.05252 1.92745 A47 1.84249 0.00170 0.00517 0.03570 0.04027 1.88276 A48 1.86841 -0.01059 -0.00010 -0.03389 -0.03517 1.83324 A49 1.86397 0.00499 0.00045 0.03494 0.03578 1.89976 A50 1.83809 0.01348 -0.00050 0.04520 0.04532 1.88341 D1 -1.00645 -0.00225 0.00039 -0.01274 -0.01245 -1.01890 D2 -3.12973 -0.00160 0.00015 -0.00784 -0.00735 -3.13708 D3 1.01795 -0.00315 0.00039 -0.01314 -0.01178 1.00617 D4 3.09211 -0.00008 -0.00044 -0.01392 -0.01479 3.07732 D5 0.96883 0.00057 -0.00068 -0.00903 -0.00969 0.95914 D6 -1.16667 -0.00097 -0.00044 -0.01433 -0.01413 -1.18080 D7 1.01688 -0.00061 0.00060 0.00235 0.00274 1.01962 D8 -1.10640 0.00004 0.00035 0.00724 0.00784 -1.09856 D9 3.04128 -0.00151 0.00060 0.00194 0.00341 3.04469 D10 0.00128 0.00128 0.00000 0.01000 0.00990 0.01119 D11 -2.17593 0.00397 -0.00083 0.01604 0.01501 -2.16092 D12 2.13768 0.00737 0.00035 0.02288 0.02344 2.16112 D13 2.18197 -0.00236 0.00087 -0.00012 0.00063 2.18260 D14 0.00476 0.00033 0.00004 0.00592 0.00574 0.01049 D15 -1.96482 0.00372 0.00122 0.01276 0.01417 -1.95064 D16 -2.09549 -0.00393 -0.00019 -0.01718 -0.01716 -2.11264 D17 2.01049 -0.00124 -0.00102 -0.01113 -0.01205 1.99843 D18 0.04091 0.00215 0.00015 -0.00429 -0.00362 0.03729 D19 -1.78764 0.00376 0.00053 -0.00429 -0.00428 -1.79192 D20 0.28453 0.00207 0.00061 0.00255 0.00218 0.28671 D21 2.36258 0.00296 0.00061 0.00648 0.00680 2.36938 D22 3.12159 0.00141 -0.00038 0.00930 0.00923 3.13082 D23 -1.12433 0.00106 -0.00056 0.00517 0.00494 -1.11939 D24 1.01151 0.00353 -0.00032 0.01249 0.01250 1.02401 D25 -0.99371 0.00057 0.00039 0.00859 0.00909 -0.98463 D26 1.04355 0.00022 0.00022 0.00446 0.00479 1.04834 D27 -3.10379 0.00269 0.00045 0.01178 0.01235 -3.09144 D28 1.17473 0.00119 0.00054 0.00914 0.00933 1.18405 D29 -3.07120 0.00085 0.00037 0.00501 0.00503 -3.06616 D30 -0.93535 0.00331 0.00061 0.01232 0.01259 -0.92276 D31 -1.07413 -0.00332 -0.00062 -0.00549 -0.00686 -1.08099 D32 1.34542 0.01034 0.00282 0.19371 0.19754 1.54296 D33 0.97356 -0.00098 -0.00058 -0.00961 -0.01033 0.96324 D34 -2.89008 0.01268 0.00286 0.18959 0.19407 -2.69601 D35 3.08535 -0.00248 -0.00067 -0.01205 -0.01322 3.07213 D36 -0.77829 0.01118 0.00276 0.18715 0.19118 -0.58711 D37 1.00060 -0.00039 -0.00045 -0.00263 -0.00301 0.99760 D38 -3.10606 -0.00006 0.00028 0.00837 0.00905 -3.09701 D39 -1.06418 0.00521 0.00017 0.02871 0.02948 -1.03471 D40 3.11814 -0.00090 -0.00027 -0.00398 -0.00467 3.11346 D41 -0.98852 -0.00057 0.00045 0.00702 0.00738 -0.98114 D42 1.05335 0.00470 0.00035 0.02736 0.02781 1.08116 D43 -1.02301 0.00114 -0.00044 0.00016 -0.00128 -1.02430 D44 1.15351 0.00147 0.00029 0.01116 0.01077 1.16428 D45 -3.08780 0.00675 0.00018 0.03150 0.03120 -3.05660 D46 -1.00103 -0.00328 0.00046 -0.01285 -0.01250 -1.01352 D47 -3.11440 -0.00118 0.00048 -0.00777 -0.00744 -3.12185 D48 1.13660 -0.00109 0.00072 -0.00547 -0.00491 1.13169 D49 3.11201 -0.00219 -0.00034 -0.01161 -0.01195 3.10007 D50 0.99864 -0.00009 -0.00032 -0.00653 -0.00689 0.99174 D51 -1.03354 0.00000 -0.00008 -0.00423 -0.00436 -1.03791 D52 0.93805 -0.00330 -0.00056 -0.01355 -0.01376 0.92429 D53 -1.17533 -0.00119 -0.00054 -0.00847 -0.00870 -1.18403 D54 3.07567 -0.00111 -0.00031 -0.00617 -0.00617 3.06950 D55 -1.35404 -0.00991 -0.00291 -0.18847 -0.19253 -1.54657 D56 1.06358 0.00374 0.00050 0.00935 0.01041 1.07399 D57 2.89116 -0.01246 -0.00283 -0.18946 -0.19383 2.69733 D58 -0.97440 0.00118 0.00058 0.00836 0.00911 -0.96529 D59 0.77888 -0.01106 -0.00275 -0.18791 -0.19189 0.58699 D60 -3.08668 0.00258 0.00067 0.00992 0.01106 -3.07563 D61 -0.36823 0.00030 -0.00123 0.01833 0.01700 -0.35123 D62 1.74730 -0.00363 -0.00119 -0.00182 -0.00385 1.74345 D63 -2.42182 -0.00001 -0.00071 0.00881 0.00776 -2.41406 D64 0.00188 -0.00005 0.00001 -0.00040 -0.00031 0.00157 D65 2.10717 -0.00144 -0.00001 -0.00601 -0.00597 2.10119 D66 -2.12104 -0.00138 -0.00017 -0.00688 -0.00701 -2.12805 D67 -2.10326 0.00154 0.00004 0.00570 0.00578 -2.09748 D68 0.00202 0.00014 0.00001 0.00009 0.00012 0.00215 D69 2.05700 0.00021 -0.00015 -0.00079 -0.00091 2.05609 D70 2.12316 0.00121 0.00017 0.00491 0.00513 2.12829 D71 -2.05473 -0.00018 0.00015 -0.00070 -0.00054 -2.05527 D72 0.00024 -0.00011 -0.00001 -0.00158 -0.00157 -0.00133 D73 -0.00026 0.00038 -0.00001 0.00244 0.00238 0.00212 D74 -2.39994 -0.01595 -0.00352 -0.20579 -0.21063 -2.61057 D75 2.39931 0.01637 0.00349 0.20822 0.21300 2.61231 D76 -0.00036 0.00005 -0.00002 -0.00001 -0.00001 -0.00037 D77 2.86371 -0.01925 -0.00332 -0.16607 -0.17354 2.69017 D78 -1.40916 -0.00225 -0.00364 -0.07498 -0.07731 -1.48647 D79 0.56278 -0.00159 0.00182 -0.02483 -0.02369 0.53909 D80 -2.60616 -0.00069 0.00321 0.05011 0.04953 -2.55663 D81 1.46431 0.00742 -0.00040 0.08703 0.08564 1.54995 D82 -0.52960 0.00232 -0.00147 0.02429 0.02344 -0.50616 Item Value Threshold Converged? Maximum Force 0.038180 0.000450 NO RMS Force 0.007964 0.000300 NO Maximum Displacement 0.374558 0.001800 NO RMS Displacement 0.068327 0.001200 NO Predicted change in Energy=-3.520470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343220 3.787428 -0.134561 2 6 0 -1.265942 4.696933 1.139579 3 6 0 -3.418817 3.198019 1.270784 4 6 0 -2.629849 2.883442 -0.047525 5 1 0 -0.415608 3.202569 -0.268133 6 1 0 -2.397520 1.799886 -0.123809 7 6 0 -2.531470 5.574486 1.260188 8 1 0 -2.453485 6.194142 2.170124 9 1 0 -2.580970 6.271328 0.402548 10 6 0 -3.792370 4.697234 1.335714 11 1 0 -4.327480 4.892696 2.281192 12 1 0 -4.495856 4.939682 0.518888 13 1 0 -4.350643 2.610254 1.371904 14 1 0 -0.383229 5.364499 1.140984 15 6 0 -2.379536 2.898302 2.327083 16 1 0 -2.311473 1.878812 2.707472 17 6 0 -1.261640 3.676114 2.257033 18 1 0 -0.299910 3.278092 2.581924 19 6 0 -2.876732 4.456084 -1.775569 20 1 0 -3.046162 4.445858 -2.843949 21 1 0 -3.436259 5.306421 -1.287498 22 8 0 -3.342664 3.185992 -1.264699 23 8 0 -1.489911 4.541343 -1.363154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567355 0.000000 3 C 2.574975 2.626562 0.000000 4 C 1.574859 2.560900 1.568236 0.000000 5 H 1.104702 2.222125 3.374544 2.247971 0.000000 6 H 2.249886 3.357007 2.223221 1.110806 2.432350 7 C 2.559461 1.544736 2.536748 2.993578 3.526844 8 H 3.512340 2.171156 3.273749 3.988710 4.364350 9 H 2.826707 2.179733 3.301674 3.418001 3.815218 10 C 2.997964 2.534030 1.546416 2.560204 4.026024 11 H 3.995408 3.273319 2.172216 3.513114 4.965715 12 H 3.419619 3.297958 2.181456 2.833889 4.503930 13 H 3.563673 3.731432 1.106342 2.247341 4.304075 14 H 2.244048 1.106720 3.731659 3.551830 2.580814 15 C 2.814993 2.425970 1.511854 2.387810 3.268752 16 H 3.557735 3.390166 2.242898 2.949686 3.768403 17 C 2.395572 1.513536 2.419643 2.794872 2.704899 18 H 2.954185 2.242027 3.384240 3.535303 2.853404 19 C 2.343430 3.339272 3.340186 2.349530 3.146553 20 H 3.267158 4.370436 4.315900 3.230240 3.885924 21 H 2.831505 3.312470 3.315188 2.838779 3.819638 22 O 2.374176 3.517992 2.536654 1.442621 3.092099 23 O 1.448913 2.517547 3.530273 2.403951 2.036054 6 7 8 9 10 6 H 0.000000 7 C 4.022561 0.000000 8 H 4.957293 1.103648 0.000000 9 H 4.506052 1.106158 1.773847 0.000000 10 C 3.531351 1.537902 2.174761 2.194552 0.000000 11 H 4.367408 2.175531 2.284284 2.912082 1.103847 12 H 3.830717 2.193470 2.910589 2.335295 1.104933 13 H 2.590086 3.479733 4.132870 4.180294 2.160663 14 H 4.285270 2.161768 2.456297 2.489516 3.479282 15 C 2.685835 2.885014 3.300404 3.888665 2.493004 16 H 2.833688 3.975052 4.350975 4.967847 3.466739 17 C 3.237108 2.491983 2.787205 3.451794 2.880296 18 H 3.729082 3.464141 3.648399 4.348836 3.970426 19 C 3.164387 3.253590 4.332260 2.850751 3.252172 20 H 3.849813 4.287499 5.343097 3.753463 4.253186 21 H 3.837831 2.716838 3.702572 2.125752 2.716462 22 O 2.028847 3.569032 4.651625 3.588759 3.041091 23 O 3.142502 3.005687 4.017993 2.702030 3.550987 11 12 13 14 15 11 H 0.000000 12 H 1.770953 0.000000 13 H 2.457006 2.484946 0.000000 14 H 4.132769 4.181049 4.835242 0.000000 15 C 2.788225 3.451900 2.209208 3.387359 0.000000 16 H 3.650958 4.350903 2.544988 4.280423 1.090270 17 C 3.298488 3.883027 3.385476 2.206313 1.363668 18 H 4.349564 4.962153 4.280023 2.536995 2.129326 19 C 4.330428 2.849554 3.935236 3.943229 4.416519 20 H 5.301745 3.695151 4.779595 4.880041 5.438647 21 H 3.701485 2.126093 3.895874 3.901524 4.470000 22 O 4.056605 2.754353 2.880828 4.392204 3.729782 23 O 4.632116 3.568817 4.403798 2.858853 4.136287 16 17 18 19 20 16 H 0.000000 17 C 2.129634 0.000000 18 H 2.453596 1.090368 0.000000 19 C 5.201875 4.413474 5.197636 0.000000 20 H 6.160175 5.458666 6.192388 1.081779 0.000000 21 H 5.382698 4.466606 5.378033 1.128874 1.820792 22 O 4.306996 4.119888 4.905440 1.446103 2.041863 23 O 4.932954 3.729140 4.309936 1.449354 2.150299 21 22 23 21 H 0.000000 22 O 2.122616 0.000000 23 O 2.092687 2.297687 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 0.408442 -0.764538 -0.857809 2 6 0 -0.797783 -1.312249 -0.020171 3 6 0 -0.806063 1.313136 0.058021 4 6 0 0.394351 0.809718 -0.816588 5 1 0 0.399709 -1.167355 -1.886413 6 1 0 0.367101 1.264118 -1.829834 7 6 0 -0.719020 -0.812705 1.439439 8 1 0 -1.585041 -1.204398 2.000352 9 1 0 0.186982 -1.224351 1.922443 10 6 0 -0.722516 0.724501 1.485583 11 1 0 -1.588896 1.078800 2.070677 12 1 0 0.180088 1.109861 1.993205 13 1 0 -0.849212 2.415122 0.146101 14 1 0 -0.845310 -2.417816 -0.003098 15 6 0 -1.986126 0.702572 -0.663342 16 1 0 -2.444090 1.270512 -1.473528 17 6 0 -1.979958 -0.660458 -0.704585 18 1 0 -2.433512 -1.181932 -1.547944 19 6 0 2.247701 -0.001793 0.377915 20 1 0 3.324532 0.094131 0.339450 21 1 0 1.884723 -0.037024 1.446261 22 8 0 1.699297 1.149526 -0.303944 23 8 0 1.696798 -1.148122 -0.317112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9360111 1.1845996 1.0995195 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 388.8340791891 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\exoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.015205 -0.002033 -0.007324 Ang= -1.95 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) = -0.894729544823E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9976 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 -0.005729827 0.003249836 0.001756535 2 6 -0.004039833 0.004056376 0.003498960 3 6 -0.002091470 0.007402942 0.000992437 4 6 0.002192345 0.003944133 -0.002330670 5 1 0.000601915 0.001914979 -0.002217975 6 1 -0.002632656 0.002064804 -0.001452135 7 6 0.000469471 0.000557829 -0.001301457 8 1 0.000498903 0.001414332 0.000334273 9 1 -0.000057146 -0.000254408 0.000467568 10 6 -0.000853585 -0.000872414 -0.000873602 11 1 -0.001260654 0.000017814 0.000510963 12 1 0.000078306 -0.000030470 0.000013392 13 1 0.002448006 -0.004203564 -0.002483876 14 1 0.002658895 -0.003445283 -0.002502198 15 6 0.029443406 -0.004461429 -0.017692045 16 1 -0.011298479 0.008264842 0.013545793 17 6 -0.006556810 -0.029850454 -0.015515156 18 1 -0.002705160 0.014139761 0.013071431 19 6 -0.009141297 0.006905085 0.020486347 20 1 0.010672651 -0.003032613 -0.005845177 21 1 0.005192882 -0.009580664 -0.003227360 22 8 -0.001491287 0.004541947 0.003297178 23 8 -0.006398578 -0.002743384 -0.002533226 ------------------------------------------------------------------- Cartesian Forces: Max 0.029850454 RMS 0.007914266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012842830 RMS 0.003162980 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= -3.21D-02 DEPred=-3.52D-02 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 8.4853D-01 2.0279D+00 Trust test= 9.12D-01 RLast= 6.76D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.00580 0.00680 0.01491 0.01623 Eigenvalues --- 0.02028 0.02193 0.02867 0.03139 0.03626 Eigenvalues --- 0.04119 0.04378 0.04453 0.05036 0.05067 Eigenvalues --- 0.05230 0.05273 0.05475 0.06593 0.07018 Eigenvalues --- 0.07483 0.07788 0.07947 0.07985 0.08056 Eigenvalues --- 0.08084 0.08546 0.09715 0.09864 0.10276 Eigenvalues --- 0.10533 0.11363 0.11956 0.12546 0.14452 Eigenvalues --- 0.16912 0.18825 0.20496 0.24181 0.24958 Eigenvalues --- 0.25073 0.25704 0.25943 0.27013 0.27578 Eigenvalues --- 0.28353 0.29061 0.29827 0.30388 0.31217 Eigenvalues --- 0.31454 0.31461 0.31492 0.31549 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31583 0.31630 Eigenvalues --- 0.31807 0.44025 0.50369 RFO step: Lambda=-2.39625526D-02 EMin= 4.91009967D-03 Quartic linear search produced a step of 0.65752. Iteration 1 RMS(Cart)= 0.04950944 RMS(Int)= 0.02647777 Iteration 2 RMS(Cart)= 0.02029229 RMS(Int)= 0.00485796 Iteration 3 RMS(Cart)= 0.00100309 RMS(Int)= 0.00473270 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00473270 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00473270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96187 -0.00525 0.00350 -0.02352 -0.02067 2.94120 R2 2.97605 -0.00341 0.02185 -0.02725 -0.00747 2.96858 R3 2.08758 -0.00024 0.00456 -0.00408 0.00049 2.08807 R4 2.73805 -0.00648 0.04782 -0.06342 -0.01510 2.72295 R5 2.91913 -0.00079 -0.01573 0.01419 -0.00243 2.91670 R6 2.09140 0.00004 -0.00473 0.00341 -0.00132 2.09008 R7 2.86017 0.00292 -0.00908 0.01313 0.00612 2.86629 R8 2.96354 -0.00611 0.00107 -0.02827 -0.02817 2.93537 R9 2.92230 -0.00145 -0.01289 0.00908 -0.00476 2.91754 R10 2.09068 -0.00006 -0.00497 0.00319 -0.00179 2.08890 R11 2.85699 0.00394 -0.00718 0.01717 0.01214 2.86913 R12 2.09912 -0.00247 0.00441 -0.01339 -0.00898 2.09013 R13 2.72616 -0.00520 0.06167 -0.06364 -0.00231 2.72385 R14 2.08559 0.00110 -0.00302 0.00664 0.00363 2.08922 R15 2.09034 -0.00052 -0.00621 0.00208 -0.00413 2.08620 R16 2.90621 -0.00291 -0.01460 0.01459 -0.00264 2.90358 R17 2.08597 0.00105 -0.00258 0.00611 0.00353 2.08950 R18 2.08802 -0.00007 -0.00335 0.00198 -0.00137 2.08665 R19 2.06031 -0.00371 -0.01613 -0.00425 -0.02038 2.03994 R20 2.57696 -0.01284 -0.03988 -0.00650 -0.04131 2.53564 R21 2.06050 -0.00365 -0.01572 -0.00431 -0.02003 2.04047 R22 2.04427 0.00413 0.01898 0.00399 0.02297 2.06724 R23 2.13326 -0.01119 -0.01667 -0.03398 -0.05065 2.08261 R24 2.73274 -0.00543 0.06082 -0.06617 -0.00561 2.72713 R25 2.73888 -0.00818 -0.01870 -0.01953 -0.03852 2.70036 A1 1.90545 0.00050 -0.00506 0.01062 0.00462 1.91007 A2 1.94347 0.00020 -0.00578 0.00868 0.00307 1.94654 A3 1.97400 -0.00053 0.01582 -0.02037 -0.00470 1.96930 A4 1.97013 0.00015 0.00726 0.00558 0.01340 1.98352 A5 1.83675 -0.00030 0.00304 -0.01022 -0.00679 1.82996 A6 1.83171 -0.00009 -0.01431 0.00372 -0.01072 1.82099 A7 1.93128 -0.00163 -0.00267 -0.02582 -0.02842 1.90286 A8 1.97184 0.00012 0.00272 -0.01519 -0.01311 1.95873 A9 1.78130 0.00067 0.00063 0.02309 0.02503 1.80633 A10 1.88668 -0.00027 -0.00257 0.01449 0.01107 1.89776 A11 1.90481 0.00118 0.00107 0.00307 0.00590 1.91071 A12 1.98627 -0.00004 0.00092 -0.00072 -0.00146 1.98481 A13 1.92975 -0.00073 0.00154 -0.02269 -0.02139 1.90836 A14 1.97578 -0.00059 -0.00023 -0.01863 -0.01924 1.95653 A15 1.77392 0.00082 -0.00085 0.02665 0.02708 1.80100 A16 1.88363 -0.00018 -0.00159 0.01560 0.01322 1.89686 A17 1.90595 0.00068 -0.00116 0.00257 0.00333 1.90928 A18 1.99304 0.00004 0.00240 -0.00451 -0.00379 1.98924 A19 1.92019 -0.00072 -0.00908 0.00198 -0.00722 1.91298 A20 1.96629 0.00016 0.01429 0.00294 0.01753 1.98381 A21 1.80973 0.00124 -0.02405 0.03025 0.00617 1.81590 A22 1.93759 0.00069 -0.00538 0.00794 0.00270 1.94029 A23 2.00271 -0.00057 0.02384 -0.03619 -0.01256 1.99015 A24 1.82346 -0.00078 0.00099 -0.00686 -0.00603 1.81743 A25 1.90228 -0.00001 -0.00362 0.00441 0.00091 1.90319 A26 1.91135 0.00038 0.00051 -0.00089 -0.00028 1.91106 A27 1.92994 -0.00074 0.00131 -0.00526 -0.00432 1.92562 A28 1.86367 -0.00041 -0.00087 -0.00345 -0.00439 1.85928 A29 1.91528 0.00030 -0.00052 0.00855 0.00859 1.92387 A30 1.93985 0.00049 0.00300 -0.00310 -0.00044 1.93941 A31 1.93146 -0.00078 0.00188 -0.00656 -0.00512 1.92634 A32 1.90153 0.00035 -0.00283 0.00390 0.00116 1.90269 A33 1.91291 -0.00003 0.00121 -0.00218 -0.00080 1.91212 A34 1.91613 -0.00009 -0.00216 0.00765 0.00614 1.92227 A35 1.93964 0.00088 0.00233 -0.00099 0.00093 1.94056 A36 1.86053 -0.00032 -0.00061 -0.00147 -0.00215 1.85838 A37 2.06242 0.00105 0.04090 0.02211 0.03384 2.09626 A38 1.99826 0.00087 0.00639 -0.00027 0.00365 2.00191 A39 2.09451 0.00226 0.03473 0.06283 0.06930 2.16381 A40 2.00457 -0.00004 0.00538 -0.00576 -0.00262 2.00195 A41 2.05861 0.00158 0.04190 0.02380 0.03690 2.09551 A42 2.09387 0.00256 0.03476 0.06414 0.07094 2.16480 A43 1.93530 0.00548 0.01882 0.04508 0.06109 1.99639 A44 1.86516 0.00136 0.04676 -0.01549 0.02680 1.89196 A45 2.01689 -0.01108 -0.09505 -0.03901 -0.13374 1.88315 A46 1.92745 -0.00087 0.03453 -0.02499 0.00839 1.93584 A47 1.88276 0.00097 0.02648 -0.00463 0.02100 1.90376 A48 1.83324 0.00418 -0.02312 0.03711 0.01284 1.84608 A49 1.89976 -0.00397 0.02353 -0.03133 -0.00763 1.89213 A50 1.88341 -0.00170 0.02980 -0.01764 0.01252 1.89593 D1 -1.01890 -0.00161 -0.00818 -0.01306 -0.02159 -1.04048 D2 -3.13708 -0.00015 -0.00483 -0.00239 -0.00696 3.13915 D3 1.00617 -0.00059 -0.00775 -0.00833 -0.01419 0.99198 D4 3.07732 -0.00231 -0.00973 -0.03402 -0.04452 3.03280 D5 0.95914 -0.00085 -0.00637 -0.02336 -0.02989 0.92925 D6 -1.18080 -0.00129 -0.00929 -0.02930 -0.03713 -1.21792 D7 1.01962 -0.00198 0.00180 -0.03115 -0.02986 0.98976 D8 -1.09856 -0.00052 0.00516 -0.02049 -0.01523 -1.11379 D9 3.04469 -0.00096 0.00224 -0.02642 -0.02246 3.02223 D10 0.01119 0.00008 0.00651 -0.00484 0.00153 0.01271 D11 -2.16092 -0.00040 0.00987 -0.01886 -0.00934 -2.17026 D12 2.16112 -0.00024 0.01541 -0.02882 -0.01353 2.14760 D13 2.18260 0.00083 0.00042 0.01835 0.01884 2.20145 D14 0.01049 0.00035 0.00377 0.00433 0.00798 0.01847 D15 -1.95064 0.00051 0.00932 -0.00563 0.00379 -1.94686 D16 -2.11264 0.00062 -0.01128 0.01953 0.00855 -2.10409 D17 1.99843 0.00014 -0.00792 0.00552 -0.00232 1.99612 D18 0.03729 0.00030 -0.00238 -0.00444 -0.00650 0.03079 D19 -1.79192 -0.00011 -0.00281 -0.00503 -0.00796 -1.79988 D20 0.28671 0.00001 0.00144 -0.00982 -0.00920 0.27751 D21 2.36938 0.00001 0.00447 -0.00646 -0.00203 2.36736 D22 3.13082 0.00105 0.00607 0.01820 0.02519 -3.12717 D23 -1.11939 0.00076 0.00324 0.01606 0.02029 -1.09911 D24 1.02401 0.00115 0.00822 0.00807 0.01669 1.04070 D25 -0.98463 -0.00005 0.00597 -0.00781 -0.00195 -0.98657 D26 1.04834 -0.00034 0.00315 -0.00995 -0.00686 1.04149 D27 -3.09144 0.00005 0.00812 -0.01794 -0.01046 -3.10189 D28 1.18405 0.00047 0.00613 0.00254 0.00728 1.19134 D29 -3.06616 0.00018 0.00331 0.00040 0.00238 -3.06379 D30 -0.92276 0.00056 0.00828 -0.00758 -0.00123 -0.92398 D31 -1.08099 0.00084 -0.00451 0.02471 0.01944 -1.06155 D32 1.54296 0.00930 0.12989 0.19840 0.32744 1.87040 D33 0.96324 -0.00019 -0.00679 0.00814 0.00214 0.96537 D34 -2.69601 0.00827 0.12761 0.18183 0.31014 -2.38586 D35 3.07213 0.00028 -0.00869 0.02842 0.01968 3.09180 D36 -0.58711 0.00874 0.12570 0.20212 0.32768 -0.25943 D37 0.99760 0.00200 -0.00198 0.02536 0.02370 1.02130 D38 -3.09701 0.00218 0.00595 0.03633 0.04301 -3.05400 D39 -1.03471 0.00128 0.01938 0.00853 0.02870 -1.00600 D40 3.11346 0.00081 -0.00307 0.01599 0.01257 3.12603 D41 -0.98114 0.00100 0.00485 0.02695 0.03188 -0.94926 D42 1.08116 0.00010 0.01829 -0.00084 0.01757 1.09873 D43 -1.02430 0.00109 -0.00084 0.01797 0.01507 -1.00923 D44 1.16428 0.00127 0.00708 0.02893 0.03438 1.19866 D45 -3.05660 0.00037 0.02052 0.00114 0.02007 -3.03653 D46 -1.01352 -0.00174 -0.00822 -0.01672 -0.02521 -1.03873 D47 -3.12185 -0.00137 -0.00489 -0.02460 -0.03036 3.13098 D48 1.13169 -0.00118 -0.00323 -0.02383 -0.02799 1.10370 D49 3.10007 -0.00041 -0.00786 0.01071 0.00362 3.10369 D50 0.99174 -0.00004 -0.00453 0.00283 -0.00153 0.99022 D51 -1.03791 0.00016 -0.00287 0.00360 0.00084 -1.03707 D52 0.92429 -0.00078 -0.00905 0.00455 -0.00251 0.92178 D53 -1.18403 -0.00041 -0.00572 -0.00333 -0.00766 -1.19169 D54 3.06950 -0.00021 -0.00406 -0.00256 -0.00529 3.06422 D55 -1.54657 -0.00872 -0.12659 -0.19564 -0.32149 -1.86806 D56 1.07399 -0.00024 0.00685 -0.01902 -0.01165 1.06234 D57 2.69733 -0.00857 -0.12745 -0.18413 -0.31209 2.38524 D58 -0.96529 -0.00009 0.00599 -0.00751 -0.00225 -0.96754 D59 0.58699 -0.00887 -0.12617 -0.20305 -0.32902 0.25797 D60 -3.07563 -0.00039 0.00727 -0.02643 -0.01918 -3.09481 D61 -0.35123 0.00022 0.01118 0.01497 0.02599 -0.32524 D62 1.74345 -0.00014 -0.00253 0.01795 0.01443 1.75788 D63 -2.41406 -0.00016 0.00510 0.00173 0.00636 -2.40769 D64 0.00157 -0.00028 -0.00020 -0.00022 -0.00039 0.00118 D65 2.10119 -0.00040 -0.00393 0.00540 0.00175 2.10294 D66 -2.12805 -0.00031 -0.00461 0.00776 0.00352 -2.12453 D67 -2.09748 0.00001 0.00380 -0.00787 -0.00431 -2.10179 D68 0.00215 -0.00011 0.00008 -0.00225 -0.00217 -0.00002 D69 2.05609 -0.00002 -0.00060 0.00011 -0.00040 2.05569 D70 2.12829 0.00003 0.00337 -0.00708 -0.00402 2.12427 D71 -2.05527 -0.00009 -0.00035 -0.00146 -0.00188 -2.05715 D72 -0.00133 0.00000 -0.00103 0.00090 -0.00011 -0.00144 D73 0.00212 0.00013 0.00156 -0.00120 0.00027 0.00239 D74 -2.61057 -0.00818 -0.13850 -0.16523 -0.30955 -2.92011 D75 2.61231 0.00838 0.14005 0.16532 0.31120 2.92352 D76 -0.00037 0.00007 -0.00001 0.00128 0.00139 0.00102 D77 2.69017 -0.00890 -0.11411 -0.04862 -0.16649 2.52369 D78 -1.48647 -0.00194 -0.05083 -0.01784 -0.06752 -1.55399 D79 0.53909 0.00107 -0.01558 -0.01502 -0.03124 0.50785 D80 -2.55663 0.00001 0.03257 0.01981 0.04923 -2.50740 D81 1.54995 0.00000 0.05631 -0.00790 0.04762 1.59757 D82 -0.50616 -0.00158 0.01541 0.00431 0.02061 -0.48555 Item Value Threshold Converged? Maximum Force 0.012843 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.380800 0.001800 NO RMS Displacement 0.066721 0.001200 NO Predicted change in Energy=-1.986113D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.361449 3.789223 -0.167681 2 6 0 -1.249383 4.656701 1.119702 3 6 0 -3.387777 3.166079 1.254922 4 6 0 -2.643009 2.885079 -0.078941 5 1 0 -0.431769 3.222918 -0.357233 6 1 0 -2.434074 1.805715 -0.200058 7 6 0 -2.510378 5.538007 1.243932 8 1 0 -2.424320 6.165177 2.150316 9 1 0 -2.561480 6.231056 0.386129 10 6 0 -3.769260 4.660574 1.322534 11 1 0 -4.308470 4.852322 2.268627 12 1 0 -4.473790 4.899484 0.506547 13 1 0 -4.307673 2.561050 1.353081 14 1 0 -0.358187 5.311591 1.106650 15 6 0 -2.336585 2.865925 2.308521 16 1 0 -2.411586 1.971994 2.908982 17 6 0 -1.236861 3.631426 2.237408 18 1 0 -0.321993 3.426170 2.772935 19 6 0 -2.921442 4.503230 -1.745749 20 1 0 -2.962684 4.490382 -2.838832 21 1 0 -3.472853 5.335694 -1.279368 22 8 0 -3.397877 3.231740 -1.256917 23 8 0 -1.547845 4.578081 -1.358993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556417 0.000000 3 C 2.553059 2.610166 0.000000 4 C 1.570906 2.552955 1.553328 0.000000 5 H 1.104960 2.214851 3.367530 2.254144 0.000000 6 H 2.255189 3.357586 2.208417 1.106052 2.458129 7 C 2.524071 1.543451 2.529030 2.967425 3.499140 8 H 3.485393 2.172128 3.274839 3.971959 4.349132 9 H 2.776568 2.176768 3.291147 3.379126 3.759940 10 C 2.962693 2.528030 1.543897 2.526847 4.003414 11 H 3.968717 3.273577 2.172255 3.486385 4.957712 12 H 3.372526 3.291155 2.178115 2.784310 4.460373 13 H 3.535726 3.714748 1.105397 2.219636 4.287875 14 H 2.224423 1.106020 3.715322 3.537512 2.551650 15 C 2.816903 2.408770 1.518278 2.407121 3.295756 16 H 3.724375 3.429270 2.261571 3.132884 4.019036 17 C 2.413478 1.516776 2.410035 2.810651 2.747219 18 H 3.139985 2.259965 3.430896 3.716597 3.138680 19 C 2.331026 3.321166 3.318051 2.339698 3.125004 20 H 3.192275 4.316602 4.323575 3.208767 3.764349 21 H 2.843492 3.340716 3.337228 2.852224 3.816064 22 O 2.375765 3.506403 2.512717 1.441398 3.099566 23 O 1.440925 2.497837 3.494517 2.388341 2.021290 6 7 8 9 10 6 H 0.000000 7 C 4.002616 0.000000 8 H 4.952703 1.105568 0.000000 9 H 4.465813 1.103972 1.770736 0.000000 10 C 3.500175 1.536506 2.181265 2.191346 0.000000 11 H 4.346214 2.180206 2.299480 2.914906 1.105716 12 H 3.772418 2.192359 2.916211 2.333348 1.104208 13 H 2.548164 3.479145 4.143952 4.177694 2.167677 14 H 4.278780 2.168418 2.467134 2.493805 3.479346 15 C 2.725163 2.881592 3.304208 3.882044 2.499098 16 H 3.113565 3.936826 4.261282 4.952460 3.404198 17 C 3.272274 2.498777 2.799560 3.455419 2.882566 18 H 3.990670 3.403930 3.508504 4.310398 3.938410 19 C 3.146947 3.190287 4.264800 2.767645 3.187148 20 H 3.801314 4.239229 5.290214 3.686636 4.242227 21 H 3.834674 2.708197 3.681059 2.099084 2.704355 22 O 2.019756 3.515789 4.600229 3.520661 2.972047 23 O 3.132818 2.936520 3.949979 2.608684 3.483113 11 12 13 14 15 11 H 0.000000 12 H 1.770447 0.000000 13 H 2.467418 2.492486 0.000000 14 H 4.143169 4.179491 4.819194 0.000000 15 C 2.799231 3.456894 2.211561 3.367466 0.000000 16 H 3.507779 4.312143 2.522491 4.314830 1.079487 17 C 3.305502 3.883499 3.370108 2.207631 1.341805 18 H 4.263829 4.954250 4.318572 2.516472 2.141994 19 C 4.261564 2.763990 3.911066 3.919171 4.411340 20 H 5.294174 3.693557 4.806604 4.798396 5.433792 21 H 3.676979 2.093238 3.914762 3.923621 4.501534 22 O 3.985590 2.654951 2.844229 4.376293 3.737982 23 O 4.566825 3.484924 4.363531 2.834205 4.123620 16 17 18 19 20 16 H 0.000000 17 C 2.141193 0.000000 18 H 2.549419 1.079770 0.000000 19 C 5.322934 4.411733 5.323129 0.000000 20 H 6.299472 5.429961 6.292672 1.093936 0.000000 21 H 5.475677 4.502432 5.476802 1.102071 1.845739 22 O 4.462561 4.127959 5.073320 1.443133 2.067856 23 O 5.074776 3.731885 4.461216 1.428969 2.049239 21 22 23 21 H 0.000000 22 O 2.105410 0.000000 23 O 2.070259 2.290344 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 0.397259 -0.759014 -0.866365 2 6 0 -0.798668 -1.303935 -0.032547 3 6 0 -0.795919 1.305017 0.046988 4 6 0 0.390217 0.811359 -0.826059 5 1 0 0.401606 -1.176093 -1.889577 6 1 0 0.371878 1.281066 -1.827253 7 6 0 -0.662095 -0.812020 1.424027 8 1 0 -1.503383 -1.211195 2.019993 9 1 0 0.260712 -1.225056 1.867403 10 6 0 -0.659477 0.723772 1.470770 11 1 0 -1.500086 1.087206 2.090367 12 1 0 0.263817 1.107173 1.939606 13 1 0 -0.830477 2.407684 0.116510 14 1 0 -0.839078 -2.409217 -0.031883 15 6 0 -2.006249 0.691561 -0.634143 16 1 0 -2.678848 1.313035 -1.205696 17 6 0 -2.006223 -0.649586 -0.676169 18 1 0 -2.677924 -1.235119 -1.285984 19 6 0 2.234992 -0.009327 0.356086 20 1 0 3.316687 -0.021014 0.193311 21 1 0 1.933961 -0.040814 1.415779 22 8 0 1.688038 1.153571 -0.300530 23 8 0 1.676726 -1.136647 -0.321735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9713449 1.1960261 1.1028081 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 389.9467575793 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\exoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000871 -0.011250 0.000920 Ang= -1.30 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) = -0.108539439218 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 -0.000154539 -0.002568967 0.001896605 2 6 -0.000128366 0.001196832 0.000595096 3 6 -0.001164601 0.001566406 0.001289097 4 6 0.004429492 0.000497152 -0.003126364 5 1 0.000512270 0.000203528 -0.001119582 6 1 -0.000400720 -0.000250541 -0.001386460 7 6 0.000299233 0.002894059 0.003785396 8 1 -0.000199276 0.000561491 -0.000235295 9 1 0.000104099 0.000728367 -0.000415768 10 6 -0.002643387 0.000792498 0.004016613 11 1 -0.000531076 0.000288131 -0.000235831 12 1 -0.000498112 0.000071976 -0.000266171 13 1 0.001082698 -0.003531509 -0.000620562 14 1 0.002555778 -0.002386638 -0.001198357 15 6 0.002725685 -0.006369533 -0.005606497 16 1 -0.006006432 0.003511004 0.004659747 17 6 0.004319091 -0.005531163 -0.005582946 18 1 -0.000995515 0.007036317 0.004371215 19 6 -0.005350806 0.000991542 -0.001142486 20 1 0.000168706 -0.002628662 -0.001753429 21 1 -0.001939913 -0.001634989 -0.000164807 22 8 -0.003184500 0.003348502 0.000475114 23 8 0.007000191 0.001214196 0.001765671 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036317 RMS 0.002820967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007939526 RMS 0.001444333 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= -1.91D-02 DEPred=-1.99D-02 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 9.59D-01 DXNew= 1.4270D+00 2.8782D+00 Trust test= 9.60D-01 RLast= 9.