Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6256. 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 21-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\P roduct\Endo\6-31G\MIN(6-31G).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.724 -1.30236 0.09892 C 2.04026 -0.77324 -0.5365 C 2.04025 0.77333 -0.53642 C 0.72394 1.30236 0.09894 C 0.60058 0.67066 1.46975 C 0.60067 -0.6707 1.46973 H 0.70702 -2.40844 0.14457 H 2.90173 -1.15587 0.03909 H 2.90166 1.15593 0.0393 H 0.70695 2.40844 0.14459 H 0.52265 1.30957 2.33473 H 0.52275 -1.30962 2.33471 C -0.42768 -0.7794 -0.80253 C -0.42766 0.77934 -0.80257 H -0.40478 -1.23367 -1.81071 H -0.40486 1.2336 -1.81075 H 2.15647 -1.16531 -1.5606 H 2.15653 1.1655 -1.56047 C -2.32572 0.00002 0.3353 O -1.72261 -1.15206 -0.28335 O -1.72268 1.15207 -0.28335 H -3.38858 -0.0001 0.05905 H -2.1071 -0.00017 1.41237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5544 estimate D2E/DX2 ! ! R2 R(1,6) 1.5144 estimate D2E/DX2 ! ! R3 R(1,7) 1.1071 estimate D2E/DX2 ! ! R4 R(1,13) 1.5532 estimate D2E/DX2 ! ! R5 R(2,3) 1.5466 estimate D2E/DX2 ! ! R6 R(2,8) 1.1045 estimate D2E/DX2 ! ! R7 R(2,17) 1.1027 estimate D2E/DX2 ! ! R8 R(3,4) 1.5544 estimate D2E/DX2 ! ! R9 R(3,9) 1.1045 estimate D2E/DX2 ! ! R10 R(3,18) 1.1027 estimate D2E/DX2 ! ! R11 R(4,5) 1.5144 estimate D2E/DX2 ! ! R12 R(4,10) 1.1071 estimate D2E/DX2 ! ! R13 R(4,14) 1.5532 estimate D2E/DX2 ! ! R14 R(5,6) 1.3414 estimate D2E/DX2 ! ! R15 R(5,11) 1.0782 estimate D2E/DX2 ! ! R16 R(6,12) 1.0782 estimate D2E/DX2 ! ! R17 R(13,14) 1.5587 estimate D2E/DX2 ! ! R18 R(13,15) 1.106 estimate D2E/DX2 ! ! R19 R(13,20) 1.444 estimate D2E/DX2 ! ! R20 R(14,16) 1.106 estimate D2E/DX2 ! ! R21 R(14,21) 1.4442 estimate D2E/DX2 ! ! R22 R(19,20) 1.4401 estimate D2E/DX2 ! ! R23 R(19,21) 1.44 estimate D2E/DX2 ! ! R24 R(19,22) 1.0982 estimate D2E/DX2 ! ! R25 R(19,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.2778 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.71 estimate D2E/DX2 ! ! A3 A(2,1,13) 106.0225 estimate D2E/DX2 ! ! A4 A(6,1,7) 112.2178 estimate D2E/DX2 ! ! A5 A(6,1,13) 108.9371 estimate D2E/DX2 ! ! A6 A(7,1,13) 110.4223 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.8994 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.2396 estimate D2E/DX2 ! ! A9 A(1,2,17) 110.3551 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.2685 estimate D2E/DX2 ! ! A11 A(3,2,17) 110.83 estimate D2E/DX2 ! ! A12 A(8,2,17) 106.1775 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.8993 estimate D2E/DX2 ! ! A14 A(2,3,9) 110.2693 estimate D2E/DX2 ! ! A15 A(2,3,18) 110.8294 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.2383 estimate D2E/DX2 ! ! A17 A(4,3,18) 110.3548 estimate D2E/DX2 ! ! A18 A(9,3,18) 106.179 estimate D2E/DX2 ! ! A19 A(3,4,5) 107.2771 estimate D2E/DX2 ! ! A20 A(3,4,10) 111.7072 estimate D2E/DX2 ! ! A21 A(3,4,14) 106.0227 estimate D2E/DX2 ! ! A22 A(5,4,10) 112.2192 estimate D2E/DX2 ! ! A23 A(5,4,14) 108.937 estimate D2E/DX2 ! ! A24 A(10,4,14) 110.424 estimate D2E/DX2 ! ! A25 A(4,5,6) 114.6524 estimate D2E/DX2 ! ! A26 A(4,5,11) 119.0061 estimate D2E/DX2 ! ! A27 A(6,5,11) 126.3415 estimate D2E/DX2 ! ! A28 A(1,6,5) 114.6534 estimate D2E/DX2 ! ! A29 A(1,6,12) 119.0071 estimate D2E/DX2 ! ! A30 A(5,6,12) 126.3395 estimate D2E/DX2 ! ! A31 A(1,13,14) 109.6763 estimate D2E/DX2 ! ! A32 A(1,13,15) 112.0482 estimate D2E/DX2 ! ! A33 A(1,13,20) 111.676 estimate D2E/DX2 ! ! A34 A(14,13,15) 114.2493 estimate D2E/DX2 ! ! A35 A(14,13,20) 104.9563 estimate D2E/DX2 ! ! A36 A(15,13,20) 103.9038 estimate D2E/DX2 ! ! A37 A(4,14,13) 109.6778 estimate D2E/DX2 ! ! A38 A(4,14,16) 112.0541 estimate D2E/DX2 ! ! A39 A(4,14,21) 111.6714 estimate D2E/DX2 ! ! A40 A(13,14,16) 114.2505 estimate D2E/DX2 ! ! A41 A(13,14,21) 104.956 estimate D2E/DX2 ! ! A42 A(16,14,21) 103.8989 estimate D2E/DX2 ! ! A43 A(20,19,21) 106.2654 estimate D2E/DX2 ! ! A44 A(20,19,22) 107.289 estimate D2E/DX2 ! ! A45 A(20,19,23) 109.7291 estimate D2E/DX2 ! ! A46 A(21,19,22) 107.2965 estimate D2E/DX2 ! ! A47 A(21,19,23) 109.7465 estimate D2E/DX2 ! ! A48 A(22,19,23) 116.0441 estimate D2E/DX2 ! ! A49 A(13,20,19) 108.8787 estimate D2E/DX2 ! ! A50 A(14,21,19) 108.8753 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.746 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 66.3549 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -177.2707 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -178.1179 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -57.017 estimate D2E/DX2 ! ! D6 D(7,1,2,17) 59.3574 estimate D2E/DX2 ! ! D7 D(13,1,2,3) 61.5446 estimate D2E/DX2 ! ! D8 D(13,1,2,8) -177.3545 estimate D2E/DX2 ! ! D9 D(13,1,2,17) -60.9801 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.6612 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -122.3478 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -179.2797 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 0.7114 estimate D2E/DX2 ! ! D14 D(13,1,6,5) -56.6893 estimate D2E/DX2 ! ! D15 D(13,1,6,12) 123.3018 estimate D2E/DX2 ! ! D16 D(2,1,13,14) -61.3916 estimate D2E/DX2 ! ! D17 D(2,1,13,15) 66.5904 estimate D2E/DX2 ! ! D18 D(2,1,13,20) -177.3086 estimate D2E/DX2 ! ! D19 D(6,1,13,14) 53.7729 estimate D2E/DX2 ! ! D20 D(6,1,13,15) -178.245 estimate D2E/DX2 ! ! D21 D(6,1,13,20) -62.1441 estimate D2E/DX2 ! ! D22 D(7,1,13,14) 177.4373 estimate D2E/DX2 ! ! D23 D(7,1,13,15) -54.5807 estimate D2E/DX2 ! ! D24 D(7,1,13,20) 61.5202 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -0.0049 estimate D2E/DX2 ! ! D26 D(1,2,3,9) 120.4749 estimate D2E/DX2 ! ! D27 D(1,2,3,18) -122.2474 estimate D2E/DX2 ! ! D28 D(8,2,3,4) -120.4858 estimate D2E/DX2 ! ! D29 D(8,2,3,9) -0.006 estimate D2E/DX2 ! ! D30 D(8,2,3,18) 117.2717 estimate D2E/DX2 ! ! D31 D(17,2,3,4) 122.2384 estimate D2E/DX2 ! ! D32 D(17,2,3,9) -117.2818 estimate D2E/DX2 ! ! D33 D(17,2,3,18) -0.0041 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 54.7522 estimate D2E/DX2 ! ! D35 D(2,3,4,10) 178.1237 estimate D2E/DX2 ! ! D36 D(2,3,4,14) -61.5381 estimate D2E/DX2 ! ! D37 D(9,3,4,5) -66.3489 estimate D2E/DX2 ! ! D38 D(9,3,4,10) 57.0226 estimate D2E/DX2 ! ! D39 D(9,3,4,14) 177.3608 estimate D2E/DX2 ! ! D40 D(18,3,4,5) 177.2758 estimate D2E/DX2 ! ! D41 D(18,3,4,10) -59.3527 estimate D2E/DX2 ! ! D42 D(18,3,4,14) 60.9855 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -57.6575 estimate D2E/DX2 ! ! D44 D(3,4,5,11) 122.3447 estimate D2E/DX2 ! ! D45 D(10,4,5,6) 179.2864 estimate D2E/DX2 ! ! D46 D(10,4,5,11) -0.7114 estimate D2E/DX2 ! ! D47 D(14,4,5,6) 56.6928 estimate D2E/DX2 ! ! D48 D(14,4,5,11) -123.305 estimate D2E/DX2 ! ! D49 D(3,4,14,13) 61.3968 estimate D2E/DX2 ! ! D50 D(3,4,14,16) -66.5927 estimate D2E/DX2 ! ! D51 D(3,4,14,21) 177.3117 estimate D2E/DX2 ! ! D52 D(5,4,14,13) -53.767 estimate D2E/DX2 ! ! D53 D(5,4,14,16) 178.2435 estimate D2E/DX2 ! ! D54 D(5,4,14,21) 62.1479 estimate D2E/DX2 ! ! D55 D(10,4,14,13) -177.4343 estimate D2E/DX2 ! ! D56 D(10,4,14,16) 54.5762 estimate D2E/DX2 ! ! D57 D(10,4,14,21) -61.5194 estimate D2E/DX2 ! ! D58 D(4,5,6,1) -0.0038 estimate D2E/DX2 ! ! D59 D(4,5,6,12) -179.9941 estimate D2E/DX2 ! ! D60 D(11,5,6,1) 179.9938 estimate D2E/DX2 ! ! D61 D(11,5,6,12) 0.0035 estimate D2E/DX2 ! ! D62 D(1,13,14,4) -0.0043 estimate D2E/DX2 ! ! D63 D(1,13,14,16) 126.7556 estimate D2E/DX2 ! ! D64 D(1,13,14,21) -120.1013 estimate D2E/DX2 ! ! D65 D(15,13,14,4) -126.7539 estimate D2E/DX2 ! ! D66 D(15,13,14,16) 0.006 estimate D2E/DX2 ! ! D67 D(15,13,14,21) 113.1491 estimate D2E/DX2 ! ! D68 D(20,13,14,4) 120.0976 estimate D2E/DX2 ! ! D69 D(20,13,14,16) -113.1426 estimate D2E/DX2 ! ! D70 D(20,13,14,21) 0.0006 estimate D2E/DX2 ! ! D71 D(1,13,20,19) 103.8888 estimate D2E/DX2 ! ! D72 D(14,13,20,19) -14.8755 estimate D2E/DX2 ! ! D73 D(15,13,20,19) -135.1449 estimate D2E/DX2 ! ! D74 D(4,14,21,19) -103.8888 estimate D2E/DX2 ! ! D75 D(13,14,21,19) 14.8747 estimate D2E/DX2 ! ! D76 D(16,14,21,19) 135.1432 estimate D2E/DX2 ! ! D77 D(21,19,20,13) 24.4184 estimate D2E/DX2 ! ! D78 D(22,19,20,13) 138.9492 estimate D2E/DX2 ! ! D79 D(23,19,20,13) -94.1708 estimate D2E/DX2 ! ! D80 D(20,19,21,14) -24.4169 estimate D2E/DX2 ! ! D81 D(22,19,21,14) -138.9426 estimate D2E/DX2 ! ! D82 D(23,19,21,14) 94.161 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724000 -1.302362 0.098916 2 6 0 2.040261 -0.773238 -0.536498 3 6 0 2.040252 0.773326 -0.536417 4 6 0 0.723937 1.302363 0.098936 5 6 0 0.600584 0.670660 1.469751 6 6 0 0.600665 -0.670704 1.469729 7 1 0 0.707022 -2.408438 0.144571 8 1 0 2.901732 -1.155871 0.039090 9 1 0 2.901658 1.155925 0.039301 10 1 0 0.706945 2.408440 0.144590 11 1 0 0.522651 1.309565 2.334732 12 1 0 0.522754 -1.309623 2.334714 13 6 0 -0.427677 -0.779395 -0.802534 14 6 0 -0.427663 0.779344 -0.802565 15 1 0 -0.404780 -1.233673 -1.810714 16 1 0 -0.404863 1.233600 -1.810747 17 1 0 2.156470 -1.165311 -1.560603 18 1 0 2.156529 1.165495 -1.560473 19 6 0 -2.325721 0.000015 0.335303 20 8 0 -1.722606 -1.152055 -0.283353 21 8 0 -1.722678 