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00529 0.00688 0.01453 0.01484 Eigenvalues --- 0.01833 0.02057 0.02853 0.03174 0.03616 Eigenvalues --- 0.04079 0.04464 0.04552 0.05033 0.05060 Eigenvalues --- 0.05127 0.05204 0.05481 0.06607 0.07023 Eigenvalues --- 0.07381 0.07789 0.08010 0.08018 0.08067 Eigenvalues --- 0.08239 0.08709 0.09516 0.10042 0.10096 Eigenvalues --- 0.10605 0.11617 0.12083 0.14978 0.15795 Eigenvalues --- 0.16629 0.18824 0.20630 0.24276 0.24911 Eigenvalues --- 0.25052 0.25725 0.25938 0.27008 0.27495 Eigenvalues --- 0.28403 0.29677 0.29875 0.30644 0.31219 Eigenvalues --- 0.31461 0.31485 0.31522 0.31571 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.31615 0.31672 Eigenvalues --- 0.31806 0.44971 0.50959 RFO step: Lambda=-5.93800384D-03 EMin= 4.83068319D-03 Quartic linear search produced a step of 0.46684. Iteration 1 RMS(Cart)= 0.05866995 RMS(Int)= 0.00900915 Iteration 2 RMS(Cart)= 0.00721018 RMS(Int)= 0.00344117 Iteration 3 RMS(Cart)= 0.00011584 RMS(Int)= 0.00343860 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00343860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94120 0.00222 -0.00965 0.01135 0.00062 2.94182 R2 2.96858 0.00073 -0.00349 -0.01022 -0.01631 2.95227 R3 2.08807 0.00052 0.00023 0.00233 0.00255 2.09062 R4 2.72295 0.00155 -0.00705 0.01483 0.00790 2.73085 R5 2.91670 0.00328 -0.00113 0.01951 0.01801 2.93471 R6 2.09008 0.00066 -0.00062 0.00400 0.00338 2.09346 R7 2.86629 -0.00041 0.00286 -0.00019 0.00431 2.87060 R8 2.93537 0.00345 -0.01315 0.01857 0.00450 2.93987 R9 2.91754 0.00281 -0.00222 0.01826 0.01566 2.93320 R10 2.08890 0.00098 -0.00083 0.00554 0.00471 2.09360 R11 2.86913 -0.00075 0.00567 -0.00554 0.00185 2.87098 R12 2.09013 0.00032 -0.00419 0.00363 -0.00057 2.08957 R13 2.72385 0.00127 -0.00108 0.00445 0.00346 2.72730 R14 2.08922 0.00011 0.00169 0.00026 0.00195 2.09117 R15 2.08620 0.00078 -0.00193 0.00528 0.00335 2.08956 R16 2.90358 0.00206 -0.00123 0.01986 0.01754 2.92111 R17 2.08950 0.00011 0.00165 0.00023 0.00188 2.09138 R18 2.08665 0.00053 -0.00064 0.00334 0.00270 2.08935 R19 2.03994 0.00010 -0.00951 0.00770 -0.00181 2.03812 R20 2.53564 0.00370 -0.01929 0.02343 0.00820 2.54384 R21 2.04047 -0.00001 -0.00935 0.00708 -0.00227 2.03820 R22 2.06724 0.00178 0.01072 0.00164 0.01237 2.07960 R23 2.08261 -0.00033 -0.02365 0.01253 -0.01112 2.07149 R24 2.72713 -0.00243 -0.00262 -0.00863 -0.01166 2.71546 R25 2.70036 0.00794 -0.01798 0.05034 0.03218 2.73254 A1 1.91007 0.00030 0.00216 0.00213 0.00411 1.91418 A2 1.94654 0.00009 0.00143 -0.00042 0.00091 1.94745 A3 1.96930 0.00057 -0.00219 0.00703 0.00517 1.97446 A4 1.98352 0.00011 0.00626 -0.00416 0.00221 1.98574 A5 1.82996 -0.00069 -0.00317 -0.00038 -0.00404 1.82592 A6 1.82099 -0.00043 -0.00500 -0.00422 -0.00903 1.81196 A7 1.90286 0.00099 -0.01327 0.02272 0.00988 1.91274 A8 1.95873 -0.00074 -0.00612 -0.01550 -0.02274 1.93599 A9 1.80633 0.00102 0.01169 0.01322 0.02660 1.83293 A10 1.89776 0.00055 0.00517 0.02078 0.02587 1.92363 A11 1.91071 -0.00146 0.00275 -0.03069 -0.02785 1.88286 A12 1.98481 -0.00033 -0.00068 -0.01073 -0.01211 1.97270 A13 1.90836 0.00100 -0.00998 0.01853 0.00895 1.91731 A14 1.95653 -0.00061 -0.00898 -0.01050 -0.02058 1.93595 A15 1.80100 0.00105 0.01264 0.01602 0.03040 1.83139 A16 1.89686 0.00061 0.00617 0.01985 0.02593 1.92278 A17 1.90928 -0.00129 0.00155 -0.02882 -0.02720 1.88208 A18 1.98924 -0.00072 -0.00177 -0.01526 -0.01774 1.97151 A19 1.91298 -0.00035 -0.00337 0.00274 -0.00096 1.91202 A20 1.98381 -0.00018 0.00818 -0.00823 0.00042 1.98423 A21 1.81590 0.00149 0.00288 0.02301 0.02535 1.84125 A22 1.94029 0.00045 0.00126 0.00169 0.00280 1.94309 A23 1.99015 -0.00072 -0.00586 -0.00855 -0.01393 1.97622 A24 1.81743 -0.00067 -0.00282 -0.01058 -0.01352 1.80391 A25 1.90319 0.00033 0.00043 0.00673 0.00731 1.91050 A26 1.91106 -0.00002 -0.00013 -0.00121 -0.00116 1.90990 A27 1.92562 -0.00024 -0.00202 -0.00362 -0.00619 1.91943 A28 1.85928 -0.00029 -0.00205 -0.00327 -0.00541 1.85387 A29 1.92387 0.00048 0.00401 0.00161 0.00626 1.93014 A30 1.93941 -0.00025 -0.00021 -0.00004 -0.00059 1.93882 A31 1.92634 -0.00038 -0.00239 -0.00364 -0.00660 1.91974 A32 1.90269 0.00035 0.00054 0.00693 0.00764 1.91033 A33 1.91212 -0.00001 -0.00037 -0.00218 -0.00239 1.90973 A34 1.92227 0.00054 0.00287 0.00419 0.00772 1.92999 A35 1.94056 -0.00020 0.00043 -0.00189 -0.00181 1.93875 A36 1.85838 -0.00029 -0.00101 -0.00318 -0.00426 1.85412 A37 2.09626 -0.00204 0.01580 -0.01439 -0.01853 2.07773 A38 2.00191 -0.00003 0.00171 -0.00261 -0.00289 1.99902 A39 2.16381 0.00256 0.03235 0.03020 0.04263 2.20644 A40 2.00195 -0.00026 -0.00122 -0.00042 -0.00352 1.99843 A41 2.09551 -0.00180 0.01722 -0.01448 -0.01697 2.07854 A42 2.16480 0.00256 0.03312 0.02799 0.04141 2.20621 A43 1.99639 0.00108 0.02852 -0.00642 0.02127 2.01766 A44 1.89196 -0.00160 0.01251 -0.03664 -0.02394 1.86802 A45 1.88315 0.00087 -0.06244 0.05787 -0.00419 1.87896 A46 1.93584 -0.00196 0.00392 -0.03086 -0.02707 1.90878 A47 1.90376 0.00208 0.00981 0.00745 0.01795 1.92172 A48 1.84608 -0.00052 0.00600 0.01265 0.01581 1.86189 A49 1.89213 0.00081 -0.00356 0.01770 0.01116 1.90328 A50 1.89593 -0.00059 0.00585 0.01070 0.01399 1.90992 D1 -1.04048 0.00044 -0.01008 0.01460 0.00421 -1.03628 D2 3.13915 -0.00044 -0.00325 -0.01696 -0.02020 3.11895 D3 0.99198 -0.00029 -0.00663 -0.00390 -0.00974 0.98224 D4 3.03280 0.00001 -0.02078 0.01872 -0.00248 3.03032 D5 0.92925 -0.00087 -0.01395 -0.01284 -0.02688 0.90237 D6 -1.21792 -0.00072 -0.01733 0.00022 -0.01642 -1.23435 D7 0.98976 0.00012 -0.01394 0.01973 0.00498 0.99474 D8 -1.11379 -0.00076 -0.00711 -0.01183 -0.01943 -1.13321 D9 3.02223 -0.00061 -0.01049 0.00123 -0.00897 3.01326 D10 0.01271 -0.00017 0.00071 -0.00707 -0.00635 0.00637 D11 -2.17026 -0.00036 -0.00436 -0.00534 -0.00961 -2.17987 D12 2.14760 -0.00035 -0.00632 -0.00241 -0.00856 2.13904 D13 2.20145 0.00026 0.00880 -0.00905 -0.00021 2.20124 D14 0.01847 0.00007 0.00372 -0.00732 -0.00347 0.01500 D15 -1.94686 0.00009 0.00177 -0.00439 -0.00242 -1.94928 D16 -2.10409 -0.00061 0.00399 -0.01628 -0.01229 -2.11638 D17 1.99612 -0.00080 -0.00108 -0.01455 -0.01555 1.98057 D18 0.03079 -0.00078 -0.00304 -0.01163 -0.01450 0.01629 D19 -1.79988 -0.00063 -0.00371 -0.06371 -0.06713 -1.86701 D20 0.27751 -0.00039 -0.00429 -0.05760 -0.06193 0.21558 D21 2.36736 -0.00078 -0.00095 -0.06436 -0.06524 2.30212 D22 -3.12717 0.00024 0.01176 -0.00836 0.00405 -3.12312 D23 -1.09911 0.00007 0.00947 -0.00917 0.00103 -1.09808 D24 1.04070 -0.00041 0.00779 -0.01240 -0.00450 1.03620 D25 -0.98657 0.00029 -0.00091 -0.00020 -0.00121 -0.98778 D26 1.04149 0.00012 -0.00320 -0.00101 -0.00422 1.03726 D27 -3.10189 -0.00037 -0.00488 -0.00424 -0.00975 -3.11165 D28 1.19134 -0.00072 0.00340 -0.01997 -0.01779 1.17355 D29 -3.06379 -0.00090 0.00111 -0.02077 -0.02081 -3.08459 D30 -0.92398 -0.00138 -0.00057 -0.02400 -0.02634 -0.95032 D31 -1.06155 0.00054 0.00908 0.01043 0.01974 -1.04181 D32 1.87040 0.00333 0.15286 0.07870 0.22824 2.09864 D33 0.96537 0.00155 0.00100 0.02976 0.03190 0.99727 D34 -2.38586 0.00434 0.14479 0.09803 0.24040 -2.14547 D35 3.09180 0.00095 0.00919 0.02659 0.03682 3.12862 D36 -0.25943 0.00374 0.15297 0.09486 0.24531 -0.01412 D37 1.02130 0.00002 0.01107 -0.00508 0.00627 1.02757 D38 -3.05400 -0.00015 0.02008 -0.01248 0.00815 -3.04585 D39 -1.00600 -0.00117 0.01340 -0.03056 -0.01627 -1.02227 D40 3.12603 0.00106 0.00587 0.02570 0.03148 -3.12567 D41 -0.94926 0.00089 0.01488 0.01830 0.03336 -0.91591 D42 1.09873 -0.00013 0.00820 0.00022 0.00894 1.10768 D43 -1.00923 0.00053 0.00704 0.01174 0.01785 -0.99138 D44 1.19866 0.00037 0.01605 0.00434 0.01972 1.21838 D45 -3.03653 -0.00065 0.00937 -0.01374 -0.00469 -3.04122 D46 -1.03873 0.00038 -0.01177 0.01516 0.00325 -1.03548 D47 3.13098 -0.00028 -0.01417 0.00781 -0.00705 3.12393 D48 1.10370 -0.00013 -0.01306 0.00893 -0.00491 1.09880 D49 3.10369 0.00012 0.00169 0.00390 0.00625 3.10994 D50 0.99022 -0.00053 -0.00071 -0.00345 -0.00405 0.98617 D51 -1.03707 -0.00038 0.00039 -0.00233 -0.00190 -1.03897 D52 0.92178 0.00147 -0.00117 0.02873 0.02936 0.95114 D53 -1.19169 0.00081 -0.00357 0.02138 0.01906 -1.17263 D54 3.06422 0.00096 -0.00247 0.02249 0.02120 3.08542 D55 -1.86806 -0.00338 -0.15008 -0.08177 -0.22827 -2.09633 D56 1.06234 -0.00060 -0.00544 -0.01309 -0.01879 1.04355 D57 2.38524 -0.00450 -0.14569 -0.09861 -0.24159 2.14365 D58 -0.96754 -0.00172 -0.00105 -0.02992 -0.03211 -0.99965 D59 0.25797 -0.00382 -0.15360 -0.09235 -0.24328 0.01469 D60 -3.09481 -0.00104 -0.00896 -0.02367 -0.03380 -3.12861 D61 -0.32524 0.00037 0.01213 0.06880 0.08173 -0.24352 D62 1.75788 0.00052 0.00673 0.08255 0.08941 1.84729 D63 -2.40769 0.00021 0.00297 0.07265 0.07632 -2.33137 D64 0.00118 -0.00001 -0.00018 -0.00147 -0.00167 -0.00050 D65 2.10294 0.00053 0.00082 0.00752 0.00857 2.11151 D66 -2.12453 0.00039 0.00164 0.00507 0.00704 -2.11750 D67 -2.10179 -0.00058 -0.00201 -0.00856 -0.01083 -2.11261 D68 -0.00002 -0.00004 -0.00101 0.00043 -0.00058 -0.00060 D69 2.05569 -0.00018 -0.00019 -0.00202 -0.00212 2.05357 D70 2.12427 -0.00037 -0.00188 -0.00550 -0.00772 2.11656 D71 -2.05715 0.00017 -0.00088 0.00350 0.00253 -2.05462 D72 -0.00144 0.00003 -0.00005 0.00104 0.00099 -0.00044 D73 0.00239 -0.00004 0.00012 -0.00113 -0.00102 0.00136 D74 -2.92011 -0.00235 -0.14451 -0.06650 -0.21887 -3.13898 D75 2.92352 0.00222 0.14528 0.06424 0.21758 3.14110 D76 0.00102 -0.00009 0.00065 -0.00113 -0.00026 0.00076 D77 2.52369 -0.00121 -0.07772 -0.05623 -0.13475 2.38894 D78 -1.55399 -0.00234 -0.03152 -0.11222 -0.14247 -1.69645 D79 0.50785 -0.00120 -0.01458 -0.11214 -0.12637 0.38148 D80 -2.50740 0.00239 0.02298 0.11181 0.13529 -2.37211 D81 1.59757 -0.00083 0.02223 0.07764 0.09989 1.69746 D82 -0.48555 0.00070 0.00962 0.10312 0.11351 -0.37204 Item Value Threshold Converged? Maximum Force 0.007940 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.290219 0.001800 NO RMS Displacement 0.062633 0.001200 NO Predicted change in Energy=-5.540105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366093 3.801712 -0.193973 2 6 0 -1.230271 4.634362 1.114347 3 6 0 -3.368032 3.147389 1.238396 4 6 0 -2.644144 2.906487 -0.117403 5 1 0 -0.439941 3.238826 -0.416065 6 1 0 -2.443924 1.831390 -0.281000 7 6 0 -2.488069 5.526824 1.296562 8 1 0 -2.380782 6.131733 2.216962 9 1 0 -2.552704 6.246640 0.459685 10 6 0 -3.755272 4.644676 1.370484 11 1 0 -4.285616 4.805098 2.328505 12 1 0 -4.472230 4.910771 0.571988 13 1 0 -4.270534 2.510494 1.323653 14 1 0 -0.316638 5.260469 1.091784 15 6 0 -2.324368 2.841351 2.299171 16 1 0 -2.518573 2.057454 3.014023 17 6 0 -1.220070 3.608463 2.234599 18 1 0 -0.363516 3.553725 2.887766 19 6 0 -2.934715 4.501577 -1.812338 20 1 0 -2.922993 4.383512 -2.906403 21 1 0 -3.526776 5.342501 -1.432945 22 8 0 -3.442149 3.274955 -1.262097 23 8 0 -1.563336 4.619208 -1.369184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556745 0.000000 3 C 2.547073 2.607009 0.000000 4 C 1.562276 2.549862 1.555712 0.000000 5 H 1.106311 2.216824 3.364420 2.249035 0.000000 6 H 2.247546 3.358065 2.212328 1.105751 2.452563 7 C 2.540971 1.552979 2.537603 2.981580 3.516085 8 H 3.503027 2.186676 3.292197 3.990092 4.366762 9 H 2.795172 2.185601 3.297955 3.390873 3.778579 10 C 2.977632 2.537980 1.552182 2.543564 4.019900 11 H 3.986639 3.292181 2.185931 3.504514 4.977458 12 H 3.385970 3.298614 2.184690 2.798984 4.475601 13 H 3.522245 3.714542 1.107887 2.208755 4.269723 14 H 2.209638 1.107811 3.714513 3.524295 2.525046 15 C 2.838372 2.411585 1.519256 2.438510 3.328898 16 H 3.829084 3.450934 2.249975 3.246915 4.181131 17 C 2.440621 1.519058 2.412209 2.837723 2.787697 18 H 3.250195 2.250345 3.451470 3.827692 3.319684 19 C 2.359977 3.389431 3.365794 2.345538 3.125383 20 H 3.181148 4.369744 4.348036 3.168261 3.698329 21 H 2.928760 3.502012 3.461182 2.905831 3.871439 22 O 2.393402 3.519642 2.504842 1.443227 3.119348 23 O 1.445104 2.505811 3.496091 2.380864 2.018887 6 7 8 9 10 6 H 0.000000 7 C 4.018318 0.000000 8 H 4.973606 1.106600 0.000000 9 H 4.478268 1.105747 1.769403 0.000000 10 C 3.515909 1.545785 2.194786 2.200458 0.000000 11 H 4.363976 2.194759 2.323960 2.928057 1.106708 12 H 3.784733 2.200324 2.927601 2.341312 1.105637 13 H 2.524401 3.503735 4.181212 4.201925 2.196001 14 H 4.262449 2.197269 2.507153 2.524297 3.504437 15 C 2.773374 2.871200 3.291892 3.877092 2.482323 16 H 3.303612 3.871322 4.153798 4.906638 3.305202 17 C 3.314219 2.483514 2.777490 3.447639 2.871878 18 H 4.163606 3.307381 3.341476 4.235553 3.872509 19 C 3.117014 3.303919 4.381724 2.890201 3.290008 20 H 3.692638 4.377354 5.440509 3.865088 4.364935 21 H 3.850642 2.926276 3.906150 2.312646 2.897997 22 O 2.010693 3.539479 4.625098 3.547754 2.984069 23 O 3.119537 2.963967 3.976983 2.640482 3.508706 11 12 13 14 15 11 H 0.000000 12 H 1.769561 0.000000 13 H 2.505027 2.523294 0.000000 14 H 4.182060 4.202550 4.821765 0.000000 15 C 2.775546 3.446589 2.201969 3.367625 0.000000 16 H 3.337952 4.233407 2.476280 4.336223 1.078528 17 C 3.292161 3.877735 3.367594 2.202575 1.346145 18 H 4.154705 4.907742 4.335847 2.478048 2.167686 19 C 4.366192 2.866427 3.947565 3.982985 4.475867 20 H 5.425747 3.844130 4.818448 4.852591 5.462107 21 H 3.874680 2.258325 4.021477 4.084846 4.650831 22 O 3.993143 2.664737 2.820767 4.387692 3.757670 23 O 4.595461 3.509248 4.361991 2.832285 4.146900 16 17 18 19 20 16 H 0.000000 17 C 2.167774 0.000000 18 H 2.626603 1.078567 0.000000 19 C 5.425926 4.485015 5.440631 0.000000 20 H 6.373817 5.470882 6.388416 1.100479 0.000000 21 H 5.619923 4.666761 5.645748 1.096188 1.858842 22 O 4.540981 4.156411 5.174655 1.436961 2.049917 23 O 5.166001 3.758549 4.549334 1.445995 2.065735 21 22 23 21 H 0.000000 22 O 2.076318 0.000000 23 O 2.093398 2.312666 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 0.415980 -0.780067 -0.844563 2 6 0 -0.810926 -1.301001 -0.040334 3 6 0 -0.782228 1.305635 -0.006874 4 6 0 0.430155 0.782069 -0.829216 5 1 0 0.451599 -1.216443 -1.860550 6 1 0 0.458674 1.235998 -1.837095 7 6 0 -0.729120 -0.789587 1.423738 8 1 0 -1.592003 -1.176723 1.998299 9 1 0 0.174888 -1.203196 1.907859 10 6 0 -0.712563 0.755989 1.443059 11 1 0 -1.567591 1.146933 2.026919 12 1 0 0.199685 1.137797 1.937489 13 1 0 -0.803416 2.413255 0.005131 14 1 0 -0.854121 -2.407839 -0.057351 15 6 0 -2.002118 0.696802 -0.677194 16 1 0 -2.756265 1.350817 -1.085542 17 6 0 -2.016556 -0.649143 -0.695372 18 1 0 -2.784276 -1.275388 -1.121670 19 6 0 2.296570 -0.005940 0.352769 20 1 0 3.361655 -0.008441 0.075925 21 1 0 2.086793 0.006466 1.428625 22 8 0 1.704815 1.150537 -0.261431 23 8 0 1.681336 -1.162009 -0.260335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9806023 1.1751955 1.0773543 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 388.4956650366 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\exoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.008512 0.006665 0.003064 Ang= 1.29 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) = -0.113249724219 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 -0.003336149 0.000051790 -0.001124002 2 6 -0.001634202 0.000266888 -0.001581008 3 6 -0.000143012 0.001166879 -0.000649629 4 6 0.001010369 -0.000546459 0.001577937 5 1 0.000349416 0.000217919 -0.000092112 6 1 0.000146637 -0.001107813 0.000029729 7 6 0.000141431 -0.001274777 0.000563501 8 1 -0.000211774 -0.001146498 -0.001100944 9 1 0.000062563 -0.000998827 0.000234384 10 6 0.001202234 -0.000252760 0.000313666 11 1 0.001052693 -0.000236574 -0.001201317 12 1 0.000847422 -0.000266007 0.000253192 13 1 0.000611115 -0.000191586 -0.000708732 14 1 -0.000177478 -0.000726670 -0.000614101 15 6 0.003637249 0.003386259 -0.000684312 16 1 0.000214528 0.000775585 0.000161645 17 6 -0.004593183 -0.002168727 -0.000374069 18 1 -0.000804414 0.000139785 0.000193342 19 6 0.003212575 -0.000936231 0.000450600 20 1 0.001073285 0.000469877 0.000874226 21 1 0.000550165 0.001595484 0.000376212 22 8 0.000284642 0.000516607 0.002796996 23 8 -0.003496111 0.001265859 0.000304797 ------------------------------------------------------------------- Cartesian Forces: Max 0.004593183 RMS 0.001363527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004934438 RMS 0.000999861 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= -4.71D-03 DEPred=-5.54D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-01 DXNew= 2.4000D+00 2.3162D+00 Trust test= 8.50D-01 RLast= 7.72D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00486 0.00686 0.01349 0.01484 Eigenvalues --- 0.01827 0.02062 0.02820 0.03157 0.03617 Eigenvalues --- 0.04085 0.04433 0.04553 0.05009 0.05044 Eigenvalues --- 0.05211 0.05238 0.05461 0.06645 0.06898 Eigenvalues --- 0.07376 0.07778 0.07967 0.07970 0.08197 Eigenvalues --- 0.08560 0.08735 0.09428 0.09752 0.10101 Eigenvalues --- 0.10657 0.11884 0.12171 0.15998 0.16018 Eigenvalues --- 0.16404 0.18809 0.20826 0.24546 0.24907 Eigenvalues --- 0.25241 0.25768 0.25996 0.27138 0.27469 Eigenvalues --- 0.28522 0.29746 0.30031 0.30725 0.31220 Eigenvalues --- 0.31461 0.31487 0.31524 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31584 0.31616 0.31807 Eigenvalues --- 0.33970 0.45071 0.51884 RFO step: Lambda=-8.37013712D-04 EMin= 4.73349289D-03 Quartic linear search produced a step of 0.00215. Iteration 1 RMS(Cart)= 0.02032314 RMS(Int)= 0.00018831 Iteration 2 RMS(Cart)= 0.00025245 RMS(Int)= 0.00003760 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94182 -0.00298 0.00000 -0.01047 -0.01050 2.93132 R2 2.95227 -0.00249 -0.00004 -0.00671 -0.00670 2.94557 R3 2.09062 0.00020 0.00001 0.00117 0.00117 2.09180 R4 2.73085 -0.00166 0.00002 -0.00441 -0.00438 2.72647 R5 2.93471 -0.00310 0.00004 -0.00734 -0.00732 2.92739 R6 2.09346 -0.00054 0.00001 -0.00127 -0.00126 2.09220 R7 2.87060 -0.00056 0.00001 -0.00378 -0.00376 2.86685 R8 2.93987 -0.00264 0.00001 -0.00661 -0.00656 2.93331 R9 2.93320 -0.00257 0.00003 -0.00594 -0.00592 2.92728 R10 2.09360 -0.00044 0.00001 -0.00076 -0.00075 2.09286 R11 2.87098 -0.00089 0.00000 -0.00429 -0.00427 2.86671 R12 2.08957 0.00110 0.00000 0.00369 0.00368 2.09325 R13 2.72730 -0.00183 0.00001 -0.00182 -0.00181 2.72550 R14 2.09117 -0.00156 0.00000 -0.00469 -0.00468 2.08649 R15 2.08956 -0.00083 0.00001 -0.00216 -0.00215 2.08740 R16 2.92111 -0.00309 0.00004 -0.00558 -0.00558 2.91554 R17 2.09138 -0.00158 0.00000 -0.00473 -0.00473 2.08665 R18 2.08935 -0.00080 0.00001 -0.00211 -0.00210 2.08725 R19 2.03812 -0.00050 0.00000 -0.00178 -0.00178 2.03634 R20 2.54384 -0.00493 0.00002 -0.00984 -0.00979 2.53406 R21 2.03820 -0.00053 0.00000 -0.00194 -0.00195 2.03625 R22 2.07960 -0.00091 0.00003 -0.00077 -0.00074 2.07886 R23 2.07149 0.00106 -0.00002 0.00194 0.00192 2.07341 R24 2.71546 0.00176 -0.00003 0.00512 0.00507 2.72053 R25 2.73254 -0.00454 0.00007 -0.01205 -0.01201 2.72053 A1 1.91418 -0.00035 0.00001 -0.00013 -0.00010 1.91408 A2 1.94745 0.00059 0.00000 0.00314 0.00311 1.95056 A3 1.97446 -0.00182 0.00001 -0.01837 -0.01839 1.95608 A4 1.98574 -0.00034 0.00000 0.00561 0.00557 1.99131 A5 1.82592 0.00170 -0.00001 0.00942 0.00942 1.83533 A6 1.81196 0.00024 -0.00002 -0.00007 -0.00014 1.81182 A7 1.91274 -0.00042 0.00002 -0.00500 -0.00496 1.90778 A8 1.93599 -0.00041 -0.00005 -0.00782 -0.00787 1.92812 A9 1.83293 0.00086 0.00006 0.01285 0.01290 1.84583 A10 1.92363 0.00034 0.00006 0.00720 0.00723 1.93086 A11 1.88286 -0.00067 -0.00006 -0.00784 -0.00787 1.87499 A12 1.97270 0.00028 -0.00003 0.00045 0.00045 1.97315 A13 1.91731 -0.00079 0.00002 -0.00687 -0.00679 1.91052 A14 1.93595 -0.00007 -0.00004 -0.00705 -0.00712 1.92883 A15 1.83139 0.00061 0.00007 0.01284 0.01290 1.84429 A16 1.92278 0.00030 0.00006 0.00751 0.00754 1.93032 A17 1.88208 -0.00047 -0.00006 -0.00798 -0.00802 1.87406 A18 1.97151 0.00038 -0.00004 0.00126 0.00125 1.97276 A19 1.91202 0.00040 0.00000 0.00097 0.00086 1.91288 A20 1.98423 -0.00007 0.00000 0.00781 0.00775 1.99199 A21 1.84125 -0.00078 0.00005 -0.00716 -0.00721 1.83403 A22 1.94309 0.00031 0.00001 0.00755 0.00754 1.95063 A23 1.97622 -0.00103 -0.00003 -0.01981 -0.01990 1.95632 A24 1.80391 0.00110 -0.00003 0.00948 0.00952 1.81343 A25 1.91050 0.00012 0.00002 0.00130 0.00132 1.91182 A26 1.90990 -0.00031 0.00000 -0.00293 -0.00293 1.90697 A27 1.91943 0.00013 -0.00001 -0.00005 -0.00010 1.91933 A28 1.85387 0.00028 -0.00001 0.00380 0.00379 1.85766 A29 1.93014 -0.00025 0.00001 -0.00013 -0.00010 1.93003 A30 1.93882 0.00003 0.00000 -0.00188 -0.00188 1.93695 A31 1.91974 0.00016 -0.00001 0.00005 0.00001 1.91975 A32 1.91033 -0.00010 0.00002 0.00148 0.00151 1.91183 A33 1.90973 -0.00003 -0.00001 -0.00204 -0.00204 1.90769 A34 1.92999 -0.00007 0.00002 -0.00019 -0.00017 1.92982 A35 1.93875 -0.00021 0.00000 -0.00226 -0.00225 1.93650 A36 1.85412 0.00024 -0.00001 0.00306 0.00305 1.85716 A37 2.07773 0.00042 -0.00004 -0.00184 -0.00201 2.07571 A38 1.99902 -0.00004 -0.00001 -0.00005 -0.00010 1.99892 A39 2.20644 -0.00038 0.00009 0.00193 0.00189 2.20833 A40 1.99843 0.00053 -0.00001 0.00122 0.00117 1.99960 A41 2.07854 0.00008 -0.00004 -0.00266 -0.00282 2.07572 A42 2.20621 -0.00061 0.00009 0.00146 0.00142 2.20763 A43 2.01766 0.00023 0.00005 0.00384 0.00382 2.02148 A44 1.86802 0.00073 -0.00005 0.00296 0.00291 1.87093 A45 1.87896 -0.00127 -0.00001 -0.00994 -0.00995 1.86901 A46 1.90878 0.00090 -0.00006 0.00828 0.00823 1.91701 A47 1.92172 -0.00129 0.00004 -0.00696 -0.00693 1.91479 A48 1.86189 0.00079 0.00003 0.00182 0.00180 1.86368 A49 1.90328 -0.00080 0.00002 0.00427 0.00427 1.90755 A50 1.90992 -0.00088 0.00003 -0.00321 -0.00320 1.90672 D1 -1.03628 -0.00055 0.00001 -0.00263 -0.00264 -1.03892 D2 3.11895 -0.00043 -0.00004 -0.00318 -0.00327 3.11569 D3 0.98224 -0.00108 -0.00002 -0.00734 -0.00739 0.97485 D4 3.03032 -0.00027 -0.00001 -0.01222 -0.01222 3.01810 D5 0.90237 -0.00015 -0.00006 -0.01276 -0.01284 0.88952 D6 -1.23435 -0.00080 -0.00004 -0.01693 -0.01696 -1.25131 D7 0.99474 0.00022 0.00001 -0.00219 -0.00215 0.99259 D8 -1.13321 0.00034 -0.00004 -0.00273 -0.00278 -1.13599 D9 3.01326 -0.00030 -0.00002 -0.00690 -0.00690 3.00636 D10 0.00637 0.00027 -0.00001 -0.00216 -0.00217 0.00420 D11 -2.17987 -0.00040 -0.00002 -0.01872 -0.01875 -2.19862 D12 2.13904 -0.00121 -0.00002 -0.02958 -0.02959 2.10945 D13 2.20124 0.00051 0.00000 0.00617 0.00617 2.20740 D14 0.01500 -0.00016 -0.00001 -0.01039 -0.01042 0.00458 D15 -1.94928 -0.00097 -0.00001 -0.02125 -0.02125 -1.97053 D16 -2.11638 0.00162 -0.00003 0.01422 0.01423 -2.10215 D17 1.98057 0.00096 -0.00003 -0.00234 -0.00235 1.97821 D18 0.01629 0.00014 -0.00003 -0.01320 -0.01319 0.00311 D19 -1.86701 0.00036 -0.00014 0.00864 0.00854 -1.85847 D20 0.21558 0.00003 -0.00013 0.00457 0.00444 0.22002 D21 2.30212 0.00048 -0.00014 0.01488 0.01473 2.31685 D22 -3.12312 0.00032 0.00001 0.00553 0.00555 -3.11757 D23 -1.09808 0.00055 0.00000 0.00917 0.00919 -1.08889 D24 1.03620 0.00046 -0.00001 0.00489 0.00489 1.04109 D25 -0.98778 -0.00025 0.00000 -0.00284 -0.00286 -0.99064 D26 1.03726 -0.00002 -0.00001 0.00080 0.00078 1.03804 D27 -3.11165 -0.00010 -0.00002 -0.00349 -0.00352 -3.11517 D28 1.17355 -0.00013 -0.00004 -0.00289 -0.00293 1.17061 D29 -3.08459 0.00010 -0.00004 0.00076 0.00071 -3.08389 D30 -0.95032 0.00002 -0.00006 -0.00353 -0.00359 -0.95391 D31 -1.04181 0.00055 0.00004 0.00902 0.00911 -1.03270 D32 2.09864 0.00052 0.00049 0.03147 0.03197 2.13061 D33 0.99727 0.00018 0.00007 0.00603 0.00611 1.00338 D34 -2.14547 0.00015 0.00052 0.02847 0.02897 -2.11650 D35 3.12862 0.00032 0.00008 0.00991 0.00999 3.13861 D36 -0.01412 0.00029 0.00053 0.03235 0.03286 0.01873 D37 1.02757 -0.00017 0.00001 0.00432 0.00435 1.03192 D38 -3.04585 0.00026 0.00002 0.02072 0.02075 -3.02510 D39 -1.02227 0.00119 -0.00003 0.02500 0.02490 -0.99737 D40 -3.12567 -0.00038 0.00007 0.00446 0.00458 -3.12109 D41 -0.91591 0.00005 0.00007 0.02086 0.02098 -0.89493 D42 1.10768 0.00098 0.00002 0.02514 0.02513 1.13281 D43 -0.99138 0.00043 0.00004 0.01003 0.01010 -0.98128 D44 1.21838 0.00086 0.00004 0.02643 0.02650 1.24488 D45 -3.04122 0.00178 -0.00001 0.03071 0.03065 -3.01057 D46 -1.03548 -0.00007 0.00001 -0.00163 -0.00166 -1.03714 D47 3.12393 -0.00002 -0.00002 -0.00238 -0.00243 3.12150 D48 1.09880 -0.00025 -0.00001 -0.00574 -0.00579 1.09301 D49 3.10994 0.00035 0.00001 0.00681 0.00682 3.11676 D50 0.98617 0.00039 -0.00001 0.00605 0.00606 0.99222 D51 -1.03897 0.00017 0.00000 0.00269 0.00270 -1.03627 D52 0.95114 -0.00001 0.00006 0.00573 0.00581 0.95695 D53 -1.17263 0.00004 0.00004 0.00497 0.00504 -1.16759 D54 3.08542 -0.00018 0.00005 0.00161 0.00168 3.08710 D55 -2.09633 -0.00079 -0.00049 -0.03292 -0.03339 -2.12972 D56 1.04355 -0.00081 -0.00004 -0.01025 -0.01030 1.03325 D57 2.14365 0.00003 -0.00052 -0.02772 -0.02822 2.11543 D58 -0.99965 0.00002 -0.00007 -0.00505 -0.00513 -1.00478 D59 0.01469 -0.00026 -0.00052 -0.03243 -0.03292 -0.01822 D60 -3.12861 -0.00027 -0.00007 -0.00977 -0.00983 -3.13844 D61 -0.24352 0.00028 0.00018 0.01821 0.01829 -0.22523 D62 1.84729 -0.00032 0.00019 0.00352 0.00385 1.85113 D63 -2.33137 0.00020 0.00016 0.00822 0.00839 -2.32299 D64 -0.00050 0.00019 0.00000 -0.00121 -0.00122 -0.00172 D65 2.11151 0.00013 0.00002 0.00054 0.00056 2.11207 D66 -2.11750 0.00025 0.00002 0.00281 0.00282 -2.11468 D67 -2.11261 0.00012 -0.00002 -0.00272 -0.00274 -2.11536 D68 -0.00060 0.00006 0.00000 -0.00096 -0.00096 -0.00156 D69 2.05357 0.00018 0.00000 0.00130 0.00130 2.05487 D70 2.11656 -0.00009 -0.00002 -0.00618 -0.00620 2.11036 D71 -2.05462 -0.00016 0.00001 -0.00442 -0.00442 -2.05904 D72 -0.00044 -0.00003 0.00000 -0.00216 -0.00216 -0.00260 D73 0.00136 -0.00004 0.00000 -0.00076 -0.00075 0.00061 D74 -3.13898 -0.00001 -0.00047 -0.02513 -0.02563 3.11857 D75 3.14110 -0.00006 0.00047 0.02386 0.02439 -3.11769 D76 0.00076 -0.00002 0.00000 -0.00050 -0.00049 0.00026 D77 2.38894 -0.00062 -0.00029 -0.02365 -0.02398 2.36496 D78 -1.69645 0.00071 -0.00031 -0.01173 -0.01201 -1.70846 D79 0.38148 0.00011 -0.00027 -0.01451 -0.01479 0.36669 D80 -2.37211 -0.00044 0.00029 0.00792 0.00825 -2.36386 D81 1.69746 0.00101 0.00021 0.01468 0.01485 1.71230 D82 -0.37204 0.00018 0.00024 0.00750 0.00774 -0.36430 Item Value Threshold Converged? Maximum Force 0.004934 0.000450 NO RMS Force 0.001000 0.000300 NO Maximum Displacement 0.067436 0.001800 NO RMS Displacement 0.020325 0.001200 NO Predicted change in Energy=-4.260827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367650 3.790583 -0.198378 2 6 0 -1.230276 4.622360 1.103720 3 6 0 -3.360307 3.134712 1.237410 4 6 0 -2.641695 2.896195 -0.117640 5 1 0 -0.439022 3.234394 -0.429901 6 1 0 -2.451629 1.819906 -0.297854 7 6 0 -2.486683 5.511540 1.278452 8 1 0 -2.381828 6.123646 2.191368 9 1 0 -2.552376 6.219643 0.433211 10 6 0 -3.749651 4.629082 1.359195 11 1 0 -4.279311 4.796139 2.313564 12 1 0 -4.463610 4.886919 0.556849 13 1 0 -4.257312 2.490393 1.319703 14 1 0 -0.314265 5.243379 1.071701 15 6 0 -2.323514 2.848055 2.307069 16 1 0 -2.530576 2.089307 3.043696 17 6 0 -1.225471 3.614659 2.237747 18 1 0 -0.382395 3.588557 2.908290 19 6 0 -2.936969 4.525169 -1.786208 20 1 0 -2.925881 4.415052 -2.880713 21 1 0 -3.510285 5.375982 -1.397260 22 8 0 -3.453617 3.297392 -1.240125 23 8 0 -1.566424 4.626551 -1.357379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551189 0.000000 3 C 2.542112 2.601538 0.000000 4 C 1.558730 2.542335 1.552241 0.000000 5 H 1.106932 2.214617 3.365080 2.250256 0.000000 6 H 2.251327 3.363014 2.216178 1.107701 2.463493 7 C 2.528826 1.549107 2.532630 2.968692 3.506677 8 H 3.490363 2.182409 3.286516 3.976869 4.358134 9 H 2.775395 2.179184 3.288812 3.369973 3.758050 10 C 2.966992 2.532304 1.549052 2.532094 4.013263 11 H 3.974767 3.284895 2.182434 3.493183 4.971264 12 H 3.370057 3.289910 2.179603 2.781598 4.461145 13 H 3.513576 3.708758 1.107492 2.200193 4.265442 14 H 2.198486 1.107143 3.708411 3.512938 2.511254 15 C 2.842412 2.406528 1.516998 2.445970 3.345381 16 H 3.841586 3.445380 2.245884 3.264577 4.213277 17 C 2.446604 1.517070 2.405940 2.840726 2.807036 18 H 3.265414 2.245912 3.444673 3.839277 3.357403 19 C 2.350231 3.357668 3.354825 2.350503 3.121764 20 H 3.164327 4.335177 4.334389 3.165795 3.685770 21 H 2.922618 3.467173 3.462264 2.922536 3.867149 22 O 2.383219 3.491761 2.484623 1.442272 3.122213 23 O 1.442788 2.483953 3.489488 2.384805 2.017263 6 7 8 9 10 6 H 0.000000 7 C 4.014241 0.000000 8 H 4.972251 1.104122 0.000000 9 H 4.461198 1.104607 1.769016 0.000000 10 C 3.510291 1.542835 2.190245 2.195631 0.000000 11 H 4.360951 2.190153 2.318975 2.923080 1.104205 12 H 3.766318 2.195245 2.921466 2.333292 1.104525 13 H 2.515261 3.502023 4.180643 4.195233 2.198470 14 H 4.261945 2.198649 2.510646 2.523867 3.501698 15 C 2.803414 2.859866 3.278153 3.864108 2.470706 16 H 3.353322 3.850934 4.126073 4.886183 3.282399 17 C 3.339741 2.471652 2.763030 3.435545 2.858739 18 H 4.205854 3.283636 3.307323 4.213958 3.849779 19 C 3.125572 3.250820 4.322549 2.818683 3.250355 20 H 3.691999 4.323636 5.379711 3.791852 4.324491 21 H 3.869770 2.868025 3.835449 2.231586 2.865868 22 O 2.018618 3.490078 4.572919 3.485949 2.935558 23 O 3.127849 2.928769 3.936976 2.591574 3.485148 11 12 13 14 15 11 H 0.000000 12 H 1.768688 0.000000 13 H 2.510919 2.523458 0.000000 14 H 4.178976 4.196332 4.815399 0.000000 15 C 2.760474 3.435149 2.200543 3.361666 0.000000 16 H 3.304255 4.212797 2.472780 4.330008 1.077586 17 C 3.275299 3.863885 3.361375 2.200611 1.340965 18 H 4.122851 4.885829 4.329498 2.473082 2.162811 19 C 4.322435 2.819824 3.940851 3.944877 4.465866 20 H 5.381219 3.795273 4.808380 4.809183 5.452651 21 H 3.833775 2.228576 4.033182 4.040779 4.639062 22 O 3.944201 2.603036 2.801766 4.357401 3.749883 23 O 4.567750 3.482204 4.355551 2.801573 4.142996 16 17 18 19 20 16 H 0.000000 17 C 2.163227 0.000000 18 H 2.623121 1.077537 0.000000 19 C 5.424625 4.466595 5.425993 0.000000 20 H 6.376831 5.452582 6.376908 1.100086 0.000000 21 H 5.611074 4.640680 5.613941 1.097203 1.861598 22 O 4.545613 4.142570 5.169770 1.439642 2.054068 23 O 5.170750 3.750347 4.547008 1.439642 2.052657 21 22 23 21 H 0.000000 22 O 2.085292 0.000000 23 O 2.083707 2.311257 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 0.417491 -0.776204 -0.853573 2 6 0 -0.791576 -1.300649 -0.035464 3 6 0 -0.789905 1.300858 -0.022704 4 6 0 0.417225 0.782520 -0.849514 5 1 0 0.454733 -1.225447 -1.864559 6 1 0 0.449700 1.238034 -1.858699 7 6 0 -0.690617 -0.778634 1.419541 8 1 0 -1.536315 -1.169961 2.011777 9 1 0 0.228237 -1.176085 1.886334 10 6 0 -0.691120 0.764182 1.427048 11 1 0 -1.538131 1.148992 2.021828 12 1 0 0.226346 1.157166 1.900121 13 1 0 -0.816744 2.408015 -0.027361 14 1 0 -0.819424 -2.407321 -0.051800 15 6 0 -2.018601 0.674745 -0.654822 16 1 0 -2.798124 1.318350 -1.028063 17 6 0 -2.019095 -0.666201 -0.661701 18 1 0 -2.799358 -1.304734 -1.041901 19 6 0 2.279614 -0.000069 0.352120 20 1 0 3.343071 -0.001726 0.070616 21 1 0 2.070334 -0.002346 1.429177 22 8 0 1.679165 1.156489 -0.259766 23 8 0 1.677733 -1.154767 -0.261866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952569 1.1876546 1.0856191 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 389.4112490098 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\exoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003014 -0.004215 -0.003235 Ang= 0.70 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) = -0.113613951505 A.U. after 12 cycles NFock= 11 Conv=0.43D-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 0.000568674 -0.001441898 -0.000693633 2 6 0.000976436 0.000693116 0.000118489 3 6 -0.000940303 -0.001007176 0.000067618 4 6 0.000874336 -0.000635195 -0.000297130 5 1 0.000046262 -0.000158902 0.000001569 6 1 -0.000034238 0.000381447 0.000002722 7 6 -0.000059421 0.001097603 0.000529578 8 1 -0.000066950 -0.000098341 -0.000088353 9 1 -0.000040331 0.000208250 -0.000094425 10 6 -0.000969657 0.000511978 0.000337469 11 1 0.000127379 -0.000020797 -0.000107881 12 1 -0.000194732 0.000057765 -0.000125667 13 1 -0.000030223 -0.000040914 -0.000153516 14 1 0.000185337 0.000150770 -0.000030265 15 6 -0.000889198 -0.000493414 0.000705271 16 1 0.000456087 -0.000334988 0.000290632 17 6 0.000853906 0.000747796 0.000652535 18 1 0.000234637 -0.000482088 0.000317450 19 6 0.001185960 -0.001498871 -0.001176397 20 1 -0.000302999 0.000201298 0.000328570 21 1 -0.000478567 0.000444819 0.000115251 22 8 -0.000798025 0.000962326 -0.000517348 23 8 -0.000704371 0.000755415 -0.000182541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498871 RMS 0.000582374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001729285 RMS 0.000334797 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= -3.64D-04 DEPred=-4.26D-04 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 3.8953D+00 4.2320D-01 Trust test= 8.55D-01 RLast= 1.41D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00453 0.00487 0.00686 0.01426 0.01478 Eigenvalues --- 0.01830 0.02084 0.02796 0.03170 0.03633 Eigenvalues --- 0.04055 0.04450 0.04564 0.05036 0.05065 Eigenvalues --- 0.05179 0.05226 0.05482 0.06604 0.06851 Eigenvalues --- 0.07355 0.07782 0.07957 0.07962 0.08279 Eigenvalues --- 0.08542 0.08683 0.09371 0.09616 0.10151 Eigenvalues --- 0.10675 0.11867 0.12248 0.15951 0.15987 Eigenvalues --- 0.16309 0.18769 0.20828 0.24577 0.24892 Eigenvalues --- 0.25351 0.25709 0.25970 0.27345 0.27480 Eigenvalues --- 0.28792 0.29764 0.30346 0.30680 0.31305 Eigenvalues --- 0.31458 0.31494 0.31535 0.31540 0.31582 Eigenvalues --- 0.31582 0.31582 0.31591 0.31627 0.31807 Eigenvalues --- 0.36579 0.45641 0.54291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.27928734D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87865 0.12135 Iteration 1 RMS(Cart)= 0.00920216 RMS(Int)= 0.00008305 Iteration 2 RMS(Cart)= 0.00009704 RMS(Int)= 0.00002598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93132 0.00173 0.00127 0.00240 0.00367 2.93499 R2 2.94557 0.00031 0.00081 -0.00163 -0.00083 2.94474 R3 2.09180 0.00012 -0.00014 0.00029 0.00015 2.09195 R4 2.72647 0.00087 0.00053 -0.00055 -0.00002 2.72646 R5 2.92739 0.00120 0.00089 0.00184 0.00272 2.93011 R6 2.09220 0.00024 0.00015 0.00035 0.00050 2.09270 R7 2.86685 0.00100 0.00046 0.00259 0.00306 2.86991 R8 2.93331 0.00122 0.00080 0.00110 0.00189 2.93520 R9 2.92728 0.00114 0.00072 0.00173 0.00244 2.92973 R10 2.09286 0.00004 0.00009 -0.00016 -0.00007 2.09279 R11 2.86671 0.00110 0.00052 0.00324 0.00377 2.87048 R12 2.09325 -0.00038 -0.00045 -0.00050 -0.00095 2.09230 R13 2.72550 0.00106 0.00022 0.00024 0.00045 2.72595 R14 2.08649 -0.00013 0.00057 -0.00138 -0.00081 2.08568 R15 2.08740 0.00021 0.00026 0.00008 0.00034 2.08774 R16 2.91554 0.00099 0.00068 0.00163 0.00231 2.91785 R17 2.08665 -0.00016 0.00057 -0.00147 -0.00089 2.08575 R18 2.08725 0.00023 0.00025 0.00012 0.00037 2.08762 R19 2.03634 0.00035 0.00022 0.00086 0.00107 2.03742 R20 2.53406 0.00120 0.00119 0.00022 0.00143 2.53548 R21 2.03625 0.00039 0.00024 0.00096 0.00120 2.03745 R22 2.07886 -0.00035 0.00009 -0.00209 -0.00200 2.07686 R23 2.07341 0.00064 -0.00023 0.00255 0.00232 2.07574 R24 2.72053 -0.00034 -0.00061 -0.00149 -0.00211 2.71842 R25 2.72053 -0.00005 0.00146 -0.00405 -0.00259 2.71794 A1 1.91408 0.00002 0.00001 0.00026 0.00027 1.91436 A2 1.95056 -0.00005 -0.00038 0.00084 0.00046 1.95102 A3 1.95608 0.00016 0.00223 -0.00427 -0.00200 1.95408 A4 1.99131 0.00008 -0.00068 0.00048 -0.00018 1.99113 A5 1.83533 -0.00027 -0.00114 0.00222 0.00103 1.83636 A6 1.81182 0.00007 0.00002 0.00029 0.00033 1.81214 A7 1.90778 0.00005 0.00060 -0.00036 0.00024 1.90802 A8 1.92812 0.00006 0.00095 -0.00095 0.00000 1.92813 A9 1.84583 -0.00004 -0.00156 0.00143 -0.00013 1.84569 A10 1.93086 0.00000 -0.00088 0.00126 0.00039 1.93125 A11 1.87499 -0.00008 0.00095 -0.00239 -0.00144 1.87355 A12 1.97315 0.00000 -0.00005 0.00093 0.00088 1.97403 A13 1.91052 0.00006 0.00082 -0.00258 -0.00175 1.90877 A14 1.92883 -0.00006 0.00086 -0.00191 -0.00104 1.92779 A15 1.84429 0.00002 -0.00157 0.00233 0.00076 1.84505 A16 1.93032 0.00003 -0.00091 0.00159 0.00067 1.93099 A17 1.87406 -0.00011 0.00097 -0.00166 -0.00069 1.87337 A18 1.97276 0.00005 -0.00015 0.00210 0.00195 1.97471 A19 1.91288 0.00017 -0.00010 0.00151 0.00142 1.91430 A20 1.99199 -0.00001 -0.00094 0.00038 -0.00054 1.99144 A21 1.83403 -0.00011 0.00088 0.00006 0.00090 1.83493 A22 1.95063 -0.00014 -0.00091 0.00069 -0.00024 1.95039 A23 1.95632 0.00011 0.00241 -0.00404 -0.00159 1.95474 A24 1.81343 -0.00001 -0.00116 0.00108 -0.00008 1.81335 A25 1.91182 0.00001 -0.00016 0.00002 -0.00014 1.91168 A26 1.90697 0.00006 0.00036 0.00009 0.00044 1.90742 A27 1.91933 -0.00002 0.00001 0.00038 0.00040 1.91973 A28 1.85766 -0.00002 -0.00046 0.00070 0.00024 1.85790 A29 1.93003 0.00007 0.00001 -0.00086 -0.00084 1.92919 A30 1.93695 -0.00010 0.00023 -0.00032 -0.00010 1.93685 A31 1.91975 0.00003 0.00000 0.00019 0.00020 1.91995 A32 1.91183 -0.00002 -0.00018 -0.00038 -0.00056 1.91127 A33 1.90769 0.00001 0.00025 0.00014 0.00038 1.90807 A34 1.92982 0.00003 0.00002 -0.00085 -0.00082 1.92900 A35 1.93650 -0.00005 0.00027 0.00010 0.00037 1.93686 A36 1.85716 0.00000 -0.00037 0.00081 0.00044 1.85760 A37 2.07571 0.00049 0.00024 0.00316 0.00340 2.07912 A38 1.99892 -0.00002 0.00001 0.00047 0.00049 1.99941 A39 2.20833 -0.00046 -0.00023 -0.00354 -0.00377 2.20456 A40 1.99960 -0.00007 -0.00014 0.00021 0.00007 1.99967 A41 2.07572 0.00046 0.00034 0.00293 0.00327 2.07899 A42 2.20763 -0.00039 -0.00017 -0.00301 -0.00319 2.20445 A43 2.02148 -0.00022 -0.00046 -0.00231 -0.00277 2.01871 A44 1.87093 0.00009 -0.00035 0.00132 0.00100 1.87192 A45 1.86901 0.00035 0.00121 0.00118 0.00241 1.87142 A46 1.91701 -0.00025 -0.00100 -0.00122 -0.00219 1.91482 A47 1.91479 -0.00001 0.00084 -0.00352 -0.00265 1.91213 A48 1.86368 0.00007 -0.00022 0.00537 0.00501 1.86870 A49 1.90755 0.00016 -0.00052 0.00365 0.00295 1.91050 A50 1.90672 0.00028 0.00039 0.00258 0.00280 1.90952 D1 -1.03892 0.00017 0.00032 0.00300 0.00333 -1.03559 D2 3.11569 0.00009 0.00040 0.00228 0.00269 3.11838 D3 0.97485 0.00008 0.00090 0.00080 0.00170 0.97656 D4 3.01810 0.00009 0.00148 0.00152 0.00301 3.02111 D5 0.88952 0.00001 0.00156 0.00080 0.00236 0.89189 D6 -1.25131 0.00000 0.00206 -0.00068 0.00138 -1.24993 D7 0.99259 -0.00006 0.00026 0.00335 0.00358 0.99617 D8 -1.13599 -0.00014 0.00034 0.00263 0.00294 -1.13305 D9 3.00636 -0.00015 0.00084 0.00115 0.00195 3.00831 D10 0.00420 -0.00007 0.00026 -0.00388 -0.00362 0.00058 D11 -2.19862 -0.00001 0.00228 -0.00632 -0.00404 -2.20267 D12 2.10945 0.00008 0.00359 -0.00784 -0.00423 2.10522 D13 2.20740 -0.00007 -0.00075 -0.00216 -0.00291 2.20449 D14 0.00458 -0.00001 0.00126 -0.00461 -0.00334 0.00124 D15 -1.97053 0.00008 0.00258 -0.00612 -0.00353 -1.97406 D16 -2.10215 -0.00011 -0.00173 -0.00024 -0.00198 -2.10413 D17 1.97821 -0.00005 0.00029 -0.00269 -0.00241 1.97580 D18 0.00311 0.00004 0.00160 -0.00420 -0.00260 0.00050 D19 -1.85847 -0.00017 -0.00104 -0.01557 -0.01661 -1.87508 D20 0.22002 -0.00023 -0.00054 -0.01618 -0.01672 0.20330 D21 2.31685 -0.00023 -0.00179 -0.01452 -0.01631 2.30054 D22 -3.11757 -0.00013 -0.00067 -0.00209 -0.00276 -3.12033 D23 -1.08889 -0.00012 -0.00112 -0.00118 -0.00230 -1.09119 D24 1.04109 -0.00022 -0.00059 -0.00127 -0.00188 1.03921 D25 -0.99064 -0.00002 0.00035 -0.00270 -0.00235 -0.99299 D26 1.03804 -0.00001 -0.00009 -0.00179 -0.00189 1.03615 D27 -3.11517 -0.00011 0.00043 -0.00189 -0.00147 -3.11663 D28 1.17061 -0.00007 0.00036 -0.00233 -0.00197 1.16864 D29 -3.08389 -0.00006 -0.00009 -0.00143 -0.00151 -3.08540 D30 -0.95391 -0.00016 0.00044 -0.00152 -0.00109 -0.95500 D31 -1.03270 0.00011 -0.00111 0.00290 0.00179 -1.03091 D32 2.13061 -0.00006 -0.00388 -0.00300 -0.00689 2.12372 D33 1.00338 0.00011 -0.00074 0.00206 0.00132 1.00470 D34 -2.11650 -0.00005 -0.00352 -0.00384 -0.00736 -2.12386 D35 3.13861 0.00006 -0.00121 0.00258 0.00136 3.13997 D36 0.01873 -0.00011 -0.00399 -0.00333 -0.00732 0.01141 D37 1.03192 -0.00003 -0.00053 0.00304 0.00250 1.03442 D38 -3.02510 -0.00002 -0.00252 0.00523 0.00271 -3.02239 D39 -0.99737 -0.00006 -0.00302 0.00443 0.00145 -0.99592 D40 -3.12109 0.00002 -0.00056 0.00207 0.00150 -3.11959 D41 -0.89493 0.00002 -0.00255 0.00427 0.00172 -0.89321 D42 1.13281 -0.00001 -0.00305 0.00346 0.00045 1.13326 D43 -0.98128 0.00006 -0.00123 0.00498 0.00374 -0.97754 D44 1.24488 0.00007 -0.00322 0.00717 0.00396 1.24884 D45 -3.01057 0.00003 -0.00372 0.00637 0.00269 -3.00788 D46 -1.03714 0.00009 0.00020 -0.00060 -0.00038 -1.03752 D47 3.12150 0.00004 0.00029 0.00058 0.00088 3.12239 D48 1.09301 0.00005 0.00070 -0.00026 0.00045 1.09346 D49 3.11676 0.00010 -0.00083 0.00247 0.00165 3.11841 D50 0.99222 0.00006 -0.00073 0.00365 0.00291 0.99514 D51 -1.03627 0.00006 -0.00033 0.00281 0.00248 -1.03379 D52 0.95695 0.00009 -0.00070 -0.00003 -0.00074 0.95621 D53 -1.16759 0.00004 -0.00061 0.00114 0.00053 -1.16707 D54 3.08710 0.00005 -0.00020 0.00030 0.00010 3.08719 D55 -2.12972 0.00011 0.00405 0.00205 0.00611 -2.12361 D56 1.03325 -0.00005 0.00125 -0.00235 -0.00110 1.03215 D57 2.11543 0.00007 0.00342 0.00465 0.00808 2.12351 D58 -1.00478 -0.00008 0.00062 0.00025 0.00087 -1.00391 D59 -0.01822 0.00007 0.00399 0.00246 0.00646 -0.01176 D60 -3.13844 -0.00008 0.00119 -0.00193 -0.00074 -3.13918 D61 -0.22523 0.00016 -0.00222 0.02327 0.02106 -0.20417 D62 1.85113 0.00035 -0.00047 0.02297 0.02248 1.87361 D63 -2.32299 0.00023 -0.00102 0.02232 0.02131 -2.30168 D64 -0.00172 0.00001 0.00015 0.00058 0.00073 -0.00099 D65 2.11207 0.00002 -0.00007 -0.00032 -0.00038 2.11169 D66 -2.11468 0.00001 -0.00034 0.00022 -0.00012 -2.11480 D67 -2.11536 -0.00004 0.00033 0.00087 0.00120 -2.11416 D68 -0.00156 -0.00002 0.00012 -0.00003 0.00009 -0.00148 D69 2.05487 -0.00003 -0.00016 0.00050 0.00034 2.05522 D70 2.11036 0.00001 0.00075 0.00074 0.00149 2.11185 D71 -2.05904 0.00002 0.00054 -0.00016 0.00038 -2.05866 D72 -0.00260 0.00001 0.00026 0.00038 0.00064 -0.00196 D73 0.00061 0.00000 0.00009 -0.00147 -0.00138 -0.00077 D74 3.11857 0.00019 0.00311 0.00505 0.00813 3.12670 D75 -3.11769 -0.00019 -0.00296 -0.00636 -0.00930 -3.12699 D76 0.00026 0.00001 0.00006 0.00015 0.00021 0.00047 D77 2.36496 0.00019 0.00291 -0.02887 -0.02598 2.33898 D78 -1.70846 -0.00018 0.00146 -0.03164 -0.03017 -1.73864 D79 0.36669 -0.00029 0.00179 -0.03341 -0.03164 0.33506 D80 -2.36386 -0.00002 -0.00100 0.02611 0.02512 -2.33874 D81 1.71230 0.00002 -0.00180 0.03047 0.02865 1.74096 D82 -0.36430 0.00028 -0.00094 0.03074 0.02982 -0.33448 Item Value Threshold Converged? Maximum Force 0.001729 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.070139 0.001800 NO RMS Displacement 0.009200 0.001200 NO Predicted change in Energy=-4.819132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370550 3.792908 -0.198373 2 6 0 -1.230306 4.624734 1.105703 3 6 0 -3.362069 3.134413 1.240856 4 6 0 -2.645676 2.900856 -0.117375 5 1 0 -0.443177 3.235220 -0.431688 6 1 0 -2.457700 1.825547 -0.302492 7 6 0 -2.488156 5.513458 1.285101 8 1 0 -2.382355 6.122380 2.199517 9 1 0 -2.556035 6.224223 0.442037 10 6 0 -3.751736 4.629758 1.366053 11 1 0 -4.278620 4.794573 2.321801 12 1 0 -4.467673 4.889218 0.565723 13 1 0 -4.258642 2.489342 1.321459 14 1 0 -0.314443 5.246357 1.072014 15 6 0 -2.321631 2.846783 2.309541 16 1 0 -2.520418 2.082088 3.043123 17 6 0 -1.223791 3.614983 2.240065 18 1 0 -0.377612 3.581023 2.907358 19 6 0 -2.931939 4.520528 -1.798972 20 1 0 -2.909362 4.390382 -2.890031 21 1 0 -3.509011 5.381115 -1.434376 22 8 0 -3.461394 3.307481 -1.235453 23 8 0 -1.568451 4.632246 -1.355073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553132 0.000000 3 C 2.543844 2.604562 0.000000 4 C 1.558288 2.543806 1.553241 0.000000 5 H 1.107011 2.216731 3.365635 2.249799 0.000000 6 H 2.250165 3.365258 2.216514 1.107200 2.462147 7 C 2.531804 1.550549 2.534865 2.969418 3.509940 8 H 3.492860 2.183252 3.287374 3.976877 4.361118 9 H 2.779711 2.180912 3.291615 3.371312 3.763204 10 C 2.969476 2.534841 1.550346 2.532395 4.015367 11 H 3.976365 3.286329 2.182805 3.493171 4.972314 12 H 3.373115 3.292731 2.181171 2.782064 4.463979 13 H 3.514292 3.711775 1.107454 2.200283 4.264696 14 H 2.200399 1.107408 3.711716 3.514351 2.514431 15 C 2.844176 2.408594 1.518990 2.449051 3.345715 16 H 3.841405 3.447177 2.250318 3.267234 4.209389 17 C 2.449321 1.518689 2.408652 2.844162 2.809242 18 H 3.267474 2.249973 3.447271 3.841321 3.357545 19 C 2.351443 3.368019 3.368513 2.352245 3.116957 20 H 3.157521 4.340512 4.341270 3.158455 3.668776 21 H 2.936515 3.495227 3.496588 2.937946 3.874221 22 O 2.383863 3.491980 2.484335 1.442511 3.124243 23 O 1.442778 2.483912 3.492766 2.385376 2.017564 6 7 8 9 10 6 H 0.000000 7 C 4.015229 0.000000 8 H 4.972776 1.103693 0.000000 9 H 4.462324 1.104785 1.768976 0.000000 10 C 3.510295 1.544058 2.190386 2.196776 0.000000 11 H 4.360938 2.190275 2.318156 2.923134 1.103733 12 H 3.765616 2.196740 2.922075 2.334929 1.104723 13 H 2.514206 3.504458 4.182154 4.197808 2.200074 14 H 4.264358 2.200404 2.512954 2.525436 3.504516 15 C 2.807874 2.861532 3.278007 3.866473 2.472725 16 H 3.356023 3.855643 4.129733 4.891237 3.289275 17 C 3.345027 2.472809 2.762418 3.437428 2.860799 18 H 4.208515 3.289440 3.313386 4.220170 3.854890 19 C 3.118858 3.270223 4.342337 2.840070 3.271296 20 H 3.671203 4.344012 5.401949 3.819749 4.345243 21 H 3.876658 2.907785 3.876081 2.267138 2.909614 22 O 2.018402 3.488082 4.570230 3.484398 2.932669 23 O 3.126699 2.931367 3.939296 2.596019 3.488734 11 12 13 14 15 11 H 0.000000 12 H 1.768759 0.000000 13 H 2.513001 2.524725 0.000000 14 H 4.181001 4.199189 4.818719 0.000000 15 C 2.761130 3.437723 2.203652 3.364258 0.000000 16 H 3.311971 4.220106 2.480203 4.331765 1.078154 17 C 3.275682 3.866506 3.364703 2.202870 1.341720 18 H 4.127158 4.891137 4.332347 2.479075 2.162337 19 C 4.343895 2.843623 3.952588 3.952299 4.478145 20 H 5.403834 3.823533 4.813643 4.812908 5.455609 21 H 3.878813 2.271869 4.064348 4.062685 4.674358 22 O 3.941238 2.599754 2.800492 4.357401 3.752104 23 O 4.570642 3.487259 4.358094 2.800075 4.145426 16 17 18 19 20 16 H 0.000000 17 C 2.162386 0.000000 18 H 2.618559 1.078170 0.000000 19 C 5.437024 4.477901 5.436616 0.000000 20 H 6.378230 5.455298 6.377659 1.099025 0.000000 21 H 5.648796 4.673646 5.647711 1.098432 1.860124 22 O 4.548982 4.144955 5.171791 1.438527 2.053057 23 O 5.172395 3.752150 4.548789 1.438272 2.052470 21 22 23 21 H 0.000000 22 O 2.083698 0.000000 23 O 2.081554 2.313556 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 0.419348 -0.778089 -0.849414 2 6 0 -0.791697 -1.302346 -0.030425 3 6 0 -0.792808 1.302215 -0.028345 4 6 0 0.418463 0.780199 -0.848637 5 1 0 0.458460 -1.229296 -1.859541 6 1 0 0.455812 1.232850 -1.858391 7 6 0 -0.695260 -0.773166 1.423834 8 1 0 -1.542650 -1.161568 2.014775 9 1 0 0.222305 -1.168038 1.895747 10 6 0 -0.696783 0.770891 1.424943 11 1 0 -1.545902 1.156585 2.015251 12 1 0 0.219016 1.166886 1.899194 13 1 0 -0.818677 2.409322 -0.038275 14 1 0 -0.817267 -2.409395 -0.042332 15 6 0 -2.020928 0.670660 -0.660953 16 1 0 -2.799626 1.308959 -1.046466 17 6 0 -2.020402 -0.671060 -0.661437 18 1 0 -2.798495 -1.309599 -1.047816 19 6 0 2.291930 0.000316 0.340883 20 1 0 3.348154 0.000384 0.037161 21 1 0 2.108351 -0.001816 1.423864 22 8 0 1.677080 1.157216 -0.253172 23 8 0 1.677837 -1.156340 -0.253813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9945380 1.1845015 1.0822287 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 389.1761663885 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\exoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001730 0.000311 -0.000253 Ang= 0.20 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) = -0.113662609179 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.000370398 -0.000801822 0.000304478 2 6 0.000096064 0.000033174 0.000472550 3 6 0.000109424 -0.000191047 0.000459684 4 6 0.000785895 -0.000294483 0.000235849 5 1 0.000023236 -0.000084131 0.000159739 6 1 0.000036276 0.000094799 0.000071232 7 6 0.000025678 0.000111944 0.000018543 8 1 0.000001643 -0.000039993 0.000012520 9 1 -0.000020261 -0.000058872 -0.000035858 10 6 -0.000125218 0.000112017 0.000066914 11 1 0.000025643 0.000001643 0.000019910 12 1 0.000072985 -0.000032841 -0.000083175 13 1 0.000161047 0.000059526 0.000043264 14 1 -0.000104974 -0.000073583 0.000005184 15 6 -0.000648124 -0.000057974 -0.000481366 16 1 0.000033511 0.000071017 0.000021287 17 6 0.000269342 0.000337858 -0.000503431 18 1 -0.000080956 -0.000002762 0.000052700 19 6 0.000163149 -0.000198390 -0.000346069 20 1 -0.000186153 0.000109628 -0.000289243 21 1 -0.000277359 0.000097128 0.000068816 22 8 -0.000847779 0.000252602 -0.000244543 23 8 0.000116531 0.000554562 -0.000028985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847779 RMS 0.000268457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816156 RMS 0.000136824 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 6 7 8 DE= -4.87D-05 DEPred=-4.82D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 3.8953D+00 2.7036D-01 Trust test= 1.01D+00 RLast= 9.01D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00418 0.00479 0.00683 0.01443 0.01479 Eigenvalues --- 0.01822 0.02119 0.02765 0.03171 0.03628 Eigenvalues --- 0.04051 0.04437 0.04563 0.05028 0.05085 Eigenvalues --- 0.05167 0.05215 0.05423 0.06090 0.06759 Eigenvalues --- 0.07316 0.07785 0.07960 0.07963 0.08298 Eigenvalues --- 0.08471 0.08803 0.09376 0.09650 0.10192 Eigenvalues --- 0.10704 0.12018 0.12244 0.15814 0.15993 Eigenvalues --- 0.16370 0.18838 0.20768 0.24633 0.24885 Eigenvalues --- 0.25353 0.25826 0.26418 0.27269 0.27452 Eigenvalues --- 0.28916 0.29774 0.30600 0.30885 0.31452 Eigenvalues --- 0.31473 0.31492 0.31538 0.31581 0.31582 Eigenvalues --- 0.31582 0.31584 0.31617 0.31740 0.33543 Eigenvalues --- 0.37568 0.45619 0.53403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.02080542D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04071 -0.03564 -0.00507 Iteration 1 RMS(Cart)= 0.00149253 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93499 0.00012 0.00010 0.00067 0.00077 2.93576 R2 2.94474 -0.00013 -0.00007 -0.00074 -0.00081 2.94393 R3 2.09195 0.00003 0.00001 0.00011 0.00012 2.09207 R4 2.72646 0.00065 -0.00002 0.00217 0.00215 2.72860 R5 2.93011 0.00001 0.00007 0.00038 0.00045 2.93056 R6 2.09270 -0.00013 0.00001 -0.00033 -0.00031 2.09239 R7 2.86991 -0.00048 0.00011 -0.00143 -0.00132 2.86859 R8 2.93520 0.00011 0.00004 0.00035 0.00039 2.93559 R9 2.92973 0.00007 0.00007 0.00052 0.00059 2.93032 R10 2.09279 -0.00016 -0.00001 -0.00051 -0.00052 2.09226 R11 2.87048 -0.00061 0.00013 -0.00198 -0.00185 2.86863 R12 2.09230 -0.00010 -0.00002 -0.00044 -0.00046 2.09185 R13 2.72595 0.00082 0.00001 0.00233 0.00234 2.72829 R14 2.08568 -0.00001 -0.00006 -0.00022 -0.00028 2.08540 R15 2.08774 -0.00001 0.00000 0.00003 0.00003 2.08777 R16 2.91785 -0.00001 0.00007 0.00034 0.00041 2.91825 R17 2.08575 0.00001 -0.00006 -0.00019 -0.00025 2.08551 R18 2.08762 0.00001 0.00000 0.00006 0.00007 2.08769 R19 2.03742 -0.00004 0.00003 0.00013 0.00016 2.03758 R20 2.53548 0.00026 0.00001 0.00041 0.00042 2.53590 R21 2.03745 -0.00003 0.00004 0.00018 0.00022 2.03766 R22 2.07686 0.00027 -0.00009 0.00043 0.00035 2.07720 R23 2.07574 0.00024 0.00010 0.00122 0.00132 2.07706 R24 2.71842 0.00020 -0.00006 -0.00022 -0.00029 2.71814 R25 2.71794 0.00057 -0.00017 0.00109 0.00093 2.71887 A1 1.91436 0.00003 0.00001 0.00003 0.00003 1.91439 A2 1.95102 0.00000 0.00003 0.00026 0.00030 1.95132 A3 1.95408 -0.00015 -0.00017 -0.00285 -0.00302 1.95106 A4 1.99113 -0.00001 0.00002 0.00044 0.00046 1.99159 A5 1.83636 -0.00005 0.00009 -0.00048 -0.00040 1.83596 A6 1.81214 0.00017 0.00001 0.00251 0.00252 1.81467 A7 1.90802 0.00000 -0.00002 -0.00031 -0.00032 1.90770 A8 1.92813 0.00002 -0.00004 -0.00007 -0.00011 1.92801 A9 1.84569 -0.00007 0.00006 -0.00020 -0.00014 1.84556 A10 1.93125 -0.00002 0.00005 0.00035 0.00040 1.93165 A11 1.87355 0.00002 -0.00010 -0.00012 -0.00022 1.87333 A12 1.97403 0.00005 0.00004 0.00031 0.00035 1.97438 A13 1.90877 -0.00001 -0.00011 -0.00101 -0.00112 1.90765 A14 1.92779 0.00001 -0.00008 -0.00002 -0.00010 1.92769 A15 1.84505 -0.00002 0.00010 0.00052 0.00061 1.84566 A16 1.93099 0.00001 0.00007 0.00067 0.00074 1.93173 A17 1.87337 0.00001 -0.00007 -0.00006 -0.00013 1.87325 A18 1.97471 -0.00001 0.00009 -0.00015 -0.00007 1.97465 A19 1.91430 -0.00002 0.00006 0.00037 0.00044 1.91474 A20 1.99144 -0.00004 0.00002 -0.00003 -0.00001 1.99143 A21 1.83493 0.00015 0.00000 0.00125 0.00124 1.83617 A22 1.95039 0.00004 0.00003 0.00040 0.00043 1.95082 A23 1.95474 -0.00019 -0.00017 -0.00316 -0.00333 1.95141 A24 1.81335 0.00006 0.00005 0.00106 0.00111 1.81446 A25 1.91168 0.00000 0.00000 0.00014 0.00015 1.91182 A26 1.90742 -0.00001 0.00000 -0.00030 -0.00029 1.90712 A27 1.91973 0.00000 0.00002 0.00011 0.00013 1.91986 A28 1.85790 0.00003 0.00003 0.00069 0.00072 1.85862 A29 1.92919 -0.00001 -0.00003 -0.00004 -0.00007 1.92912 A30 1.93685 -0.00001 -0.00001 -0.00059 -0.00061 1.93624 A31 1.91995 -0.00002 0.00001 -0.00010 -0.00009 1.91986 A32 1.91127 0.00002 -0.00002 0.00029 0.00027 1.91155 A33 1.90807 -0.00003 0.00001 -0.00062 -0.00061 1.90746 A34 1.92900 -0.00002 -0.00003 0.00005 0.00002 1.92901 A35 1.93686 0.00001 0.00000 -0.00051 -0.00050 1.93636 A36 1.85760 0.00004 0.00003 0.00091 0.00094 1.85854 A37 2.07912 0.00002 0.00013 0.00063 0.00076 2.07988 A38 1.99941 0.00007 0.00002 0.00042 0.00044 1.99984 A39 2.20456 -0.00009 -0.00014 -0.00106 -0.00120 2.20336 A40 1.99967 0.00000 0.00001 0.00024 0.00024 1.99991 A41 2.07899 0.00006 0.00012 0.00073 0.00085 2.07983 A42 2.20445 -0.00007 -0.00012 -0.00099 -0.00111 2.20333 A43 2.01871 -0.00013 -0.00009 -0.00155 -0.00165 2.01707 A44 1.87192 0.00009 0.00006 0.00077 0.00082 1.87274 A45 1.87142 0.00023 0.00005 0.00321 0.00326 1.87468 A46 1.91482 -0.00020 -0.00005 -0.00274 -0.00278 1.91204 A47 1.91213 0.00008 -0.00014 -0.00044 -0.00058 1.91155 A48 1.86870 -0.00006 0.00021 0.00109 0.00128 1.86998 A49 1.91050 -0.00005 0.00014 -0.00002 0.00011 1.91060 A50 1.90952 0.00006 0.00010 0.00086 0.00095 1.91047 D1 -1.03559 0.00002 0.00012 0.00042 0.00054 -1.03504 D2 3.11838 0.00003 0.00009 0.00024 0.00033 3.11871 D3 0.97656 0.00001 0.00003 0.00003 0.00006 0.97662 D4 3.02111 0.00000 0.00006 -0.00037 -0.00031 3.02080 D5 0.89189 0.00001 0.00003 -0.00056 -0.00053 0.89136 D6 -1.24993 -0.00001 -0.00003 -0.00077 -0.00080 -1.25073 D7 0.99617 -0.00012 0.00013 -0.00187 -0.00173 0.99444 D8 -1.13305 -0.00010 0.00011 -0.00205 -0.00195 -1.13500 D9 3.00831 -0.00013 0.00004 -0.00226 -0.00222 3.00610 D10 0.00058 -0.00004 -0.00016 -0.00077 -0.00093 -0.00035 D11 -2.20267 -0.00004 -0.00026 -0.00159 -0.00185 -2.20452 D12 2.10522 -0.00019 -0.00032 -0.00360 -0.00393 2.10130 D13 2.20449 -0.00002 -0.00009 -0.00006 -0.00015 2.20434 D14 0.00124 -0.00002 -0.00019 -0.00088 -0.00107 0.00016 D15 -1.97406 -0.00016 -0.00025 -0.00289 -0.00315 -1.97720 D16 -2.10413 0.00015 -0.00001 0.00287 0.00286 -2.10128 D17 1.97580 0.00015 -0.00011 0.00205 0.00193 1.97773 D18 0.00050 0.00000 -0.00017 0.00003 -0.00014 0.00037 D19 -1.87508 0.00000 -0.00063 -0.00248 -0.00311 -1.87819 D20 0.20330 -0.00008 -0.00066 -0.00427 -0.00492 0.19837 D21 2.30054 -0.00003 -0.00059 -0.00284 -0.00343 2.29711 D22 -3.12033 -0.00003 -0.00008 -0.00031 -0.00039 -3.12073 D23 -1.09119 0.00000 -0.00005 0.00043 0.00038 -1.09081 D24 1.03921 -0.00002 -0.00005 -0.00043 -0.00048 1.03873 D25 -0.99299 -0.00002 -0.00011 -0.00038 -0.00049 -0.99348 D26 1.03615 0.00002 -0.00007 0.00036 0.00029 1.03644 D27 -3.11663 0.00000 -0.00008 -0.00050 -0.00058 -3.11721 D28 1.16864 0.00004 -0.00010 0.00014 0.00005 1.16869 D29 -3.08540 0.00007 -0.00006 0.00088 0.00082 -3.08458 D30 -0.95500 0.00006 -0.00006 0.00002 -0.00004 -0.95504 D31 -1.03091 -0.00001 0.00012 -0.00021 -0.00010 -1.03100 D32 2.12372 0.00004 -0.00012 0.00168 0.00156 2.12528 D33 1.00470 -0.00004 0.00008 -0.00072 -0.00064 1.00406 D34 -2.12386 0.00001 -0.00015 0.00117 0.00102 -2.12284 D35 3.13997 -0.00002 0.00011 -0.00017 -0.00007 3.13991 D36 0.01141 0.00003 -0.00013 0.00172 0.00159 0.01300 D37 1.03442 0.00003 0.00012 0.00097 0.00110 1.03552 D38 -3.02239 -0.00001 0.00022 0.00153 0.00175 -3.02064 D39 -0.99592 -0.00003 0.00019 0.00109 0.00128 -0.99464 D40 -3.11959 0.00005 0.00008 0.00113 0.00121 -3.11837 D41 -0.89321 0.00001 0.00018 0.00169 0.00186 -0.89134 D42 1.13326 -0.00001 0.00015 0.00125 0.00140 1.13465 D43 -0.97754 0.00003 0.00020 0.00125 0.00146 -0.97608 D44 1.24884 -0.00001 0.00030 0.00181 0.00211 1.25095 D45 -3.00788 -0.00003 0.00026 0.00137 0.00164 -3.00624 D46 -1.03752 -0.00001 -0.00002 -0.00076 -0.00078 -1.03830 D47 3.12239 0.00001 0.00002 -0.00094 -0.00092 3.12147 D48 1.09346 -0.00003 -0.00001 -0.00185 -0.00186 1.09160 D49 3.11841 -0.00003 0.00010 -0.00049 -0.00039 3.11803 D50 0.99514 -0.00001 0.00015 -0.00068 -0.00053 0.99461 D51 -1.03379 -0.00005 0.00011 -0.00158 -0.00147 -1.03526 D52 0.95621 -0.00004 0.00000 -0.00068 -0.00069 0.95553 D53 -1.16707 -0.00001 0.00005 -0.00087 -0.00083 -1.16789 D54 3.08719 -0.00005 0.00001 -0.00178 -0.00176 3.08543 D55 -2.12361 -0.00002 0.00008 -0.00181 -0.00173 -2.12535 D56 1.03215 0.00000 -0.00010 -0.00133 -0.00143 1.03072 D57 2.12351 -0.00001 0.00019 -0.00088 -0.00069 2.12282 D58 -1.00391 0.00001 0.00001 -0.00040 -0.00039 -1.00430 D59 -0.01176 -0.00002 0.00010 -0.00159 -0.00149 -0.01325 D60 -3.13918 0.00000 -0.00008 -0.00111 -0.00119 -3.14036 D61 -0.20417 0.00005 0.00095 0.00417 0.00512 -0.19904 D62 1.87361 0.00002 0.00093 0.00370 0.00463 1.87825 D63 -2.30168 0.00000 0.00091 0.00316 0.00408 -2.29760 D64 -0.00099 0.00000 0.00002 0.00067 0.00070 -0.00029 D65 2.11169 -0.00001 -0.00001 0.00101 0.00099 2.11268 D66 -2.11480 0.00003 0.00001 0.00185 0.00186 -2.11294 D67 -2.11416 0.00000 0.00003 0.00044 0.00048 -2.11368 D68 -0.00148 0.00000 0.00000 0.00077 0.00077 -0.00071 D69 2.05522 0.00004 0.00002 0.00161 0.00164 2.05685 D70 2.11185 -0.00002 0.00003 -0.00001 0.00002 2.11186 D71 -2.05866 -0.00002 -0.00001 0.00032 0.00031 -2.05835 D72 -0.00196 0.00002 0.00001 0.00116 0.00117 -0.00079 D73 -0.00077 0.00002 -0.00006 0.00086 0.00080 0.00004 D74 3.12670 -0.00003 0.00020 -0.00117 -0.00097 3.12573 D75 -3.12699 0.00004 -0.00025 0.00136 0.00111 -3.12588 D76 0.00047 -0.00001 0.00001 -0.00067 -0.00066 -0.00019 D77 2.33898 0.00013 -0.00118 -0.00239 -0.00357 2.33541 D78 -1.73864 -0.00010 -0.00129 -0.00559 -0.00687 -1.74551 D79 0.33506 -0.00015 -0.00136 -0.00699 -0.00835 0.32670 D80 -2.33874 -0.00007 0.00106 0.00383 0.00489 -2.33385 D81 1.74096 -0.00012 0.00124 0.00389 0.00514 1.74609 D82 -0.33448 0.00011 0.00125 0.00678 0.00804 -0.32644 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.005731 0.001800 NO RMS Displacement 0.001492 0.001200 NO Predicted change in Energy=-8.062878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369560 3.791968 -0.197990 2 6 0 -1.229305 4.624231 1.106290 3 6 0 -3.361426 3.133580 1.241175 4 6 0 -2.644806 2.900808 -0.117305 5 1 0 -0.442186 3.234285 -0.431613 6 1 0 -2.457622 1.825870 -0.303925 7 6 0 -2.487502 5.513007 1.285067 8 1 0 -2.382372 6.121919 2.199389 9 1 0 -2.555160 6.223118 0.441413 10 6 0 -3.751367 4.629270 1.365271 11 1 0 -4.279275 4.794783 2.320183 12 1 0 -4.465686 4.887943 0.563193 13 1 0 -4.257302 2.487984 1.321526 14 1 0 -0.313403 5.245496 1.072527 15 6 0 -2.321958 2.847148 2.309739 16 1 0 -2.520412 2.083507 3.044636 17 6 0 -1.223631 3.615032 2.240212 18 1 0 -0.378642 3.581028 2.909195 19 6 0 -2.932573 4.521088 -1.799429 20 1 0 -2.911314 4.389704 -2.890550 21 1 0 -3.511334 5.382132 -1.436480 22 8 0 -3.464284 3.310514 -1.233107 23 8 0 -1.569625 4.635200 -1.352901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553538 0.000000 3 C 2.544053 2.605028 0.000000 4 C 1.557860 2.543818 1.553447 0.000000 5 H 1.107073 2.217352 3.366055 2.249784 0.000000 6 H 2.249587 3.365752 2.216823 1.106958 2.462096 7 C 2.532041 1.550788 2.535220 2.969002 3.510396 8 H 3.493120 2.183460 3.287383 3.976367 4.361757 9 H 2.779384 2.180915 3.291645 3.370155 3.762972 10 C 2.969490 2.535329 1.550658 2.531816 4.015652 11 H 3.976592 3.287087 2.183185 3.492847 4.973006 12 H 3.371433 3.292212 2.181018 2.779818 4.462374 13 H 3.514023 3.711959 1.107179 2.200183 4.264455 14 H 2.200551 1.107243 3.712017 3.514071 2.514755 15 C 2.844021 2.408361 1.518014 2.449011 3.346405 16 H 3.841604 3.446653 2.249984 3.268230 4.210417 17 C 2.448966 1.517990 2.408327 2.843895 2.809675 18 H 3.268182 2.249970 3.446665 3.841601 3.359355 19 C 2.353558 3.369712 3.369624 2.353222 3.119104 20 H 3.159774 4.342682 4.341843 3.158912 3.671234 21 H 2.941033 3.499678 3.499756 2.940758 3.878489 22 O 2.385610 3.491956 2.482733 1.443751 3.127504 23 O 1.443913 2.482651 3.492083 2.385545 2.020508 6 7 8 9 10 6 H 0.000000 7 C 4.015068 0.000000 8 H 4.972754 1.103544 0.000000 9 H 4.461035 1.104802 1.769343 0.000000 10 C 3.509850 1.544273 2.190411 2.196537 0.000000 11 H 4.361056 2.190380 2.318216 2.922754 1.103602 12 H 3.763045 2.196593 2.922333 2.334016 1.104760 13 H 2.513829 3.504895 4.182283 4.197989 2.200679 14 H 4.264520 2.200782 2.513676 2.525772 3.505001 15 C 2.809387 2.860798 3.277187 3.865514 