1.152068 -0.283347 22 1 0 -3.388576 -0.000097 0.059045 23 1 0 -2.107096 -0.000169 1.412366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554434 0.000000 3 C 2.538631 1.546564 0.000000 4 C 2.604725 2.538623 1.554426 0.000000 5 C 2.405667 2.860515 2.471415 1.514397 0.000000 6 C 1.514375 2.471416 2.860464 2.405673 1.341364 7 H 1.107148 2.217039 3.516372 3.711120 3.353845 8 H 2.183473 1.104465 2.189785 3.284705 3.267765 9 H 3.284650 2.189799 1.104470 2.183453 2.752564 10 H 3.711122 3.516346 2.216997 1.107149 2.187977 11 H 3.444064 3.858130 3.291529 2.244850 1.078177 12 H 2.244849 3.291564 3.858091 3.444074 2.162346 13 C 1.553212 2.482243 2.927872 2.544126 2.885006 14 C 2.544110 2.927790 2.482232 1.553202 2.496502 15 H 2.219358 2.795327 3.410287 3.369309 3.924117 16 H 3.369310 3.410241 2.795417 2.219416 3.476995 17 H 2.196533 1.102732 2.195627 3.300854 3.869705 18 H 3.300913 2.195616 1.102727 2.196518 3.442105 19 C 3.324585 4.518822 4.518808 3.324514 3.209361 20 O 2.480847 3.790350 4.234411 3.486529 3.434076 21 O 3.486629 4.234454 3.790400 2.480857 2.950026 22 H 4.314020 5.515858 5.515880 4.314019 4.284087 23 H 3.381710 4.647179 4.647208 3.381780 2.790132 6 7 8 9 10 6 C 0.000000 7 H 2.187939 0.000000 8 H 2.752640 2.529190 0.000000 9 H 3.267609 4.187146 2.311796 0.000000 10 H 3.353866 4.816878 4.187187 2.529159 0.000000 11 H 2.162356 4.319068 4.124121 3.309423 2.457277 12 H 1.078187 2.457250 3.309542 4.123958 4.319093 13 C 2.496494 2.199621 3.454711 3.941906 3.513788 14 C 2.885033 3.513763 3.941866 3.454697 2.199634 15 H 3.476947 2.537581 3.789571 4.479427 4.280670 16 H 3.924154 4.280654 4.479402 3.789696 2.537658 17 H 3.442104 2.560055 1.764801 2.916013 4.216693 18 H 3.869685 4.216781 2.915934 1.764819 2.559970 19 C 3.209443 3.877442 5.361910 5.361831 3.877363 20 O 2.950014 2.768521 4.635567 5.178291 4.331625 21 O 3.434195 4.331715 5.178389 4.635580 2.768514 22 H 4.284132 4.751983 6.395638 6.395609 4.752016 23 H 2.790139 3.914885 5.320704 5.320665 3.915033 11 12 13 14 15 11 H 0.000000 12 H 2.619188 0.000000 13 C 3.887070 3.320660 0.000000 14 C 3.320672 3.887106 1.558739 0.000000 15 H 4.951051 4.248607 1.106038 2.251472 0.000000 16 H 4.248653 4.951091 2.251480 1.106029 2.467273 17 H 4.895713 4.226505 2.720554 3.321754 2.574341 18 H 4.226457 4.895703 3.321926 2.720585 3.518371 19 C 3.718314 3.718414 2.346215 2.346214 3.133271 20 O 4.237348 3.452643 1.444045 2.382595 2.018950 21 O 3.452629 4.237468 2.382673 1.444152 3.124334 22 H 4.710803 4.710842 3.180652 3.180708 3.731052 23 H 3.079242 3.079206 2.886767 2.886876 3.848072 16 17 18 19 20 16 H 0.000000 17 H 3.518206 0.000000 18 H 2.574491 2.330806 0.000000 19 C 3.133203 5.004246 5.004286 0.000000 20 O 3.124217 4.083965 4.695717 1.440051 0.000000 21 O 2.018969 4.695681 4.084052 1.440005 2.304123 22 H 3.731042 5.893091 5.893185 1.098171 2.054191 23 H 3.848148 5.326734 5.326823 1.099028 2.085698 21 22 23 21 O 0.000000 22 H 2.054247 0.000000 23 H 2.085874 1.863778 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 0.724000 -1.302362 0.098916 2 6 0 2.040261 -0.773238 -0.536498 3 6 0 2.040252 0.773326 -0.536417 4 6 0 0.723937 1.302363 0.098936 5 6 0 0.600584 0.670660 1.469751 6 6 0 0.600665 -0.670704 1.469729 7 1 0 0.707022 -2.408438 0.144571 8 1 0 2.901732 -1.155871 0.039090 9 1 0 2.901658 1.155925 0.039301 10 1 0 0.706945 2.408440 0.144590 11 1 0 0.522651 1.309565 2.334732 12 1 0 0.522754 -1.309623 2.334714 13 6 0 -0.427677 -0.779395 -0.802534 14 6 0 -0.427663 0.779344 -0.802565 15 1 0 -0.404780 -1.233673 -1.810714 16 1 0 -0.404863 1.233600 -1.810747 17 1 0 2.156470 -1.165311 -1.560603 18 1 0 2.156529 1.165495 -1.560473 19 6 0 -2.325721 0.000015 0.335303 20 8 0 -1.722606 -1.152055 -0.283353 21 8 0 -1.722678 1.152068 -0.283347 22 1 0 -3.388576 -0.000097 0.059045 23 1 0 -2.107096 -0.000169 1.412366 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269744 1.1689950 1.0615693 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.368161511290 -2.461107619441 0.186924196251 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.368161511290 -2.461107619441 0.186924196251 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.368161511290 -2.461107619441 0.186924196251 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.368161511290 -2.461107619441 0.186924196251 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.855534386842 -1.461208333671 -1.013834244750 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.855534386842 -1.461208333671 -1.013834244750 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.855534386842 -1.461208333671 -1.013834244750 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.855534386842 -1.461208333671 -1.013834244750 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.855517572667 1.461374073311 -1.013681176933 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.855517572667 1.461374073311 -1.013681176933 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.855517572667 1.461374073311 -1.013681176933 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.855517572667 1.461374073311 -1.013681176933 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.368042784201 2.461109282047 0.186961990774 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.368042784201 2.461109282047 0.186961990774 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.368042784201 2.461109282047 0.186961990774 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.368042784201 2.461109282047 0.186961990774 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.134939317552 1.267363630147 2.777426919626 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.134939317552 1.267363630147 2.777426919626 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.134939317552 1.267363630147 2.777426919626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.134939317552 1.267363630147 2.777426919626 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.135092217664 -1.267446974375 2.777385345651 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.135092217664 -1.267446974375 2.777385345651 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.135092217664 -1.267446974375 2.777385345651 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.135092217664 -1.267446974375 2.777385345651 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.336077602718 -4.551288339476 0.273199642848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.336077602718 -4.551288339476 0.273199642848 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.483478600426 -2.184280020781 0.073869440625 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.483478600426 -2.184280020781 0.073869440625 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.483339049726 2.184381294329 0.074268172839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.483339049726 2.184381294329 0.074268172839 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.335932696039 4.551291896055 0.273235547645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.335932696039 4.551291896055 0.273235547645 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.987667370717 2.474719114822 4.412004119775 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.987667370717 2.474719114822 4.412004119775 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.987861685043 -2.474828895731 4.411970104705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.987861685043 -2.474828895731 4.411970104705 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -0.808192546869 -1.472843068915 -1.516569426238 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -0.808192546869 -1.472843068915 -1.516569426238 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -0.808192546869 -1.472843068915 -1.516569426238 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -0.808192546869 -1.472843068915 -1.516569426238 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -0.808165895821 1.472746753731 -1.516628007748 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -0.808165895821 1.472746753731 -1.516628007748 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -0.808165895821 1.472746753731 -1.516628007748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -0.808165895821 1.472746753731 -1.516628007748 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.764923544401 -2.331304079973 -3.421753518891 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.764923544401 -2.331304079973 -3.421753518891 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.765080083198 2.331166185101 -3.421815879853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.765080083198 2.331166185101 -3.421815879853 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 4.075137521999 -2.202118942299 -2.949112226069 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 4.075137521999 -2.202118942299 -2.949112226069 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 4.075249307252 2.202466066581 -2.948866561672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 