2.472082 16 H 3.359044 3.854690 4.128228 4.890230 3.288833 17 C 3.346112 2.472243 2.762034 3.436679 2.860709 18 H 4.210330 3.289016 3.312836 4.219931 3.854580 19 C 3.118703 3.270490 4.342341 2.839141 3.270696 20 H 3.670110 4.344791 5.402576 3.819716 4.344548 21 H 3.878142 2.910701 3.878322 2.268923 2.911053 22 O 2.020128 3.485152 4.566899 3.480487 2.927987 23 O 3.127495 2.927784 3.935689 2.590816 3.485469 11 12 13 14 15 11 H 0.000000 12 H 1.769306 0.000000 13 H 2.513785 2.525529 0.000000 14 H 4.181857 4.198657 4.818735 0.000000 15 C 2.761246 3.436690 2.202526 3.364084 0.000000 16 H 3.312016 4.219777 2.479818 4.331082 1.078241 17 C 3.276457 3.865698 3.364132 2.202366 1.341940 18 H 4.127357 4.890366 4.331217 2.479528 2.162037 19 C 4.342777 2.840246 3.953325 3.953853 4.478860 20 H 5.402513 3.820033 4.813503 4.815340 5.456173 21 H 3.879076 2.270176 4.066836 4.067007 4.677063 22 O 3.936132 2.591869 2.798497 4.357540 3.751183 23 O 4.567189 3.481733 4.357374 2.798795 4.144643 16 17 18 19 20 16 H 0.000000 17 C 2.162014 0.000000 18 H 2.616886 1.078286 0.000000 19 C 5.438441 4.478853 5.438512 0.000000 20 H 6.379481 5.456475 6.380081 1.099209 0.000000 21 H 5.651836 4.676997 5.651781 1.099132 1.859907 22 O 4.549234 4.144540 5.172333 1.438376 2.053666 23 O 5.172375 3.751122 4.549195 1.438763 2.055423 21 22 23 21 H 0.000000 22 O 2.082108 0.000000 23 O 2.082097 2.314925 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 0.417681 -0.779238 -0.850884 2 6 0 -0.792583 -1.302527 -0.029357 3 6 0 -0.792576 1.302501 -0.030005 4 6 0 0.417724 0.778622 -0.850933 5 1 0 0.455591 -1.231490 -1.860658 6 1 0 0.455491 1.230606 -1.860706 7 6 0 -0.693354 -0.771696 1.424368 8 1 0 -1.539887 -1.158680 2.017188 9 1 0 0.225194 -1.166229 1.894687 10 6 0 -0.693606 0.772577 1.423930 11 1 0 -1.540761 1.159535 2.015986 12 1 0 0.224364 1.167787 1.894709 13 1 0 -0.818008 2.409324 -0.041870 14 1 0 -0.818501 -2.409411 -0.040442 15 6 0 -2.021360 0.670814 -0.658834 16 1 0 -2.801592 1.308170 -1.043044 17 6 0 -2.021322 -0.671127 -0.658507 18 1 0 -2.801641 -1.308715 -1.042281 19 6 0 2.293334 0.000184 0.338090 20 1 0 3.349257 0.001389 0.032665 21 1 0 2.113120 0.000235 1.422348 22 8 0 1.675893 1.157263 -0.252553 23 8 0 1.675824 -1.157662 -0.251920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947160 1.1849792 1.0823045 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 389.1813980897 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\exoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000467 -0.000490 0.000165 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) = -0.113670674177 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 -0.000103637 -0.000122238 -0.000118072 2 6 -0.000011037 -0.000007481 0.000201862 3 6 0.000040042 0.000038777 0.000186384 4 6 0.000233814 -0.000073594 -0.000083841 5 1 -0.000129336 0.000099173 0.000019877 6 1 -0.000015190 0.000067534 -0.000011620 7 6 -0.000004758 -0.000019329 -0.000064487 8 1 0.000023693 -0.000005988 0.000031868 9 1 0.000005968 -0.000025282 -0.000008421 10 6 -0.000004843 0.000056981 0.000019068 11 1 -0.000004086 -0.000005349 0.000020785 12 1 0.000026407 -0.000020475 -0.000027569 13 1 0.000000604 0.000042044 0.000024295 14 1 -0.000071867 -0.000005580 -0.000008239 15 6 -0.000120068 -0.000120027 -0.000108382 16 1 -0.000002285 0.000048255 -0.000011295 17 6 0.000143344 0.000073957 -0.000085011 18 1 -0.000058774 0.000011438 -0.000023702 19 6 0.000056815 0.000046412 0.000132940 20 1 0.000102947 0.000053316 -0.000069325 21 1 -0.000009392 0.000022576 -0.000056497 22 8 -0.000098292 -0.000136353 0.000092375 23 8 -0.000000070 -0.000018766 -0.000052995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233814 RMS 0.000076460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162495 RMS 0.000037395 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.06D-06 DEPred=-8.06D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 3.8953D+00 7.1027D-02 Trust test= 1.00D+00 RLast= 2.37D-02 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00351 0.00477 0.00683 0.01442 0.01481 Eigenvalues --- 0.01822 0.02113 0.02808 0.03175 0.03639 Eigenvalues --- 0.04053 0.04468 0.04552 0.05039 0.05066 Eigenvalues --- 0.05180 0.05234 0.05418 0.06660 0.06864 Eigenvalues --- 0.07359 0.07785 0.07960 0.07964 0.08366 Eigenvalues --- 0.08620 0.08793 0.09377 0.09651 0.10028 Eigenvalues --- 0.10830 0.12061 0.12530 0.15661 0.15992 Eigenvalues --- 0.16397 0.18862 0.20572 0.24656 0.24876 Eigenvalues --- 0.25495 0.25644 0.26129 0.27431 0.27592 Eigenvalues --- 0.28240 0.29778 0.30722 0.30923 0.31396 Eigenvalues --- 0.31469 0.31493 0.31574 0.31582 0.31582 Eigenvalues --- 0.31582 0.31615 0.31701 0.31849 0.33999 Eigenvalues --- 0.37791 0.45385 0.53318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.11701121D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99280 0.04568 -0.02966 -0.00882 Iteration 1 RMS(Cart)= 0.00132433 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93576 0.00005 0.00004 0.00023 0.00027 2.93603 R2 2.94393 -0.00011 -0.00009 -0.00050 -0.00058 2.94335 R3 2.09207 -0.00016 0.00002 -0.00052 -0.00051 2.09156 R4 2.72860 -0.00004 -0.00005 -0.00025 -0.00031 2.72829 R5 2.93056 -0.00006 0.00004 -0.00019 -0.00015 2.93041 R6 2.09239 -0.00006 0.00001 -0.00025 -0.00024 2.09215 R7 2.86859 -0.00011 0.00009 -0.00062 -0.00052 2.86806 R8 2.93559 0.00012 0.00001 0.00043 0.00044 2.93603 R9 2.93032 0.00000 0.00004 0.00011 0.00015 2.93047 R10 2.09226 -0.00002 -0.00001 -0.00014 -0.00015 2.09212 R11 2.86863 -0.00013 0.00012 -0.00076 -0.00064 2.86799 R12 2.09185 -0.00007 0.00000 -0.00030 -0.00030 2.09155 R13 2.72829 0.00000 -0.00002 0.00007 0.00005 2.72835 R14 2.08540 0.00003 -0.00007 0.00008 0.00001 2.08541 R15 2.08777 -0.00001 -0.00001 -0.00004 -0.00004 2.08773 R16 2.91825 -0.00004 0.00004 -0.00017 -0.00014 2.91812 R17 2.08551 0.00002 -0.00007 0.00007 -0.00001 2.08550 R18 2.08769 0.00000 0.00000 -0.00001 -0.00001 2.08768 R19 2.03758 -0.00004 0.00002 -0.00018 -0.00015 2.03743 R20 2.53590 0.00005 -0.00003 0.00021 0.00018 2.53608 R21 2.03766 -0.00006 0.00003 -0.00024 -0.00021 2.03746 R22 2.07720 0.00006 -0.00009 0.00027 0.00019 2.07739 R23 2.07706 0.00000 0.00010 0.00003 0.00012 2.07718 R24 2.71814 0.00015 -0.00003 0.00037 0.00034 2.71847 R25 2.71887 -0.00011 -0.00021 -0.00013 -0.00034 2.71852 A1 1.91439 0.00001 0.00001 0.00007 0.00008 1.91447 A2 1.95132 -0.00001 0.00004 -0.00021 -0.00017 1.95116 A3 1.95106 -0.00002 -0.00022 -0.00006 -0.00027 1.95079 A4 1.99159 0.00000 0.00004 -0.00001 0.00003 1.99162 A5 1.83596 0.00005 0.00013 0.00036 0.00048 1.83644 A6 1.81467 -0.00003 -0.00001 -0.00014 -0.00014 1.81452 A7 1.90770 0.00000 -0.00003 -0.00008 -0.00012 1.90758 A8 1.92801 0.00000 -0.00007 0.00000 -0.00007 1.92795 A9 1.84556 -0.00001 0.00011 -0.00017 -0.00006 1.84550 A10 1.93165 -0.00002 0.00008 -0.00037 -0.00029 1.93136 A11 1.87333 0.00003 -0.00012 0.00045 0.00033 1.87366 A12 1.97438 0.00000 0.00004 0.00018 0.00021 1.97459 A13 1.90765 0.00000 -0.00012 0.00005 -0.00006 1.90759 A14 1.92769 0.00002 -0.00010 0.00027 0.00017 1.92785 A15 1.84566 -0.00002 0.00014 -0.00027 -0.00013 1.84553 A16 1.93173 -0.00002 0.00009 -0.00034 -0.00025 1.93148 A17 1.87325 0.00003 -0.00010 0.00044 0.00034 1.87359 A18 1.97465 -0.00001 0.00009 -0.00014 -0.00006 1.97459 A19 1.91474 -0.00002 0.00006 -0.00021 -0.00015 1.91458 A20 1.99143 0.00001 0.00005 0.00008 0.00013 1.99156 A21 1.83617 0.00000 -0.00004 0.00024 0.00019 1.83637 A22 1.95082 0.00002 0.00005 0.00023 0.00029 1.95111 A23 1.95141 0.00001 -0.00021 -0.00024 -0.00045 1.95096 A24 1.81446 -0.00002 0.00007 -0.00011 -0.00004 1.81442 A25 1.91182 -0.00001 0.00001 -0.00014 -0.00013 1.91169 A26 1.90712 -0.00001 -0.00001 -0.00015 -0.00016 1.90697 A27 1.91986 0.00001 0.00001 -0.00008 -0.00007 1.91979 A28 1.85862 0.00001 0.00004 0.00030 0.00033 1.85896 A29 1.92912 0.00000 -0.00003 0.00014 0.00010 1.92922 A30 1.93624 0.00001 -0.00002 -0.00006 -0.00007 1.93617 A31 1.91986 -0.00002 0.00001 -0.00008 -0.00007 1.91979 A32 1.91155 0.00000 -0.00001 0.00011 0.00010 1.91164 A33 1.90746 -0.00001 0.00000 -0.00036 -0.00036 1.90710 A34 1.92901 0.00000 -0.00003 0.00018 0.00015 1.92916 A35 1.93636 0.00001 0.00000 -0.00018 -0.00018 1.93618 A36 1.85854 0.00001 0.00004 0.00034 0.00038 1.85892 A37 2.07988 0.00001 0.00011 0.00000 0.00011 2.07999 A38 1.99984 -0.00001 0.00001 -0.00004 -0.00003 1.99982 A39 2.20336 0.00000 -0.00012 0.00003 -0.00009 2.20328 A40 1.99991 -0.00001 0.00001 -0.00007 -0.00006 1.99985 A41 2.07983 0.00001 0.00009 0.00004 0.00014 2.07997 A42 2.20333 0.00000 -0.00010 0.00002 -0.00008 2.20325 A43 2.01707 -0.00003 -0.00006 -0.00037 -0.00043 2.01663 A44 1.87274 0.00009 0.00006 0.00069 0.00075 1.87349 A45 1.87468 -0.00011 -0.00002 -0.00108 -0.00109 1.87359 A46 1.91204 0.00003 0.00001 -0.00015 -0.00013 1.91190 A47 1.91155 0.00002 -0.00016 0.00045 0.00029 1.91184 A48 1.86998 0.00000 0.00020 0.00051 0.00070 1.87068 A49 1.91060 -0.00005 0.00015 -0.00005 0.00009 1.91069 A50 1.91047 0.00000 0.00007 0.00014 0.00020 1.91067 D1 -1.03504 -0.00003 0.00010 -0.00050 -0.00040 -1.03544 D2 3.11871 0.00000 0.00007 0.00001 0.00008 3.11879 D3 0.97662 0.00001 0.00000 -0.00010 -0.00010 0.97652 D4 3.02080 -0.00002 0.00001 -0.00039 -0.00038 3.02042 D5 0.89136 0.00000 -0.00002 0.00012 0.00010 0.89146 D6 -1.25073 0.00001 -0.00009 0.00001 -0.00008 -1.25081 D7 0.99444 0.00003 0.00013 -0.00005 0.00008 0.99452 D8 -1.13500 0.00005 0.00010 0.00046 0.00056 -1.13444 D9 3.00610 0.00006 0.00003 0.00035 0.00038 3.00648 D10 -0.00035 0.00002 -0.00015 0.00044 0.00029 -0.00006 D11 -2.20452 0.00000 -0.00031 0.00024 -0.00007 -2.20459 D12 2.10130 0.00002 -0.00040 0.00019 -0.00021 2.10109 D13 2.20434 0.00001 -0.00006 0.00021 0.00016 2.20450 D14 0.00016 -0.00001 -0.00021 0.00001 -0.00020 -0.00004 D15 -1.97720 0.00001 -0.00030 -0.00004 -0.00034 -1.97754 D16 -2.10128 0.00001 0.00003 0.00026 0.00029 -2.10098 D17 1.97773 -0.00001 -0.00013 0.00006 -0.00007 1.97767 D18 0.00037 0.00001 -0.00022 0.00001 -0.00020 0.00016 D19 -1.87819 -0.00002 -0.00054 -0.00220 -0.00274 -1.88093 D20 0.19837 0.00001 -0.00057 -0.00192 -0.00249 0.19588 D21 2.29711 0.00001 -0.00047 -0.00183 -0.00231 2.29480 D22 -3.12073 0.00001 -0.00005 0.00011 0.00006 -3.12067 D23 -1.09081 0.00001 -0.00001 0.00031 0.00030 -1.09051 D24 1.03873 0.00002 -0.00003 0.00009 0.00006 1.03879 D25 -0.99348 0.00000 -0.00011 -0.00018 -0.00029 -0.99377 D26 1.03644 0.00000 -0.00007 0.00002 -0.00005 1.03639 D27 -3.11721 0.00001 -0.00008 -0.00020 -0.00029 -3.11749 D28 1.16869 0.00001 -0.00010 0.00011 0.00001 1.16870 D29 -3.08458 0.00001 -0.00006 0.00031 0.00025 -3.08433 D30 -0.95504 0.00002 -0.00007 0.00009 0.00001 -0.95503 D31 -1.03100 -0.00002 0.00015 -0.00021 -0.00006 -1.03107 D32 2.12528 0.00000 0.00001 0.00005 0.00005 2.12533 D33 1.00406 -0.00001 0.00011 -0.00018 -0.00007 1.00399 D34 -2.12284 0.00001 -0.00004 0.00008 0.00005 -2.12280 D35 3.13991 -0.00001 0.00014 -0.00021 -0.00007 3.13984 D36 0.01300 0.00001 0.00000 0.00005 0.00005 0.01305 D37 1.03552 -0.00001 0.00013 -0.00019 -0.00007 1.03545 D38 -3.02064 0.00001 0.00027 -0.00007 0.00020 -3.02044 D39 -0.99464 0.00000 0.00027 -0.00021 0.00005 -0.99459 D40 -3.11837 -0.00002 0.00009 -0.00040 -0.00031 -3.11869 D41 -0.89134 0.00000 0.00024 -0.00028 -0.00005 -0.89139 D42 1.13465 -0.00002 0.00023 -0.00042 -0.00019 1.13446 D43 -0.97608 -0.00004 0.00022 -0.00059 -0.00037 -0.97645 D44 1.25095 -0.00002 0.00037 -0.00047 -0.00010 1.25085 D45 -3.00624 -0.00003 0.00036 -0.00061 -0.00024 -3.00649 D46 -1.03830 0.00000 -0.00002 -0.00021 -0.00023 -1.03853 D47 3.12147 0.00000 0.00002 -0.00045 -0.00043 3.12104 D48 1.09160 -0.00001 -0.00002 -0.00071 -0.00073 1.09087 D49 3.11803 -0.00001 0.00013 -0.00036 -0.00023 3.11779 D50 0.99461 -0.00001 0.00017 -0.00060 -0.00043 0.99417 D51 -1.03526 -0.00002 0.00013 -0.00087 -0.00074 -1.03599 D52 0.95553 -0.00001 0.00003 -0.00026 -0.00023 0.95529 D53 -1.16789 0.00000 0.00007 -0.00050 -0.00043 -1.16833 D54 3.08543 -0.00001 0.00003 -0.00077 -0.00074 3.08469 D55 -2.12535 0.00000 -0.00005 0.00007 0.00002 -2.12532 D56 1.03072 0.00002 -0.00012 0.00033 0.00021 1.03093 D57 2.12282 -0.00001 0.00007 -0.00007 0.00000 2.12282 D58 -1.00430 0.00002 -0.00001 0.00020 0.00019 -1.00411 D59 -0.01325 0.00000 -0.00003 0.00014 0.00011 -0.01313 D60 -3.14036 0.00002 -0.00011 0.00040 0.00030 -3.14007 D61 -0.19904 0.00000 0.00093 0.00195 0.00289 -0.19615 D62 1.87825 -0.00001 0.00087 0.00172 0.00259 1.88083 D63 -2.29760 0.00000 0.00086 0.00181 0.00267 -2.29493 D64 -0.00029 0.00000 0.00001 0.00014 0.00015 -0.00014 D65 2.11268 -0.00001 -0.00002 0.00033 0.00032 2.11300 D66 -2.11294 0.00001 0.00001 0.00076 0.00077 -2.11218 D67 -2.11368 0.00001 0.00002 0.00027 0.00029 -2.11339 D68 -0.00071 0.00001 -0.00001 0.00047 0.00046 -0.00024 D69 2.05685 0.00003 0.00001 0.00090 0.00091 2.05776 D70 2.11186 -0.00001 0.00000 -0.00014 -0.00014 2.11172 D71 -2.05835 -0.00001 -0.00003 0.00005 0.00003 -2.05832 D72 -0.00079 0.00001 0.00000 0.00048 0.00048 -0.00031 D73 0.00004 0.00000 -0.00007 0.00008 0.00001 0.00005 D74 3.12573 -0.00002 0.00009 -0.00020 -0.00011 3.12562 D75 -3.12588 0.00003 -0.00015 0.00036 0.00021 -3.12567 D76 -0.00019 0.00001 0.00001 0.00008 0.00009 -0.00010 D77 2.33541 -0.00009 -0.00119 -0.00384 -0.00502 2.33039 D78 -1.74551 -0.00004 -0.00122 -0.00393 -0.00515 -1.75066 D79 0.32670 0.00000 -0.00129 -0.00318 -0.00447 0.32224 D80 -2.33385 -0.00005 0.00100 0.00263 0.00364 -2.33021 D81 1.74609 0.00005 0.00120 0.00352 0.00472 1.75081 D82 -0.32644 0.00000 0.00116 0.00316 0.00432 -0.32212 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.010278 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-8.970046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370320 3.792484 -0.197948 2 6 0 -1.229530 4.624253 1.106760 3 6 0 -3.361372 3.133711 1.241821 4 6 0 -2.645124 2.901237 -0.117175 5 1 0 -0.443135 3.235224 -0.432057 6 1 0 -2.458010 1.826562 -0.304431 7 6 0 -2.487508 5.513088 1.286094 8 1 0 -2.381961 6.121639 2.200616 9 1 0 -2.555252 6.223230 0.442503 10 6 0 -3.751349 4.629442 1.366289 11 1 0 -4.279324 4.794808 2.321185 12 1 0 -4.465361 4.888023 0.563917 13 1 0 -4.257290 2.488337 1.322422 14 1 0 -0.313864 5.245629 1.072732 15 6 0 -2.321714 2.846730 2.309572 16 1 0 -2.519858 2.082910 3.044246 17 6 0 -1.223314 3.614671 2.239968 18 1 0 -0.378208 3.580302 2.908606 19 6 0 -2.932293 4.520454 -1.800761 20 1 0 -2.907785 4.386580 -2.891612 21 1 0 -3.512289 5.382472 -1.441919 22 8 0 -3.465490 3.311371 -1.232202 23 8 0 -1.570394 4.636462 -1.352109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553681 0.000000 3 C 2.543856 2.604747 0.000000 4 C 1.557553 2.543758 1.553681 0.000000 5 H 1.106806 2.217155 3.365751 2.249323 0.000000 6 H 2.249279 3.365664 2.217115 1.106799 2.461775 7 C 2.531989 1.550708 2.535159 2.969136 3.510010 8 H 3.493063 2.183296 3.287285 3.976480 4.361353 9 H 2.778987 2.180711 3.291483 3.370007 3.762190 10 C 2.969282 2.535144 1.550737 2.532013 4.015243 11 H 3.976555 3.287120 2.183325 3.493110 4.972825 12 H 3.370448 3.291634 2.180815 2.779292 4.461167 13 H 3.513818 3.711600 1.107101 2.200455 4.264248 14 H 2.200536 1.107118 3.711616 3.513805 2.514523 15 C 2.843810 2.408155 1.517676 2.448809 3.346120 16 H 3.841341 3.446334 2.249681 3.268016 4.210141 17 C 2.448808 1.517713 2.408093 2.843704 2.809337 18 H 3.268024 2.249718 3.446285 3.841274 3.359065 19 C 2.353446 3.371031 3.371122 2.353463 3.117864 20 H 3.157938 4.342811 4.342889 3.157964 3.667361 21 H 2.943392 3.504518 3.504591 2.943373 3.879459 22 O 2.385558 3.491979 2.482578 1.443779 3.127405 23 O 1.443751 2.482413 3.492039 2.385606 2.020069 6 7 8 9 10 6 H 0.000000 7 C 4.015111 0.000000 8 H 4.972798 1.103551 0.000000 9 H 4.460723 1.104778 1.769551 0.000000 10 C 3.510010 1.544201 2.190428 2.196403 0.000000 11 H 4.361368 2.190422 2.318405 2.922714 1.103599 12 H 3.762450 2.196395 2.922524 2.333674 1.104752 13 H 2.514360 3.504649 4.181980 4.197691 2.200507 14 H 4.264265 2.200406 2.513273 2.525216 3.504592 15 C 2.809329 2.860850 3.277275 3.865390 2.472186 16 H 3.359045 3.854642 4.128202 4.890047 3.288911 17 C 3.346008 2.472256 2.762046 3.436498 2.860776 18 H 4.210081 3.288974 3.312804 4.219745 3.854545 19 C 3.117851 3.272893 4.344844 2.841450 3.273062 20 H 3.667354 4.347284 5.405340 3.822811 4.347447 21 H 3.879417 2.917069 3.884851 2.274608 2.917231 22 O 2.020008 3.485086 4.566823 3.480243 2.927658 23 O 3.127464 2.927402 3.935256 2.590060 3.485154 11 12 13 14 15 11 H 0.000000 12 H 1.769545 0.000000 13 H 2.513528 2.525295 0.000000 14 H 4.181716 4.197822 4.818258 0.000000 15 C 2.761771 3.436483 2.202127 3.363919 0.000000 16 H 3.312541 4.219677 2.479460 4.330827 1.078159 17 C 3.276968 3.865416 3.363856 2.202172 1.342036 18 H 4.127808 4.890043 4.330778 2.479493 2.161986 19 C 4.345135 2.842025 3.954666 3.954619 4.479843 20 H 5.405647 3.823371 4.814827 4.814812 5.455908 21 H 3.885183 2.275127 4.070949 4.070887 4.682002 22 O 3.935667 2.590678 2.798291 4.357387 3.750771 23 O 4.566888 3.480700 4.357403 2.798179 4.144337 16 17 18 19 20 16 H 0.000000 17 C 2.161985 0.000000 18 H 2.616724 1.078175 0.000000 19 C 5.439284 4.479792 5.439243 0.000000 20 H 6.379012 5.455859 6.378979 1.099308 0.000000 21 H 5.656651 4.681967 5.656620 1.099199 1.859794 22 O 4.548774 4.144310 5.172033 1.438555 2.054446 23 O 5.172045 3.750671 4.548678 1.438581 2.054538 21 22 23 21 H 0.000000 22 O 2.082217 0.000000 23 O 2.082199 2.315520 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 0.417885 -0.778733 -0.850604 2 6 0 -0.792835 -1.302385 -0.029708 3 6 0 -0.793006 1.302362 -0.029636 4 6 0 0.417782 0.778819 -0.850502 5 1 0 0.456221 -1.230806 -1.860149 6 1 0 0.456095 1.230970 -1.860004 7 6 0 -0.693996 -0.772162 1.424180 8 1 0 -1.540756 -1.159436 2.016499 9 1 0 0.224559 -1.166783 1.894357 10 6 0 -0.694220 0.772039 1.424250 11 1 0 -1.541292 1.158969 2.016437 12 1 0 0.224046 1.166891 1.894736 13 1 0 -0.818646 2.409108 -0.040930 14 1 0 -0.818455 -2.409150 -0.040936 15 6 0 -2.021160 0.670983 -0.659190 16 1 0 -2.801279 1.308294 -1.043476 17 6 0 -2.021060 -0.671053 -0.659261 18 1 0 -2.801149 -1.308429 -1.043547 19 6 0 2.294767 0.000063 0.336618 20 1 0 3.349654 0.000129 0.027278 21 1 0 2.119007 0.000041 1.421674 22 8 0 1.675437 1.157798 -0.251190 23 8 0 1.675445 -1.157722 -0.251164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948933 1.1848371 1.0821161 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 389.1763205430 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\exoproduct_min_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000148 0.000035 -0.000015 Ang= -0.02 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) = -0.113671513032 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 -0.000016732 -0.000030965 0.000004071 2 6 0.000003662 0.000031282 0.000050340 3 6 -0.000040974 0.000042622 0.000020225 4 6 0.000044228 -0.000002616 -0.000033195 5 1 0.000004999 0.000005431 0.000011689 6 1 -0.000004713 -0.000011443 0.000014227 7 6 -0.000024206 -0.000011480 -0.000043956 8 1 0.000008319 0.000008331 0.000020657 9 1 -0.000000996 -0.000000968 -0.000008533 10 6 0.000007066 0.000008992 -0.000017374 11 1 -0.000001738 -0.000008873 0.000003765 12 1 -0.000000074 -0.000006665 -0.000017794 13 1 -0.000032286 0.000006169 -0.000003635 14 1 0.000005142 0.000017571 -0.000010136 15 6 0.000058885 -0.000052995 0.000004534 16 1 -0.000002546 0.000008331 0.000021219 17 6 0.000036709 -0.000046878 0.000013972 18 1 -0.000009140 0.000005376 0.000012855 19 6 -0.000037966 0.000063165 0.000056627 20 1 0.000001524 0.000001713 -0.000050465 21 1 0.000023717 -0.000036086 -0.000017621 22 8 -0.000018608 -0.000000796 -0.000000369 23 8 -0.000004273 0.000010783 -0.000031100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063165 RMS 0.000025156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072872 RMS 0.000013309 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -8.39D-07 DEPred=-8.97D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.34D-02 DXMaxT set to 2.32D+00 ITU= 0 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00377 0.00476 0.00683 0.01440 0.01480 Eigenvalues --- 0.01820 0.02095 0.02797 0.03170 0.03636 Eigenvalues --- 0.04053 0.04392 0.04527 0.04988 0.05052 Eigenvalues --- 0.05144 0.05232 0.05441 0.06649 0.06861 Eigenvalues --- 0.07357 0.07784 0.07931 0.07962 0.08356 Eigenvalues --- 0.08488 0.08667 0.09360 0.09597 0.10014 Eigenvalues --- 0.10828 0.12128 0.12486 0.15541 0.15992 Eigenvalues --- 0.16402 0.18892 0.20232 0.24654 0.24895 Eigenvalues --- 0.25575 0.25893 0.26889 0.27432 0.27722 Eigenvalues --- 0.28768 0.29780 0.30453 0.30899 0.31366 Eigenvalues --- 0.31458 0.31497 0.31552 0.31579 0.31582 Eigenvalues --- 0.31585 0.31603 0.31674 0.32163 0.33882 Eigenvalues --- 0.38813 0.45323 0.53275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.61060016D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98125 0.03402 -0.02136 0.00582 0.00027 Iteration 1 RMS(Cart)= 0.00024799 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93603 0.00002 -0.00001 0.00017 0.00016 2.93619 R2 2.94335 -0.00001 0.00001 -0.00006 -0.00006 2.94329 R3 2.09156 0.00000 0.00001 -0.00006 -0.00005 2.09151 R4 2.72829 0.00004 0.00004 0.00012 0.00016 2.72845 R5 2.93041 0.00001 0.00000 0.00002 0.00002 2.93043 R6 2.09215 0.00001 0.00000 0.00003 0.00003 2.09218 R7 2.86806 0.00005 -0.00003 0.00016 0.00014 2.86820 R8 2.93603 0.00002 -0.00001 0.00015 0.00014 2.93617 R9 2.93047 -0.00001 -0.00001 -0.00001 -0.00002 2.93045 R10 2.09212 0.00002 0.00000 0.00007 0.00006 2.09218 R11 2.86799 0.00007 -0.00004 0.00026 0.00022 2.86821 R12 2.09155 0.00001 0.00000 -0.00001 -0.00001 2.09154 R13 2.72835 0.00002 0.00003 0.00008 0.00012 2.72846 R14 2.08541 0.00002 0.00000 0.00007 0.00007 2.08548 R15 2.08773 0.00001 0.00000 0.00002 0.00002 2.08775 R16 2.91812 -0.00001 0.00000 -0.00005 -0.00005 2.91807 R17 2.08550 0.00000 0.00000 0.00000 0.00001 2.08551 R18 2.08768 0.00001 0.00000 0.00004 0.00004 2.08772 R19 2.03743 0.00001 0.00000 0.00002 0.00002 2.03744 R20 2.53608 0.00001 0.00000 0.00004 0.00004 2.53612 R21 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03744 R22 2.07739 0.00005 0.00001 0.00016 0.00018 2.07757 R23 2.07718 -0.00005 0.00000 -0.00013 -0.00013 2.07706 R24 2.71847 0.00002 0.00000 0.00009 0.00009 2.71856 R25 2.71852 0.00001 0.00004 -0.00002 0.00002 2.71854 A1 1.91447 0.00001 0.00000 0.00005 0.00005 1.91452 A2 1.95116 -0.00001 0.00000 -0.00010 -0.00010 1.95106 A3 1.95079 0.00000 -0.00002 -0.00002 -0.00004 1.95075 A4 1.99162 0.00000 0.00001 0.00006 0.00007 1.99169 A5 1.83644 -0.00001 -0.00002 0.00000 -0.00003 1.83641 A6 1.81452 0.00001 0.00004 0.00001 0.00005 1.81457 A7 1.90758 -0.00003 0.00000 -0.00021 -0.00021 1.90737 A8 1.92795 0.00001 0.00000 -0.00003 -0.00003 1.92791 A9 1.84550 0.00000 0.00000 0.00000 0.00000 1.84549 A10 1.93136 0.00000 0.00001 -0.00011 -0.00010 1.93126 A11 1.87366 0.00003 0.00000 0.00022 0.00022 1.87388 A12 1.97459 0.00000 0.00000 0.00013 0.00013 1.97472 A13 1.90759 -0.00002 0.00000 -0.00018 -0.00018 1.90740 A14 1.92785 0.00001 0.00000 0.00004 0.00005 1.92790 A15 1.84553 -0.00001 0.00000 -0.00006 -0.00005 1.84548 A16 1.93148 -0.00001 0.00001 -0.00021 -0.00020 1.93127 A17 1.87359 0.00002 0.00000 0.00027 0.00027 1.87385 A18 1.97459 0.00000 -0.00001 0.00014 0.00013 1.97472 A19 1.91458 0.00000 0.00000 -0.00006 -0.00006 1.91452 A20 1.99156 0.00001 0.00000 0.00013 0.00013 1.99169 A21 1.83637 0.00000 0.00001 0.00002 0.00003 1.83640 A22 1.95111 0.00000 0.00000 -0.00003 -0.00003 1.95108 A23 1.95096 -0.00001 -0.00003 -0.00015 -0.00018 1.95078 A24 1.81442 0.00001 0.00002 0.00009 0.00011 1.81453 A25 1.91169 -0.00001 0.00001 -0.00006 -0.00005 1.91164 A26 1.90697 0.00000 0.00000 -0.00004 -0.00005 1.90692 A27 1.91979 0.00001 0.00000 0.00001 0.00001 1.91980 A28 1.85896 0.00000 0.00000 0.00008 0.00008 1.85903 A29 1.92922 0.00000 0.00000 0.00005 0.00005 1.92927 A30 1.93617 0.00000 -0.00001 -0.00003 -0.00004 1.93613 A31 1.91979 0.00001 0.00000 0.00002 0.00002 1.91980 A32 1.91164 -0.00001 0.00001 -0.00004 -0.00003 1.91161 A33 1.90710 -0.00001 0.00000 -0.00015 -0.00015 1.90695 A34 1.92916 0.00000 0.00000 0.00009 0.00009 1.92925 A35 1.93618 0.00000 -0.00001 -0.00003 -0.00003 1.93615 A36 1.85892 0.00001 0.00000 0.00011 0.00011 1.85903 A37 2.07999 0.00001 -0.00001 0.00005 0.00004 2.08003 A38 1.99982 -0.00001 0.00000 -0.00002 -0.00001 1.99980 A39 2.20328 -0.00001 0.00001 -0.00004 -0.00004 2.20324 A40 1.99985 -0.00001 0.00000 -0.00006 -0.00005 1.99980 A41 2.07997 0.00001 -0.00001 0.00006 0.00005 2.08003 A42 2.20325 0.00000 0.00000 -0.00001 -0.00001 2.20325 A43 2.01663 0.00000 0.00000 -0.00006 -0.00006 2.01657 A44 1.87349 0.00001 -0.00001 0.00011 0.00010 1.87360 A45 1.87359 0.00000 0.00006 -0.00013 -0.00007 1.87352 A46 1.91190 0.00000 -0.00003 0.00002 -0.00001 1.91190 A47 1.91184 0.00000 0.00000 0.00007 0.00008 1.91192 A48 1.87068 -0.00001 -0.00002 -0.00002 -0.00004 1.87064 A49 1.91069 0.00001 -0.00002 -0.00001 -0.00002 1.91066 A50 1.91067 0.00001 -0.00001 0.00000 0.00000 1.91067 D1 -1.03544 -0.00001 0.00000 -0.00013 -0.00013 -1.03558 D2 3.11879 0.00001 -0.00001 0.00016 0.00015 3.11894 D3 0.97652 0.00001 -0.00001 0.00002 0.00002 0.97653 D4 3.02042 -0.00001 -0.00001 -0.00018 -0.00019 3.02023 D5 0.89146 0.00001 -0.00002 0.00012 0.00009 0.89156 D6 -1.25081 0.00000 -0.00001 -0.00002 -0.00004 -1.25085 D7 0.99452 -0.00001 -0.00005 -0.00011 -0.00016 0.99436 D8 -1.13444 0.00000 -0.00006 0.00018 0.00012 -1.13431 D9 3.00648 0.00000 -0.00005 0.00004 -0.00001 3.00647 D10 -0.00006 0.00000 0.00000 0.00006 0.00007 0.00001 D11 -2.20459 0.00001 0.00000 0.00005 0.00005 -2.20454 D12 2.10109 -0.00001 -0.00002 -0.00014 -0.00016 2.10093 D13 2.20450 0.00000 0.00001 0.00002 0.00003 2.20453 D14 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 D15 -1.97754 -0.00001 -0.00001 -0.00018 -0.00020 -1.97774 D16 -2.10098 0.00001 0.00005 0.00006 0.00010 -2.10088 D17 1.97767 0.00001 0.00005 0.00004 0.00009 1.97775 D18 0.00016 0.00000 0.00002 -0.00015 -0.00012 0.00004 D19 -1.88093 0.00000 0.00010 0.00010 0.00020 -1.88073 D20 0.19588 0.00001 0.00007 0.00015 0.00022 0.19610 D21 2.29480 0.00001 0.00009 0.00022 0.00031 2.29511 D22 -3.12067 0.00001 0.00001 0.00006 0.00006 -3.12061 D23 -1.09051 0.00001 0.00001 0.00009 0.00010 -1.09041 D24 1.03879 0.00001 0.00000 0.00003 0.00003 1.03882 D25 -0.99377 -0.00001 0.00001 -0.00019 -0.00018 -0.99395 D26 1.03639 -0.00001 0.00002 -0.00016 -0.00014 1.03625 D27 -3.11749 0.00000 0.00001 -0.00022 -0.00021 -3.11770 D28 1.16870 0.00001 0.00001 0.00005 0.00006 1.16876 D29 -3.08433 0.00001 0.00002 0.00008 0.00010 -3.08423 D30 -0.95503 0.00001 0.00001 0.00002 0.00003 -0.95500 D31 -1.03107 0.00000 -0.00001 0.00006 0.00004 -1.03102 D32 2.12533 0.00001 0.00006 0.00037 0.00043 2.12576 D33 1.00399 -0.00002 -0.00002 -0.00008 -0.00010 1.00390 D34 -2.12280 -0.00001 0.00005 0.00023 0.00029 -2.12251 D35 3.13984 -0.00001 -0.00001 0.00002 0.00001 3.13985 D36 0.01305 0.00001 0.00006 0.00034 0.00040 0.01344 D37 1.03545 0.00001 0.00000 0.00009 0.00009 1.03554 D38 -3.02044 0.00001 0.00000 0.00019 0.00019 -3.02024 D39 -0.99459 0.00001 0.00000 0.00020 0.00020 -0.99439 D40 -3.11869 -0.00001 0.00001 -0.00027 -0.00025 -3.11894 D41 -0.89139 -0.00001 0.00001 -0.00016 -0.00015 -0.89154 D42 1.13446 -0.00001 0.00002 -0.00016 -0.00015 1.13431 D43 -0.97645 -0.00001 0.00000 -0.00011 -0.00011 -0.97655 D44 1.25085 0.00000 0.00000 0.00000 0.00000 1.25085 D45 -3.00649 -0.00001 0.00001 0.00000 0.00000 -3.00648 D46 -1.03853 -0.00001 0.00000 -0.00021 -0.00021 -1.03874 D47 3.12104 -0.00001 -0.00001 -0.00030 -0.00031 3.12073 D48 1.09087 -0.00001 -0.00002 -0.00032 -0.00034 1.09053 D49 3.11779 0.00000 -0.00001 0.00000 -0.00002 3.11777 D50 0.99417 0.00000 -0.00002 -0.00010 -0.00012 0.99405 D51 -1.03599 0.00000 -0.00002 -0.00012 -0.00015 -1.03614 D52 0.95529 -0.00001 0.00000 -0.00022 -0.00023 0.95507 D53 -1.16833 -0.00001 -0.00001 -0.00032 -0.00033 -1.16865 D54 3.08469 -0.00001 -0.00001 -0.00034 -0.00035 3.08434 D55 -2.12532 -0.00001 -0.00006 -0.00036 -0.00042 -2.12574 D56 1.03093 0.00001 -0.00002 0.00015 0.00014 1.03107 D57 2.12282 0.00000 -0.00005 -0.00025 -0.00031 2.12251 D58 -1.00411 0.00002 -0.00001 0.00026 0.00025 -1.00387 D59 -0.01313 0.00000 -0.00006 -0.00026 -0.00032 -0.01345 D60 -3.14007 0.00001 -0.00002 0.00025 0.00023 -3.13983 D61 -0.19615 0.00000 -0.00011 0.00010 -0.00001 -0.19616 D62 1.88083 0.00000 -0.00012 -0.00004 -0.00016 1.88068 D63 -2.29493 -0.00001 -0.00012 -0.00010 -0.00022 -2.29514 D64 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00006 D65 2.11300 -0.00001 0.00001 0.00011 0.00012 2.11312 D66 -2.11218 0.00000 0.00001 0.00027 0.00029 -2.11189 D67 -2.11339 0.00000 0.00000 0.00012 0.00012 -2.11327 D68 -0.00024 0.00000 0.00000 0.00014 0.00014 -0.00010 D69 2.05776 0.00001 0.00001 0.00031 0.00031 2.05808 D70 2.11172 0.00000 0.00000 0.00002 0.00001 2.11173 D71 -2.05832 -0.00001 0.00000 0.00004 0.00004 -2.05828 D72 -0.00031 0.00000 0.00001 0.00020 0.00021 -0.00010 D73 0.00005 0.00000 0.00002 -0.00010 -0.00008 -0.00003 D74 3.12562 -0.00002 -0.00006 -0.00044 -0.00049 3.12513 D75 -3.12567 0.00002 0.00006 0.00046 0.00052 -3.12515 D76 -0.00010 0.00000 -0.00001 0.00012 0.00011 0.00000 D77 2.33039 0.00000 0.00020 -0.00012 0.00009 2.33047 D78 -1.75066 0.00000 0.00018 -0.00011 0.00007 -1.75058 D79 0.32224 0.00000 0.00015 -0.00002 0.00014 0.32237 D80 -2.33021 -0.00001 -0.00015 -0.00014 -0.00029 -2.33050 D81 1.75081 0.00000 -0.00019 -0.00003 -0.00022 1.75059 D82 -0.32212 0.00000 -0.00014 -0.00008 -0.00023 -0.32235 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001202 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-9.751129D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5576 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4438 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5507 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5537 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5507 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5177 -DE/DX = 0.0001 ! ! R12 R(4,6) 1.1068 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4438 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1036 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1048 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5442 -DE/DX = 0.0 ! ! R17 R(10,11) 1.1036 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1048 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0782 -DE/DX = 0.0 ! ! R20 R(15,17) 1.342 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0782 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0993 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0992 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4386 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4386 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.6913 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.793 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.7722 -DE/DX = 0.0 ! ! A4 A(4,1,5) 114.1113 -DE/DX = 0.0 ! ! A5 A(4,1,23) 105.2204 -DE/DX = 0.0 ! ! A6 A(5,1,23) 103.9646 -DE/DX = 0.0 ! ! A7 A(1,2,7) 109.2965 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.4632 -DE/DX = 0.0 ! ! A9 A(1,2,17) 105.7392 -DE/DX = 0.0 ! ! A10 A(7,2,14) 110.6585 -DE/DX = 0.0 ! ! A11 A(7,2,17) 107.3528 -DE/DX = 0.0 ! ! A12 A(14,2,17) 113.1356 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.2966 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.458 -DE/DX = 0.0 ! ! A15 A(4,3,15) 105.7411 -DE/DX = 0.0 ! ! A16 A(10,3,13) 110.6655 -DE/DX = 0.0 ! ! A17 A(10,3,15) 107.3488 -DE/DX = 0.0 ! ! A18 A(13,3,15) 113.1357 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.6976 -DE/DX = 0.0 ! ! A20 A(1,4,6) 114.108 -DE/DX = 0.0 ! ! A21 A(1,4,22) 105.2161 -DE/DX = 0.0 ! ! A22 A(3,4,6) 111.7902 -DE/DX = 0.0 ! ! A23 A(3,4,22) 111.782 -DE/DX = 0.0 ! ! A24 A(6,4,22) 103.9587 -DE/DX = 0.0 ! ! A25 A(2,7,8) 109.5317 -DE/DX = 0.0 ! ! A26 A(2,7,9) 109.2611 -DE/DX = 0.0 ! ! A27 A(2,7,10) 109.9961 -DE/DX = 0.0 ! ! A28 A(8,7,9) 106.5103 -DE/DX = 0.0 ! ! A29 A(8,7,10) 110.5361 -DE/DX = 0.0 ! ! A30 A(9,7,10) 110.9342 -DE/DX = 0.0 ! ! A31 A(3,10,7) 109.9956 -DE/DX = 0.0 ! ! A32 A(3,10,11) 109.5292 -DE/DX = 0.0 ! ! A33 A(3,10,12) 109.2686 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.5328 -DE/DX = 0.0 ! ! A35 A(7,10,12) 110.9351 -DE/DX = 0.0 ! ! A36 A(11,10,12) 106.5083 -DE/DX = 0.0 ! ! A37 A(3,15,16) 119.1746 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.581 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.2384 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.5832 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.1736 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.237 -DE/DX = 0.0 ! ! A43 A(20,19,21) 115.5445 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.3434 -DE/DX = 0.0 ! ! A45 A(20,19,23) 107.3487 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.5439 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.5405 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.182 -DE/DX = 0.0 ! ! A49 A(4,22,19) 109.4744 -DE/DX = 0.0 ! ! A50 A(1,23,19) 109.4733 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.3265 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.6933 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 55.9503 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 173.0572 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 51.0771 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -71.666 -DE/DX = 0.0 ! ! D7 D(23,1,2,7) 56.9817 -DE/DX = 0.0 ! ! D8 D(23,1,2,14) -64.9985 -DE/DX = 0.0 ! ! D9 D(23,1,2,17) 172.2585 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0032 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -126.3137 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) 120.3836 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 126.3084 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.0021 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) -113.3049 -DE/DX = 0.0 ! ! D16 D(23,1,4,3) -120.3776 -DE/DX = 0.0 ! ! D17 D(23,1,4,6) 113.312 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) 0.0092 -DE/DX = 0.0 ! ! D19 D(2,1,23,19) -107.7692 -DE/DX = 0.0 ! ! D20 D(4,1,23,19) 11.2233 -DE/DX = 0.0 ! ! D21 D(5,1,23,19) 131.4825 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -178.8012 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -62.4817 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 59.5182 -DE/DX = 0.0 ! ! D25 D(14,2,7,8) -56.9386 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 59.3809 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) -178.6192 -DE/DX = 0.0 ! ! D28 D(17,2,7,8) 66.9615 -DE/DX = 0.0 ! ! D29 D(17,2,7,9) -176.7189 -DE/DX = 0.0 ! ! D30 D(17,2,7,10) -54.719 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -59.0758 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 121.7724 -DE/DX = 0.0 ! ! D33 D(7,2,17,15) 57.5246 -DE/DX = 0.0 ! ! D34 D(7,2,17,18) -121.6272 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 179.8996 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 0.7477 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 59.3269 -DE/DX = 0.0 ! ! D38 D(10,3,4,6) -173.0584 -DE/DX = 0.0 ! ! D39 D(10,3,4,22) -56.9857 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -178.6877 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) -51.0729 -DE/DX = 0.0 ! ! D42 D(13,3,4,22) 64.9997 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -55.9463 -DE/DX = 0.0 ! ! D44 D(15,3,4,6) 71.6684 -DE/DX = 0.0 ! ! D45 D(15,3,4,22) -172.2589 -DE/DX = 0.0 ! ! D46 D(4,3,10,7) -59.5032 -DE/DX = 0.0 ! ! D47 D(4,3,10,11) 178.8223 -DE/DX = 0.0 ! ! D48 D(4,3,10,12) 62.5024 -DE/DX = 0.0 ! ! D49 D(13,3,10,7) 178.6363 -DE/DX = 0.0 ! ! D50 D(13,3,10,11) 56.9618 -DE/DX = 0.0 ! ! D51 D(13,3,10,12) -59.3581 -DE/DX = 0.0 ! ! D52 D(15,3,10,7) 54.7342 -DE/DX = 0.0 ! ! D53 D(15,3,10,11) -66.9402 -DE/DX = 0.0 ! ! D54 D(15,3,10,12) 176.7398 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -121.7721 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 59.068 -DE/DX = 0.0 ! ! D57 D(10,3,15,16) 121.6284 -DE/DX = 0.0 ! ! D58 D(10,3,15,17) -57.5315 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -0.7526 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -179.9125 -DE/DX = 0.0 ! ! D61 D(1,4,22,19) -11.2388 -DE/DX = 0.0 ! ! D62 D(3,4,22,19) 107.7638 -DE/DX = 0.0 ! ! D63 D(6,4,22,19) -131.4897 -DE/DX = 0.0 ! ! D64 D(2,7,10,3) -0.0083 -DE/DX = 0.0 ! ! D65 D(2,7,10,11) 121.0661 -DE/DX = 0.0 ! ! D66 D(2,7,10,12) -121.0188 -DE/DX = 0.0 ! ! D67 D(8,7,10,3) -121.0883 -DE/DX = 0.0 ! ! D68 D(8,7,10,11) -0.0139 -DE/DX = 0.0 ! ! D69 D(8,7,10,12) 117.9011 -DE/DX = 0.0 ! ! D70 D(9,7,10,3) 120.9926 -DE/DX = 0.0 ! ! D71 D(9,7,10,11) -117.933 -DE/DX = 0.0 ! ! D72 D(9,7,10,12) -0.018 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0029 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 179.0847 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.0877 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0059 -DE/DX = 0.0 ! ! D77 D(20,19,22,4) 133.5215 -DE/DX = 0.0 ! ! D78 D(21,19,22,4) -100.3053 -DE/DX = 0.0 ! ! D79 D(23,19,22,4) 18.4628 -DE/DX = 0.0 ! ! D80 D(20,19,23,1) -133.5113 -DE/DX = 0.0 ! ! D81 D(21,19,23,1) 100.3141 -DE/DX = 0.0 ! ! D82 D(22,19,23,1) -18.4562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370320 3.792484 -0.197948 2 6 0 -1.229530 4.624253 1.106760 3 6 0 -3.361372 3.133711 1.241821 4 6 0 -2.645124 2.901237 -0.117175 5 1 0 -0.443135 3.235224 -0.432057 6 1 0 -2.458010 1.826562 -0.304431 7 6 0 -2.487508 5.513088 1.286094 8 1 0 -2.381961 6.121639 2.200616 9 1 0 -2.555252 6.223230 0.442503 10 6 0 -3.751349 4.629442 1.366289 11 1 0 -4.279324 4.794808 2.321185 12 1 0 -4.465361 4.888023 0.563917 13 1 0 -4.257290 2.488337 1.322422 14 1 0 -0.313864 5.245629 1.072732 15 6 0 -2.321714 2.846730 2.309572 16 1 0 -2.519858 2.082910 3.044246 17 6 0 -1.223314 3.614671 2.239968 18 1 0 -0.378208 3.580302 2.908606 19 6 0 -2.932293 4.520454 -1.800761 20 1 0 -2.907785 4.386580 -2.891612 21 1 0 -3.512289 5.382472 -1.441919 22 8 0 -3.465490 3.311371 -1.232202 23 8 0 -1.570394 4.636462 -1.352109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553681 0.000000 3 C 2.543856 2.604747 0.000000 4 C 1.557553 2.543758 1.553681 0.000000 5 H 1.106806 2.217155 3.365751 2.249323 0.000000 6 H 2.249279 3.365664 2.217115 1.106799 2.461775 7 C 2.531989 1.550708 2.535159 2.969136 3.510010 8 H 3.493063 2.183296 3.287285 3.976480 4.361353 9 H 2.778987 2.180711 3.291483 3.370007 3.762190 10 C 2.969282 2.535144 1.550737 2.532013 4.015243 11 H 3.976555 3.287120 2.183325 3.493110 4.972825 12 H 3.370448 3.291634 2.180815 2.779292 4.461167 13 H 3.513818 3.711600 1.107101 2.200455 4.264248 14 H 2.200536 1.107118 3.711616 3.513805 2.514523 15 C 2.843810 2.408155 1.517676 2.448809 3.346120 16 H 3.841341 3.446334 2.249681 3.268016 4.210141 17 C 2.448808 1.517713 2.408093 2.843704 2.809337 18 H 3.268024 2.249718 3.446285 3.841274 3.359065 19 C 2.353446 3.371031 3.371122 2.353463 3.117864 20 H 3.157938 4.342811 4.342889 3.157964 3.667361 21 H 2.943392 3.504518 3.504591 2.943373 3.879459 22 O 2.385558 3.491979 2.482578 1.443779 3.127405 23 O 1.443751 2.482413 3.492039 2.385606 2.020069 6 7 8 9 10 6 H 0.000000 7 C 4.015111 0.000000 8 H 4.972798 1.103551 0.000000 9 H 4.460723 1.104778 1.769551 0.000000 10 C 3.510010 1.544201 2.190428 2.196403 0.000000 11 H 4.361368 2.190422 2.318405 2.922714 1.103599 12 H 3.762450 2.196395 2.922524 2.333674 1.104752 13 H 2.514360 3.504649 4.181980 4.197691 2.200507 14 H 4.264265 2.200406 2.513273 2.525216 3.504592 15 C 2.809329 2.860850 3.277275 3.865390 2.472186 16 H 3.359045 3.854642 4.128202 4.890047 3.288911 17 C 3.346008 2.472256 2.762046 3.436498 2.860776 18 H 4.210081 3.288974 3.312804 4.219745 3.854545 19 C 3.117851 3.272893 4.344844 2.841450 3.273062 20 H 3.667354 4.347284 5.405340 3.822811 4.347447 21 H 3.879417 2.917069 3.884851 2.274608 2.917231 22 O 2.020008 3.485086 4.566823 3.480243 2.927658 23 O 3.127464 2.927402 3.935256 2.590060 3.485154 11 12 13 14 15 11 H 0.000000 12 H 1.769545 0.000000 13 H 2.513528 2.525295 0.000000 14 H 4.181716 4.197822 4.818258 0.000000 15 C 2.761771 3.436483 2.202127 3.363919 0.000000 16 H 3.312541 4.219677 2.479460 4.330827 1.078159 17 C 3.276968 3.865416 3.363856 2.202172 1.342036 18 H 4.127808 4.890043 4.330778 2.479493 2.161986 19 C 4.345135 2.842025 3.954666 3.954619 4.479843 20 H 5.405647 3.823371 4.814827 4.814812 5.455908 21 H 3.885183 2.275127 4.070949 4.070887 4.682002 22 O 3.935667 2.590678 2.798291 4.357387 3.750771 23 O 4.566888 3.480700 4.357403 2.798179 4.144337 16 17 18 19 20 16 H 0.000000 17 C 2.161985 0.000000 18 H 2.616724 1.078175 0.000000 19 C 5.439284 4.479792 5.439243 0.000000 20 H 6.379012 5.455859 6.378979 1.099308 0.000000 21 H 5.656651 4.681967 5.656620 1.099199 1.859794 22 O 4.548774 4.144310 5.172033 1.438555 2.054446 23 O 5.172045 3.750671 4.548678 1.438581 2.054538 21 22 23 21 H 0.000000 22 O 2.082217 0.000000 23 O 2.082199 2.315520 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 0.417885 -0.778733 -0.850604 2 6 0 -0.792835 -1.302385 -0.029708 3 6 0 -0.793006 1.302362 -0.029636 4 6 0 0.417782 0.778819 -0.850502 5 1 0 0.456221 -1.230806 -1.860149 6 1 0 0.456095 1.230970 -1.860004 7 6 0 -0.693996 -0.772162 1.424180 8 1 0 -1.540756 -1.159436 2.016499 9 1 0 0.224559 -1.166783 1.894357 10 6 0 -0.694220 0.772039 1.424250 11 1 0 -1.541292 1.158969 2.016437 12 1 0 0.224046 1.166891 1.894736 13 1 0 -0.818646 2.409108 -0.040930 14 1 0 -0.818455 -2.409150 -0.040936 15 6 0 -2.021160 0.670983 -0.659190 16 1 0 -2.801279 1.308294 -1.043476 17 6 0 -2.021060 -0.671053 -0.659261 18 1 0 -2.801149 -1.308429 -1.043547 19 6 0 2.294767 0.000063 0.336618 20 1 0 3.349654 0.000129 0.027278 21 1 0 2.119007 0.000041 1.421674 22 8 0 1.675437 1.157798 -0.251190 23 8 0 1.675445 -1.157722 -0.251164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948933 1.1848371 1.0821161 ********************************************************************** 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 -- -1.16230 -1.10538 -1.04691 -0.97066 -0.95945 Alpha occ. eigenvalues -- -0.94986 -0.85910 -0.80713 -0.77379 -0.76133 Alpha occ. eigenvalues -- -0.66506 -0.64967 -0.63613 -0.61519 -0.56586 Alpha occ. eigenvalues -- -0.56243 -0.55615 -0.51825 -0.51799 -0.50283 Alpha occ. eigenvalues -- -0.49213 -0.48783 -0.47042 -0.46948 -0.43646 Alpha occ. eigenvalues -- -0.41416 -0.41379 -0.38131 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08033 0.11105 0.12193 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15437 0.16558 0.17453 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19607 0.20204 0.20288 0.20508 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.897364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122147 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122147 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897362 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862241 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862247 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 4.256629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866135 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859143 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256610 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866133 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859158 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860107 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860107 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172517 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853454 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.172507 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853457 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.770464 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867836 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888580 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486824 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486832 Mulliken charges: 1 1 C 0.102636 2 C -0.122147 3 C -0.122147 4 C 0.102638 5 H 0.137759 6 H 0.137753 7 C -0.256629 8 H 0.133865 9 H 0.140857 10 C -0.256610 11 H 0.133867 12 H 0.140842 13 H 0.139893 14 H 0.139893 15 C -0.172517 16 H 0.146546 17 C -0.172507 18 H 0.146543 19 C 0.229536 20 H 0.132164 21 H 0.111420 22 O -0.486824 23 O -0.486832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240394 2 C 0.017747 3 C 0.017746 4 C 0.240392 7 C 0.018093 10 C 0.018099 15 C -0.025971 17 C -0.025963 19 C 0.473120 22 O -0.486824 23 O -0.486832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6025 Y= 0.0000 Z= 0.4157 Tot= 1.6556 N-N= 3.891763205430D+02 E-N=-7.019049193122D+02 KE=-3.769925529685D+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,-1.37032019,3.7924837749,-0.1979478348|C,-1 .2295303011,4.6242529877,1.1067601027|C,-3.3613719855,3.1337111496,1.2 418207015|C,-2.6451243056,2.9012371599,-0.1171745974|H,-0.4431346432,3 .2352237304,-0.4320566046|H,-2.4580096202,1.8265622585,-0.3044313288|C ,-2.4875075351,5.5130880326,1.2860937459|H,-2.3819614036,6.1216385648, 2.2006156261|H,-2.5552522003,6.2232295618,0.4425031731|C,-3.7513493232 ,4.6294420292,1.3662888236|H,-4.2793242687,4.7948079356,2.3211850625|H ,-4.465361229,4.8880225763,0.563916633|H,-4.2572897792,2.4883370759,1. 322421644|H,-0.3138638624,5.2456286653,1.072732005|C,-2.3217140327,2.8 467297948,2.3095720581|H,-2.5198576153,2.0829102299,3.044246135|C,-1.2 23314156,3.6146709554,2.2399677748|H,-0.3782080222,3.5803017211,2.9086 057556|C,-2.9322928678,4.520453571,-1.8007607428|H,-2.9077852527,4.386 5795482,-2.8916116648|H,-3.5122885656,5.3824716801,-1.4419192185|O,-3. 4654902778,3.311370966,-1.2322021679|O,-1.5703938628,4.636462321,-1.35 2108831||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136715|RMSD=5.986e- 009|RMSF=2.516e-005|Dipole=-0.002811,0.0626579,0.6483185|PG=C01 [X(C9H 12O2)]||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:31:11 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\exoproduct_min_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.37032019,3.7924837749,-0.1979478348 C,0,-1.2295303011,4.6242529877,1.1067601027 C,0,-3.3613719855,3.1337111496,1.2418207015 C,0,-2.6451243056,2.9012371599,-0.1171745974 H,0,-0.4431346432,3.2352237304,-0.4320566046 H,0,-2.4580096202,1.8265622585,-0.3044313288 C,0,-2.4875075351,5.5130880326,1.2860937459 H,0,-2.3819614036,6.1216385648,2.2006156261 H,0,-2.5552522003,6.2232295618,0.4425031731 C,0,-3.7513493232,4.6294420292,1.3662888236 H,0,-4.2793242687,4.7948079356,2.3211850625 H,0,-4.465361229,4.8880225763,0.563916633 H,0,-4.2572897792,2.4883370759,1.322421644 H,0,-0.3138638624,5.2456286653,1.072732005 C,0,-2.3217140327,2.8467297948,2.3095720581 H,0,-2.5198576153,2.0829102299,3.044246135 C,0,-1.223314156,3.6146709554,2.2399677748 H,0,-0.3782080222,3.5803017211,2.9086057556 C,0,-2.9322928678,4.520453571,-1.8007607428 H,0,-2.9077852527,4.3865795482,-2.8916116648 H,0,-3.5122885656,5.3824716801,-1.4419192185 O,0,-3.4654902778,3.311370966,-1.2322021679 O,0,-1.5703938628,4.636462321,-1.352108831 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5576 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1068 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.4438 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.5507 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5177 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5537 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.5507 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5177 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.1068 calculate D2E/DX2 analytically ! ! R13 R(4,22) 1.4438 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1036 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1048 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5442 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1036 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.1048 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0782 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.342 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0782 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0993 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.0992 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.4386 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.4386 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.6913 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.793 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 111.7722 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 114.1113 calculate D2E/DX2 analytically ! ! A5 A(4,1,23) 105.2204 calculate D2E/DX2 analytically ! ! A6 A(5,1,23) 103.9646 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 109.2965 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.4632 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 105.7392 calculate D2E/DX2 analytically ! ! A10 A(7,2,14) 110.6585 calculate D2E/DX2 analytically ! ! A11 A(7,2,17) 107.3528 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 113.1356 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 109.2966 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.458 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 105.7411 calculate D2E/DX2 analytically ! ! A16 A(10,3,13) 110.6655 calculate D2E/DX2 analytically ! ! A17 A(10,3,15) 107.3488 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 113.1357 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.6976 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 114.108 calculate D2E/DX2 analytically ! ! A21 A(1,4,22) 105.2161 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 111.7902 calculate D2E/DX2 analytically ! ! A23 A(3,4,22) 111.782 calculate D2E/DX2 analytically ! ! A24 A(6,4,22) 103.9587 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 109.5317 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 109.2611 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 109.9961 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 106.5103 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 110.5361 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 110.9342 calculate D2E/DX2 analytically ! ! A31 A(3,10,7) 109.9956 calculate D2E/DX2 analytically ! ! A32 A(3,10,11) 109.5292 calculate D2E/DX2 analytically ! ! A33 A(3,10,12) 109.2686 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.5328 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 110.9351 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 106.5083 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 119.1746 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.581 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 126.2384 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.5832 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 119.1736 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 126.237 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 115.5445 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 107.3434 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 107.3487 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 109.5439 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 109.5405 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 107.182 calculate D2E/DX2 analytically ! ! A49 A(4,22,19) 109.4744 calculate D2E/DX2 analytically ! ! A50 A(1,23,19) 109.4733 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.3265 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.6933 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 55.9503 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 173.0572 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 51.0771 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -71.666 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,7) 56.9817 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,14) -64.9985 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,17) 172.2585 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0032 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) -126.3137 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,22) 120.3836 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) 126.3084 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.0021 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,22) -113.3049 calculate D2E/DX2 analytically ! ! D16 D(23,1,4,3) -120.3776 calculate D2E/DX2 analytically ! ! D17 D(23,1,4,6) 113.312 calculate D2E/DX2 analytically ! ! D18 D(23,1,4,22) 0.0092 calculate D2E/DX2 analytically ! ! D19 D(2,1,23,19) -107.7692 calculate D2E/DX2 analytically ! ! D20 D(4,1,23,19) 11.2233 calculate D2E/DX2 analytically ! ! D21 D(5,1,23,19) 131.4825 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -178.8012 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) -62.4817 calculate D2E/DX2 analytically ! ! D24 D(1,2,7,10) 59.5182 calculate D2E/DX2 analytically ! ! D25 D(14,2,7,8) -56.9386 calculate D2E/DX2 analytically ! ! D26 D(14,2,7,9) 59.3809 calculate D2E/DX2 analytically ! ! D27 D(14,2,7,10) -178.6192 calculate D2E/DX2 analytically ! ! D28 D(17,2,7,8) 66.9615 calculate D2E/DX2 analytically ! ! D29 D(17,2,7,9) -176.7189 calculate D2E/DX2 analytically ! ! D30 D(17,2,7,10) -54.719 calculate D2E/DX2 analytically ! ! D31 D(1,2,17,15) -59.0758 calculate D2E/DX2 analytically ! ! D32 D(1,2,17,18) 121.7724 calculate D2E/DX2 analytically ! ! D33 D(7,2,17,15) 57.5246 calculate D2E/DX2 analytically ! ! D34 D(7,2,17,18) -121.6272 calculate D2E/DX2 analytically ! ! D35 D(14,2,17,15) 179.8996 calculate D2E/DX2 analytically ! ! D36 D(14,2,17,18) 0.7477 calculate D2E/DX2 analytically ! ! D37 D(10,3,4,1) 59.3269 calculate D2E/DX2 analytically ! ! D38 D(10,3,4,6) -173.0584 calculate D2E/DX2 analytically ! ! D39 D(10,3,4,22) -56.9857 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) -178.6877 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,6) -51.0729 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,22) 64.9997 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -55.9463 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,6) 71.6684 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,22) -172.2589 calculate D2E/DX2 analytically ! ! D46 D(4,3,10,7) -59.5032 calculate D2E/DX2 analytically ! ! D47 D(4,3,10,11) 178.8223 calculate D2E/DX2 analytically ! ! D48 D(4,3,10,12) 62.5024 calculate D2E/DX2 analytically ! ! D49 D(13,3,10,7) 178.6363 calculate D2E/DX2 analytically ! ! D50 D(13,3,10,11) 56.9618 calculate D2E/DX2 analytically ! ! D51 D(13,3,10,12) -59.3581 calculate D2E/DX2 analytically ! ! D52 D(15,3,10,7) 54.7342 calculate D2E/DX2 analytically ! ! D53 D(15,3,10,11) -66.9402 calculate D2E/DX2 analytically ! ! D54 D(15,3,10,12) 176.7398 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -121.7721 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) 59.068 calculate D2E/DX2 analytically ! ! D57 D(10,3,15,16) 121.6284 calculate D2E/DX2 analytically ! ! D58 D(10,3,15,17) -57.5315 calculate D2E/DX2 analytically ! ! D59 D(13,3,15,16) -0.7526 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,17) -179.9125 calculate D2E/DX2 analytically ! ! D61 D(1,4,22,19) -11.2388 calculate D2E/DX2 analytically ! ! D62 D(3,4,22,19) 107.7638 calculate D2E/DX2 analytically ! ! D63 D(6,4,22,19) -131.4897 calculate D2E/DX2 analytically ! ! D64 D(2,7,10,3) -0.0083 calculate D2E/DX2 analytically ! ! D65 D(2,7,10,11) 121.0661 calculate D2E/DX2 analytically ! ! D66 D(2,7,10,12) -121.0188 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,3) -121.0883 calculate D2E/DX2 analytically ! ! D68 D(8,7,10,11) -0.0139 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,12) 117.9011 calculate D2E/DX2 analytically ! ! D70 D(9,7,10,3) 120.9926 calculate D2E/DX2 analytically ! ! D71 D(9,7,10,11) -117.933 calculate D2E/DX2 analytically ! ! D72 D(9,7,10,12) -0.018 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0029 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) 179.0847 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -179.0877 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0059 calculate D2E/DX2 analytically ! ! D77 D(20,19,22,4) 133.5215 calculate D2E/DX2 analytically ! ! D78 D(21,19,22,4) -100.3053 calculate D2E/DX2 analytically ! ! D79 D(23,19,22,4) 18.4628 calculate D2E/DX2 analytically ! ! D80 D(20,19,23,1) -133.5113 calculate D2E/DX2 analytically ! ! D81 D(21,19,23,1) 100.3141 calculate D2E/DX2 analytically ! ! D82 D(22,19,23,1) -18.4562 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 -1.370320 3.792484 -0.197948 2 6 0 -1.229530 4.624253 1.106760 3 6 0 -3.361372 3.133711 1.241821 4 6 0 -2.645124 2.901237 -0.117175 5 1 0 -0.443135 3.235224 -0.432057 6 1 0 -2.458010 1.826562 -0.304431 7 6 0 -2.487508 5.513088 1.286094 8 1 0 -2.381961 6.121639 2.200616 9 1 0 -2.555252 6.223230 0.442503 10 6 0 -3.751349 4.629442 1.366289 11 1 0 -4.279324 4.794808 2.321185 12 1 0 -4.465361 4.888023 0.563917 13 1 0 -4.257290 2.488337 1.322422 14 1 0 -0.313864 5.245629 1.072732 15 6 0 -2.321714 2.846730 2.309572 16 1 0 -2.519858 2.082910 3.044246 17 6 0 -1.223314 3.614671 2.239968 18 1 0 -0.378208 3.580302 2.908606 19 6 0 -2.932293 4.520454 -1.800761 20 1 0 -2.907785 4.386580 -2.891612 21 1 0 -3.512289 5.382472 -1.441919 22 8 0 -3.465490 3.311371 -1.232202 23 8 0 -1.570394 4.636462 -1.352109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553681 0.000000 3 C 2.543856 2.604747 0.000000 4 C 1.557553 2.543758 1.553681 0.000000 5 H 1.106806 2.217155 3.365751 2.249323 0.000000 6 H 2.249279 3.365664 2.217115 1.106799 2.461775 7 C 2.531989 1.550708 2.535159 2.969136 3.510010 8 H 3.493063 2.183296 3.287285 3.976480 4.361353 9 H 2.778987 2.180711 3.291483 3.370007 3.762190 10 C 2.969282 2.535144 1.550737 2.532013 4.015243 11 H 3.976555 3.287120 2.183325 3.493110 4.972825 12 H 3.370448 3.291634 2.180815 2.779292 4.461167 13 H 3.513818 3.711600 1.107101 2.200455 4.264248 14 H 2.200536 1.107118 3.711616 3.513805 2.514523 15 C 2.843810 2.408155 1.517676 2.448809 3.346120 16 H 3.841341 3.446334 2.249681 3.268016 4.210141 17 C 2.448808 1.517713 2.408093 2.843704 2.809337 18 H 3.268024 2.249718 3.446285 3.841274 3.359065 19 C 2.353446 3.371031 3.371122 2.353463 3.117864 20 H 3.157938 4.342811 4.342889 3.157964 3.667361 21 H 2.943392 3.504518 3.504591 2.943373 3.879459 22 O 2.385558 3.491979 2.482578 1.443779 3.127405 23 O 1.443751 2.482413 3.492039 2.385606 2.020069 6 7 8 9 10 6 H 0.000000 7 C 4.015111 0.000000 8 H 4.972798 1.103551 0.000000 9 H 4.460723 1.104778 1.769551 0.000000 10 C 3.510010 1.544201 2.190428 2.196403 0.000000 11 H 4.361368 2.190422 2.318405 2.922714 1.103599 12 H 3.762450 2.196395 2.922524 2.333674 1.104752 13 H 2.514360 3.504649 4.181980 4.197691 2.200507 14 H 4.264265 2.200406 2.513273 2.525216 3.504592 15 C 2.809329 2.860850 3.277275 3.865390 2.472186 16 H 3.359045 3.854642 4.128202 4.890047 3.288911 17 C 3.346008 2.472256 2.762046 3.436498 2.860776 18 H 4.210081 3.288974 3.312804 4.219745 3.854545 19 C 3.117851 3.272893 4.344844 2.841450 3.273062 20 H 3.667354 4.347284 5.405340 3.822811 4.347447 21 H 3.879417 2.917069 3.884851 2.274608 2.917231 22 O 2.020008 3.485086 4.566823 3.480243 2.927658 23 O 3.127464 2.927402 3.935256 2.590060 3.485154 11 12 13 14 15 11 H 0.000000 12 H 1.769545 0.000000 13 H 2.513528 2.525295 0.000000 14 H 4.181716 4.197822 4.818258 0.000000 15 C 2.761771 3.436483 2.202127 3.363919 0.000000 16 H 3.312541 4.219677 2.479460 4.330827 1.078159 17 C 3.276968 3.865416 3.363856 2.202172 1.342036 18 H 4.127808 4.890043 4.330778 2.479493 2.161986 19 C 4.345135 2.842025 3.954666 3.954619 4.479843 20 H 5.405647 3.823371 4.814827 4.814812 5.455908 21 H 3.885183 2.275127 4.070949 4.070887 4.682002 22 O 3.935667 2.590678 2.798291 4.357387 3.750771 23 O 4.566888 3.480700 4.357403 2.798179 4.144337 16 17 18 19 20 16 H 0.000000 17 C 2.161985 0.000000 18 H 2.616724 1.078175 0.000000 19 C 5.439284 4.479792 5.439243 0.000000 20 H 6.379012 5.455859 6.378979 1.099308 0.000000 21 H 5.656651 4.681967 5.656620 1.099199 1.859794 22 O 4.548774 4.144310 5.172033 1.438555 2.054446 23 O 5.172045 3.750671 4.548678 1.438581 2.054538 21 22 23 21 H 0.000000 22 O 2.082217 0.000000 23 O 2.082199 2.315520 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 0.417885 -0.778733 -0.850604 2 6 0 -0.792835 -1.302385 -0.029708 3 6 0 -0.793006 1.302362 -0.029636 4 6 0 0.417782 0.778819 -0.850502 5 1 0 0.456221 -1.230806 -1.860149 6 1 0 0.456095 1.230970 -1.860004 7 6 0 -0.693996 -0.772162 1.424180 8 1 0 -1.540756 -1.159436 2.016499 9 1 0 0.224559 -1.166783 1.894357 10 6 0 -0.694220 0.772039 1.424250 11 1 0 -1.541292 1.158969 2.016437 12 1 0 0.224046 1.166891 1.894736 13 1 0 -0.818646 2.409108 -0.040930 14 1 0 -0.818455 -2.409150 -0.040936 15 6 0 -2.021160 0.670983 -0.659190 16 1 0 -2.801279 1.308294 -1.043476 17 6 0 -2.021060 -0.671053 -0.659261 18 1 0 -2.801149 -1.308429 -1.043547 19 6 0 2.294767 0.000063 0.336618 20 1 0 3.349654 0.000129 0.027278 21 1 0 2.119007 0.000041 1.421674 22 8 0 1.675437 1.157798 -0.251190 23 8 0 1.675445 -1.157722 -0.251164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948933 1.1848371 1.0821161 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 389.1763205430 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\exoproduct_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) = -0.113671513030 A.U. after 2 cycles NFock= 1 Conv=0.79D-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=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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 -- -1.16230 -1.10538 -1.04691 -0.97066 -0.95945 Alpha occ. eigenvalues -- -0.94986 -0.85910 -0.80713 -0.77379 -0.76133 Alpha occ. eigenvalues -- -0.66506 -0.64967 -0.63613 -0.61519 -0.56586 Alpha occ. eigenvalues -- -0.56243 -0.55615 -0.51825 -0.51799 -0.50283 Alpha occ. eigenvalues -- -0.49213 -0.48783 -0.47042 -0.46948 -0.43646 Alpha occ. eigenvalues -- -0.41416 -0.41379 -0.38131 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08033 0.11105 0.12193 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15437 0.16558 0.17453 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19607 0.20204 0.20288 0.20508 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.897364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122147 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122147 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.897362 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862241 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862247 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 4.256629 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866135 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859143 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256610 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866133 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859158 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860107 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860107 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.172517 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853454 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.172507 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853457 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.770464 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867836 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.888580 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.486824 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.486832 Mulliken charges: 1 1 C 0.102636 2 C -0.122147 3 C -0.122147 4 C 0.102638 5 H 0.137759 6 H 0.137753 7 C -0.256629 8 H 0.133865 9 H 0.140857 10 C -0.256610 11 H 0.133867 12 H 0.140842 13 H 0.139893 14 H 0.139893 15 C -0.172517 16 H 0.146546 17 C -0.172507 18 H 0.146543 19 C 0.229536 20 H 0.132164 21 H 0.111420 22 O -0.486824 23 O -0.486832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240394 2 C 0.017747 3 C 0.017746 4 C 0.240392 7 C 0.018093 10 C 0.018099 15 C -0.025971 17 C -0.025963 19 C 0.473120 22 O -0.486824 23 O -0.486832 APT charges: 1 1 C 0.263413 2 C -0.125261 3 C -0.125279 4 C 0.263447 5 H 0.093362 6 H 0.093357 7 C -0.254559 8 H 0.127458 9 H 0.132280 10 C -0.254524 11 H 0.127452 12 H 0.132264 13 H 0.124188 14 H 0.124185 15 C -0.194424 16 H 0.168840 17 C -0.194402 18 H 0.168832 19 C 0.477975 20 H 0.104459 21 H 0.041672 22 O -0.647386 23 O -0.647379 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356775 2 C -0.001075 3 C -0.001092 4 C 0.356804 7 C 0.005179 10 C 0.005193 15 C -0.025584 17 C -0.025570 19 C 0.624106 22 O -0.647386 23 O -0.647379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6025 Y= 0.0000 Z= 0.4157 Tot= 1.6556 N-N= 3.891763205430D+02 E-N=-7.019049193059D+02 KE=-3.769925529628D+01 Exact polarizability: 71.179 -0.001 75.884 6.266 0.001 53.330 Approx polarizability: 51.213 -0.002 61.837 7.415 0.001 38.403 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 --- -4.6214 -3.8725 -1.8649 -0.0025 0.0974 0.1778 Low frequencies --- 103.8940 155.7547 226.2675 Diagonal vibrational polarizability: 13.9989398 5.5490322 18.8877867 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 -- 103.8940 155.7547 226.2675 Red. masses -- 5.0764 2.3787 4.3505 Frc consts -- 0.0323 0.0340 0.1312 IR Inten -- 0.1650 15.2425 7.4748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 2 6 0.06 0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 3 6 -0.06 0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 5 1 -0.19 0.09 -0.08 -0.02 -0.01 -0.04 0.14 -0.02 -0.06 6 1 0.19 0.09 0.08 -0.02 0.01 -0.04 0.14 0.02 -0.06 7 6 0.08 0.14 0.04 0.05 0.00 0.00 0.21 0.00 -0.12 8 1 0.14 0.10 0.10 0.05 0.00 0.01 0.31 0.00 0.02 9 1 0.13 0.26 0.03 0.05 -0.01 -0.01 0.29 -0.01 -0.27 10 6 -0.08 0.14 -0.04 0.05 0.00 0.00 0.21 0.00 -0.12 11 1 -0.14 0.10 -0.10 0.05 0.00 0.01 0.32 0.01 0.03 12 1 -0.13 0.26 -0.03 0.05 0.01 -0.01 0.30 0.00 -0.28 13 1 -0.12 0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 14 1 0.12 0.03 0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 15 6 -0.02 -0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 16 1 -0.04 -0.14 -0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 17 6 0.02 -0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 18 1 0.04 -0.14 0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 19 6 0.00 -0.16 0.00 -0.20 0.00 0.21 -0.05 0.00 0.07 20 1 0.00 -0.05 0.00 -0.07 0.00 0.64 -0.08 0.00 -0.06 21 1 0.00 -0.42 0.00 -0.65 0.00 0.13 0.11 0.00 0.10 22 8 -0.06 -0.04 0.29 0.03 -0.03 -0.10 -0.12 0.02 0.18 23 8 0.06 -0.04 -0.29 0.03 0.03 -0.10 -0.12 -0.02 0.18 4 5 6 A A A Frequencies -- 230.5484 332.6533 349.4072 Red. masses -- 1.8275 4.4800 2.8147 Frc consts -- 0.0572 0.2921 0.2025 IR Inten -- 0.2265 0.6222 2.4512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.04 0.20 -0.06 -0.08 -0.01 0.02 2 6 0.00 0.01 -0.01 0.08 0.02 -0.02 -0.03 0.00 0.09 3 6 0.00 0.01 0.01 -0.08 0.02 0.02 -0.03 0.00 0.09 4 6 0.00 0.00 0.01 0.04 0.20 0.06 -0.08 0.01 0.02 5 1 0.02 0.01 -0.02 -0.03 0.33 -0.12 -0.12 0.00 0.02 6 1 -0.02 0.02 0.01 0.03 0.33 0.12 -0.12 0.00 0.02 7 6 0.17 -0.01 -0.02 -0.02 0.05 -0.01 0.12 0.00 0.07 8 1 0.40 -0.22 0.16 -0.10 0.07 -0.11 0.20 0.00 0.19 9 1 0.37 0.18 -0.24 -0.09 0.01 0.08 0.18 0.00 -0.05 10 6 -0.17 -0.01 0.02 0.02 0.05 0.01 0.12 0.00 0.07 11 1 -0.39 -0.22 -0.16 0.10 0.07 0.11 0.20 0.00 0.19 12 1 -0.36 0.18 0.23 0.09 0.01 -0.08 0.18 0.00 -0.05 13 1 0.03 0.01 0.03 -0.31 0.01 0.00 -0.06 0.00 0.14 14 1 -0.03 0.01 -0.03 0.31 0.01 0.00 -0.06 0.00 0.14 15 6 0.01 0.03 -0.02 -0.02 -0.17 0.01 0.10 0.00 -0.16 16 1 0.03 0.04 -0.05 -0.08 -0.22 0.02 0.25 0.00 -0.45 17 6 -0.01 0.03 0.02 0.02 -0.17 -0.01 0.10 0.00 -0.16 18 1 -0.03 0.04 0.05 0.08 -0.22 -0.02 0.25 0.00 -0.45 19 6 0.00 -0.02 0.00 0.00 -0.11 0.00 -0.08 0.00 -0.02 20 1 0.00 -0.06 0.00 0.00 -0.30 0.00 -0.09 0.00 -0.04 21 1 0.00 0.03 0.00 0.00 -0.02 0.00 -0.06 0.00 -0.02 22 8 0.04 -0.02 -0.05 0.20 -0.03 -0.09 -0.08 0.01 -0.01 23 8 -0.04 -0.02 0.05 -0.20 -0.03 0.09 -0.08 -0.01 -0.01 7 8 9 A A A Frequencies -- 371.7474 457.1597 534.4588 Red. masses -- 3.3996 4.1073 3.2030 Frc consts -- 0.2768 0.5058 0.5390 IR Inten -- 0.6529 2.3305 0.0187 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.03 0.00 0.00 -0.16 0.12 0.01 -0.05 2 6 0.07 0.03 -0.06 0.17 -0.03 0.01 0.14 0.06 -0.06 3 6 -0.07 0.03 0.06 0.17 0.03 0.01 -0.14 0.06 0.06 4 6 -0.08 -0.06 0.03 0.00 0.00 -0.16 -0.12 0.01 0.05 5 1 0.14 -0.05 -0.03 0.00 -0.03 -0.14 0.21 0.07 -0.07 6 1 -0.14 -0.05 0.03 0.00 0.03 -0.14 -0.21 0.07 0.07 7 6 0.02 0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 8 1 0.02 0.09 -0.10 -0.25 0.02 -0.19 -0.13 -0.01 -0.22 9 1 0.02 0.14 -0.05 -0.21 -0.02 0.28 -0.11 -0.05 0.13 10 6 -0.02 0.13 0.06 -0.07 0.00 0.03 0.00 0.00 0.03 11 1 -0.01 0.09 0.10 -0.25 -0.02 -0.19 0.13 -0.01 0.22 12 1 -0.02 0.14 0.05 -0.21 0.02 0.28 0.11 -0.05 -0.13 13 1 -0.02 0.03 -0.05 0.25 0.03 0.04 -0.14 0.06 0.11 14 1 0.02 0.03 0.05 0.25 -0.03 0.04 0.14 0.06 -0.11 15 6 -0.12 0.01 0.20 0.17 0.00 0.09 -0.02 0.07 -0.15 16 1 -0.29 -0.02 0.49 0.13 -0.02 0.13 0.07 -0.01 -0.46 17 6 0.12 0.01 -0.20 0.17 0.00 0.09 0.02 0.07 0.15 18 1 0.29 -0.02 -0.49 0.13 0.02 0.13 -0.07 -0.01 0.46 19 6 0.00 -0.03 0.00 -0.13 0.00 -0.06 0.00 -0.04 0.00 20 1 0.00 0.03 0.00 -0.16 0.00 -0.16 0.00 0.09 0.00 21 1 0.00 -0.02 0.00 -0.04 0.00 -0.04 0.00 -0.01 0.00 22 8 -0.05 -0.08 -0.04 -0.15 0.04 0.04 -0.08 -0.10 -0.05 23 8 0.05 -0.08 0.04 -0.15 -0.04 0.04 0.08 -0.10 0.05 10 11 12 A A A Frequencies -- 570.4698 622.2334 691.0554 Red. masses -- 4.4289 6.3784 7.2690 Frc consts -- 0.8492 1.4550 2.0453 IR Inten -- 0.1526 3.0282 0.0223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.09 0.10 0.04 -0.19 0.13 -0.07 0.12 2 6 0.09 0.05 0.15 0.02 0.35 0.02 0.00 0.04 -0.02 3 6 -0.09 0.05 -0.15 0.02 -0.35 0.02 0.00 -0.04 -0.02 4 6 0.00 0.07 -0.09 0.10 -0.04 -0.19 0.13 0.07 0.12 5 1 -0.11 0.02 0.10 0.09 -0.20 -0.07 -0.06 0.17 0.00 6 1 0.11 0.02 -0.10 0.09 0.20 -0.07 -0.06 -0.17 0.00 7 6 0.03 -0.17 0.18 0.01 0.04 0.20 0.01 0.00 0.00 8 1 0.01 -0.14 0.17 -0.03 -0.07 0.07 0.03 -0.01 0.02 9 1 -0.01 -0.11 0.28 -0.03 -0.09 0.16 0.02 -0.01 -0.03 10 6 -0.03 -0.17 -0.18 0.01 -0.04 0.20 0.01 0.00 0.00 11 1 -0.01 -0.14 -0.17 -0.03 0.07 0.07 0.03 0.01 0.02 12 1 0.01 -0.11 -0.28 -0.03 0.09 0.16 0.02 0.01 -0.03 13 1 -0.04 0.05 0.00 0.08 -0.33 0.06 -0.06 -0.04 -0.03 14 1 0.04 0.05 0.00 0.08 0.33 0.06 -0.06 0.04 -0.03 15 6 -0.18 0.12 0.02 -0.16 -0.01 -0.08 -0.04 0.00 -0.02 16 1 -0.37 0.00 0.21 0.01 0.17 -0.09 -0.07 0.03 0.10 17 6 0.18 0.12 -0.02 -0.16 0.01 -0.08 -0.04 0.00 -0.02 18 1 0.37 0.00 -0.21 0.01 -0.17 -0.09 -0.07 -0.03 0.10 19 6 0.00 -0.06 0.00 0.02 0.00 0.02 -0.23 0.00 -0.20 20 1 0.00 -0.06 0.00 0.02 0.00 0.01 -0.18 0.00 0.04 21 1 0.00 -0.04 0.00 0.04 0.00 0.02 -0.57 0.00 -0.24 22 8 0.01 -0.03 -0.01 0.00 0.00 0.02 0.05 0.38 0.02 23 8 -0.01 -0.03 0.01 0.00 0.00 0.02 0.05 -0.38 0.02 13 14 15 A A A Frequencies -- 748.8413 793.6103 826.8689 Red. masses -- 5.6981 1.2885 1.5247 Frc consts -- 1.8826 0.4781 0.6142 IR Inten -- 0.9740 19.1032 58.5873 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 2 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 3 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 4 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 5 1 0.05 0.18 0.21 -0.02 0.04 0.02 0.05 -0.08 -0.02 6 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 0.05 0.08 -0.02 7 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 8 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 9 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 10 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 11 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 12 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 13 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.02 -0.01 14 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.01 15 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 16 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 17 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 18 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 19 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 21 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 22 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.03 0.01 23 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.03 0.01 16 17 18 A A A Frequencies -- 895.0222 907.2366 924.2646 Red. masses -- 3.4162 2.5136 2.9627 Frc consts -- 1.6124 1.2189 1.4912 IR Inten -- 22.3773 19.2033 13.5047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 2 6 0.03 -0.06 -0.02 0.09 0.11 -0.02 0.03 0.25 0.00 3 6 -0.03 -0.06 0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 4 6 0.04 0.03 -0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 5 1 -0.10 -0.23 0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 6 1 0.10 -0.23 -0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 7 6 0.00 0.03 -0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 8 1 -0.02 -0.06 -0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 9 1 0.01 -0.01 -0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 10 6 0.00 0.03 0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 11 1 0.02 -0.06 0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 12 1 -0.01 -0.01 0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 13 1 -0.01 -0.07 0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 14 1 0.01 -0.07 -0.07 0.32 0.09 -0.18 0.03 0.21 0.06 15 6 -0.11 0.03 -0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 16 1 -0.09 -0.09 -0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 17 6 0.11 0.03 0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 18 1 0.09 -0.09 0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 19 6 0.00 -0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 -0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 21 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.02 0.05 0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 23 8 -0.02 0.05 -0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 19 20 21 A A A Frequencies -- 955.4774 965.2943 969.1386 Red. masses -- 1.5818 1.8174 2.3836 Frc consts -- 0.8508 0.9977 1.3190 IR Inten -- 0.1805 0.6534 8.4639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 0.01 0.03 0.01 0.07 -0.01 2 6 0.01 -0.02 0.00 0.03 -0.04 -0.02 -0.01 -0.08 -0.09 3 6 -0.01 -0.02 0.00 -0.03 -0.04 0.02 -0.01 0.08 -0.09 4 6 0.02 0.01 -0.02 -0.01 0.01 -0.03 0.01 -0.07 -0.01 5 1 -0.01 -0.01 0.03 0.11 -0.02 0.04 0.11 0.29 -0.12 6 1 0.01 -0.01 -0.03 -0.11 -0.02 -0.04 0.10 -0.29 -0.12 7 6 0.08 0.01 -0.03 0.10 0.00 0.06 0.01 -0.14 0.15 8 1 -0.11 -0.01 -0.27 -0.10 0.03 -0.18 0.01 -0.15 0.09 9 1 -0.07 0.02 0.23 -0.07 0.11 0.40 0.00 -0.17 0.09 10 6 -0.08 0.01 0.03 -0.10 0.00 -0.06 0.01 0.14 0.15 11 1 0.11 -0.01 0.27 0.10 0.03 0.18 0.01 0.15 0.09 12 1 0.07 0.02 -0.23 0.07 0.11 -0.40 0.00 0.17 0.09 13 1 0.00 -0.02 0.02 0.00 -0.03 0.03 0.08 0.07 -0.46 14 1 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.08 -0.07 -0.46 15 6 0.09 0.01 -0.10 0.04 0.01 0.11 -0.02 0.00 -0.01 16 1 -0.19 0.06 0.54 0.34 0.18 -0.22 -0.06 -0.10 -0.12 17 6 -0.09 0.01 0.10 -0.04 0.01 -0.11 -0.02 0.00 -0.01 18 1 0.19 0.06 -0.54 -0.34 0.18 0.22 -0.06 0.10 -0.11 19 6 0.00 -0.01 0.00 0.00 -0.08 0.00 0.03 0.00 -0.01 20 1 0.00 -0.01 0.00 0.00 -0.22 0.00 0.05 0.00 0.10 21 1 0.00 0.04 0.00 0.00 0.06 0.00 -0.09 0.00 -0.02 22 8 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 23 8 0.01 0.00 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 991.9625 994.7171 1035.7449 Red. masses -- 1.5923 1.8498 2.0495 Frc consts -- 0.9231 1.0784 1.2954 IR Inten -- 3.7340 44.7493 5.7713 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.02 -0.08 0.00 0.01 0.05 -0.04 0.06 2 6 0.00 0.00 -0.02 0.00 0.01 0.02 -0.04 0.09 -0.04 3 6 0.00 0.00 -0.02 0.00 0.01 -0.03 -0.04 -0.09 -0.04 4 6 0.05 0.05 0.02 0.08 0.00 -0.01 0.05 0.04 0.06 5 1 0.06 0.00 0.00 -0.36 0.09 -0.03 0.12 -0.23 0.14 6 1 0.06 0.00 0.00 0.36 0.09 0.03 0.12 0.23 0.14 7 6 0.00 -0.02 0.02 0.06 -0.01 -0.05 -0.01 -0.04 -0.01 8 1 0.01 -0.05 0.01 -0.08 -0.06 -0.24 -0.02 0.03 0.02 9 1 0.00 -0.02 0.00 -0.05 -0.03 0.12 -0.02 -0.23 -0.17 10 6 0.00 0.02 0.02 -0.06 -0.01 0.05 -0.01 0.04 -0.01 11 1 0.01 0.05 0.01 0.08 -0.06 0.24 -0.02 -0.03 0.02 12 1 0.00 0.02 0.00 0.05 -0.03 -0.12 -0.02 0.23 -0.17 13 1 -0.11 0.00 -0.07 0.02 0.00 -0.08 -0.38 -0.09 -0.26 14 1 -0.11 0.00 -0.07 -0.02 0.00 0.08 -0.39 0.09 -0.26 15 6 0.00 0.00 0.01 -0.02 0.00 0.05 0.09 -0.03 0.06 16 1 0.01 -0.01 -0.04 0.07 -0.01 -0.16 0.08 -0.08 0.00 17 6 0.00 0.00 0.01 0.02 0.00 -0.05 0.09 0.03 0.06 18 1 0.01 0.01 -0.04 -0.07 -0.01 0.16 0.08 0.07 0.00 19 6 -0.15 0.00 0.11 0.00 0.16 0.00 -0.04 0.00 -0.11 20 1 -0.31 0.00 -0.66 0.00 0.61 0.00 0.02 0.00 0.10 21 1 0.58 0.00 0.17 0.00 -0.18 0.00 -0.28 0.00 -0.12 22 8 0.02 -0.01 -0.04 0.02 -0.08 0.00 -0.03 -0.07 0.00 23 8 0.02 0.01 -0.04 -0.02 -0.08 0.00 -0.03 0.07 0.00 25 26 27 A A A Frequencies -- 1048.9815 1056.4522 1075.1687 Red. masses -- 2.2613 1.2747 2.3634 Frc consts -- 1.4660 0.8382 1.6097 IR Inten -- 5.2446 0.0142 20.0116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.05 -0.06 0.01 -0.04 0.09 -0.03 0.08 2 6 -0.08 0.05 0.01 -0.01 0.01 0.02 0.06 -0.01 -0.03 3 6 -0.08 -0.05 0.01 0.01 0.01 -0.02 -0.06 -0.01 0.03 4 6 -0.02 -0.09 -0.05 0.06 0.01 0.04 -0.09 -0.03 -0.08 5 1 -0.25 0.16 -0.09 -0.13 0.16 -0.09 -0.17 0.00 0.03 6 1 -0.25 -0.16 -0.09 0.13 0.16 0.09 0.17 0.00 -0.03 7 6 -0.02 0.02 -0.02 0.01 0.00 -0.02 -0.05 0.01 0.02 8 1 -0.03 0.29 0.15 -0.02 0.00 -0.05 0.05 -0.06 0.08 9 1 -0.04 -0.32 -0.26 -0.02 -0.06 -0.01 0.05 0.17 -0.01 10 6 -0.02 -0.02 -0.02 -0.01 0.00 0.02 0.05 0.01 -0.02 11 1 -0.03 -0.29 0.15 0.02 0.00 0.05 -0.05 -0.06 -0.08 12 1 -0.04 0.32 -0.26 0.02 -0.06 0.01 -0.05 0.17 0.01 13 1 -0.02 -0.05 -0.06 0.07 0.00 -0.09 -0.38 -0.02 0.17 14 1 -0.02 0.05 -0.06 -0.07 0.00 0.09 0.38 -0.02 -0.17 15 6 0.10 -0.01 0.04 -0.02 0.00 0.01 0.04 0.01 0.00 16 1 -0.04 -0.18 0.03 -0.03 -0.05 -0.05 0.12 0.19 0.12 17 6 0.10 0.01 0.04 0.02 0.00 -0.01 -0.04 0.01 0.00 18 1 -0.04 0.18 0.03 0.03 -0.05 0.05 -0.12 0.19 -0.12 19 6 0.10 0.00 0.13 0.00 0.01 0.00 0.00 0.19 0.00 20 1 0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 21 1 0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 22 8 -0.01 0.08 -0.03 -0.06 -0.03 0.00 0.07 -0.07 0.07 23 8 -0.01 -0.08 -0.03 0.06 -0.03 0.00 -0.07 -0.07 -0.07 28 29 30 A A A Frequencies -- 1085.2453 1089.9664 1093.2651 Red. masses -- 1.5627 1.2780 1.5834 Frc consts -- 1.0844 0.8946 1.1150 IR Inten -- 6.2682 1.9439 10.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 2 6 -0.02 -0.02 -0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 3 6 -0.02 0.02 -0.04 -0.01 0.03 0.03 -0.05 -0.01 -0.03 4 6 0.07 0.00 0.01 0.03 -0.05 0.00 0.08 0.00 0.05 5 1 0.27 0.43 -0.17 0.04 -0.27 0.15 -0.11 -0.20 0.05 6 1 0.27 -0.43 -0.17 0.04 0.27 0.15 0.11 -0.20 -0.05 7 6 -0.01 0.11 0.03 -0.01 -0.02 -0.01 -0.06 -0.01 -0.02 8 1 0.01 0.18 0.12 0.01 0.25 0.19 0.06 -0.20 0.00 9 1 -0.01 -0.05 -0.07 -0.02 -0.18 -0.13 0.04 0.12 -0.07 10 6 -0.01 -0.11 0.03 -0.01 0.02 -0.01 0.06 -0.01 0.02 11 1 0.01 -0.18 0.12 0.01 -0.25 0.19 -0.06 -0.20 0.00 12 1 -0.01 0.05 -0.07 -0.02 0.18 -0.13 -0.04 0.12 0.07 13 1 0.00 0.01 0.30 0.47 0.03 -0.05 -0.50 -0.03 -0.19 14 1 0.00 -0.01 0.30 0.47 -0.03 -0.05 0.50 -0.03 0.19 15 6 0.00 0.01 0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 16 1 -0.09 -0.15 -0.09 -0.06 -0.02 0.00 0.13 0.20 0.07 17 6 0.00 -0.01 0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 18 1 -0.09 0.15 -0.09 -0.06 0.03 0.00 -0.13 0.20 -0.07 19 6 -0.04 0.00 -0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 20 1 -0.03 0.00 -0.02 -0.08 0.00 -0.11 0.00 0.15 0.00 21 1 -0.11 0.00 -0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 22 8 -0.02 -0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 23 8 -0.02 0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 31 32 33 A A A Frequencies -- 1116.7901 1130.2642 1136.2318 Red. masses -- 1.5760 1.3600 1.1387 Frc consts -- 1.1581 1.0236 0.8662 IR Inten -- 0.9222 25.7073 0.1262 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.01 0.06 -0.03 -0.01 -0.01 0.00 -0.01 2 6 0.00 -0.01 0.09 0.03 -0.03 0.05 0.01 -0.01 -0.01 3 6 0.00 -0.01 -0.09 0.03 0.03 0.05 -0.01 -0.01 0.01 4 6 -0.10 0.01 -0.01 0.06 0.03 -0.01 0.01 0.00 0.01 5 1 0.10 0.19 -0.07 -0.04 0.19 -0.11 -0.04 -0.14 0.05 6 1 -0.10 0.19 0.07 -0.04 -0.19 -0.11 0.04 -0.14 -0.05 7 6 0.01 -0.02 -0.07 -0.02 -0.05 -0.02 0.07 0.00 0.00 8 1 0.00 -0.05 -0.07 0.03 0.22 0.22 -0.03 0.44 0.15 9 1 -0.04 -0.21 -0.10 -0.01 -0.11 -0.09 -0.04 -0.41 -0.14 10 6 -0.01 -0.02 0.07 -0.02 0.05 -0.02 -0.07 0.00 0.00 11 1 0.00 -0.05 0.07 0.03 -0.22 0.22 0.03 0.44 -0.15 12 1 0.04 -0.21 0.10 -0.01 0.10 -0.09 0.05 -0.41 0.14 13 1 0.01 -0.01 -0.55 -0.13 0.02 -0.05 -0.24 -0.01 0.06 14 1 -0.01 -0.01 0.55 -0.13 -0.02 -0.05 0.24 -0.01 -0.06 15 6 0.02 0.01 0.02 -0.04 0.00 -0.02 0.00 0.01 0.00 16 1 0.12 0.16 0.03 0.26 0.46 0.15 0.04 0.06 0.02 17 6 -0.02 0.01 -0.02 -0.04 0.00 -0.02 0.00 0.01 0.00 18 1 -0.12 0.16 -0.03 0.26 -0.46 0.15 -0.04 0.07 -0.02 19 6 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.00 20 1 0.00 -0.15 0.00 0.02 0.00 0.02 0.00 0.03 0.00 21 1 0.00 -0.13 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 22 8 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 23 8 -0.02 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1145.3919 1161.7038 1194.7496 Red. masses -- 2.7314 2.0780 1.7153 Frc consts -- 2.1112 1.6523 1.4426 IR Inten -- 116.0151 64.2419 4.3987 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.02 0.01 -0.11 0.05 -0.04 0.02 0.02 2 6 -0.02 -0.03 0.07 0.04 -0.01 -0.10 0.00 -0.03 -0.07 3 6 -0.02 0.03 0.07 0.04 0.01 -0.10 0.00 0.03 -0.07 4 6 0.19 0.00 0.02 0.01 0.11 0.05 -0.04 -0.02 0.02 5 1 -0.19 -0.14 0.06 -0.02 -0.21 0.09 0.26 -0.23 0.12 6 1 -0.19 0.14 0.06 -0.02 0.21 0.09 0.26 0.23 0.12 7 6 0.02 -0.01 -0.03 -0.01 0.00 0.05 0.00 0.13 0.05 8 1 0.03 0.05 0.03 -0.01 -0.16 -0.07 0.02 0.25 0.16 9 1 -0.01 0.30 0.27 0.00 -0.35 -0.27 0.00 0.23 0.14 10 6 0.02 0.01 -0.03 -0.01 -0.01 0.05 0.00 -0.13 0.05 11 1 0.03 -0.05 0.03 -0.01 0.16 -0.07 0.02 -0.25 0.16 12 1 -0.01 -0.29 0.27 0.00 0.35 -0.27 0.00 -0.23 0.14 13 1 0.02 0.01 -0.14 0.25 0.03 0.31 -0.04 0.01 -0.32 14 1 0.02 -0.01 -0.14 0.25 -0.03 0.31 -0.04 -0.01 -0.32 15 6 -0.03 0.00 -0.02 -0.02 0.02 0.01 0.01 0.00 0.01 16 1 -0.27 -0.32 -0.08 0.06 0.07 -0.06 0.16 0.21 0.05 17 6 -0.03 0.00 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.01 18 1 -0.27 0.32 -0.08 0.06 -0.07 -0.06 0.16 -0.21 0.05 19 6 0.10 0.00 0.06 0.11 0.00 0.07 0.04 0.00 0.03 20 1 0.05 0.00 0.02 0.08 0.00 0.08 0.02 0.00 0.02 21 1 -0.11 0.00 0.01 -0.02 0.00 0.03 0.02 0.00 0.02 22 8 -0.13 0.00 -0.06 -0.07 0.03 -0.05 -0.02 0.04 -0.03 23 8 -0.13 0.00 -0.06 -0.07 -0.03 -0.05 -0.02 -0.04 -0.03 37 38 39 A A A Frequencies -- 1210.5957 1213.0830 1218.3280 Red. masses -- 2.1931 1.4918 1.6188 Frc consts -- 1.8937 1.2934 1.4157 IR Inten -- 0.1162 1.9107 9.7927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 0.10 0.00 0.07 -0.02 0.03 0.10 0.00 2 6 0.04 0.02 -0.14 -0.07 -0.02 -0.03 -0.09 -0.01 0.04 3 6 -0.04 0.02 0.14 0.07 -0.02 0.03 -0.09 0.01 0.04 4 6 0.10 -0.07 -0.10 0.00 0.07 0.02 0.03 -0.10 0.00 5 1 0.26 0.36 -0.11 0.41 -0.35 0.17 0.50 -0.06 0.07 6 1 -0.26 0.36 0.11 -0.41 -0.35 -0.17 0.50 0.06 0.07 7 6 0.00 0.00 0.08 0.01 0.00 0.02 0.02 -0.05 -0.02 8 1 -0.01 -0.01 0.02 -0.03 -0.07 -0.08 -0.03 -0.22 -0.19 9 1 0.03 -0.12 -0.10 0.00 0.05 0.07 -0.01 -0.02 0.03 10 6 0.00 0.00 -0.08 -0.01 0.00 -0.02 0.02 0.05 -0.02 11 1 0.01 -0.01 -0.02 0.03 -0.07 0.08 -0.03 0.22 -0.19 12 1 -0.03 -0.12 0.10 0.00 0.05 -0.07 -0.01 0.02 0.03 13 1 -0.13 0.01 -0.41 -0.08 -0.02 -0.23 0.01 0.01 0.24 14 1 0.13 0.01 0.41 0.08 -0.02 0.23 0.01 -0.01 0.24 15 6 0.01 0.02 -0.02 -0.04 0.00 -0.01 0.02 0.01 0.00 16 1 -0.08 -0.09 0.00 -0.05 -0.04 -0.03 0.11 0.18 0.12 17 6 -0.01 0.02 0.02 0.04 0.00 0.01 0.02 -0.01 0.00 18 1 0.08 -0.09 0.00 0.05 -0.04 0.03 0.11 -0.18 0.12 19 6 0.00 0.01 0.00 0.00 0.05 0.00 0.02 0.00 0.02 20 1 0.00 0.03 0.00 0.00 0.20 0.00 -0.02 0.00 -0.08 21 1 0.00 -0.09 0.00 0.00 0.32 0.00 -0.06 0.00 0.00 22 8 0.00 0.01 0.01 0.03 -0.05 0.04 -0.03 0.03 -0.03 23 8 0.00 0.01 -0.01 -0.03 -0.05 -0.04 -0.03 -0.03 -0.03 40 41 42 A A A Frequencies -- 1230.8033 1241.3062 1262.7533 Red. masses -- 1.4896 1.7891 1.6016 Frc consts -- 1.3296 1.6242 1.5047 IR Inten -- 0.6252 2.9934 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.08 -0.08 0.01 -0.06 -0.03 0.02 2 6 -0.12 0.01 0.06 0.07 0.06 0.05 0.08 0.01 0.09 3 6 0.12 0.01 -0.06 0.07 -0.06 0.05 -0.08 0.01 -0.09 4 6 0.00 -0.05 0.00 -0.08 0.08 0.01 0.06 -0.03 -0.02 5 1 0.20 0.23 -0.11 0.51 0.08 -0.04 0.45 0.12 -0.04 6 1 -0.20 0.23 0.11 0.51 -0.08 -0.04 -0.45 0.12 0.04 7 6 0.02 0.00 -0.03 -0.02 -0.08 -0.05 -0.02 0.01 -0.05 8 1 -0.02 -0.05 -0.09 0.03 0.21 0.20 0.10 -0.01 0.12 9 1 -0.03 0.04 0.11 0.01 0.07 0.03 -0.06 -0.09 0.00 10 6 -0.02 0.00 0.03 -0.02 0.08 -0.05 0.02 0.01 0.05 11 1 0.02 -0.05 0.09 0.03 -0.21 0.20 -0.10 -0.01 -0.12 12 1 0.03 0.04 -0.11 0.01 -0.07 0.03 0.06 -0.09 0.00 13 1 -0.47 0.00 0.22 0.07 -0.04 -0.04 0.12 0.01 0.26 14 1 0.47 0.00 -0.22 0.07 0.04 -0.04 -0.12 0.01 -0.26 15 6 -0.02 0.02 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.02 16 1 -0.12 -0.18 -0.09 -0.16 -0.24 -0.07 0.10 0.12 0.04 17 6 0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.02 18 1 0.12 -0.18 0.09 -0.16 0.24 -0.07 -0.10 0.12 -0.05 19 6 0.00 0.01 0.00 0.04 0.00 0.03 0.00 -0.02 0.00 20 1 0.00 -0.12 0.00 0.05 0.00 0.10 0.00 0.34 0.00 21 1 0.00 -0.15 0.00 0.08 0.00 0.02 0.00 0.32 0.00 22 8 -0.01 0.01 0.00 -0.02 0.03 -0.02 0.03 -0.01 0.03 23 8 0.01 0.01 0.00 -0.02 -0.03 -0.02 -0.03 -0.01 -0.03 43 44 45 A A A Frequencies -- 1265.7624 1283.8444 1287.7146 Red. masses -- 1.9362 1.1901 1.1451 Frc consts -- 1.8277 1.1558 1.1187 IR Inten -- 3.3529 10.5802 2.1538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.01 0.01 0.01 0.00 0.03 0.02 0.01 2 6 0.14 -0.04 -0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.01 3 6 0.14 0.04 -0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 4 6 -0.01 -0.13 0.01 -0.01 0.01 0.00 0.03 -0.02 0.01 5 1 -0.02 -0.21 0.13 -0.08 -0.04 0.02 0.00 -0.04 0.03 6 1 -0.02 0.21 0.13 0.08 -0.04 -0.02 0.00 0.04 0.03 7 6 -0.02 -0.02 0.00 0.00 0.01 -0.05 0.00 -0.02 0.02 8 1 0.05 0.09 0.16 0.29 -0.06 0.34 -0.10 0.09 -0.07 9 1 0.00 -0.09 -0.08 -0.25 -0.09 0.35 0.09 0.09 -0.08 10 6 -0.02 0.02 0.00 0.00 0.01 0.05 0.00 0.02 0.02 11 1 0.05 -0.09 0.16 -0.29 -0.06 -0.34 -0.10 -0.09 -0.07 12 1 0.00 0.09 -0.08 0.25 -0.09 -0.35 0.09 -0.09 -0.08 13 1 -0.47 0.01 0.27 -0.02 -0.02 -0.11 -0.04 0.00 0.08 14 1 -0.47 -0.01 0.27 0.02 -0.02 0.11 -0.04 0.00 0.08 15 6 -0.05 -0.01 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 16 1 -0.10 -0.13 -0.10 -0.14 -0.22 -0.07 0.00 0.01 0.00 17 6 -0.05 0.01 -0.01 -0.05 0.04 -0.02 0.00 0.00 0.00 18 1 -0.10 0.12 -0.10 0.14 -0.23 0.07 0.00 -0.01 0.00 19 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 20 1 -0.05 0.00 -0.15 0.00 0.03 0.00 0.14 0.00 0.64 21 1 -0.12 0.00 -0.01 0.00 0.03 0.00 0.67 0.00 0.07 22 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 23 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 46 47 48 A A A Frequencies -- 1290.3938 1295.3914 1298.5165 Red. masses -- 1.5023 1.1766 1.5951 Frc consts -- 1.4739 1.1632 1.5847 IR Inten -- 4.2028 14.5867 11.3912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.03 2 6 -0.04 0.02 -0.03 -0.01 0.01 -0.03 -0.04 0.01 -0.03 3 6 0.04 0.02 0.03 -0.02 -0.01 -0.03 0.04 0.01 0.03 4 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.03 5 1 -0.01 0.01 0.00 -0.06 0.00 0.00 -0.25 0.12 -0.06 6 1 0.01 0.01 0.00 -0.06 0.00 0.00 0.25 0.12 0.06 7 6 0.01 0.06 0.02 0.01 -0.06 0.04 0.01 0.02 0.03 8 1 0.19 -0.33 0.04 -0.28 0.31 -0.16 -0.01 -0.08 -0.06 9 1 -0.21 -0.29 0.13 0.27 0.33 -0.18 -0.01 -0.05 -0.01 10 6 -0.01 0.06 -0.02 0.01 0.06 0.04 -0.01 0.02 -0.03 11 1 -0.19 -0.33 -0.04 -0.28 -0.31 -0.17 0.01 -0.08 0.06 12 1 0.21 -0.29 -0.13 0.27 -0.33 -0.18 0.01 -0.05 0.01 13 1 0.01 0.01 0.08 0.03 -0.01 0.11 -0.10 0.01 -0.01 14 1 -0.01 0.01 -0.08 0.03 0.01 0.11 0.10 0.01 0.01 15 6 -0.09 -0.06 -0.05 0.01 0.00 0.01 -0.02 -0.01 -0.01 16 1 0.19 0.34 0.10 0.02 0.02 0.00 0.01 