4.075249307252 2.202466066581 -2.948866561672 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.394975797590 0.000028613621 0.633630887626 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -4.394975797590 0.000028613621 0.633630887626 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -4.394975797590 0.000028613621 0.633630887626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.394975797590 0.000028613621 0.633630887626 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.255253764993 -2.177068247697 -0.535459522841 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.255253764993 -2.177068247697 -0.535459522841 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.255253764993 -2.177068247697 -0.535459522841 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.255253764993 -2.177068247697 -0.535459522841 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -3.255389537200 2.177093198795 -0.535448184484 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 -3.255389537200 2.177093198795 -0.535448184484 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 -3.255389537200 2.177093198795 -0.535448184484 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -3.255389537200 2.177093198795 -0.535448184484 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.403480666572 -0.000182902821 0.111578925607 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.403480666572 -0.000182902821 0.111578925607 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.981834421811 -0.000319123321 2.668984985490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.981834421811 -0.000319123321 2.668984985490 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3992274323 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580879696 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0096 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14337 -19.14335 -10.27061 -10.23982 -10.23964 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06219 -0.97495 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63566 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49654 -0.49607 -0.47687 Alpha occ. eigenvalues -- -0.46109 -0.43033 -0.42454 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34912 -0.34169 Alpha occ. eigenvalues -- -0.31699 -0.30649 -0.30440 -0.26332 -0.25403 Alpha occ. eigenvalues -- -0.23232 Alpha virt. eigenvalues -- 0.01465 0.07642 0.09036 0.11845 0.12086 Alpha virt. eigenvalues -- 0.13804 0.13864 0.14087 0.15925 0.16034 Alpha virt. eigenvalues -- 0.16433 0.18111 0.18347 0.19329 0.20299 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22513 0.23267 0.23914 Alpha virt. eigenvalues -- 0.25363 0.28707 0.30580 0.34321 0.40800 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50692 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53516 0.56053 0.56513 0.58068 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61550 0.63634 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68562 0.68665 0.70674 0.73102 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80416 0.81913 0.82142 0.84076 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85277 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88539 0.89106 0.90077 0.91516 0.93342 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97224 0.98336 1.01663 Alpha virt. eigenvalues -- 1.06263 1.10890 1.11576 1.14434 1.17302 Alpha virt. eigenvalues -- 1.19066 1.21366 1.26273 1.28301 1.30353 Alpha virt. eigenvalues -- 1.39415 1.39422 1.47811 1.48993 1.50924 Alpha virt. eigenvalues -- 1.58534 1.62197 1.64343 1.68476 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75294 1.76028 Alpha virt. eigenvalues -- 1.80421 1.82715 1.83031 1.86331 1.86747 Alpha virt. eigenvalues -- 1.92178 1.95442 1.96250 1.96571 1.98460 Alpha virt. eigenvalues -- 2.02647 2.03323 2.05962 2.06119 2.10107 Alpha virt. eigenvalues -- 2.10349 2.13531 2.20953 2.21995 2.22749 Alpha virt. eigenvalues -- 2.24040 2.27070 2.29012 2.30055 2.36057 Alpha virt. eigenvalues -- 2.39366 2.40473 2.43588 2.43876 2.46796 Alpha virt. eigenvalues -- 2.47785 2.54220 2.59415 2.61427 2.65746 Alpha virt. eigenvalues -- 2.66302 2.69376 2.69577 2.70089 2.74811 Alpha virt. eigenvalues -- 2.77572 2.84215 2.86884 2.89214 2.92708 Alpha virt. eigenvalues -- 2.97417 3.13477 4.00059 4.17347 4.18050 Alpha virt. eigenvalues -- 4.26864 4.30017 4.42957 4.43196 4.56434 Alpha virt. eigenvalues -- 4.56630 4.71906 4.98234 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14337 -19.14335 -10.27061 -10.23982 -10.23964 1 1 C 1S 0.00000 0.00002 0.00005 0.00132 0.00134 2 2S -0.00001 0.00009 0.00020 -0.00023 -0.00047 3 2PX 0.00001 -0.00007 0.00003 0.00007 -0.00021 4 2PY -0.00001 0.00002 0.00003 -0.00004 -0.00002 5 2PZ -0.00001 0.00002 0.00000 -0.00001 -0.00030 6 3S -0.00013 0.00005 -0.00135 0.00336 0.00612 7 3PX 0.00002 0.00040 0.00021 -0.00177 -0.00278 8 3PY -0.00007 -0.00014 -0.00074 0.00046 0.00163 9 3PZ -0.00008 -0.00025 -0.00046 -0.00054 -0.00020 10 4XX -0.00002 0.00000 0.00001 -0.00021 -0.00012 11 4YY -0.00002 0.00003 0.00002 -0.00012 -0.00021 12 4ZZ 0.00000 0.00003 0.00004 -0.00024 -0.00026 13 4XY 0.00000 0.00003 0.00003 -0.00002 -0.00008 14 4XZ 0.00001 -0.00001 0.00003 -0.00006 -0.00006 15 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 16 2 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 17 2S -0.00003 0.00014 -0.00005 -0.00016 -0.00019 18 2PX 0.00001 -0.00004 -0.00001 0.00010 0.00014 19 2PY 0.00002 0.00001 -0.00002 -0.00002 0.00004 20 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 21 3S 0.00025 -0.00078 0.00020 0.00045 0.00043 22 3PX -0.00019 0.00046 -0.00024 -0.00039 -0.00083 23 3PY 0.00011 0.00001 0.00011 -0.00008 -0.00040 24 3PZ -0.00008 0.00008 -0.00002 -0.00039 -0.00080 25 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 26 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 27 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 28 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00003 29 4XZ -0.00001 0.00001 -0.00002 0.00004 0.00005 30 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 31 3 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 32 2S 0.00014 0.00001 -0.00005 -0.00017 0.00019 33 2PX -0.00004 0.00000 -0.00001 0.00011 -0.00014 34 2PY -0.00001 -0.00002 0.00002 0.00002 0.00004 35 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 36 3S -0.00082 0.00001 0.00020 0.00046 -0.00042 37 3PX 0.00050 -0.00005 -0.00024 -0.00041 0.00082 38 3PY 0.00002 -0.00011 -0.00011 0.00009 -0.00040 39 3PZ 0.00010 -0.00006 -0.00002 -0.00041 0.00079 40 4XX 0.00002 0.00001 0.00003 0.00001 0.00000 41 4YY 0.00005 0.00002 -0.00002 -0.00005 0.00008 42 4ZZ 0.00005 0.00002 -0.00001 -0.00005 0.00008 43 4XY 0.00001 0.00002 0.00001 -0.00002 -0.00003 44 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00005 45 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 46 4 C 1S 0.00002 0.00000 0.00005 0.00136 -0.00131 47 2S 0.00009 0.00002 0.00020 -0.00024 0.00046 48 2PX -0.00007 -0.00001 0.00003 0.00007 0.00021 49 2PY -0.00002 0.00001 -0.00003 0.00004 -0.00002 50 2PZ 0.00002 0.00000 0.00000 -0.00001 0.00030 51 3S 0.00009 -0.00011 -0.00135 0.00351 -0.00603 52 3PX 0.00037 0.00013 0.00021 -0.00184 0.00274 53 3PY 0.00012 0.00011 0.00075 -0.00051 0.00162 54 3PZ -0.00021 -0.00015 -0.00046 -0.00055 0.00019 55 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00012 56 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00021 57 4ZZ 0.00002 0.00001 0.00004 -0.00025 0.00025 58 4XY -0.00003 -0.00001 -0.00003 0.00002 -0.00008 59 4XZ -0.00002 0.00001 0.00003 -0.00006 0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 61 5 C 1S 0.00000 -0.00001 -0.00006 -0.00012 0.00021 62 2S -0.00003 -0.00006 -0.00013 -0.00028 0.00057 63 2PX -0.00004 0.00001 0.00006 0.00000 0.00004 64 2PY 0.00003 0.00003 0.00004 0.00007 0.00006 65 2PZ -0.00002 0.00001 0.00002 0.00017 -0.00024 66 3S 0.00001 0.00029 0.00100 -0.00001 -0.00293 67 3PX 0.00001 -0.00004 -0.00004 0.00002 0.00005 68 3PY 0.00001 -0.00009 0.00010 -0.00046 0.00225 69 3PZ -0.00008 -0.00018 -0.00053 -0.00040 0.00102 70 4XX 0.00003 -0.00004 -0.00011 -0.00009 0.00016 71 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00020 72 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00015 73 4XY -0.00002 0.00001 -0.00001 0.00007 -0.00009 74 4XZ 0.00002 0.00001 -0.00001 0.00008 -0.00011 75 4YZ 0.00000 0.00000 -0.00003 -0.00003 -0.00008 76 6 C 1S -0.00002 0.00000 -0.00006 -0.00012 -0.00021 77 2S -0.00005 -0.00004 -0.00013 -0.00026 -0.00058 78 2PX 0.00002 -0.00004 0.00006 0.00001 -0.00004 79 2PY -0.00002 -0.00004 -0.00004 -0.00007 0.00006 80 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00024 81 3S 0.00028 0.00009 0.00100 -0.00008 0.00293 82 3PX -0.00004 -0.00001 -0.00004 0.00002 -0.00005 83 3PY 0.00009 0.00001 -0.00010 0.00040 0.00226 84 3PZ -0.00015 -0.00013 -0.00053 -0.00037 -0.00103 85 4XX -0.00004 0.00002 -0.00011 -0.00009 -0.00017 86 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 87 4ZZ -0.00002 0.00001 -0.00002 -0.00008 -0.00015 88 4XY -0.00001 0.00001 0.00001 -0.00006 -0.00009 89 4XZ 0.00000 0.00002 -0.00001 0.00008 0.00011 90 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 91 7 H 1S 0.00000 0.00002 0.00001 -0.00017 -0.00015 92 2S -0.00001 -0.00007 -0.00021 0.00004 0.00002 93 8 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 94 2S 0.00007 -0.00012 0.00009 0.00040 0.00060 95 9 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 96 2S -0.00014 0.00003 0.00009 0.00042 -0.00059 97 10 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 98 2S -0.00006 -0.00003 -0.00021 0.00005 -0.00002 99 11 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 100 2S 0.00006 0.00006 0.00000 0.00028 -0.00062 101 12 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 102 2S 0.00004 0.00008 0.00000 0.00026 0.00062 103 13 C 1S -0.00001 0.00000 -0.00021 0.69337 0.71134 104 2S 0.00001 0.00016 -0.00042 0.03460 0.03688 105 2PX 0.00008 -0.00030 0.00001 -0.00037 -0.00025 106 2PY 0.00002 -0.00013 -0.00015 0.00010 -0.00003 107 2PZ -0.00004 0.00011 -0.00003 0.00038 0.00046 108 3S 0.00057 -0.00181 0.00126 -0.01032 -0.02570 109 3PX -0.00064 0.00136 -0.00063 -0.00022 0.00000 110 3PY 0.00001 0.00047 0.00049 0.00078 -0.00484 111 3PZ 0.00028 -0.00028 0.00088 -0.00153 -0.00472 112 4XX -0.00008 0.00023 0.00008 -0.00606 -0.00593 113 4YY -0.00007 0.00007 -0.00008 -0.00632 -0.00585 114 4ZZ -0.00002 0.00005 -0.00008 -0.00600 -0.00577 115 4XY -0.00001 0.00010 -0.00004 0.00005 -0.00001 116 4XZ 0.00002 -0.00008 -0.00013 -0.00006 -0.00004 117 4YZ 0.00000 -0.00005 0.00001 0.00012 -0.00001 118 14 C 1S 0.00000 -0.00001 -0.00021 0.71098 -0.69374 119 2S 0.00015 0.00006 -0.00042 0.03552 -0.03600 120 2PX -0.00031 -0.00001 0.00001 -0.00037 0.00024 121 2PY 0.00013 0.00002 0.00015 -0.00010 -0.00003 122 2PZ 0.00012 -0.00001 -0.00003 0.00039 -0.00045 123 3S -0.00190 0.00002 0.00127 -0.01096 0.02544 124 3PX 0.00149 -0.00021 -0.00063 -0.00022 -0.00001 125 3PY -0.00044 -0.00014 -0.00049 -0.00066 -0.00485 126 3PZ -0.00035 0.00019 0.00088 -0.00165 0.00468 127 4XX 0.00024 -0.00001 0.00008 -0.00620 0.00577 128 4YY 0.00009 -0.00005 -0.00008 -0.00646 0.00569 129 4ZZ 0.00006 -0.00001 -0.00008 -0.00614 0.00561 130 4XY -0.00009 -0.00002 0.00004 -0.00005 -0.00001 131 4XZ -0.00008 -0.00001 -0.00013 -0.00006 0.00004 132 4YZ 0.00005 0.00002 -0.00001 -0.00012 -0.00001 133 15 H 1S -0.00001 0.00011 0.00005 -0.00020 0.00013 134 2S 0.00006 0.00008 0.00024 0.00149 0.00099 135 16 H 1S 0.00011 0.00002 0.00005 -0.00019 -0.00013 136 2S 0.00006 0.00008 0.00024 0.00152 -0.00095 137 17 H 1S -0.00003 0.00006 -0.00003 -0.00005 -0.00010 138 2S -0.00001 0.00005 0.00000 -0.00036 -0.00050 139 18 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 140 2S 0.00005 0.00000 0.00000 -0.00037 0.00049 141 19 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 142 2S 0.00020 0.00027 0.04861 -0.00070 -0.00001 143 2PX 0.00010 0.00014 0.00070 -0.00006 0.00000 144 2PY 0.00033 -0.00024 0.00000 0.00000 0.00018 145 2PZ -0.00013 -0.00017 -0.00055 -0.00008 0.00000 146 3S -0.00175 -0.00236 -0.01442 0.00286 0.00004 147 3PX -0.00034 -0.00046 -0.00115 0.00176 0.00002 148 3PY -0.00089 0.00066 0.00000 0.00000 0.00002 149 3PZ 0.00047 0.00063 0.00023 -0.00023 0.00000 150 4XX 0.00007 0.00010 -0.00870 0.00004 0.00000 151 4YY 0.00024 0.00033 -0.00876 -0.00007 0.00000 152 4ZZ 0.00008 0.00010 -0.00873 -0.00012 0.00000 153 4XY 0.00011 -0.00008 0.00000 0.00000 0.00001 154 4XZ -0.00006 -0.00008 0.00003 -0.00019 0.00000 155 4YZ -0.00015 0.00011 0.00000 0.00000 0.00002 156 20 O 1S -0.14646 0.98185 -0.00010 -0.00006 -0.00018 157 2S -0.00375 0.02543 -0.00015 -0.00011 -0.00066 158 2PX -0.00005 0.00034 0.00009 -0.00008 -0.00006 159 2PY -0.00013 0.00077 -0.00002 0.00000 -0.00002 160 2PZ 0.00000 0.00012 -0.00005 0.00006 -0.00001 161 3S -0.00196 0.01298 0.00201 0.00115 0.00550 162 3PX -0.00018 0.00036 -0.00064 0.00058 0.00152 163 3PY 0.00007 0.00045 0.00003 -0.00035 0.00063 164 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00001 165 4XX 0.00123 -0.00813 -0.00025 -0.00035 -0.00056 166 4YY 0.00117 -0.00819 -0.00052 -0.00003 -0.00048 167 4ZZ 0.00122 -0.00811 -0.00010 -0.00017 -0.00041 168 4XY -0.00001 0.00000 0.00015 -0.00008 -0.00009 169 4XZ 0.00002 0.00003 0.00016 0.00019 0.00027 170 4YZ 0.00001 -0.00003 -0.00023 0.00000 0.00009 171 21 O 1S 0.98185 0.14647 -0.00010 -0.00007 0.00018 172 2S 0.02542 0.00384 -0.00015 -0.00013 0.00066 173 2PX 0.00034 0.00005 0.00009 -0.00008 0.00006 174 2PY -0.00078 -0.00010 0.00002 0.00000 -0.00002 175 2PZ 0.00011 0.00003 -0.00005 0.00006 0.00001 176 3S 0.01299 0.00192 0.00201 0.00129 -0.00547 177 3PX 0.00040 -0.00007 -0.00064 0.00062 -0.00150 178 3PY -0.00041 -0.00020 -0.00003 0.00033 0.00064 179 3PZ -0.00010 0.00000 0.00033 -0.00035 0.00000 180 4XX -0.00814 -0.00120 -0.00025 -0.00037 0.00055 181 4YY -0.00817 -0.00127 -0.00052 -0.00005 0.00048 182 4ZZ -0.00811 -0.00120 -0.00010 -0.00018 0.00040 183 4XY 0.00000 0.00001 -0.00015 0.00008 -0.00009 184 4XZ 0.00003 0.00003 0.00016 0.00020 -0.00026 185 4YZ 0.00003 0.00000 0.00023 0.00000 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0.70487 122 2PZ 0.70614 123 3S 0.49687 124 3PX 0.13695 125 3PY 0.23540 126 3PZ 0.25949 127 4XX 0.00475 128 4YY -0.00008 129 4ZZ 0.00622 130 4XY 0.01014 131 4XZ 0.01424 132 4YZ 0.00822 133 15 H 1S 0.53441 134 2S 0.32832 135 16 H 1S 0.53441 136 2S 0.32830 137 17 H 1S 0.52933 138 2S 0.33566 139 18 H 1S 0.52934 140 2S 0.33566 141 19 C 1S 1.99201 142 2S 0.71264 143 2PX 0.71777 144 2PY 0.52609 145 2PZ 0.72059 146 3S 0.46070 147 3PX 0.23973 148 3PY 0.11453 149 3PZ 0.23544 150 4XX 0.01268 151 4YY 0.00213 152 4ZZ 0.01380 153 4XY 0.01653 154 4XZ 0.00732 155 4YZ 0.01946 156 20 O 1S 1.99239 157 2S 0.89555 158 2PX 0.87868 159 2PY 0.95695 160 2PZ 1.06410 161 3S 1.03005 162 3PX 0.48977 163 3PY 0.57323 164 3PZ 0.63226 165 4XX 0.00533 166 4YY -0.00318 167 4ZZ -0.01073 168 4XY 0.00715 169 4XZ 0.00326 170 4YZ 0.00529 171 21 O 1S 1.99239 172 2S 0.89556 173 2PX 0.87868 174 2PY 0.95695 175 2PZ 1.06408 176 3S 1.03005 177 3PX 0.48980 178 3PY 0.57321 179 3PZ 0.63225 180 4XX 0.00533 181 4YY -0.00318 182 4ZZ -0.01073 183 4XY 0.00715 184 4XZ 0.00326 185 4YZ 0.00529 186 22 H 1S 0.53926 187 2S 0.31520 188 23 H 1S 0.53951 189 2S 0.32550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078312 0.324302 -0.043306 0.006095 -0.042521 0.358581 2 C 0.324302 5.119590 0.350654 -0.043303 -0.031489 -0.031770 3 C -0.043306 0.350654 5.119590 0.324313 -0.031776 -0.031483 4 C 0.006095 -0.043303 0.324313 5.078244 0.358596 -0.042522 5 C -0.042521 -0.031489 -0.031776 0.358596 4.947616 0.660061 6 C 0.358581 -0.031770 -0.031483 -0.042522 0.660061 4.947624 7 H 0.369026 -0.035480 0.005142 0.000119 0.005950 -0.036214 8 H -0.025614 0.365773 -0.031498 0.001585 0.002185 -0.004830 9 H 0.001583 -0.031497 0.365773 -0.025618 -0.004830 0.002185 10 H 0.000119 0.005143 -0.035485 0.369028 -0.036211 0.005949 11 H 0.005174 -0.000074 0.003128 -0.044143 0.369107 -0.046766 12 H -0.044142 0.003128 -0.000074 0.005173 -0.046767 0.369104 13 C 0.340619 -0.036227 -0.015262 -0.047077 -0.027347 -0.026560 14 C -0.047082 -0.015262 -0.036231 0.340614 -0.026561 -0.027353 15 H -0.057042 0.000327 0.000281 0.002812 0.000678 0.005473 16 H 0.002812 0.000281 0.000327 -0.057022 0.005471 0.000678 17 H -0.035461 0.360641 -0.033263 0.001161 0.000990 0.005333 18 H 0.001163 -0.033265 0.360640 -0.035459 0.005333 0.000990 19 C -0.000437 -0.000067 -0.000067 -0.000438 -0.000445 -0.000447 20 O -0.050826 0.002985 0.000216 0.000026 -0.001083 0.005849 21 O 0.000027 0.000216 0.002985 -0.050816 0.005846 -0.001083 22 H -0.000393 0.000013 0.000013 -0.000392 0.000435 0.000435 23 H 0.002877 -0.000109 -0.000109 0.002877 0.001991 0.001991 7 8 9 10 11 12 1 C 0.369026 -0.025614 0.001583 0.000119 0.005174 -0.044142 2 C -0.035480 0.365773 -0.031497 0.005143 -0.000074 0.003128 3 C 0.005142 -0.031498 0.365773 -0.035485 0.003128 -0.000074 4 C 0.000119 0.001585 -0.025618 0.369028 -0.044143 0.005173 5 C 0.005950 0.002185 -0.004830 -0.036211 0.369107 -0.046767 6 C -0.036214 -0.004830 0.002185 0.005949 -0.046766 0.369104 7 H 0.605011 -0.002447 -0.000131 0.000002 -0.000128 -0.005898 8 H -0.002447 0.590340 -0.010913 -0.000131 -0.000019 0.000596 9 H -0.000131 -0.010913 0.590340 -0.002447 0.000596 -0.000019 10 H 0.000002 -0.000131 -0.002447 0.605007 -0.005897 -0.000128 11 H -0.000128 -0.000019 0.000596 -0.005897 0.589124 -0.006059 12 H -0.005898 0.000596 -0.000019 -0.000128 -0.006059 0.589129 13 C -0.035649 0.003856 0.000212 0.005011 0.000099 0.002318 14 C 0.005012 0.000212 0.003857 -0.035649 0.002319 0.000099 15 H -0.003873 -0.000217 0.000020 -0.000145 0.000017 -0.000168 16 H -0.000145 0.000020 -0.000217 -0.003873 -0.000168 0.000017 17 H -0.001911 -0.037347 0.004491 -0.000145 0.000019 -0.000189 18 H -0.000145 0.004490 -0.037344 -0.001911 -0.000189 0.000019 19 C -0.000358 0.000002 0.000002 -0.000357 -0.000157 -0.000157 20 O 0.000563 -0.000063 0.000001 -0.000059 -0.000030 0.000197 21 O -0.000059 0.000001 -0.000063 0.000563 0.000197 -0.000030 22 H -0.000002 0.000000 0.000000 -0.000002 -0.000003 -0.000003 23 H 0.000105 0.000002 0.000002 0.000105 0.000418 0.000418 13 14 15 16 17 18 1 C 0.340619 -0.047082 -0.057042 0.002812 -0.035461 0.001163 2 C -0.036227 -0.015262 0.000327 0.000281 0.360641 -0.033265 3 C -0.015262 -0.036231 0.000281 0.000327 -0.033263 0.360640 4 C -0.047077 0.340614 0.002812 -0.057022 0.001161 -0.035459 5 C -0.027347 -0.026561 0.000678 0.005471 0.000990 0.005333 6 C -0.026560 -0.027353 0.005473 0.000678 0.005333 0.000990 7 H -0.035649 0.005012 -0.003873 -0.000145 -0.001911 -0.000145 8 H 0.003856 0.000212 -0.000217 0.000020 -0.037347 0.004490 9 H 0.000212 0.003857 0.000020 -0.000217 0.004491 -0.037344 10 H 0.005011 -0.035649 -0.000145 -0.003873 -0.000145 -0.001911 11 H 0.000099 0.002319 0.000017 -0.000168 0.000019 -0.000189 12 H 0.002318 0.000099 -0.000168 0.000017 -0.000189 0.000019 13 C 4.900627 0.324436 0.365951 -0.032263 -0.004650 0.001407 14 C 0.324436 4.900744 -0.032266 0.365948 0.001408 -0.004650 15 H 0.365951 -0.032266 0.615792 -0.004910 0.005102 -0.000351 16 H -0.032263 0.365948 -0.004910 0.615752 -0.000351 0.005100 17 H -0.004650 0.001408 0.005102 -0.000351 0.608068 -0.008948 18 H 0.001407 -0.004650 -0.000351 0.005100 -0.008948 0.608067 19 C -0.054731 -0.054733 0.006334 0.006334 -0.000004 -0.000004 20 O 0.239153 -0.036117 -0.042974 0.002222 0.000057 0.000001 21 O -0.036104 0.239124 0.002221 -0.042969 0.000001 0.000057 22 H 0.003498 0.003499 0.000139 0.000139 0.000000 0.000000 23 H 0.000775 0.000775 -0.000474 -0.000474 -0.000003 -0.000003 19 20 21 22 23 1 C -0.000437 -0.050826 0.000027 -0.000393 0.002877 2 C -0.000067 0.002985 0.000216 0.000013 -0.000109 3 C -0.000067 0.000216 0.002985 0.000013 -0.000109 4 C -0.000438 0.000026 -0.050816 -0.000392 0.002877 5 C -0.000445 -0.001083 0.005846 0.000435 0.001991 6 C -0.000447 0.005849 -0.001083 0.000435 0.001991 7 H -0.000358 0.000563 -0.000059 -0.000002 0.000105 8 H 0.000002 -0.000063 0.000001 0.000000 0.000002 9 H 0.000002 0.000001 -0.000063 0.000000 0.000002 10 H -0.000357 -0.000059 0.000563 -0.000002 0.000105 11 H -0.000157 -0.000030 0.000197 -0.000003 0.000418 12 H -0.000157 0.000197 -0.000030 -0.000003 0.000418 13 C -0.054731 0.239153 -0.036104 0.003498 0.000775 14 C -0.054733 -0.036117 0.239124 0.003499 0.000775 15 H 0.006334 -0.042974 0.002221 0.000139 -0.000474 16 H 0.006334 0.002222 -0.042969 0.000139 -0.000474 17 H -0.000004 0.000057 0.000001 0.000000 -0.000003 18 H -0.000004 0.000001 0.000057 0.000000 -0.000003 19 C 4.664988 0.254564 0.254595 0.363685 0.353317 20 O 0.254564 8.276456 -0.048558 -0.033378 -0.049105 21 O 0.254595 -0.048558 8.276400 -0.033380 -0.049088 22 H 0.363685 -0.033378 -0.033380 0.608170 -0.058015 23 H 0.353317 -0.049105 -0.049088 -0.058015 0.656737 Mulliken charges: 1 1 C -0.143866 2 C -0.274512 3 C -0.274509 4 C -0.143853 5 C -0.115229 6 C -0.115225 7 H 0.131511 8 H 0.144018 9 H 0.144017 10 H 0.131515 11 H 0.133437 12 H 0.133435 13 C 0.127907 14 C 0.127859 15 H 0.137272 16 H 0.137290 17 H 0.135003 18 H 0.135004 19 C 0.208579 20 O -0.520098 21 O -0.520084 22 H 0.145541 23 H 0.134989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012354 2 C 0.004509 3 C 0.004512 4 C -0.012338 5 C 0.018208 6 C 0.018210 13 C 0.265178 14 C 0.265148 19 C 0.489108 20 O -0.520098 21 O -0.520084 Electronic spatial extent (au): = 1341.5556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7068 Y= 0.0001 Z= 0.1976 Tot= 1.7181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1500 YY= -66.7144 ZZ= -61.9958 XY= 0.0003 XZ= -2.0729 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1966 YY= -1.7610 ZZ= 2.9576 XY= 0.0003 XZ= -2.0729 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7981 YYY= 0.0002 ZZZ= -1.9851 XYY= 6.9879 XXY= -0.0010 XXZ= 3.6020 XZZ= -5.4073 YZZ= 0.0004 YYZ= 1.8682 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7748 YYYY= -449.8727 ZZZZ= -349.8660 XXXY= 0.0024 XXXZ= -5.3502 YYYX= 0.0000 YYYZ= -0.0004 ZZZX= 2.1441 ZZZY= -0.0011 XXYY= -251.4209 XXZZ= -221.3277 YYZZ= -127.8353 XXYZ= -0.0003 YYXZ= 1.2540 ZZXY= 0.0001 N-N= 6.733992274323D+02 E-N=-2.512017456593D+03 KE= 4.958019847416D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143367 29.026940 2 O -19.143353 29.026890 3 O -10.270612 15.889600 4 O -10.239821 15.887617 5 O -10.239641 15.895892 6 O -10.194627 15.894883 7 O -10.194599 15.886178 8 O -10.189199 15.882903 9 O -10.189008 15.889558 10 O -10.184180 15.875337 11 O -10.183345 15.888555 12 O -1.062186 2.255700 13 O -0.974948 2.721622 14 O -0.862059 1.367289 15 O -0.749324 1.503036 16 O -0.749011 1.587999 17 O -0.740845 1.500488 18 O -0.635664 1.702860 19 O -0.608686 1.633207 20 O -0.593039 1.371618 21 O -0.591986 1.504933 22 O -0.525708 0.966478 23 O -0.496537 1.162383 24 O -0.496068 1.535510 25 O -0.476873 1.404405 26 O -0.461089 1.154000 27 O -0.430328 1.516252 28 O -0.424540 1.176361 29 O -0.412463 1.269270 30 O -0.399807 1.305114 31 O -0.388170 1.491257 32 O -0.380015 1.268786 33 O -0.375240 1.496371 34 O -0.349123 1.575644 35 O -0.341691 1.545509 36 O -0.316987 2.237581 37 O -0.306489 1.454304 38 O -0.304402 1.567364 39 O -0.263324 1.625751 40 O -0.254025 2.189886 41 O -0.232318 1.765659 42 V 0.014653 1.386285 43 V 0.076416 0.914723 44 V 0.090360 1.350425 45 V 0.118449 0.915326 46 V 0.120856 1.819369 47 V 0.138036 1.109491 48 V 0.138636 1.075593 49 V 0.140873 1.173285 50 V 0.159249 1.440154 51 V 0.160336 1.268287 52 V 0.164333 1.640315 53 V 0.181109 1.309615 54 V 0.183475 1.195644 55 V 0.193292 1.293683 56 V 0.202991 1.865135 57 V 0.209752 1.605962 58 V 0.220301 1.615655 59 V 0.225127 1.275576 60 V 0.232673 2.130030 61 V 0.239144 1.404461 62 V 0.253628 1.723309 63 V 0.287074 2.019095 64 V 0.305796 2.089696 65 V 0.343212 1.933135 66 V 0.408001 2.413571 67 V 0.412389 1.914867 68 V 0.482746 1.607560 69 V 0.506917 2.122419 70 V 0.526587 1.947087 71 V 0.533433 1.862915 72 V 0.535156 2.535330 73 V 0.560534 2.156928 74 V 0.565127 2.151428 75 V 0.580678 1.930714 76 V 0.598609 2.466498 77 V 0.604598 2.212040 78 V 0.615495 2.524969 79 V 0.636338 2.137615 80 V 0.642315 2.751963 81 V 0.655597 2.567129 82 V 0.685616 2.595740 83 V 0.686652 2.198577 84 V 0.706742 2.310068 85 V 0.731018 2.093288 86 V 0.748711 2.239075 87 V 0.792510 2.422730 88 V 0.804156 2.458955 89 V 0.819132 2.390580 90 V 0.821424 2.793086 91 V 0.840760 2.596900 92 V 0.842275 2.616638 93 V 0.850301 2.702204 94 V 0.852769 2.619193 95 V 0.859703 2.396356 96 V 0.867700 2.727266 97 V 0.885388 2.435784 98 V 0.891058 2.855417 99 V 0.900771 2.620650 100 V 0.915161 2.574251 101 V 0.933415 2.637080 102 V 0.947346 2.710524 103 V 0.952839 2.742719 104 V 0.972236 2.646046 105 V 0.983365 2.472661 106 V 1.016634 2.588794 107 V 1.062634 2.431440 108 V 1.108897 2.953544 109 V 1.115759 2.581957 110 V 1.144341 2.618040 111 V 1.173021 2.460726 112 V 1.190657 2.700175 113 V 1.213664 2.298677 114 V 1.262727 2.376025 115 V 1.283006 2.652822 116 V 1.303526 2.449215 117 V 1.394149 2.983107 118 V 1.394220 2.858894 119 V 1.478113 2.625368 120 V 1.489928 2.640461 121 V 1.509240 2.693388 122 V 1.585336 2.838616 123 V 1.621973 2.816908 124 V 1.643426 2.805924 125 V 1.684758 2.915491 126 V 1.704487 2.920823 127 V 1.708145 3.022983 128 V 1.710741 3.001391 129 V 1.749009 3.081502 130 V 1.752938 3.012675 131 V 1.760281 3.011912 132 V 1.804207 3.120144 133 V 1.827151 3.128685 134 V 1.830307 3.007365 135 V 1.863309 3.133707 136 V 1.867472 3.528616 137 V 1.921776 3.403100 138 V 1.954423 3.383278 139 V 1.962496 3.270990 140 V 1.965713 3.690924 141 V 1.984597 3.642669 142 V 2.026467 3.627662 143 V 2.033229 3.577046 144 V 2.059619 3.697278 145 V 2.061190 3.435278 146 V 2.101069 3.471489 147 V 2.103490 3.448405 148 V 2.135305 3.676649 149 V 2.209530 3.849824 150 V 2.219945 3.608373 151 V 2.227492 3.693956 152 V 2.240400 3.930076 153 V 2.270699 3.666081 154 V 2.290117 3.603421 155 V 2.300550 3.685958 156 V 2.360573 3.795329 157 V 2.393662 3.832319 158 V 2.404731 3.767046 159 V 2.435876 3.868888 160 V 2.438757 3.878784 161 V 2.467960 3.905414 162 V 2.477854 3.933011 163 V 2.542202 4.019848 164 V 2.594146 4.087574 165 V 2.614271 4.249591 166 V 2.657464 4.208949 167 V 2.663022 4.129202 168 V 2.693762 4.168703 169 V 2.695773 4.199927 170 V 2.700887 4.188639 171 V 2.748112 4.371877 172 V 2.775725 4.305727 173 V 2.842152 4.448574 174 V 2.868844 4.656424 175 V 2.892140 4.605494 176 V 2.927085 4.640240 177 V 2.974167 4.520264 178 V 3.134774 5.056564 179 V 4.000587 10.710882 180 V 4.173471 10.585780 181 V 4.180500 10.210112 182 V 4.268635 10.215786 183 V 4.300174 10.339503 184 V 4.429572 10.540769 185 V 4.431957 10.746294 186 V 4.564344 10.571566 187 V 4.566303 10.657426 188 V 4.719060 11.136433 189 V 4.982343 11.914909 Total kinetic energy from orbitals= 4.958019847416D+02 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 0.001122143 -0.001573842 -0.004328570 2 6 0.008748878 -0.008347174 -0.000692116 3 6 0.008748658 0.008343203 -0.000690853 4 6 0.001121993 0.001572225 -0.004327529 5 6 -0.000451156 -0.003007965 -0.006800178 6 6 -0.000462978 0.003011158 -0.006781877 7 1 -0.000207689 0.008758435 -0.001310879 8 1 -0.005087986 0.001279962 -0.003086632 9 1 -0.005089016 -0.001281958 -0.003090738 10 1 -0.000212414 -0.008759766 -0.001308261 11 1 -0.000525256 -0.000147343 0.007341334 12 1 -0.000523062 0.000149530 0.007335388 13 6 -0.013477418 -0.006264051 0.003725290 14 6 -0.013512943 0.006283844 0.003745815 15 1 0.006644359 0.005500864 0.005086746 16 1 0.006650881 -0.005497327 0.005086195 17 1 -0.001665790 0.000834801 0.002896079 18 1 -0.001663360 -0.000833266 0.002894401 19 6 0.020255777 -0.000029367 -0.023273860 20 8 -0.002105669 0.012025522 0.005418850 21 8 -0.002072926 -0.012046465 0.005419433 22 1 0.001501402 0.000008593 0.008239084 23 1 -0.007736427 0.000020390 -0.001497120 ------------------------------------------------------------------- Cartesian Forces: Max 0.023273860 RMS 0.006510864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014046347 RMS 0.002965116 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 --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04479 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07309 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09459 0.10154 0.10226 Eigenvalues --- 0.11378 0.11856 0.12318 0.16000 0.16000 Eigenvalues --- 0.16725 0.18435 0.20527 0.23536 0.24180 Eigenvalues --- 0.25533 0.25752 0.27103 0.27429 0.28072 Eigenvalues --- 0.30085 0.32904 0.32904 0.33023 0.33024 Eigenvalues --- 0.33193 0.33193 0.33382 0.33382 0.33790 Eigenvalues --- 0.33885 0.35832 0.36032 0.36214 0.36216 Eigenvalues --- 0.38993 0.39088 0.50958 RFO step: Lambda=-7.61571311D-03 EMin= 3.63888509D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03187297 RMS(Int)= 0.00079546 Iteration 2 RMS(Cart)= 0.00076506 RMS(Int)= 0.00031475 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93746 0.00092 0.00000 0.00470 0.00469 2.94215 R2 2.86175 -0.00008 0.00000 -0.00163 -0.00176 2.85999 R3 2.09221 -0.00880 0.00000 -0.02614 -0.02614 2.06606 R4 2.93514 -0.00281 0.00000 -0.01012 -0.01001 2.92514 R5 2.92258 0.00290 0.00000 0.01421 0.01419 2.93677 R6 2.08714 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R7 2.08386 -0.00316 0.00000 -0.00926 -0.00926 2.07460 R8 2.93744 0.00092 0.00000 0.00472 0.00471 2.94215 R9 2.08715 -0.00602 0.00000 -0.01774 -0.01774 2.06940 R10 2.08385 -0.00316 0.00000 -0.00925 -0.00925 2.07460 R11 2.86180 -0.00009 0.00000 -0.00166 -0.00180 2.86000 R12 2.09221 -0.00880 0.00000 -0.02615 -0.02615 2.06606 R13 2.93513 -0.00281 0.00000 -0.01014 -0.01002 2.92511 R14 2.53481 -0.00474 0.00000 -0.01003 -0.01036 2.52445 R15 2.03746 0.00584 0.00000 0.01579 0.01579 2.05325 R16 2.03748 0.00583 0.00000 0.01578 0.01578 2.05326 R17 2.94559 -0.00410 0.00000 -0.01635 -0.01617 2.92942 R18 2.09011 -0.00676 0.00000 -0.02000 -0.02000 2.07010 R19 2.72885 -0.00609 0.00000 -0.01549 -0.01553 2.71332 R20 2.09009 -0.00676 0.00000 -0.02000 -0.02000 2.07009 R21 2.72905 -0.00612 0.00000 -0.01559 -0.01563 2.71342 R22 2.72130 -0.01404 0.00000 -0.03421 -0.03407 2.68724 R23 2.72122 -0.01405 0.00000 -0.03422 -0.03407 2.68714 R24 2.07524 -0.00353 0.00000 -0.01018 -0.01018 2.06507 R25 2.07686 -0.00301 0.00000 -0.00870 -0.00870 2.06816 A1 1.87235 0.00145 0.00000 0.01377 0.01377 1.88613 A2 1.94971 -0.00169 0.00000 -0.01087 -0.01085 1.93886 A3 1.85044 0.00147 0.00000 0.00685 0.00674 1.85718 A4 1.95857 0.00058 0.00000 0.00291 0.00281 1.96138 A5 1.90131 -0.00119 0.00000 0.00092 0.00098 1.90229 A6 1.92723 -0.00052 0.00000 -0.01250 -0.01257 1.91466 A7 1.91811 -0.00160 0.00000 -0.01079 -0.01081 1.90730 A8 1.90659 0.00021 0.00000 0.00163 0.00168 1.90827 A9 1.92606 -0.00037 0.00000 -0.01057 -0.01061 1.91545 A10 1.92455 0.00121 0.00000 0.01304 0.01299 1.93753 A11 1.93435 0.00067 0.00000 0.00214 0.00202 1.93637 A12 1.85315 -0.00005 0.00000 0.00522 0.00518 1.85832 A13 1.91811 -0.00160 0.00000 -0.01079 -0.01080 1.90730 A14 1.92456 0.00121 0.00000 0.01302 0.01296 1.93753 A15 1.93434 0.00068 0.00000 0.00215 0.00204 1.93638 A16 1.90657 0.00021 0.00000 0.00163 0.00169 1.90826 A17 1.92605 -0.00037 0.00000 -0.01055 -0.01059 1.91546 A18 1.85317 -0.00005 0.00000 0.00520 0.00516 1.85833 A19 1.87234 0.00144 0.00000 0.01376 0.01377 1.88610 A20 1.94966 -0.00169 0.00000 -0.01083 -0.01081 1.93885 A21 1.85045 0.00147 0.00000 0.00685 0.00674 1.85719 A22 1.95860 0.00058 0.00000 0.00288 0.00279 1.96138 A23 1.90131 -0.00119 0.00000 0.00092 0.00099 1.90230 A24 1.92726 -0.00052 0.00000 -0.01252 -0.01259 1.91467 A25 2.00106 -0.00009 0.00000 -0.00592 -0.00588 1.99518 A26 2.07705 0.00461 0.00000 0.03018 0.03017 2.10721 A27 2.20507 -0.00452 0.00000 -0.02427 -0.02428 2.18079 A28 2.00108 -0.00010 0.00000 -0.00593 -0.00589 1.99519 A29 2.07707 0.00461 0.00000 0.03018 0.03016 2.10722 A30 2.20504 -0.00451 0.00000 -0.02425 -0.02427 2.18077 A31 1.91421 0.00012 0.00000 -0.00345 -0.00356 1.91065 A32 1.95561 -0.00292 0.00000 -0.03969 -0.04113 1.91448 A33 1.94911 0.00291 0.00000 0.03657 0.03647 1.98558 A34 1.99403 -0.00023 0.00000 -0.02961 -0.03092 1.96311 A35 1.83183 -0.00145 0.00000 0.00249 0.00225 1.83408 A36 1.81346 0.00194 0.00000 0.04129 0.04208 1.85554 A37 1.91424 0.00013 0.00000 -0.00344 -0.00355 1.91069 A38 1.95571 -0.00292 0.00000 -0.03974 -0.04119 1.91453 A39 1.94903 0.00291 0.00000 0.03662 0.03652 1.98555 A40 1.99405 -0.00023 0.00000 -0.02960 -0.03091 1.96314 A41 1.83183 -0.00145 0.00000 0.00247 0.00222 1.83405 A42 1.81338 0.00194 0.00000 0.04132 0.04211 1.85549 A43 1.85468 0.00464 0.00000 0.02661 0.02629 1.88097 A44 1.87255 0.00102 0.00000 0.01717 0.01649 1.88904 A45 1.91513 0.00088 0.00000 0.00922 0.00894 1.92407 A46 1.87268 0.00101 0.00000 0.01704 0.01636 1.88904 A47 1.91544 0.00084 0.00000 0.00893 0.00864 1.92408 A48 2.02535 -0.00737 0.00000 -0.07077 -0.07075 1.95460 A49 1.90029 -0.00078 0.00000 -0.01086 -0.01062 1.88967 A50 1.90023 -0.00076 0.00000 -0.01080 -0.01056 1.88967 D1 -0.95550 -0.00018 0.00000 -0.00510 -0.00515 -0.96065 D2 1.15811 0.00045 0.00000 0.00527 0.00515 1.16326 D3 -3.09396 0.00029 0.00000 0.00649 0.00631 -3.08765 D4 -3.10874 -0.00081 0.00000 -0.01122 -0.01109 -3.11983 D5 -0.99513 -0.00019 0.00000 -0.00085 -0.00080 -0.99593 D6 1.03598 -0.00034 0.00000 0.00037 0.00037 1.03635 D7 1.07416 -0.00015 0.00000 0.00583 0.00605 1.08020 D8 -3.09542 0.00048 0.00000 0.01620 0.01634 -3.07908 D9 -1.06430 0.00032 0.00000 0.01741 0.01751 -1.04679 D10 1.00638 0.00104 0.00000 0.00752 0.00757 1.01395 D11 -2.13537 0.00098 0.00000 0.00972 0.00976 -2.12561 D12 -3.12902 0.00028 0.00000 0.00524 0.00531 -3.12371 D13 0.01242 0.00022 0.00000 0.00743 0.00751 0.01992 D14 -0.98941 -0.00083 0.00000 -0.00805 -0.00808 -0.99749 D15 2.15202 -0.00089 0.00000 -0.00586 -0.00589 2.14614 D16 -1.07149 -0.00100 0.00000 -0.01074 -0.01089 -1.08238 D17 1.16222 -0.00346 0.00000 -0.08328 -0.08273 1.07949 D18 -3.09462 -0.00102 0.00000 -0.03328 -0.03352 -3.12814 D19 0.93851 0.00086 0.00000 0.00919 0.00915 0.94766 D20 -3.11096 -0.00160 0.00000 -0.06334 -0.06269 3.10953 D21 -1.08462 0.00084 0.00000 -0.01335 -0.01348 -1.09810 D22 3.09686 0.00044 0.00000 0.00521 0.00509 3.10196 D23 -0.95261 -0.00202 0.00000 -0.06733 -0.06675 -1.01936 D24 1.07373 0.00042 0.00000 -0.01733 -0.01754 1.05619 D25 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D26 2.10268 0.00000 0.00000 0.00343 0.00337 2.10606 D27 -2.13362 0.00110 0.00000 0.01922 0.01920 -2.11442 D28 -2.10287 0.00000 0.00000 -0.00338 -0.00332 -2.10620 D29 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D30 2.04678 0.00109 0.00000 0.01580 0.01585 2.06263 D31 2.13346 -0.00110 0.00000 -0.01919 -0.01918 2.11428 D32 -2.04695 -0.00109 0.00000 -0.01579 -0.01584 -2.06279 D33 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00008 D34 0.95561 0.00018 0.00000 0.00507 0.00512 0.96073 D35 3.10884 0.00081 0.00000 0.01118 0.01106 3.11990 D36 -1.07404 0.00014 0.00000 -0.00585 -0.00608 -1.08012 D37 -1.15801 -0.00044 0.00000 -0.00528 -0.00515 -1.16316 D38 0.99523 0.00019 0.00000 0.00083 0.00078 0.99602 D39 3.09553 -0.00048 0.00000 -0.01620 -0.01635 3.07918 D40 3.09405 -0.00029 0.00000 -0.00648 -0.00631 3.08774 D41 -1.03590 0.00034 0.00000 -0.00037 -0.00037 -1.03627 D42 1.06440 -0.00032 0.00000 -0.01741 -0.01750 1.04689 D43 -1.00631 -0.00104 0.00000 -0.00758 -0.00763 -1.01395 D44 2.13532 -0.00098 0.00000 -0.00970 -0.00974 2.12558 D45 3.12914 -0.00028 0.00000 -0.00533 -0.00541 3.12373 D46 -0.01242 -0.00022 0.00000 -0.00745 -0.00752 -0.01993 D47 0.98948 0.00083 0.00000 0.00799 0.00802 0.99750 D48 -2.15208 0.00089 0.00000 0.00588 0.00591 -2.14617 D49 1.07158 0.00100 0.00000 0.01068 0.01082 1.08240 D50 -1.16226 0.00345 0.00000 0.08325 0.08270 -1.07956 D51 3.09467 0.00101 0.00000 0.03322 0.03346 3.12813 D52 -0.93841 -0.00086 0.00000 -0.00925 -0.00921 -0.94762 D53 3.11094 0.00160 0.00000 0.06332 0.06267 -3.10958 D54 1.08468 -0.00085 0.00000 0.01329 0.01342 1.09811 D55 -3.09681 -0.00044 0.00000 -0.00523 -0.00511 -3.10193 D56 0.95253 0.00202 0.00000 0.06735 0.06677 1.01930 D57 -1.07372 -0.00042 0.00000 0.01731 