0.02 0.01 17 6 0.09 -0.06 0.05 0.01 0.00 0.01 0.02 -0.01 0.01 18 1 -0.19 0.34 -0.10 0.02 -0.02 0.00 0.00 0.02 -0.01 19 6 0.00 0.02 0.00 0.02 0.00 0.02 0.00 -0.14 0.00 20 1 0.00 -0.14 0.00 -0.05 0.00 -0.23 0.00 0.63 0.00 21 1 0.00 -0.15 0.00 -0.24 0.00 -0.02 0.00 0.58 0.00 22 8 -0.02 0.00 -0.01 0.01 0.00 0.00 0.04 0.03 0.01 23 8 0.02 0.00 0.01 0.01 0.00 0.00 -0.04 0.03 -0.01 49 50 51 A A A Frequencies -- 1300.1498 1327.6408 1740.6963 Red. masses -- 1.4971 1.6366 8.4059 Frc consts -- 1.4911 1.6997 15.0065 IR Inten -- 25.1242 14.5929 0.0880 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 -0.01 0.00 2 6 0.05 -0.03 0.10 0.03 -0.06 0.03 0.00 0.04 0.00 3 6 0.05 0.03 0.10 -0.03 -0.06 -0.03 0.00 -0.04 0.00 4 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 0.01 0.00 5 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 0.01 0.00 6 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 -0.01 0.00 7 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 -0.01 0.00 8 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.22 0.00 0.01 0.01 9 1 0.14 -0.12 -0.40 -0.02 -0.36 -0.25 0.00 0.01 0.01 10 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 0.01 0.00 11 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 -0.01 0.01 12 1 0.14 0.12 -0.40 0.02 -0.36 0.25 0.00 -0.01 0.01 13 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 -0.21 0.01 -0.11 14 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 -0.21 -0.01 -0.11 15 6 -0.03 0.00 -0.02 0.07 0.05 0.04 0.04 0.58 0.02 16 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 -0.26 0.15 -0.13 17 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 0.04 -0.58 0.02 18 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 -0.26 -0.15 -0.13 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 21 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2655.7379 2665.7727 2687.7422 Red. masses -- 1.0902 1.0812 1.0921 Frc consts -- 4.5305 4.5271 4.6480 IR Inten -- 19.8291 0.1379 84.9487 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 0.00 0.00 0.00 -0.01 -0.02 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 7 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 8 1 0.00 0.00 0.00 0.35 0.18 -0.27 0.34 0.18 -0.27 9 1 0.01 -0.01 0.01 0.42 -0.19 0.24 0.42 -0.20 0.24 10 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 11 1 0.00 0.00 0.00 -0.35 0.18 0.27 0.34 -0.18 -0.27 12 1 0.01 0.01 0.01 -0.42 -0.19 -0.24 0.42 0.20 0.24 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.50 0.00 0.10 0.00 0.00 0.00 0.06 0.00 -0.02 21 1 -0.10 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 2693.1935 2699.5679 2702.0328 Red. masses -- 1.0671 1.0570 1.0528 Frc consts -- 4.5603 4.5384 4.5287 IR Inten -- 17.4800 55.5297 35.8069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 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 -0.02 0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 5 1 -0.01 0.28 0.65 -0.01 0.22 0.51 0.01 -0.17 -0.38 6 1 0.01 0.28 -0.64 -0.01 -0.23 0.51 0.01 0.17 -0.38 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 10 6 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 -0.01 0.00 0.01 -0.03 0.01 0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 13 1 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 14 1 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.01 20 1 0.00 0.00 0.00 0.49 0.00 -0.13 0.66 0.00 -0.18 21 1 0.00 0.00 0.00 -0.06 0.00 0.33 -0.07 0.00 0.41 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 -- 2717.2817 2718.7216 2745.7994 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6442 4.6523 4.6723 IR Inten -- 94.9777 2.9495 28.1708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 6 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.03 8 1 -0.03 -0.01 0.02 0.04 0.02 -0.03 -0.38 -0.17 0.26 9 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 0.38 -0.16 0.19 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.03 11 1 0.03 -0.01 -0.02 0.04 -0.02 -0.03 0.42 -0.19 -0.29 12 1 -0.03 -0.01 -0.01 -0.04 -0.02 -0.02 -0.42 -0.17 -0.21 13 1 -0.02 0.69 -0.01 -0.02 0.70 -0.01 0.00 -0.05 0.00 14 1 0.02 0.71 0.01 -0.02 -0.68 -0.01 0.00 -0.05 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.03 -0.02 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 -0.01 0.04 0.04 0.02 0.00 0.00 0.00 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 0.03 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 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 -- 2746.1926 2764.8957 2777.5523 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6437 4.8268 4.9295 IR Inten -- 41.8932 96.0911 89.2256 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 -0.01 0.01 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 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 7 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.43 0.19 -0.29 0.00 0.00 0.00 0.02 0.01 -0.01 9 1 -0.42 0.17 -0.21 0.00 0.00 0.00 -0.02 0.01 -0.01 10 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.02 -0.01 -0.01 12 1 -0.37 -0.15 -0.18 0.00 0.00 0.00 -0.02 -0.01 -0.01 13 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 14 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 15 6 0.00 0.00 0.00 0.04 -0.04 0.02 -0.04 0.04 -0.02 16 1 -0.03 0.02 -0.01 -0.50 0.42 -0.25 0.50 -0.42 0.25 17 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.04 -0.04 -0.02 18 1 -0.03 -0.02 -0.01 0.51 0.42 0.25 0.50 0.42 0.25 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 -0.01 0.00 0.00 21 1 0.00 0.00 0.02 0.00 0.00 0.00 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 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 -- 904.680551523.197721667.78883 X 0.99996 0.00000 0.00870 Y 0.00000 1.00000 0.00000 Z -0.00870 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05686 0.05193 Rotational constants (GHZ): 1.99489 1.18484 1.08212 Zero-point vibrational energy 484664.1 (Joules/Mol) 115.83750 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.48 224.10 325.55 331.71 478.61 (Kelvin) 502.72 534.86 657.75 768.97 820.78 895.25 994.27 1077.41 1141.83 1189.68 1287.74 1305.31 1329.81 1374.72 1388.84 1394.37 1427.21 1431.17 1490.20 1509.25 1520.00 1546.93 1561.42 1568.22 1572.96 1606.81 1626.20 1634.78 1647.96 1671.43 1718.98 1741.78 1745.35 1752.90 1770.85 1785.96 1816.82 1821.15 1847.16 1852.73 1856.59 1863.78 1868.27 1870.62 1910.18 2504.47 3821.01 3835.45 3867.06 3874.90 3884.07 3887.62 3909.56 3911.63 3950.59 3951.15 3978.06 3996.27 Zero-point correction= 0.184599 (Hartree/Particle) Thermal correction to Energy= 0.192918 Thermal correction to Enthalpy= 0.193862 Thermal correction to Gibbs Free Energy= 0.151644 Sum of electronic and zero-point Energies= 0.070927 Sum of electronic and thermal Energies= 0.079247 Sum of electronic and thermal Enthalpies= 0.080191 Sum of electronic and thermal Free Energies= 0.037972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.058 35.041 88.856 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.280 29.079 18.668 Vibration 1 0.605 1.946 3.380 Vibration 2 0.620 1.896 2.601 Vibration 3 0.650 1.801 1.908 Vibration 4 0.652 1.794 1.875 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.177319D-69 -69.751245 -160.608178 Total V=0 0.143922D+16 15.158128 34.902880 Vib (Bot) 0.443233D-83 -83.353367 -191.928221 Vib (Bot) 1 0.197384D+01 0.295312 0.679982 Vib (Bot) 2 0.129965D+01 0.113826 0.262093 Vib (Bot) 3 0.871878D+00 -0.059544 -0.137105 Vib (Bot) 4 0.854099D+00 -0.068492 -0.157708 Vib (Bot) 5 0.560766D+00 -0.251218 -0.578452 Vib (Bot) 6 0.528239D+00 -0.277169 -0.638206 Vib (Bot) 7 0.489154D+00 -0.310555 -0.715079 Vib (Bot) 8 0.372927D+00 -0.428377 -0.986374 Vib (Bot) 9 0.297991D+00 -0.525797 -1.210692 Vib (Bot) 10 0.269662D+00 -0.569180 -1.310586 Vib (V=0) 0.359754D+02 1.556006 3.582837 Vib (V=0) 1 0.253619D+01 0.404181 0.930661 Vib (V=0) 2 0.189251D+01 0.277038 0.637904 Vib (V=0) 3 0.150507D+01 0.177558 0.408841 Vib (V=0) 4 0.148969D+01 0.173096 0.398568 Vib (V=0) 5 0.125130D+01 0.097363 0.224187 Vib (V=0) 6 0.122735D+01 0.088968 0.204857 Vib (V=0) 7 0.119948D+01 0.078993 0.181888 Vib (V=0) 8 0.112376D+01 0.050673 0.116679 Vib (V=0) 9 0.108206D+01 0.034253 0.078870 Vib (V=0) 10 0.106808D+01 0.028605 0.065865 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542679D+06 5.734543 13.204273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016732 -0.000030963 0.000004071 2 6 0.000003660 0.000031283 0.000050341 3 6 -0.000040974 0.000042623 0.000020226 4 6 0.000044227 -0.000002617 -0.000033195 5 1 0.000005000 0.000005431 0.000011689 6 1 -0.000004713 -0.000011443 0.000014226 7 6 -0.000024205 -0.000011480 -0.000043957 8 1 0.000008319 0.000008331 0.000020657 9 1 -0.000000996 -0.000000968 -0.000008533 10 6 0.000007066 0.000008993 -0.000017374 11 1 -0.000001738 -0.000008873 0.000003765 12 1 -0.000000074 -0.000006665 -0.000017794 13 1 -0.000032286 0.000006168 -0.000003635 14 1 0.000005142 0.000017571 -0.000010136 15 6 0.000058884 -0.000052995 0.000004533 16 1 -0.000002546 0.000008330 0.000021218 17 6 0.000036709 -0.000046879 0.000013972 18 1 -0.000009140 0.000005375 0.000012854 19 6 -0.000037965 0.000063165 0.000056627 20 1 0.000001525 0.000001713 -0.000050466 21 1 0.000023717 -0.000036087 -0.000017621 22 8 -0.000018608 -0.000000794 -0.000000368 23 8 -0.000004273 0.000010780 -0.000031102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063165 RMS 0.000025156 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072871 RMS 0.000013309 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 --- 0.00304 0.00342 0.00345 0.01023 0.01400 Eigenvalues --- 0.01801 0.02106 0.02271 0.02287 0.03035 Eigenvalues --- 0.03080 0.03178 0.03335 0.03681 0.03890 Eigenvalues --- 0.04050 0.04118 0.04838 0.05031 0.05660 Eigenvalues --- 0.05790 0.06187 0.06267 0.06546 0.06943 Eigenvalues --- 0.07119 0.07351 0.07766 0.07931 0.08606 Eigenvalues --- 0.09082 0.09305 0.09599 0.09655 0.10125 Eigenvalues --- 0.14224 0.16040 0.18331 0.22469 0.23196 Eigenvalues --- 0.23602 0.24379 0.25010 0.25118 0.25241 Eigenvalues --- 0.25362 0.25402 0.25569 0.25908 0.26705 Eigenvalues --- 0.27439 0.28128 0.29569 0.29839 0.30206 Eigenvalues --- 0.30685 0.31721 0.33278 0.33304 0.34924 Eigenvalues --- 0.41826 0.46293 0.64358 Angle between quadratic step and forces= 60.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023954 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93603 0.00002 0.00000 0.00016 0.00016 2.93619 R2 2.94335 -0.00001 0.00000 -0.00007 -0.00007 2.94328 R3 2.09156 0.00000 0.00000 -0.00002 -0.00002 2.09154 R4 2.72829 0.00004 0.00000 0.00012 0.00012 2.72841 R5 2.93041 0.00001 0.00000 0.00000 0.00000 2.93041 R6 2.09215 0.00001 0.00000 0.00003 0.00003 2.09218 R7 2.86806 0.00005 0.00000 0.00007 0.00007 2.86813 R8 2.93603 0.00002 0.00000 0.00016 0.00016 2.93619 R9 2.93047 -0.00001 0.00000 -0.00005 -0.00005 2.93041 R10 2.09212 0.00002 0.00000 0.00007 0.00007 2.09218 R11 2.86799 0.00007 0.00000 0.00014 0.00014 2.86813 R12 2.09155 0.00001 0.00000 0.00000 0.00000 2.09154 R13 2.72835 0.00002 0.00000 0.00007 0.00007 2.72841 R14 2.08541 0.00002 0.00000 0.00009 0.00009 2.08550 R15 2.08773 0.00001 0.00000 0.00002 0.00002 2.08775 R16 2.91812 -0.00001 0.00000 -0.00008 -0.00008 2.91803 R17 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R18 2.08768 0.00001 0.00000 0.00007 0.00007 2.08775 R19 2.03743 0.00001 0.00000 0.00002 0.00002 2.03745 R20 2.53608 0.00001 0.00000 0.00001 0.00001 2.53609 R21 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R22 2.07739 0.00005 0.00000 0.00020 0.00020 2.07759 R23 2.07718 -0.00005 0.00000 -0.00021 -0.00021 2.07698 R24 2.71847 0.00002 0.00000 0.00006 0.00006 2.71853 R25 2.71852 0.00001 0.00000 0.00001 0.00001 2.71853 A1 1.91447 0.00001 0.00000 0.00005 0.00005 1.91452 A2 1.95116 -0.00001 0.00000 -0.00017 -0.00017 1.95099 A3 1.95079 0.00000 0.00000 0.00006 0.00006 1.95086 A4 1.99162 0.00000 0.00000 0.00012 0.00012 1.99173 A5 1.83644 -0.00001 0.00000 -0.00005 -0.00005 1.83639 A6 1.81452 0.00001 0.00000 0.00000 0.00000 1.81452 A7 1.90758 -0.00003 0.00000 -0.00017 -0.00017 1.90742 A8 1.92795 0.00001 0.00000 -0.00004 -0.00004 1.92791 A9 1.84550 0.00000 0.00000 -0.00008 -0.00008 1.84541 A10 1.93136 0.00000 0.00000 -0.00008 -0.00008 1.93128 A11 1.87366 0.00003 0.00000 0.00023 0.00023 1.87389 A12 1.97459 0.00000 0.00000 0.00014 0.00014 1.97472 A13 1.90759 -0.00002 0.00000 -0.00017 -0.00017 1.90742 A14 1.92785 0.00001 0.00000 0.00006 0.00006 1.92791 A15 1.84553 -0.00001 0.00000 -0.00012 -0.00012 1.84541 A16 1.93148 -0.00001 0.00000 -0.00020 -0.00020 1.93128 A17 1.87359 0.00002 0.00000 0.00030 0.00030 1.87389 A18 1.97459 0.00000 0.00000 0.00013 0.00013 1.97472 A19 1.91458 0.00000 0.00000 -0.00006 -0.00006 1.91452 A20 1.99156 0.00001 0.00000 0.00017 0.00017 1.99173 A21 1.83637 0.00000 0.00000 0.00002 0.00002 1.83639 A22 1.95111 0.00000 0.00000 -0.00012 -0.00012 1.95099 A23 1.95096 -0.00001 0.00000 -0.00011 -0.00011 1.95086 A24 1.81442 0.00001 0.00000 0.00010 0.00010 1.81452 A25 1.91169 -0.00001 0.00000 -0.00009 -0.00009 1.91160 A26 1.90697 0.00000 0.00000 -0.00003 -0.00003 1.90694 A27 1.91979 0.00001 0.00000 0.00001 0.00001 1.91981 A28 1.85896 0.00000 0.00000 0.00006 0.00006 1.85901 A29 1.92922 0.00000 0.00000 0.00003 0.00003 1.92925 A30 1.93617 0.00000 0.00000 0.00001 0.00001 1.93618 A31 1.91979 0.00001 0.00000 0.00002 0.00002 1.91981 A32 1.91164 -0.00001 0.00000 -0.00004 -0.00004 1.91160 A33 1.90710 -0.00001 0.00000 -0.00016 -0.00016 1.90694 A34 1.92916 0.00000 0.00000 0.00009 0.00009 1.92925 A35 1.93618 0.00000 0.00000 -0.00001 -0.00001 1.93618 A36 1.85892 0.00001 0.00000 0.00009 0.00009 1.85901 A37 2.07999 0.00001 0.00000 0.00005 0.00005 2.08004 A38 1.99982 -0.00001 0.00000 0.00000 0.00000 1.99982 A39 2.20328 -0.00001 0.00000 -0.00005 -0.00005 2.20322 A40 1.99985 -0.00001 0.00000 -0.00004 -0.00004 1.99982 A41 2.07997 0.00001 0.00000 0.00006 0.00006 2.08004 A42 2.20325 0.00000 0.00000 -0.00003 -0.00003 2.20322 A43 2.01663 0.00000 0.00000 -0.00005 -0.00005 2.01658 A44 1.87349 0.00001 0.00000 0.00003 0.00003 1.87353 A45 1.87359 0.00000 0.00000 -0.00006 -0.00006 1.87353 A46 1.91190 0.00000 0.00000 0.00005 0.00005 1.91196 A47 1.91184 0.00000 0.00000 0.00011 0.00011 1.91196 A48 1.87068 -0.00001 0.00000 -0.00010 -0.00010 1.87058 A49 1.91069 0.00001 0.00000 -0.00003 -0.00003 1.91066 A50 1.91067 0.00001 0.00000 -0.00001 -0.00001 1.91066 D1 -1.03544 -0.00001 0.00000 -0.00009 -0.00009 -1.03553 D2 3.11879 0.00001 0.00000 0.00015 0.00015 3.11893 D3 0.97652 0.00001 0.00000 0.00005 0.00005 0.97657 D4 3.02042 -0.00001 0.00000 -0.00015 -0.00015 3.02026 D5 0.89146 0.00001 0.00000 0.00008 0.00008 0.89154 D6 -1.25081 0.00000 0.00000 -0.00001 -0.00001 -1.25082 D7 0.99452 -0.00001 0.00000 -0.00008 -0.00008 0.99443 D8 -1.13444 0.00000 0.00000 0.00015 0.00015 -1.13429 D9 3.00648 0.00000 0.00000 0.00006 0.00006 3.00653 D10 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D11 -2.20459 0.00001 0.00000 0.00013 0.00013 -2.20446 D12 2.10109 -0.00001 0.00000 -0.00009 -0.00009 2.10100 D13 2.20450 0.00000 0.00000 -0.00004 -0.00004 2.20446 D14 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D15 -1.97754 -0.00001 0.00000 -0.00018 -0.00018 -1.97773 D16 -2.10098 0.00001 0.00000 -0.00001 -0.00001 -2.10100 D17 1.97767 0.00001 0.00000 0.00006 0.00006 1.97773 D18 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D19 -1.88093 0.00000 0.00000 0.00036 0.00036 -1.88057 D20 0.19588 0.00001 0.00000 0.00042 0.00042 0.19630 D21 2.29480 0.00001 0.00000 0.00052 0.00052 2.29533 D22 -3.12067 0.00001 0.00000 -0.00004 -0.00004 -3.12071 D23 -1.09051 0.00001 0.00000 -0.00003 -0.00003 -1.09055 D24 1.03879 0.00001 0.00000 -0.00003 -0.00003 1.03876 D25 -0.99377 -0.00001 0.00000 -0.00025 -0.00025 -0.99401 D26 1.03639 -0.00001 0.00000 -0.00024 -0.00024 1.03615 D27 -3.11749 0.00000 0.00000 -0.00024 -0.00024 -3.11773 D28 1.16870 0.00001 0.00000 0.00002 0.00002 1.16872 D29 -3.08433 0.00001 0.00000 0.00003 0.00003 -3.08430 D30 -0.95503 0.00001 0.00000 0.00003 0.00003 -0.95500 D31 -1.03107 0.00000 0.00000 -0.00002 -0.00002 -1.03109 D32 2.12533 0.00001 0.00000 0.00034 0.00034 2.12567 D33 1.00399 -0.00002 0.00000 -0.00015 -0.00015 1.00385 D34 -2.12280 -0.00001 0.00000 0.00022 0.00022 -2.12258 D35 3.13984 -0.00001 0.00000 0.00000 0.00000 3.13984 D36 0.01305 0.00001 0.00000 0.00036 0.00036 0.01341 D37 1.03545 0.00001 0.00000 0.00008 0.00008 1.03553 D38 -3.02044 0.00001 0.00000 0.00017 0.00017 -3.02026 D39 -0.99459 0.00001 0.00000 0.00016 0.00016 -0.99443 D40 -3.11869 -0.00001 0.00000 -0.00024 -0.00024 -3.11893 D41 -0.89139 -0.00001 0.00000 -0.00015 -0.00015 -0.89154 D42 1.13446 -0.00001 0.00000 -0.00017 -0.00017 1.13429 D43 -0.97645 -0.00001 0.00000 -0.00012 -0.00012 -0.97657 D44 1.25085 0.00000 0.00000 -0.00003 -0.00003 1.25082 D45 -3.00649 -0.00001 0.00000 -0.00005 -0.00005 -3.00653 D46 -1.03853 -0.00001 0.00000 -0.00023 -0.00023 -1.03876 D47 3.12104 -0.00001 0.00000 -0.00033 -0.00033 3.12071 D48 1.09087 -0.00001 0.00000 -0.00033 -0.00033 1.09054 D49 3.11779 0.00000 0.00000 -0.00006 -0.00006 3.11773 D50 0.99417 0.00000 0.00000 -0.00016 -0.00016 0.99401 D51 -1.03599 0.00000 0.00000 -0.00016 -0.00016 -1.03615 D52 0.95529 -0.00001 0.00000 -0.00030 -0.00030 0.95500 D53 -1.16833 -0.00001 0.00000 -0.00039 -0.00039 -1.16872 D54 3.08469 -0.00001 0.00000 -0.00039 -0.00039 3.08430 D55 -2.12532 -0.00001 0.00000 -0.00035 -0.00035 -2.12567 D56 1.03093 0.00001 0.00000 0.00016 0.00016 1.03109 D57 2.12282 0.00000 0.00000 -0.00024 -0.00024 2.12258 D58 -1.00411 0.00002 0.00000 0.00027 0.00027 -1.00385 D59 -0.01313 0.00000 0.00000 -0.00028 -0.00028 -0.01341 D60 -3.14007 0.00001 0.00000 0.00023 0.00023 -3.13984 D61 -0.19615 0.00000 0.00000 -0.00014 -0.00014 -0.19630 D62 1.88083 0.00000 0.00000 -0.00026 -0.00026 1.88057 D63 -2.29493 -0.00001 0.00000 -0.00040 -0.00040 -2.29533 D64 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D65 2.11300 -0.00001 0.00000 0.00016 0.00016 2.11317 D66 -2.11218 0.00000 0.00000 0.00033 0.00033 -2.11184 D67 -2.11339 0.00000 0.00000 0.00022 0.00022 -2.11317 D68 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D69 2.05776 0.00001 0.00000 0.00041 0.00041 2.05817 D70 2.11172 0.00000 0.00000 0.00013 0.00013 2.11185 D71 -2.05832 -0.00001 0.00000 0.00015 0.00015 -2.05817 D72 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D73 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D74 3.12562 -0.00002 0.00000 -0.00044 -0.00044 3.12518 D75 -3.12567 0.00002 0.00000 0.00049 0.00049 -3.12518 D76 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D77 2.33039 0.00000 0.00000 0.00029 0.00029 2.33068 D78 -1.75066 0.00000 0.00000 0.00028 0.00028 -1.75037 D79 0.32224 0.00000 0.00000 0.00039 0.00039 0.32263 D80 -2.33021 -0.00001 0.00000 -0.00047 -0.00047 -2.33068 D81 1.75081 0.00000 0.00000 -0.00044 -0.00044 1.75037 D82 -0.32212 0.00000 0.00000 -0.00051 -0.00051 -0.32263 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-9.701417D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5576 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1068 -DE/DX = 0.0 ! ! R4 R(1,23) 1.4438 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5507 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5537 -DE/DX = 0.0 ! ! R9 R(3,10) 1.5507 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5177 -DE/DX = 0.0001 ! ! R12 R(4,6) 1.1068 -DE/DX = 0.0 ! ! R13 R(4,22) 1.4438 -DE/DX = 0.0 ! ! R14 R(7,8) 1.1036 -DE/DX = 0.0 ! ! R15 R(7,9) 1.1048 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5442 -DE/DX = 0.0 ! ! R17 R(10,11) 1.1036 -DE/DX = 0.0 ! ! R18 R(10,12) 1.1048 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0782 -DE/DX = 0.0 ! ! R20 R(15,17) 1.342 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0782 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0993 -DE/DX = 0.0 ! ! R23 R(19,21) 1.0992 -DE/DX = 0.0 ! ! R24 R(19,22) 1.4386 -DE/DX = 0.0 ! ! R25 R(19,23) 1.4386 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.6913 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.793 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.7722 -DE/DX = 0.0 ! ! A4 A(4,1,5) 114.1113 -DE/DX = 0.0 ! ! A5 A(4,1,23) 105.2204 -DE/DX = 0.0 ! ! A6 A(5,1,23) 103.9646 -DE/DX = 0.0 ! ! A7 A(1,2,7) 109.2965 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.4632 -DE/DX = 0.0 ! ! A9 A(1,2,17) 105.7392 -DE/DX = 0.0 ! ! A10 A(7,2,14) 110.6585 -DE/DX = 0.0 ! ! A11 A(7,2,17) 107.3528 -DE/DX = 0.0 ! ! A12 A(14,2,17) 113.1356 -DE/DX = 0.0 ! ! A13 A(4,3,10) 109.2966 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.458 -DE/DX = 0.0 ! ! A15 A(4,3,15) 105.7411 -DE/DX = 0.0 ! ! A16 A(10,3,13) 110.6655 -DE/DX = 0.0 ! ! A17 A(10,3,15) 107.3488 -DE/DX = 0.0 ! ! A18 A(13,3,15) 113.1357 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.6976 -DE/DX = 0.0 ! ! A20 A(1,4,6) 114.108 -DE/DX = 0.0 ! ! A21 A(1,4,22) 105.2161 -DE/DX = 0.0 ! ! A22 A(3,4,6) 111.7902 -DE/DX = 0.0 ! ! A23 A(3,4,22) 111.782 -DE/DX = 0.0 ! ! A24 A(6,4,22) 103.9587 -DE/DX = 0.0 ! ! A25 A(2,7,8) 109.5317 -DE/DX = 0.0 ! ! A26 A(2,7,9) 109.2611 -DE/DX = 0.0 ! ! A27 A(2,7,10) 109.9961 -DE/DX = 0.0 ! ! A28 A(8,7,9) 106.5103 -DE/DX = 0.0 ! ! A29 A(8,7,10) 110.5361 -DE/DX = 0.0 ! ! A30 A(9,7,10) 110.9342 -DE/DX = 0.0 ! ! A31 A(3,10,7) 109.9956 -DE/DX = 0.0 ! ! A32 A(3,10,11) 109.5292 -DE/DX = 0.0 ! ! A33 A(3,10,12) 109.2686 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.5328 -DE/DX = 0.0 ! ! A35 A(7,10,12) 110.9351 -DE/DX = 0.0 ! ! A36 A(11,10,12) 106.5083 -DE/DX = 0.0 ! ! A37 A(3,15,16) 119.1746 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.581 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.2384 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.5832 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.1736 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.237 -DE/DX = 0.0 ! ! A43 A(20,19,21) 115.5445 -DE/DX = 0.0 ! ! A44 A(20,19,22) 107.3434 -DE/DX = 0.0 ! ! A45 A(20,19,23) 107.3487 -DE/DX = 0.0 ! ! A46 A(21,19,22) 109.5439 -DE/DX = 0.0 ! ! A47 A(21,19,23) 109.5405 -DE/DX = 0.0 ! ! A48 A(22,19,23) 107.182 -DE/DX = 0.0 ! ! A49 A(4,22,19) 109.4744 -DE/DX = 0.0 ! ! A50 A(1,23,19) 109.4733 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.3265 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.6933 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 55.9503 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 173.0572 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 51.0771 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -71.666 -DE/DX = 0.0 ! ! D7 D(23,1,2,7) 56.9817 -DE/DX = 0.0 ! ! D8 D(23,1,2,14) -64.9985 -DE/DX = 0.0 ! ! D9 D(23,1,2,17) 172.2585 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0032 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) -126.3137 -DE/DX = 0.0 ! ! D12 D(2,1,4,22) 120.3836 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) 126.3084 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.0021 -DE/DX = 0.0 ! ! D15 D(5,1,4,22) -113.3049 -DE/DX = 0.0 ! ! D16 D(23,1,4,3) -120.3776 -DE/DX = 0.0 ! ! D17 D(23,1,4,6) 113.312 -DE/DX = 0.0 ! ! D18 D(23,1,4,22) 0.0092 -DE/DX = 0.0 ! ! D19 D(2,1,23,19) -107.7692 -DE/DX = 0.0 ! ! D20 D(4,1,23,19) 11.2233 -DE/DX = 0.0 ! ! D21 D(5,1,23,19) 131.4825 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -178.8012 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) -62.4817 -DE/DX = 0.0 ! ! D24 D(1,2,7,10) 59.5182 -DE/DX = 0.0 ! ! D25 D(14,2,7,8) -56.9386 -DE/DX = 0.0 ! ! D26 D(14,2,7,9) 59.3809 -DE/DX = 0.0 ! ! D27 D(14,2,7,10) -178.6192 -DE/DX = 0.0 ! ! D28 D(17,2,7,8) 66.9615 -DE/DX = 0.0 ! ! D29 D(17,2,7,9) -176.7189 -DE/DX = 0.0 ! ! D30 D(17,2,7,10) -54.719 -DE/DX = 0.0 ! ! D31 D(1,2,17,15) -59.0758 -DE/DX = 0.0 ! ! D32 D(1,2,17,18) 121.7724 -DE/DX = 0.0 ! ! D33 D(7,2,17,15) 57.5246 -DE/DX = 0.0 ! ! D34 D(7,2,17,18) -121.6272 -DE/DX = 0.0 ! ! D35 D(14,2,17,15) 179.8996 -DE/DX = 0.0 ! ! D36 D(14,2,17,18) 0.7477 -DE/DX = 0.0 ! ! D37 D(10,3,4,1) 59.3269 -DE/DX = 0.0 ! ! D38 D(10,3,4,6) -173.0584 -DE/DX = 0.0 ! ! D39 D(10,3,4,22) -56.9857 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) -178.6877 -DE/DX = 0.0 ! ! D41 D(13,3,4,6) -51.0729 -DE/DX = 0.0 ! ! D42 D(13,3,4,22) 64.9997 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -55.9463 -DE/DX = 0.0 ! ! D44 D(15,3,4,6) 71.6684 -DE/DX = 0.0 ! ! D45 D(15,3,4,22) -172.2589 -DE/DX = 0.0 ! ! D46 D(4,3,10,7) -59.5032 -DE/DX = 0.0 ! ! D47 D(4,3,10,11) 178.8223 -DE/DX = 0.0 ! ! D48 D(4,3,10,12) 62.5024 -DE/DX = 0.0 ! ! D49 D(13,3,10,7) 178.6363 -DE/DX = 0.0 ! ! D50 D(13,3,10,11) 56.9618 -DE/DX = 0.0 ! ! D51 D(13,3,10,12) -59.3581 -DE/DX = 0.0 ! ! D52 D(15,3,10,7) 54.7342 -DE/DX = 0.0 ! ! D53 D(15,3,10,11) -66.9402 -DE/DX = 0.0 ! ! D54 D(15,3,10,12) 176.7398 -DE/DX = 0.0 ! ! D55 D(4,3,15,16) -121.7721 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) 59.068 -DE/DX = 0.0 ! ! D57 D(10,3,15,16) 121.6284 -DE/DX = 0.0 ! ! D58 D(10,3,15,17) -57.5315 -DE/DX = 0.0 ! ! D59 D(13,3,15,16) -0.7526 -DE/DX = 0.0 ! ! D60 D(13,3,15,17) -179.9125 -DE/DX = 0.0 ! ! D61 D(1,4,22,19) -11.2388 -DE/DX = 0.0 ! ! D62 D(3,4,22,19) 107.7638 -DE/DX = 0.0 ! ! D63 D(6,4,22,19) -131.4897 -DE/DX = 0.0 ! ! D64 D(2,7,10,3) -0.0083 -DE/DX = 0.0 ! ! D65 D(2,7,10,11) 121.0661 -DE/DX = 0.0 ! ! D66 D(2,7,10,12) -121.0188 -DE/DX = 0.0 ! ! D67 D(8,7,10,3) -121.0883 -DE/DX = 0.0 ! ! D68 D(8,7,10,11) -0.0139 -DE/DX = 0.0 ! ! D69 D(8,7,10,12) 117.9011 -DE/DX = 0.0 ! ! D70 D(9,7,10,3) 120.9926 -DE/DX = 0.0 ! ! D71 D(9,7,10,11) -117.933 -DE/DX = 0.0 ! ! D72 D(9,7,10,12) -0.018 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0029 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 179.0847 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.0877 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0059 -DE/DX = 0.0 ! ! D77 D(20,19,22,4) 133.5215 -DE/DX = 0.0 ! ! D78 D(21,19,22,4) -100.3053 -DE/DX = 0.0 ! ! D79 D(23,19,22,4) 18.4628 -DE/DX = 0.0 ! ! D80 D(20,19,23,1) -133.5113 -DE/DX = 0.0 ! ! D81 D(21,19,23,1) 100.3141 -DE/DX = 0.0 ! ! D82 D(22,19,23,1) -18.4562 -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,-1.37032019,3.7924837749,-0.1979478348|C,-1.22 95303011,4.6242529877,1.1067601027|C,-3.3613719855,3.1337111496,1.2418 207015|C,-2.6451243056,2.9012371599,-0.1171745974|H,-0.4431346432,3.23 52237304,-0.4320566046|H,-2.4580096202,1.8265622585,-0.3044313288|C,-2 .4875075351,5.5130880326,1.2860937459|H,-2.3819614036,6.1216385648,2.2 006156261|H,-2.5552522003,6.2232295618,0.4425031731|C,-3.7513493232,4. 6294420292,1.3662888236|H,-4.2793242687,4.7948079356,2.3211850625|H,-4 .465361229,4.8880225763,0.563916633|H,-4.2572897792,2.4883370759,1.322 421644|H,-0.3138638624,5.2456286653,1.072732005|C,-2.3217140327,2.8467 297948,2.3095720581|H,-2.5198576153,2.0829102299,3.044246135|C,-1.2233 14156,3.6146709554,2.2399677748|H,-0.3782080222,3.5803017211,2.9086057 556|C,-2.9322928678,4.520453571,-1.8007607428|H,-2.9077852527,4.386579 5482,-2.8916116648|H,-3.5122885656,5.3824716801,-1.4419192185|O,-3.465 4902778,3.311370966,-1.2322021679|O,-1.5703938628,4.636462321,-1.35210 8831||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136715|RMSD=7.880e-010 |RMSF=2.516e-005|ZeroPoint=0.1845988|Thermal=0.1929181|Dipole=-0.00281 09,0.0626579,0.6483185|DipoleDeriv=-0.0718293,0.0125851,0.1267699,0.01 31794,0.2271333,-0.2426608,0.1197593,-0.157607,0.6349346,-0.1875264,-0 .0819971,-0.0380277,-0.0643702,-0.0828261,0.036768,-0.061032,0.0287499 ,-0.1054299,-0.1440194,-0.0758892,-0.0138822,-0.0940873,-0.1206359,0.0 575343,0.0026412,0.0748244,-0.1111832,0.2285159,-0.0861429,0.2250338,- 0.0944106,-0.0639932,-0.1538511,0.1478046,-0.1184454,0.6258192,0.18288 59,-0.0536186,-0.0471786,-0.0509604,0.0815452,0.0137047,-0.0528459,0.0 183834,0.0156549,0.0598287,-0.0015759,-0.0004592,-0.0049578,0.2102314, 0.0379945,-0.0027283,0.0446875,0.0100112,-0.091703,0.0007473,-0.010662 3,-0.0106279,-0.3429029,-0.011155,0.0152969,0.0075789,-0.3290713,0.079 943,0.0018455,0.0193487,0.0053613,0.1501541,0.022393,0.0040916,0.03253 56,0.152277,0.0869828,0.0131666,-0.0140568,-0.0067827,0.1570606,-0.006 836,0.0005079,-0.0287692,0.1527959,-0.3167921,0.0704171,0.0088847,0.08 16717,-0.1195496,-0.0133142,-0.0182876,-0.0302734,-0.3272303,0.1393031 ,-0.0188432,-0.0254493,-0.0241055,0.086046,-0.0044419,-0.0294869,0.012 9986,0.1570076,0.1542009,-0.0300344,0.0129172,-0.0074782,0.0935067,0.0 150196,0.0272382,-0.0043631,0.1490855,0.180117,0.0814252,-0.0234971,0. 0552741,0.1209303,-0.0170126,0.0098644,0.0040744,0.0715153,0.17231,0.0 582889,0.0119739,0.084496,0.1290068,0.0055916,-0.0208322,-0.0162645,0. 0712393,-0.067272,-0.0256589,0.1554029,-0.0573904,-0.3071858,0.0540112 ,0.0684845,0.0261351,-0.2088147,0.0954669,0.0040593,-0.053394,0.027196 3,0.2220392,-0.0546293,-0.0751413,-0.0713686,0.1890143,-0.3180174,0.01 87067,-0.0957165,0.0474851,-0.0802705,-0.1393289,-0.0415054,-0.0646732 ,-0.1849192,0.2308602,-0.0090621,0.066651,-0.0319511,0.1053137,0.03905 24,0.0912011,0.0517608,0.1703223,0.7012387,0.1845593,0.1286659,0.17901 52,0.5441803,-0.2413736,0.0676359,-0.1541067,0.1885048,0.0482538,0.007 0843,-0.019125,0.0100609,0.0438733,0.0424977,0.0136662,-0.0044353,0.22 12504,0.018086,-0.0662145,0.0022658,-0.0679645,0.0691038,0.0027393,-0. 0170391,0.0303523,0.0378267,-0.5246884,-0.0262394,-0.1552687,-0.004925 7,-0.6179057,0.3192479,-0.0357695,0.2257181,-0.7995637,-0.6561857,0.02 23666,-0.2611875,0.0162445,-0.5048753,0.238039,-0.2135487,0.0925462,-0 .7810754|Polar=69.766942,9.1821597,62.0708061,4.7885322,-7.5141558,68. 