0.01752 -1.05620 D58 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00001 D59 -3.14149 0.00007 0.00000 -0.00234 -0.00225 3.13944 D60 3.14148 -0.00007 0.00000 0.00235 0.00227 -3.13943 D61 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D62 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D63 2.21230 -0.00401 0.00000 -0.07954 -0.07919 2.13311 D64 -2.09616 -0.00268 0.00000 -0.04282 -0.04269 -2.13885 D65 -2.21227 0.00401 0.00000 0.07955 0.07921 -2.13306 D66 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00008 D67 1.97482 0.00133 0.00000 0.03669 0.03647 2.01130 D68 2.09610 0.00268 0.00000 0.04286 0.04273 2.13883 D69 -1.97471 -0.00134 0.00000 -0.03672 -0.03650 -2.01121 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D71 1.81320 0.00154 0.00000 0.03110 0.03121 1.84442 D72 -0.25963 0.00074 0.00000 0.01461 0.01434 -0.24528 D73 -2.35872 0.00077 0.00000 0.02810 0.02886 -2.32987 D74 -1.81320 -0.00154 0.00000 -0.03111 -0.03122 -1.84442 D75 0.25961 -0.00074 0.00000 -0.01460 -0.01433 0.24528 D76 2.35869 -0.00076 0.00000 -0.02808 -0.02884 2.32986 D77 0.42618 0.00031 0.00000 -0.01722 -0.01706 0.40913 D78 2.42512 0.00415 0.00000 0.02288 0.02329 2.44841 D79 -1.64359 -0.00378 0.00000 -0.04778 -0.04795 -1.69154 D80 -0.42616 -0.00032 0.00000 0.01720 0.01704 -0.40912 D81 -2.42501 -0.00416 0.00000 -0.02300 -0.02340 -2.44841 D82 1.64342 0.00380 0.00000 0.04796 0.04812 1.69154 Item Value Threshold Converged? Maximum Force 0.014046 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.177080 0.001800 NO RMS Displacement 0.031914 0.001200 NO Predicted change in Energy=-4.147989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729499 -1.291116 0.110382 2 6 0 2.041604 -0.776997 -0.551472 3 6 0 2.041587 0.777076 -0.551411 4 6 0 0.729432 1.291116 0.110410 5 6 0 0.621926 0.667922 1.485398 6 6 0 0.621971 -0.667957 1.485379 7 1 0 0.708636 -2.383659 0.145727 8 1 0 2.903207 -1.169674 -0.001337 9 1 0 2.903137 1.169722 -0.001173 10 1 0 0.708518 2.383657 0.145777 11 1 0 0.554400 1.290344 2.373423 12 1 0 0.554467 -1.290392 2.373399 13 6 0 -0.435135 -0.775115 -0.769058 14 6 0 -0.435144 0.775065 -0.769050 15 1 0 -0.349666 -1.193929 -1.777673 16 1 0 -0.349758 1.193917 -1.777649 17 1 0 2.119817 -1.169416 -1.573785 18 1 0 2.119868 1.169581 -1.573685 19 6 0 -2.343305 -0.000049 0.290229 20 8 0 -1.734574 -1.148804 -0.285933 21 8 0 -1.734644 1.148703 -0.285891 22 1 0 -3.401239 -0.000067 0.016451 23 1 0 -2.200803 -0.000061 1.375336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556916 0.000000 3 C 2.537117 1.554073 0.000000 4 C 2.582231 2.537119 1.556918 0.000000 5 C 2.395844 2.872649 2.485144 1.513446 0.000000 6 C 1.513442 2.485158 2.872620 2.395841 1.335879 7 H 1.093314 2.200966 3.500430 3.675004 3.333824 8 H 2.179962 1.095081 2.198820 3.285312 3.285024 9 H 3.285250 2.198814 1.095081 2.179950 2.768686 10 H 3.675003 3.500430 2.200964 1.093314 2.178492 11 H 3.437433 3.878232 3.321118 2.269772 1.086535 12 H 2.269776 3.321147 3.878203 3.437428 2.151300 13 C 1.547916 2.486279 2.931010 2.529623 2.877899 14 C 2.529604 2.930959 2.486276 1.547900 2.492270 15 H 2.176877 2.719480 3.332667 3.302235 3.880478 16 H 3.302248 3.332661 2.719549 2.176894 3.445042 17 H 2.187284 1.097831 2.200046 3.289970 3.870153 18 H 3.290021 2.200048 1.097831 2.187295 3.442889 19 C 3.337861 4.532056 4.532058 3.337836 3.266068 20 O 2.499795 3.803718 4.247221 3.490218 3.462831 21 O 3.490236 4.247223 3.803751 2.499801 2.986978 22 H 4.328814 5.527269 5.527275 4.328790 4.334728 23 H 3.442905 4.723794 4.723787 3.442884 2.902776 6 7 8 9 10 6 C 0.000000 7 H 2.178488 0.000000 8 H 2.768769 2.512275 0.000000 9 H 3.284908 4.178987 2.339396 0.000000 10 H 3.333823 4.767316 4.179050 2.512287 0.000000 11 H 2.151309 4.299386 4.148261 3.342128 2.486261 12 H 1.086536 2.486266 3.342233 4.148132 4.299380 13 C 2.492276 2.175422 3.448130 3.939048 3.481768 14 C 2.877891 3.481751 3.939033 3.448117 2.175417 15 H 3.445030 2.496984 3.706365 4.395853 4.197444 16 H 3.880488 4.197455 4.395865 3.706452 2.496998 17 H 3.442889 2.534273 1.756784 2.925451 4.192015 18 H 3.870157 4.192073 2.925408 1.756788 2.534253 19 C 3.266090 3.875154 5.383207 5.383161 3.875118 20 O 2.986982 2.771367 4.646551 5.192785 4.316637 21 O 3.462843 4.316653 5.192832 4.646560 2.771370 22 H 4.334749 4.752820 6.412046 6.412010 4.752786 23 H 2.902799 3.957058 5.414253 5.414182 3.957029 11 12 13 14 15 11 H 0.000000 12 H 2.580736 0.000000 13 C 3.888507 3.334645 0.000000 14 C 3.334644 3.888500 1.550180 0.000000 15 H 4.921437 4.249489 1.095452 2.213948 0.000000 16 H 4.249495 4.921444 2.213963 1.095445 2.387845 17 H 4.907280 4.247965 2.707553 3.310051 2.478007 18 H 4.247933 4.907282 3.310183 2.707614 3.424382 19 C 3.794931 3.794952 2.316015 2.316020 3.110653 20 O 4.273292 3.511667 1.435825 2.371327 2.035999 21 O 3.511658 4.273293 2.371339 1.435878 3.103466 22 H 4.782004 4.782024 3.164727 3.164737 3.735811 23 H 3.201947 3.201967 2.883871 2.883880 3.846231 16 17 18 19 20 16 H 0.000000 17 H 3.424282 0.000000 18 H 2.478155 2.338997 0.000000 19 C 3.110611 4.976085 4.976156 0.000000 20 O 3.103429 4.063904 4.678669 1.422025 0.000000 21 O 2.036000 4.678591 4.064002 1.421975 2.297507 22 H 3.735764 5.863300 5.863381 1.092786 2.046657 23 H 3.846202 5.360267 5.360316 1.094424 2.072871 21 22 23 21 O 0.000000 22 H 2.046613 0.000000 23 H 2.072834 1.813179 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 0.730688 -1.291111 0.103772 2 6 0 2.038898 -0.777044 -0.565787 3 6 0 2.038910 0.777029 -0.565790 4 6 0 0.730669 1.291120 0.103694 5 6 0 0.631218 0.667985 1.479315 6 6 0 0.631238 -0.667894 1.479351 7 1 0 0.710013 -2.383653 0.139284 8 1 0 2.903706 -1.169715 -0.020699 9 1 0 2.903680 1.169681 -0.020631 10 1 0 0.709983 2.383663 0.139138 11 1 0 0.568914 1.290445 2.367695 12 1 0 0.568933 -1.290292 2.367777 13 6 0 -0.439075 -0.775125 -0.768843 14 6 0 -0.439055 0.775055 -0.768899 15 1 0 -0.359530 -1.193982 -1.777924 16 1 0 -0.359579 1.193864 -1.777999 17 1 0 2.111107 -1.169507 -1.588525 18 1 0 2.111202 1.169490 -1.588522 19 6 0 -2.340984 0.000020 0.301586 20 8 0 -1.735664 -1.148770 -0.278089 21 8 0 -1.735692 1.148737 -0.278142 22 1 0 -3.400506 0.000011 0.034018 23 1 0 -2.192120 0.000050 1.385839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391186 1.1590989 1.0567483 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1550797644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Endo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000020 -0.003084 0.000005 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585292418 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0093 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 0.000124989 -0.000421438 0.000890883 2 6 0.000742351 -0.001044895 -0.000624440 3 6 0.000742803 0.001044885 -0.000624488 4 6 0.000129483 0.000419315 0.000892050 5 6 -0.000043382 0.003885718 -0.001283411 6 6 -0.000044920 -0.003884896 -0.001278468 7 1 0.000084364 -0.000377724 -0.000027504 8 1 -0.000693125 0.000214127 0.000188045 9 1 -0.000692509 -0.000213457 0.000187199 10 1 0.000083607 0.000377964 -0.000027738 11 1 -0.000089535 -0.001080353 0.000858736 12 1 -0.000088673 0.001079560 0.000857571 13 6 -0.005334696 -0.002314838 0.001600785 14 6 -0.005363881 0.002322247 0.001610020 15 1 0.001189908 0.000409902 -0.000778208 16 1 0.001194451 -0.000409769 -0.000780328 17 1 -0.000557195 0.000228117 0.000032795 18 1 -0.000557313 -0.000228095 0.000032621 19 6 0.007260375 -0.000011028 -0.008444401 20 8 0.003058954 0.005488350 0.001081841 21 8 0.003087873 -0.005478608 0.001065283 22 1 -0.002188697 -0.000002480 0.002035170 23 1 -0.002045231 -0.000002606 0.002535985 ------------------------------------------------------------------- Cartesian Forces: Max 0.008444401 RMS 0.002245515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005051037 RMS 0.000916258 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3578D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07455 0.07570 0.07730 0.07739 0.08344 Eigenvalues --- 0.08369 0.08824 0.09278 0.09750 0.10088 Eigenvalues --- 0.11664 0.12082 0.12382 0.15459 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23435 0.24221 Eigenvalues --- 0.25529 0.25745 0.27036 0.27418 0.28050 Eigenvalues --- 0.30101 0.31990 0.32904 0.32980 0.33024 Eigenvalues --- 0.33185 0.33193 0.33360 0.33382 0.33846 Eigenvalues --- 0.34371 0.34767 0.35893 0.36215 0.36248 Eigenvalues --- 0.38945 0.39027 0.51772 RFO step: Lambda=-5.07916000D-04 EMin= 3.65830643D-03 Quartic linear search produced a step of 0.17075. Iteration 1 RMS(Cart)= 0.00721203 RMS(Int)= 0.00008190 Iteration 2 RMS(Cart)= 0.00005041 RMS(Int)= 0.00006334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94215 -0.00008 0.00080 -0.00104 -0.00024 2.94191 R2 2.85999 -0.00047 -0.00030 -0.00169 -0.00202 2.85797 R3 2.06606 0.00037 -0.00446 0.00412 -0.00035 2.06572 R4 2.92514 -0.00014 -0.00171 0.00077 -0.00092 2.92422 R5 2.93677 0.00115 0.00242 0.00263 0.00505 2.94182 R6 2.06940 -0.00053 -0.00303 0.00002 -0.00300 2.06640 R7 