5552189|HyperPolar=12.6580391,-3.0395272,0.9022229,-12.5214786,10.3600 13,2.1304126,8.3915929,7.611187,-8.6835591,47.7691534|PG=C01 [X(C9H12O 2)]|NImag=0||0.49069493,-0.01295698,0.40078365,0.01567539,0.00531457,0 .45006771,-0.05526876,-0.00607601,-0.00945582,0.47454347,-0.00665657,- 0.09168717,-0.05917664,0.03949911,0.47523861,-0.00302882,-0.05224121,- 0.11894421,-0.00937559,-0.02523423,0.43566397,-0.02206564,-0.00511704, 0.02260959,-0.00976097,-0.00422458,0.00053254,0.50458305,-0.01083784,0 .00382567,0.00946943,-0.00489949,-0.00645989,0.00002043,0.03122325,0.4 4893455,0.01840628,0.00794720,-0.00731109,0.00074716,0.00012751,-0.002 07829,0.01927040,-0.00337186,0.43193367,-0.12230543,-0.04663537,0.0087 5290,-0.00688787,-0.01385011,-0.01298393,-0.08252128,0.00888383,0.0465 9242,0.40149648,-0.04950960,-0.08781657,-0.00113728,-0.01941800,-0.015 69792,-0.01242356,0.00851179,-0.05729949,-0.01966645,0.01733300,0.4866 8591,0.00779255,-0.00199410,-0.04315595,-0.01552023,-0.01632824,-0.002 97058,0.05534292,-0.01605731,-0.12608251,-0.00727408,-0.01656613,0.453 33136,-0.15564659,0.07209763,0.03293747,0.00021300,0.00561519,0.006136 29,-0.00105779,-0.00092070,0.00005619,-0.02993064,0.00187253,0.0061291 6,0.19679035,0.07085106,-0.07519622,-0.02042912,0.01286638,-0.01061923 ,-0.01585358,-0.00121681,-0.00092553,-0.00016512,-0.01013614,0.0060440 4,0.00236947,-0.09339871,0.10142994,0.03650655,-0.02115900,-0.03761010 ,0.01478328,-0.01796415,-0.01280504,0.00004831,-0.00013669,-0.00007240 ,0.00440808,-0.00024021,0.00324861,-0.03435158,0.02107790,0.05916502,- 0.00123170,-0.02118903,-0.00267783,-0.00159377,-0.00099722,0.00032535, -0.00141927,0.01312340,0.01108183,-0.03741623,0.02524979,0.00646669,-0 .00014100,-0.00074913,-0.00014079,0.05131638,-0.00912564,-0.02340119,- 0.00258137,-0.00070567,-0.00035963,-0.00003306,0.00660347,-0.00895206, -0.01207405,0.02676332,-0.19657294,-0.03091374,-0.00044561,0.00031323, 0.00008364,-0.03799450,0.25002063,-0.00035299,-0.00083798,0.00399309,0 .00028416,0.00000928,-0.00010207,0.01050498,-0.02150449,-0.01284249,0. 00584392,-0.03439806,-0.03446180,0.00003659,0.00022691,0.00033517,-0.0 0518294,0.03152272,0.05605616,-0.00261842,0.01065412,0.01131576,-0.130 82355,0.04831910,0.01332966,0.00404221,-0.01314268,0.00078039,0.000320 08,0.00004697,-0.00052303,0.00014696,-0.00003076,-0.00020688,-0.000069 54,-0.00000419,0.00007224,0.42905929,0.01526875,-0.01735124,-0.0150898 6,0.05709190,-0.09340171,-0.00960209,-0.02058151,-0.03428346,0.0001798 7,-0.00003287,-0.00242536,-0.00100896,-0.00039274,-0.00074504,-0.00142 603,0.00002042,0.00018413,0.00008269,0.00646098,0.46192475,0.01695907, -0.01950319,-0.01046606,0.00948002,-0.00667549,-0.05488164,-0.00177020 ,-0.00036417,0.00320350,0.00015781,-0.00151972,-0.00124250,-0.00049533 ,-0.00132631,-0.00213039,-0.00004444,0.00010737,0.00006080,-0.00108571 ,0.00035422,0.42887396,-0.00209688,0.00187814,0.00030813,-0.00475358,0 .01698643,0.01748852,-0.00127911,-0.00053148,-0.00009234,-0.00014468,- 0.00006218,0.00003889,0.00010884,0.00021640,0.00039522,0.00000766,-0.0 0001583,-0.00000581,-0.03455224,-0.00911898,-0.01451875,0.05123002,0.0 0150665,-0.00096456,-0.00042478,0.01068508,-0.01570345,-0.01793079,-0. 00067116,-0.00065683,0.00005820,-0.00000943,0.00017049,-0.00013196,-0. 00000204,-0.00016458,-0.00023481,-0.00000539,-0.00002065,0.00002163,-0 .00929172,-0.08615467,-0.07990432,0.01166205,0.11286454,0.00009765,-0. 00024601,-0.00019944,0.00722416,-0.01065446,-0.00540097,0.00030239,0.0 0021385,0.00002146,-0.00002425,0.00005831,-0.00002165,0.00004660,-0.00 003053,-0.00001216,0.00000690,-0.00002629,0.00000354,-0.01451052,-0.08 297932,-0.15970578,0.01524519,0.10485659,0.18979895,0.00014565,0.00051 893,-0.00006289,-0.00950075,0.02069801,-0.01436380,-0.00139285,-0.0005 3337,0.00012553,0.00007559,0.00002033,-0.00002333,-0.00000609,-0.00006 094,-0.00012652,-0.00001938,0.00000666,-0.00000701,-0.03331648,0.00751 992,-0.00897317,0.00361312,0.00080547,-0.00278522,0.04995162,0.0004180 8,-0.00128568,-0.00055178,0.01493530,-0.01866013,0.01362936,-0.0004730 7,-0.00069009,0.00011102,-0.00012882,-0.00006719,-0.00007748,0.0000978 3,0.00003932,0.00016059,0.00002884,-0.00004423,0.00001017,0.00669751,- 0.10544582,0.08683922,-0.00063790,0.00662309,-0.00491115,-0.00965899,0 .13801622,0.00059708,-0.00111370,0.00105917,-0.00484855,0.00546584,0.0 0166283,-0.00005269,-0.00020216,-0.00001048,0.00024249,-0.00010147,0.0 0050254,-0.00003959,-0.00002166,-0.00010083,0.00000970,0.00000379,-0.0 0006088,-0.00886640,0.08878525,-0.13946553,-0.00303254,0.00850186,-0.0 2504117,0.01084054,-0.11036976,0.16464300,-0.00188264,0.00085439,0.001 13163,-0.04027989,-0.00402871,0.00351801,-0.06326643,0.03202102,0.0032 9754,-0.00541750,0.01556068,0.00898643,0.00014323,-0.00006228,-0.00010 584,-0.00054788,0.00001993,0.00127729,-0.14128576,-0.06212553,0.004651 61,-0.01048112,-0.01405264,-0.00619631,-0.00603620,-0.01121765,0.00611 498,0.46202257,0.00101752,-0.00004842,-0.00001534,0.00326537,0.0104277 4,-0.00138417,0.02281196,-0.16173692,-0.01146420,0.01167989,-0.0150562 5,-0.01661444,-0.00009581,-0.00004183,-0.00002507,0.00035431,0.0001522 4,-0.00046617,-0.05440644,-0.09867891,0.00311627,-0.01913409,-0.014581 15,-0.00673910,-0.01914870,-0.01690518,0.00894094,-0.00561984,0.428898 27,0.00137028,-0.00081979,-0.00141514,0.00446237,0.00145264,0.00281315 ,0.00240108,-0.00760186,-0.05407214,0.01144860,-0.02379089,-0.00995990 ,-0.00008724,0.00009055,0.00007392,0.00126218,-0.00013163,-0.00233293, 0.00574682,0.00437030,-0.05919443,-0.01620775,-0.01493410,-0.00063018, 0.01530371,0.01580491,-0.00238365,-0.00242705,0.00159180,0.42889447,0. 00011535,-0.00009201,0.00010485,-0.00113322,-0.00073994,0.00011969,-0. 00399515,0.01067333,0.01015550,0.00002892,0.00074769,0.00023083,-0.000 02362,0.00000385,-0.00001630,-0.00005537,0.00006107,0.00008621,-0.0221 8926,-0.00725996,0.02187876,-0.00014369,-0.00038481,0.00031763,-0.0012 9266,-0.00103385,0.00019045,-0.07275268,0.01240988,0.07200816,0.096116 06,-0.00016442,-0.00008585,-0.00006452,-0.00059057,-0.00081730,0.00020 769,0.01571015,-0.01696053,-0.02334581,0.00108950,-0.00308567,-0.00035 836,-0.00000170,0.00001099,0.00001268,0.00024036,-0.00002343,-0.000473 47,-0.01241206,0.00059286,0.01107158,-0.00077316,0.00028891,0.00034243 ,-0.00084384,-0.00059720,0.00014032,0.01284313,-0.03691167,-0.02246632 ,-0.01462034,0.05412031,-0.00004855,0.00005479,-0.00002536,-0.00017035 ,-0.00009735,0.00003739,0.00650948,-0.01072424,-0.00490040,0.00011382, -0.00006921,-0.00020413,0.00002483,-0.00001639,0.00000321,0.00000222,- 0.00005904,0.00001085,0.01104918,0.00404644,-0.00409673,-0.00028898,-0 .00010640,0.00097419,0.00018313,0.00016597,-0.00010991,0.07487450,-0.0 2350398,-0.17073420,-0.09504601,0.03135718,0.20364393,-0.00007304,-0.0 0008467,0.00013502,-0.00108218,-0.00058363,-0.00002101,-0.00708373,0.0 1376983,-0.00800013,-0.00068735,0.00072344,0.00064683,-0.00003137,0.00 003126,-0.00001157,0.00003857,0.00007394,-0.00012430,-0.02780252,-0.00 547576,-0.01760878,-0.00130613,-0.00105058,-0.00005382,-0.00014924,-0. 00033763,-0.00012116,-0.10634797,0.02646075,-0.08313485,0.00598089,-0. 00095083,0.00297613,0.13888989,0.00008146,0.00007923,0.00001328,-0.000 62779,-0.00098520,0.00003231,0.02076448,-0.02061009,0.01780490,0.00091 025,-0.00038691,-0.00012310,0.00001074,-0.00003381,0.00000763,-0.00006 331,-0.00000086,0.00017425,-0.01332875,0.00181617,-0.00803759,-0.00085 891,-0.00061289,-0.00001128,-0.00085761,0.00027137,-0.00025343,0.02711 729,-0.04229735,0.03047383,-0.00066906,0.00421314,-0.00076626,-0.03343 260,0.06136571,0.00005697,-0.00023104,0.00050446,0.00033757,0.00008742 ,-0.00002715,-0.00397747,0.00660720,0.00120079,0.00093880,-0.00092337, 0.00099531,-0.00001003,-0.00001211,-0.00005925,0.00002582,0.00001747,- 0.00010515,-0.00753760,-0.00243729,0.00066108,-0.00004350,-0.00001085, -0.00008003,0.00042265,0.00009381,0.00091613,-0.08504725,0.03110910,-0 .12959460,-0.00958737,0.00414393,-0.02499952,0.10444485,-0.03949533,0. 15235696,-0.00055555,0.00002103,0.00112425,0.00011443,0.00006337,0.000 06109,-0.14928959,-0.08261694,0.00967778,-0.01678391,-0.00806157,0.015 76247,-0.00013822,-0.00005758,-0.00000281,-0.00022586,0.00033710,0.000 30804,-0.00010111,0.00113338,0.00004387,0.00008542,-0.00002115,-0.0000 7569,0.00008218,-0.00001301,0.00007115,0.00374523,-0.00431572,-0.00028 064,0.00044598,0.00010611,-0.00022037,0.00048148,0.00018097,0.00014529 ,0.19088161,0.00027813,-0.00012598,-0.00054014,0.00017810,0.00006417,- 0.00004388,-0.08404807,-0.09385648,0.00776708,-0.00259479,0.00313951,0 .00368451,0.00001858,0.00012094,0.00003785,0.00048731,0.00041107,-0.00 041428,0.00064422,-0.00277396,-0.00022156,-0.00021524,-0.00014240,0.00 003493,-0.00022336,-0.00014337,-0.00002167,-0.01669594,-0.03193215,0.0 0045338,-0.00014021,-0.00061066,-0.00039384,-0.00002558,-0.00075768,0. 00032352,0.10255938,0.12219578,0.00134973,-0.00082470,-0.00209354,-0.0 0009930,-0.00005622,-0.00001056,0.01122282,0.00843562,-0.03549015,0.02 452869,0.01047127,-0.01059086,0.00021183,0.00024704,0.00003053,0.00048 188,0.00000324,-0.00012090,0.00002617,-0.00025474,0.00022379,-0.000009 64,-0.00000515,0.00002144,-0.00002923,-0.00001904,0.00000262,-0.000725 58,-0.00109119,0.00336126,-0.00010643,-0.00055404,0.00009069,0.0000193 8,0.00043005,0.00010054,-0.01356916,-0.00918340,0.04778941,-0.00493174 ,-0.00990119,-0.00874201,-0.15473692,-0.08267935,0.00447061,0.00015530 ,0.00017194,-0.00000399,-0.00005745,-0.00002899,-0.00004708,0.00060586 ,0.00016132,0.00021339,0.00004930,-0.00007150,-0.00003204,-0.03417540, -0.00260588,0.00302362,-0.00040998,0.00022300,0.00047580,-0.00062425,0 .00034530,-0.00031336,-0.00184274,0.00129995,0.00029202,-0.00018992,-0 .00011277,0.00001777,-0.00018962,-0.00012050,0.00001973,-0.00004338,0. 00001590,-0.00000540,0.19708322,-0.01539594,-0.01289335,-0.01211367,-0 .08121731,-0.08925723,0.00370550,0.00004940,0.00002996,-0.00007934,-0. 00024728,-0.00077179,-0.00130396,-0.00001306,-0.00046822,-0.00041167,- 0.00015227,-0.00009993,0.00003654,0.00980974,0.00632972,-0.00059189,0. 00048865,0.00032893,0.00001479,0.00053410,0.00028852,-0.00008132,0.001 78812,-0.00100624,-0.00019705,0.00008739,0.00013973,0.00006886,0.00008 272,0.00012838,-0.00008907,-0.00001877,-0.00004334,-0.00001382,0.10103 466,0.11703996,-0.01780142,-0.01848382,-0.00640514,0.00322755,0.002607 57,-0.03463711,0.00006975,0.00005701,-0.00001719,0.00015675,-0.0016334 3,-0.00194589,-0.00022875,-0.00044539,-0.00007311,-0.00029748,-0.00009 989,0.00006388,0.00388934,0.00034958,0.00301332,0.00057199,-0.00012528 ,0.00000731,-0.00038197,0.00009032,0.00015925,0.00030056,-0.00015041,0 .00019778,0.00002092,0.00000983,0.00001469,0.00003939,0.00002372,0.000 00261,0.00001735,-0.00000009,-0.00002716,-0.00546430,-0.00314619,0.046 73822,-0.00109112,-0.00138150,0.00140457,-0.00232103,-0.02442068,0.019 44610,-0.12587712,0.01181727,-0.06372144,0.00778618,0.00076338,-0.0093 1680,0.00001529,0.00026049,0.00006515,-0.00058464,-0.00009211,0.000355 07,-0.00184703,0.00024651,-0.00014135,0.00014128,-0.00011105,0.0000011 7,0.00014060,-0.00011228,-0.00009317,-0.01082120,0.02250840,-0.0109699 4,-0.00085025,0.00040752,0.00019886,-0.00011877,0.00077369,-0.00001963 ,-0.02674988,-0.00118198,-0.02045464,0.00010461,-0.00004958,-0.0002037 6,0.64359038,-0.00180467,-0.00084976,0.00135208,-0.02230729,-0.0300428 5,0.02392495,0.02527953,-0.06212633,0.02484210,-0.00096760,0.00333948, 0.00221662,0.00010523,0.00008490,0.00006544,0.00009458,-0.00026309,-0. 00049260,-0.00106505,-0.00557319,0.00371575,0.00010019,0.00005562,0.00 007280,0.00023327,-0.00000818,-0.00017632,0.02324108,-0.01793158,0.017 55136,0.00084425,-0.00043985,0.00003834,0.00070873,-0.00286189,-0.0003 3334,-0.00987509,0.00385938,-0.00792884,0.00020201,-0.00094875,0.00174 544,0.26803360,0.47471113,0.00182575,0.00295371,-0.00491408,0.01918002 ,0.02362114,-0.00659643,-0.07924373,0.01567793,-0.13324329,-0.01031792 ,0.00256943,-0.04226865,-0.00012962,0.00010972,0.00004996,-0.00031924, -0.00045869,-0.00078525,-0.00130680,0.00277961,-0.00023399,0.00011701, -0.00006370,-0.00012384,0.00006008,-0.00008547,-0.00002346,-0.00789662 ,0.01532743,-0.00064897,-0.00000756,-0.00021036,0.00012159,0.00001092, -0.00040234,-0.00011662,-0.01025413,-0.00184243,-0.00203179,-0.0004790 3,0.00169061,-0.00181971,0.05051916,-0.16609331,0.38341863,-0.00008638 ,0.00015569,-0.00024563,-0.00042055,-0.00360736,-0.00195587,0.00126232 ,0.00949906,-0.01670892,-0.00136515,0.00027060,-0.00002034,0.00000759, -0.00001907,0.00004007,0.00005485,0.00008114,0.00002843,-0.00008987,-0 .00017836,0.00032646,-0.00000436,0.00002179,-0.00001238,0.00006837,-0. 00004996,-0.00002763,-0.00071296,0.00049339,-0.00038113,0.00002009,0.0 0002369,-0.00008877,-0.00000339,0.00011443,-0.00000752,0.00007186,0.00 043361,-0.00062756,0.00007368,-0.00024043,0.00037754,-0.04159294,-0.02 216493,0.02558839,0.05299261,0.00011737,-0.00037178,0.00043027,-0.0035 8325,0.00288056,0.00347647,0.00219571,-0.00195487,0.01269550,0.0006366 5,-0.00014950,0.00002064,-0.00005418,0.00003517,-0.00001943,-0.0000334 5,0.00014345,-0.00006629,0.00012254,0.00061150,-0.00080639,0.00003190, -0.00011415,0.00001443,-0.00016888,0.00006159,0.00007968,-0.00033384,- 0.00037005,-0.00044011,0.00013260,-0.00007243,0.00002185,0.00004218,0. 00011961,0.00006770,0.00012261,0.00049202,-0.00016551,-0.00003282,-0.0 0025317,0.00017116,-0.02296390,-0.13289543,0.08923615,0.03899307,0.150 84827,-0.00016900,-0.00025121,-0.00024423,-0.00193135,0.00301947,0.002 89423,-0.00714628,0.01824800,-0.01827105,-0.00066455,0.00027332,-0.000 90449,0.00006933,0.00004182,-0.00004106,-0.00003245,-0.00000783,-0.000 06377,0.00010837,0.00004246,-0.00030329,-0.00001471,0.00004976,0.00004 360,-0.00005894,0.00006232,-0.00001442,-0.00090231,-0.00021386,-0.0012 5070,0.00000680,-0.00009116,0.00007553,-0.00009872,0.00028689,0.000052 14,-0.00027770,0.00006732,0.00001488,0.00009749,0.00004878,-0.00003379 ,0.02629634,0.08940662,-0.12515150,-0.02263404,-0.11913811,0.14300144, 0.00364536,0.00120582,-0.00289212,-0.05729621,0.00680979,-0.00851363,- 0.04644316,-0.01032358,-0.02516091,-0.00235664,-0.00168121,-0.00187277 ,-0.00022862,0.00002101,0.00029380,0.00018090,0.00004796,-0.00009795,- 0.00449597,0.02042220,-0.01367317,-0.00007668,0.00055245,-0.00012031,- 0.00199519,0.00142435,0.00039565,-0.00584165,0.00023145,-0.00298723,0. 00005641,0.00011197,-0.00009114,0.00006924,0.00026975,0.00017382,-0.00 103844,0.00050858,-0.00167129,-0.00157163,-0.01668019,0.01540699,-0.40 851212,-0.25150237,0.02892572,-0.00960462,-0.01525209,0.00608766,0.687 62961,0.00283942,0.00833442,0.00628379,-0.00671994,-0.12150951,0.06847 029,-0.01241789,0.00829562,-0.00984179,-0.00137087,-0.00013688,-0.0010 2190,-0.00020766,-0.00056935,-0.00050052,0.00018715,-0.00008736,-0.000 04639,0.02006227,-0.02469546,0.01614371,0.00012691,-0.00121489,-0.0001 0472,0.00149664,-0.00093930,-0.00017575,0.00154642,-0.00180728,0.00138 426,-0.00007946,0.00012717,0.00001606,-0.00007285,0.00007966,0.0000266 8,0.00024656,0.00003139,0.00066596,-0.00794546,-0.01793806,0.01813714, -0.23531704,-0.23017762,0.02372327,-0.02424516,-0.01810694,0.00942750, 0.25636286,0.43683017,-0.00297983,0.00748704,-0.04312283,0.00622165,0. 07875740,-0.14239213,-0.02465922,-0.00987448,-0.00081750,-0.00354295,- 0.00083692,-0.00436370,0.00050597,0.00012674,-0.00083505,-0.00008145,0 .00016419,0.00005654,-0.01260456,0.01244582,-0.00020660,0.00021008,-0. 00003317,0.00012472,0.00044594,-0.00022220,-0.00016294,-0.00178559,0.0 0226942,-0.00000718,0.00000928,-0.00015673,-0.00011086,0.00005638,-0.0 0011538,-0.00003985,-0.00151009,0.00088392,-0.00165684,0.00567031,0.01 138691,-0.00541010,0.01123977,0.01238379,-0.06385334,0.01656220,0.0156 0469,-0.00025131,0.09789748,-0.13023998,0.37720968,-0.00001015,0.00019 628,-0.00010046,0.00024890,0.00248745,-0.00797660,-0.00019303,-0.00368 344,-0.00212300,-0.00025322,0.00016332,-0.00033018,0.00015291,-0.00006 264,0.00003799,0.00000318,-0.00005846,0.00000433,-0.00027625,-0.000366 73,0.00048353,-0.00000305,0.00014106,0.00000803,0.00012967,-0.00000329 ,-0.00006765,0.00055442,-0.00006852,0.00057880,-0.00008761,0.00006329, -0.00000192,-0.00001663,-0.00013790,-0.00005717,-0.00033208,0.00008109 ,-0.00026963,0.00065091,-0.00003346,0.00031795,-0.03220853,-0.00915345 ,-0.01708022,-0.00060895,0.00005123,0.00089671,-0.15234693,0.00659163, -0.09084628,0.18454801,-0.00022747,-0.00146780,0.00007934,0.00984741,- 0.00101058,0.01826903,-0.00366695,0.00265799,0.00337522,0.00026374,-0. 00018254,0.00035440,0.00004279,0.00004828,-0.00006009,-0.00002700,0.00 002875,-0.00004635,0.00040594,-0.00066772,0.00013693,0.00004801,-0.000 03805,0.00009389,0.00004460,-0.00002599,0.00003144,-0.00045279,-0.0000 2878,-0.00056495,0.00005008,-0.00003183,0.00001689,-0.00001999,0.00014 573,0.00004580,-0.00013157,0.00010077,-0.00029285,0.00027691,-0.000009 84,0.00051141,-0.01819405,0.00143714,-0.00873108,0.00023376,-0.0008587 8,-0.00098744,0.00741242,-0.03740137,0.00099205,0.00385527,0.03739373, -0.00009313,0.00073734,-0.00094084,-0.01691026,0.01181838,-0.01819985, -0.00170159,0.00319482,0.00288928,0.00027930,0.00005434,-0.00026670,-0 .00000258,0.00002648,-0.00006666,-0.00006522,-0.00004995,-0.00003026,0 .00040240,0.00077200,-0.00138997,0.00008728,-0.00004327,0.00006439,-0. 00024574,0.00019750,0.00006468,-0.00012311,-0.00009777,-0.00030711,-0. 00003362,0.00003022,0.00004448,-0.00003716,0.00007933,-0.00001357,-0.0 0004584,-0.00008989,0.00001797,-0.00003934,0.00028917,-0.00006226,-0.0 0714496,-0.00178143,0.00280856,0.00065492,-0.00114482,-0.00007875,-0.0 9129946,0.00045464,-0.10988849,0.11614905,-0.01404454,0.12489532,-0.01 776160,0.02446773,-0.04364125,-0.00084528,-0.00169719,0.00191900,-0.00 119823,-0.00060967,-0.00015642,0.01639627,0.01509074,0.01313657,-0.001 38740,-0.00096479,0.00114006,-0.00436447,0.00098331,-0.00489132,0.0001 2114,-0.00016775,0.00028371,-0.00005581,0.00001618,-0.00012273,0.00066 976,-0.00026770,-0.00025990,-0.00050400,0.00015830,-0.00076548,0.00004 987,-0.00009073,0.00009751,-0.00031321,0.00034100,0.00177884,-0.000031 98,-0.00003028,0.00054953,-0.00034293,-0.00013444,-0.00042049,0.000262 90,-0.00081055,-0.00033482,-0.00016717,0.00013575,-0.00030054,-0.00045 664,0.00119224,0.00057612,0.00003792,-0.00032080,0.00013784,0.39593384 ,0.02295574,0.00146528,-0.00267488,-0.00078861,-0.00014269,-0.00065822 ,-0.00191908,0.00000098,-0.00205330,0.01646407,-0.02632512,0.03894364, 0.00035717,-0.00395242,0.00496851,-0.00007854,-0.00143943,0.00064771,- 0.00002481,-0.00046390,0.00063917,-0.00006142,0.00007264,-0.00005971,- 0.00017614,-0.00053430,-0.00186480,0.00004682,0.00011991,-0.00012623,- 0.00001277,-0.00001977,0.00009595,0.00018111,0.00062186,-0.00050284,-0 .00021385,-0.00025124,0.00028896,0.00003273,0.00000033,-0.00041865,0.0 0089783,-0.00064845,-0.00057149,-0.00026603,0.00010164,-0.00001911,-0. 00051374,0.00011656,0.00012321,0.00008706,-0.00007095,0.00027412,-0.03 820577,0.41867208,-0.03687846,0.00357656,-0.02336994,-0.00071727,0.002 27973,-0.00305323,-0.00194521,0.00133601,-0.00284096,0.00485700,0.0348 6537,-0.02973992,0.00012167,0.00126815,-0.00159469,-0.00099661,0.00023 275,-0.00113165,-0.00028346,-0.00011807,-0.00117254,-0.00000212,0.0000 1616,-0.00001989,0.00000568,-0.00086708,-0.00081840,0.00014791,0.00013 519,-0.00112953,-0.00001966,0.00001531,-0.00003307,0.00075892,-0.00042 064,-0.00098885,-0.00005278,0.00005067,0.00002426,-0.00000032,0.000080 16,0.00008358,0.00020900,-0.00011241,-0.00052106,-0.00007936,0.0000395 9,0.00001578,0.00005966,-0.00037563,-0.00056646,-0.00001725,0.00012099 ,-0.00001674,0.03138281,-0.03594873,0.46594088,-0.00341824,-0.00397554 ,-0.00089274,-0.00012587,0.00067617,-0.00054964,0.00033446,-0.00009434 ,0.00027074,-0.00270807,-0.00071948,0.00044246,0.00008037,0.00010916,- 0.00025934,0.00006527,-0.00002414,0.00008774,0.00000997,0.00001985,0.0 0018334,-0.00000074,-0.00000512,0.00001063,-0.00003616,-0.00001321,-0. 00010227,0.00001001,-0.00003089,0.00004326,0.00000698,0.00000443,-0.00 000277,0.00003780,0.00002691,-0.00001515,0.00003107,-0.00000102,-0.000 02088,0.00003129,0.00003077,0.00003615,-0.00010941,0.00005307,0.000054 29,0.00002079,-0.00000963,0.00002820,0.00004097,-0.00014554,-0.0002235 9,0.00000726,0.00003280,-0.00001736,-0.03541164,0.00082239,0.01011027, 0.04478735,-0.00055071,-0.00110841,0.00004806,0.00005219,0.00011635,-0 .00012537,0.00054206,-0.00030492,0.00043749,-0.00402747,-0.00160990,0. 00123305,-0.00004700,0.00003339,0.00001343,0.00013758,0.00007649,0.000 24388,-0.00003356,0.00001808,-0.00009879,0.00000651,0.00000503,-0.0000 0393,0.00005463,0.00002691,0.00004012,-0.00000248,0.00000428,-0.000198 55,-0.00000652,-0.00000119,-0.00001213,-0.00002505,-0.00003689,0.00010 929,0.00003093,0.00002172,-0.00003461,-0.00000395,0.00001944,0.0000074 7,-0.00007595,0.00008563,0.00022260,0.00003099,0.00000206,0.00000191,- 0.00000134,-0.00007457,0.00003024,-0.00001026,0.00000950,-0.00002793,0 .00050037,-0.03888083,-0.02972228,0.00197948,0.04506084,-0.00054435,-0 .00086726,-0.00106053,0.00004534,0.00010469,-0.00013997,-0.00018687,0. 00001151,-0.00017902,0.00138400,0.00030608,-0.00126987,-0.00010379,0.0 0005017,0.00018450,-0.00000988,0.00012369,0.00015658,0.00001428,0.0000 7312,0.00013935,-0.00001063,-0.00002599,-0.00002317,-0.00000551,-0.000 07429,-0.00008770,-0.00006255,0.00002261,0.00015303,0.00002592,-0.0000 0069,-0.00002466,0.00006259,-0.00002590,-0.00009773,0.00003676,0.00004 049,0.00001075,-0.00005220,-0.00002371,0.00001277,-0.00005740,-0.00004 259,-0.00000708,0.00001684,0.00002520,-0.00003913,0.00005569,0.0000557 2,0.00000275,-0.00003283,-0.00001282,-0.00003304,0.00654378,-0.0246241 9,-0.20397104,0.00011455,0.01904209,0.25827387,-0.00293650,0.00110068, 0.00286923,0.00013634,-0.00029520,0.00032607,-0.00020360,0.00004295,-0 .00017292,-0.00045127,-0.00163093,-0.00279953,-0.00013213,0.00054926,- 0.00066223,0.00038912,-0.00005545,0.00052418,-0.00006326,0.00008691,-0 .00038645,0.00001993,-0.00002801,0.00000127,0.00004588,-0.00023287,-0. 00014172,0.00003049,0.00001769,0.00021659,0.00001100,-0.00000059,0.000 02109,0.00009578,0.00003443,-0.00027925,0.00001387,0.00001289,-0.00001 542,-0.00002852,-0.00000798,0.00003763,-0.00002803,0.00004710,0.000003 11,0.00001595,-0.00000606,-0.00001581,0.00004617,0.00003880,0.00011598 ,-0.00001655,-0.00000965,-0.00001423,-0.07577489,0.07135734,0.03036153 ,0.00369012,0.00454536,0.00350391,0.10711078,-0.00055996,-0.00007022,0 .00214195,-0.00006276,-0.00009958,0.00009295,-0.00020015,0.00020696,-0 .00026230,-0.00002412,-0.00282007,-0.00174489,0.00008457,0.00018695,-0 .00037457,0.00040393,-0.00026729,0.00045771,0.00001303,-0.00001735,-0. 00014997,-0.00000690,0.00001741,-0.00002756,0.00006885,0.00015130,0.00 035010,0.00008537,-0.00006107,0.00027128,-0.00002230,0.00003017,-0.000 01310,-0.00020121,0.00012492,0.00027200,-0.00002508,-0.00003174,-0.000 02947,0.00002846,0.00001183,0.00000236,0.00005792,0.00000112,-0.000133 80,-0.00002112,-0.00000743,0.00002426,0.00002423,-0.00006453,-0.000049 47,0.00000538,0.00002447,0.00002225,0.07163707,-0.13444937,-0.04622415 ,0.00522375,-0.00142105,-0.00658234,-0.08850753,0.17837235,-0.00091668 ,0.00003329,0.00072638,0.00002158,0.00001876,0.00013035,0.00001546,-0. 00002215,0.00016368,0.00038294,0.00122525,0.00099309,-0.00001790,0.000 10735,-0.00029135,-0.00017708,0.00005739,-0.00035848,-0.00021013,0.000 04129,-0.00061584,-0.00001278,-0.00002912,-0.00004123,-0.00010640,-0.0 0037817,0.00012830,-0.00002708,0.00017744,-0.00066477,0.00002862,-0.00 000228,-0.00004506,0.00040752,-0.00003317,0.00010228,0.00001868,0.0000 0992,0.00001995,-0.00001329,-0.00001298,0.00001880,0.00002949,-0.00006 992,-0.00003156,-0.00001057,0.00002711,0.00001433,0.00004773,-0.000053 41,-0.00004019,-0.00001961,0.00001958,0.00001493,0.03346952,-0.0506701 5,-0.05877205,0.01099850,-0.01730141,-0.01070230,-0.03347830,0.0490548 7,0.06030834,-0.04267413,-0.00817671,-0.02338974,-0.00126449,-0.001205 35,0.00076150,0.00756509,-0.00306979,-0.00423774,-0.10923621,0.0104918 6,-0.08327515,-0.00038272,-0.00218373,0.00104723,-0.00348188,0.0135034 0,-0.00816725,0.00008115,-0.00019875,-0.00010470,0.00003052,0.00005068 ,0.00004602,-0.00016223,0.00007435,-0.00003138,0.00113251,0.00038052,0 .00090177,-0.00005768,-0.00011728,-0.00004183,-0.00038229,-0.00041680, -0.00101058,-0.00050711,-0.00012625,-0.00065805,0.00015883,-0.00010978 ,-0.00036156,0.00074561,0.00014398,0.00123081,0.00007363,-0.00007625,0 .00026619,0.00004810,-0.00032514,0.00019412,0.00005314,0.00006318,0.00 008181,-0.06949868,-0.06184597,0.00614501,0.00443808,-0.00109888,0.006 29770,0.00572791,0.00345999,-0.00308781,0.25545970,-0.00618231,0.00053 161,0.00239947,0.00007940,-0.00051277,-0.00008254,0.00215888,0.0036639 1,0.00754708,0.01360130,-0.05908650,0.03018147,-0.00011148,-0.00029674 ,0.00030323,0.02287142,-0.02012895,0.02603859,-0.00026917,0.00039060,- 0.00120523,0.00004529,-0.00008585,0.00006031,0.00001771,0.00006881,0.0 0075442,-0.00031801,-0.00043945,-0.00189360,-0.00001478,0.00014188,-0. 00009585,0.00018502,-0.00023293,0.00087290,0.00052959,0.00004404,-0.00 047664,-0.00002597,-0.00011939,0.00024162,-0.00155626,0.00117488,0.000 84458,0.00036975,-0.00017566,-0.00010650,0.00046891,-0.00011855,0.0000 2964,-0.00010324,-0.00002559,-0.00038678,-0.05440988,-0.17180125,0.056 32291,-0.00527434,-0.00697584,0.01493915,-0.00622120,-0.04117301,0.012 15148,0.08497773,0.31271325,-0.02901485,-0.00293081,-0.01509815,-0.001 11548,-0.00049655,0.00027924,-0.00917356,0.00564942,-0.04137792,-0.088 35681,0.03495681,-0.12985696,-0.00072882,-0.00141552,0.00020379,-0.011 43160,0.01394120,-0.00848854,0.00001023,-0.00096483,0.00060477,-0.0000 6703,0.00019135,0.00004618,0.00006010,0.00014281,-0.00069672,0.0000619 8,-0.00062521,-0.00163007,-0.00021442,0.00026653,0.00020814,-0.0001324 8,0.00038815,-0.00013604,-0.00077815,-0.00049058,0.00069611,0.00012863 ,0.00014273,-0.00039007,0.00249768,-0.00102197,-0.00373818,-0.00073337 ,0.00003410,-0.00003307,-0.00070422,0.00040461,-0.00027586,0.00022633, 0.00003044,0.00056881,0.00053643,0.05618710,-0.07130244,0.01171700,0.0 2866823,-0.02280795,0.00359874,0.00509292,0.00402196,0.10779864,-0.140 26682,0.27897852,-0.05794660,0.00243618,-0.00626889,0.00283947,0.00383 094,-0.00966501,-0.00089586,0.00003871,-0.00008441,-0.00758001,-0.0157 3424,0.00602643,-0.00915844,0.02387229,-0.02309534,-0.00095460,0.00011 190,-0.00055143,-0.00007424,0.00023490,0.00133019,0.00007106,-0.000031 40,0.00011813,-0.00039116,0.00015864,-0.00046419,0.00038271,-0.0002701 2,0.00120558,-0.00006040,0.00007814,-0.00006803,-0.00000620,-0.0001123 0,-0.00075149,-0.00015626,0.00006507,-0.00012786,0.00023161,0.00039466 ,0.00068978,-0.00007442,0.00056421,-0.00014521,-0.00000559,-0.00006713 ,0.00038938,0.00054744,-0.00184428,-0.00147187,-0.00003334,0.00047332, -0.00001880,-0.20535661,-0.00909425,-0.04316702,-0.01178199,-0.0019971 5,-0.01703527,-0.03769860,0.00853854,-0.00734244,-0.04786755,-0.050819 42,0.01581491,0.37596915,-0.00136196,-0.10029531,0.08726768,-0.0015026 6,0.00823875,0.00378407,-0.00131439,-0.00079776,-0.00056932,-0.0176001 0,-0.02988884,0.02524152,0.01538848,-0.01533454,0.01582121,-0.00190930 ,0.00033082,-0.00072599,0.00077226,0.00081052,-0.00171952,-0.00017430, 0.00002752,0.00003183,-0.00034735,-0.00020039,0.00128801,-0.00021391,0 .00023174,-0.00027922,0.00006570,-0.00000797,-0.00002481,0.00000129,-0 .00014942,0.00025847,0.00001916,0.00018843,0.00038818,-0.00026380,-0.0 0050768,0.00054856,-0.00031083,0.00001767,-0.00016340,0.00007151,0.000 03415,-0.00018551,0.00008075,0.00102723,-0.00115704,-0.00004154,-0.000 02687,-0.00028443,-0.01681188,-0.04219132,0.01344942,0.00131421,0.0049 3372,-0.00251479,0.01916202,0.00135527,0.00564907,-0.03419565,-0.01755 634,0.00211554,0.03917168,0.18976065,-0.00880911,0.09339779,-0.1399732 3,-0.00587122,0.00731401,-0.04124091,0.00102693,0.00093881,0.00019555, 0.01307836,0.02852593,-0.01976403,-0.01008074,0.01397358,-0.00760267,0 .00179435,0.00017818,0.00014750,0.00039003,-0.00044128,-0.00167561,-0. 00015579,0.00030802,0.00019372,-0.00027757,0.00024848,-0.00016238,0.00 093665,-0.00029897,0.00046156,-0.00015214,0.00012608,0.00005922,-0.000 21403,-0.00002993,-0.00063391,-0.00019944,-0.00011168,-0.00038282,0.00 078282,0.00060077,0.00050893,-0.00013911,0.00073805,-0.00028987,-0.000 06127,-0.00016489,0.00056785,-0.00026061,-0.00283345,-0.00339229,0.000 22078,0.00066186,-0.00007499,-0.04065896,0.01802408,-0.06502156,-0.032 01331,-0.00257292,-0.01849043,-0.00361358,-0.00219089,0.00492032,-0.00 040600,-0.00817295,0.01022392,0.08468337,-0.14821861,0.28142551||0.000 01673,0.00003096,-0.00000407,-0.00000366,-0.00003128,-0.00005034,0.000 04097,-0.00004262,-0.00002023,-0.00004423,0.00000262,0.00003320,-0.000 00500,-0.00000543,-0.00001169,0.00000471,0.00001144,-0.00001423,0.0000 2421,0.00001148,0.00004396,-0.00000832,-0.00000833,-0.00002066,0.00000 100,0.00000097,0.00000853,-0.00000707,-0.00000899,0.00001737,0.0000017 4,0.00000887,-0.00000376,0.00000007,0.00000666,0.00001779,0.00003229,- 0.00000617,0.00000363,-0.00000514,-0.00001757,0.00001014,-0.00005888,0 .00005299,-0.00000453,0.00000255,-0.00000833,-0.00002122,-0.00003671,0 .00004688,-0.00001397,0.00000914,-0.00000537,-0.00001285,0.00003797,-0 .00006317,-0.00005663,-0.00000152,-0.00000171,0.00005047,-0.00002372,0 .00003609,0.00001762,0.00001861,0.00000079,0.00000037,0.00000427,-0.00 001078,0.00003110|||@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:31:15 2018.