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R8 2.94215 -0.00008 0.00080 -0.00104 -0.00024 2.94191 R9 2.06940 -0.00053 -0.00303 0.00003 -0.00300 2.06640 R10 2.07460 -0.00015 -0.00158 0.00046 -0.00112 2.07348 R11 2.86000 -0.00047 -0.00031 -0.00169 -0.00202 2.85798 R12 2.06606 0.00038 -0.00446 0.00412 -0.00035 2.06572 R13 2.92511 -0.00014 -0.00171 0.00078 -0.00091 2.92420 R14 2.52445 0.00256 -0.00177 0.00622 0.00439 2.52883 R15 2.05325 0.00009 0.00270 -0.00139 0.00131 2.05456 R16 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R17 2.92942 0.00009 -0.00276 0.00520 0.00244 2.93186 R18 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07113 R19 2.71332 -0.00503 -0.00265 -0.01304 -0.01571 2.69761 R20 2.07009 0.00065 -0.00341 0.00444 0.00103 2.07112 R21 2.71342 -0.00505 -0.00267 -0.01310 -0.01578 2.69763 R22 2.68724 -0.00400 -0.00582 -0.00941 -0.01518 2.67205 R23 2.68714 -0.00398 -0.00582 -0.00935 -0.01512 2.67203 R24 2.06507 0.00161 -0.00174 0.00663 0.00489 2.06996 R25 2.06816 0.00225 -0.00149 0.00871 0.00722 2.07539 A1 1.88613 0.00029 0.00235 0.00012 0.00246 1.88859 A2 1.93886 0.00019 -0.00185 0.00176 -0.00009 1.93876 A3 1.85718 -0.00085 0.00115 -0.00789 -0.00677 1.85041 A4 1.96138 -0.00001 0.00048 0.00273 0.00319 1.96458 A5 1.90229 -0.00003 0.00017 -0.00150 -0.00132 1.90098 A6 1.91466 0.00035 -0.00215 0.00408 0.00192 1.91658 A7 1.90730 0.00017 -0.00185 0.00314 0.00129 1.90859 A8 1.90827 -0.00025 0.00029 -0.00369 -0.00339 1.90489 A9 1.91545 -0.00019 -0.00181 -0.00206 -0.00388 1.91157 A10 1.93753 -0.00001 0.00222 -0.00104 0.00117 1.93870 A11 1.93637 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A12 1.85832 0.00031 0.00088 0.00501 0.00588 1.86420 A13 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A14 1.93753 -0.00001 0.00221 -0.00103 0.00117 1.93870 A15 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A16 1.90826 -0.00025 0.00029 -0.00368 -0.00338 1.90487 A17 1.91546 -0.00019 -0.00181 -0.00206 -0.00388 1.91158 A18 1.85833 0.00031 0.00088 0.00500 0.00587 1.86421 A19 1.88610 0.00029 0.00235 0.00014 0.00247 1.88858 A20 1.93885 0.00019 -0.00184 0.00175 -0.00009 1.93876 A21 1.85719 -0.00085 0.00115 -0.00790 -0.00677 1.85042 A22 1.96138 -0.00001 0.00048 0.00274 0.00319 1.96458 A23 1.90230 -0.00003 0.00017 -0.00150 -0.00132 1.90098 A24 1.91467 0.00035 -0.00215 0.00407 0.00191 1.91658 A25 1.99518 -0.00003 -0.00100 0.00280 0.00180 1.99697 A26 2.10721 0.00143 0.00515 0.00589 0.01104 2.11825 A27 2.18079 -0.00140 -0.00415 -0.00869 -0.01283 2.16796 A28 1.99519 -0.00003 -0.00101 0.00279 0.00179 1.99697 A29 2.10722 0.00143 0.00515 0.00589 0.01103 2.11826 A30 2.18077 -0.00140 -0.00414 -0.00867 -0.01282 2.16795 A31 1.91065 0.00037 -0.00061 0.00249 0.00186 1.91252 A32 1.91448 -0.00037 -0.00702 0.00025 -0.00705 1.90743 A33 1.98558 0.00006 0.00623 -0.00602 0.00020 1.98578 A34 1.96311 -0.00019 -0.00528 -0.00183 -0.00735 1.95576 A35 1.83408 -0.00065 0.00038 -0.00268 -0.00235 1.83173 A36 1.85554 0.00078 0.00719 0.00759 0.01493 1.87048 A37 1.91069 0.00037 -0.00061 0.00247 0.00184 1.91253 A38 1.91453 -0.00037 -0.00703 0.00023 -0.00708 1.90745 A39 1.98555 0.00006 0.00624 -0.00601 0.00022 1.98577 A40 1.96314 -0.00019 -0.00528 -0.00185 -0.00736 1.95577 A41 1.83405 -0.00065 0.00038 -0.00267 -0.00235 1.83170 A42 1.85549 0.00078 0.00719 0.00763 0.01497 1.87046 A43 1.88097 0.00032 0.00449 -0.00029 0.00411 1.88508 A44 1.88904 0.00063 0.00282 0.00626 0.00889 1.89793 A45 1.92407 0.00046 0.00153 0.00392 0.00535 1.92942 A46 1.88904 0.00063 0.00279 0.00632 0.00892 1.89796 A47 1.92408 0.00047 0.00148 0.00399 0.00537 1.92946 A48 1.95460 -0.00241 -0.01208 -0.01946 -0.03152 1.92309 A49 1.88967 0.00053 -0.00181 0.00368 0.00192 1.89159 A50 1.88967 0.00053 -0.00180 0.00368 0.00193 1.89160 D1 -0.96065 0.00027 -0.00088 0.00554 0.00466 -0.95599 D2 1.16326 0.00020 0.00088 0.00392 0.00478 1.16804 D3 -3.08765 0.00032 0.00108 0.00667 0.00772 -3.07993 D4 -3.11983 -0.00004 -0.00189 0.00089 -0.00097 -3.12081 D5 -0.99593 -0.00011 -0.00014 -0.00073 -0.00085 -0.99678 D6 1.03635 0.00001 0.00006 0.00202 0.00208 1.03844 D7 1.08020 -0.00006 0.00103 -0.00021 0.00086 1.08107 D8 -3.07908 -0.00012 0.00279 -0.00183 0.00098 -3.07809 D9 -1.04679 0.00000 0.00299 0.00092 0.00392 -1.04287 D10 1.01395 -0.00041 0.00129 -0.00598 -0.00469 1.00926 D11 -2.12561 -0.00043 0.00167 -0.00708 -0.00541 -2.13102 D12 -3.12371 0.00003 0.00091 -0.00189 -0.00096 -3.12467 D13 0.01992 0.00000 0.00128 -0.00298 -0.00169 0.01824 D14 -0.99749 0.00044 -0.00138 0.00405 0.00267 -0.99483 D15 2.14614 0.00042 -0.00101 0.00295 0.00194 2.14808 D16 -1.08238 -0.00008 -0.00186 0.00061 -0.00129 -1.08366 D17 1.07949 -0.00031 -0.01413 0.00014 -0.01389 1.06560 D18 -3.12814 0.00046 -0.00572 0.00605 0.00029 -3.12785 D19 0.94766 -0.00020 0.00156 -0.00418 -0.00262 0.94504 D20 3.10953 -0.00044 -0.01071 -0.00464 -0.01523 3.09430 D21 -1.09810 0.00033 -0.00230 0.00127 -0.00105 -1.09915 D22 3.10196 0.00000 0.00087 0.00089 0.00174 3.10369 D23 -1.01936 -0.00024 -0.01140 0.00042 -0.01087 -1.03023 D24 1.05619 0.00053 -0.00299 0.00634 0.00331 1.05950 D25 -0.00006 0.00000 0.00001 0.00003 0.00003 -0.00002 D26 2.10606 -0.00021 0.00058 -0.00316 -0.00259 2.10346 D27 -2.11442 0.00015 0.00328 0.00148 0.00476 -2.10966 D28 -2.10620 0.00021 -0.00057 0.00322 0.00266 -2.10353 D29 -0.00008 0.00000 0.00000 0.00003 0.00004 -0.00005 D30 2.06263 0.00036 0.00271 0.00467 0.00739 2.07002 D31 2.11428 -0.00015 -0.00327 -0.00142 -0.00469 2.10959 D32 -2.06279 -0.00036 -0.00270 -0.00460 -0.00732 -2.07010 D33 -0.00008 0.00000 0.00000 0.00004 0.00003 -0.00004 D34 0.96073 -0.00027 0.00087 -0.00559 -0.00471 0.95602 D35 3.11990 0.00004 0.00189 -0.00092 0.00094 3.12084 D36 -1.08012 0.00006 -0.00104 0.00016 -0.00091 -1.08103 D37 -1.16316 -0.00020 -0.00088 -0.00398 -0.00483 -1.16799 D38 0.99602 0.00010 0.00013 0.00068 0.00081 0.99682 D39 3.07918 0.00012 -0.00279 0.00177 -0.00104 3.07814 D40 3.08774 -0.00032 -0.00108 -0.00672 -0.00777 3.07997 D41 -1.03627 -0.00001 -0.00006 -0.00206 -0.00213 -1.03840 D42 1.04689 0.00000 -0.00299 -0.00097 -0.00397 1.04292 D43 -1.01395 0.00041 -0.00130 0.00599 0.00468 -1.00927 D44 2.12558 0.00043 -0.00166 0.00710 0.00543 2.13101 D45 3.12373 -0.00003 -0.00092 0.00188 0.00094 3.12467 D46 -0.01993 -0.00001 -0.00128 0.00299 0.00169 -0.01824 D47 0.99750 -0.00044 0.00137 -0.00404 -0.00267 0.99482 D48 -2.14617 -0.00042 0.00101 -0.00293 -0.00192 -2.14809 D49 1.08240 0.00008 0.00185 -0.00061 0.00128 1.08367 D50 -1.07956 0.00031 0.01412 -0.00009 0.01393 -1.06563 D51 3.12813 -0.00046 0.00571 -0.00604 -0.00029 3.12784 D52 -0.94762 0.00020 -0.00157 0.00417 0.00260 -0.94502 D53 -3.10958 0.00044 0.01070 0.00468 0.01526 -3.09432 D54 1.09811 -0.00033 0.00229 -0.00127 0.00104 1.09914 D55 -3.10193 0.00000 -0.00087 -0.00090 -0.00175 -3.10367 D56 1.01930 0.00024 0.01140 -0.00039 0.01091 1.03021 D57 -1.05620 -0.00053 0.00299 -0.00634 -0.00332 -1.05951 D58 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D59 3.13944 0.00003 -0.00038 0.00117 0.00080 3.14024 D60 -3.13943 -0.00003 0.00039 -0.00118 -0.00080 -3.14024 D61 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D62 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D63 2.13311 -0.00034 -0.01352 0.00080 -0.01265 2.12046 D64 -2.13885 0.00012 -0.00729 0.00741 0.00014 -2.13872 D65 -2.13306 0.00034 0.01353 -0.00084 0.01261 -2.12045 D66 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D67 2.01130 0.00045 0.00623 0.00656 0.01274 2.02403 D68 2.13883 -0.00012 0.00730 -0.00740 -0.00013 2.13871 D69 -2.01121 -0.00046 -0.00623 -0.00661 -0.01279 -2.02400 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.84442 0.00018 0.00533 -0.00008 0.00526 1.84968 D72 -0.24528 0.00013 0.00245 0.00202 0.00442 -0.24086 D73 -2.32987 0.00029 0.00493 0.00183 0.00690 -2.32297 D74 -1.84442 -0.00018 -0.00533 0.00008 -0.00526 -1.84968 D75 0.24528 -0.00013 -0.00245 -0.00202 -0.00442 0.24086 D76 2.32986 -0.00029 -0.00492 -0.00182 -0.00689 2.32296 D77 0.40913 -0.00005 -0.00291 -0.00328 -0.00618 0.40295 D78 2.44841 0.00119 0.00398 0.00728 0.01138 2.45979 D79 -1.69154 -0.00109 -0.00819 -0.01026 -0.01851 -1.71005 D80 -0.40912 0.00005 0.00291 0.00328 0.00617 -0.40295 D81 -2.44841 -0.00119 -0.00400 -0.00725 -0.01137 -2.45977 D82 1.69154 0.00108 0.00822 0.01021 0.01849 1.71003 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029544 0.001800 NO RMS Displacement 0.007225 0.001200 NO Predicted change in Energy=-3.580141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729203 -1.294301 0.113733 2 6 0 2.036988 -0.778334 -0.554903 3 6 0 2.036967 0.778412 -0.554866 4 6 0 0.729149 1.294306 0.113765 5 6 0 0.621907 0.669081 1.486672 6 6 0 0.621936 -0.669119 1.486655 7 1 0 0.709441 -2.386726 0.147626 8 1 0 2.898494 -1.171624 -0.008226 9 1 0 2.898439 1.171697 -0.008132 10 1 0 0.709339 2.386729 0.147687 11 1 0 0.553086 1.280413 2.383109 12 1 0 0.553140 -1.280473 2.383078 13 6 0 -0.433503 -0.775745 -0.765900 14 6 0 -0.433519 0.775726 -0.765883 15 1 0 -0.334072 -1.187305 -1.776806 16 1 0 -0.334124 1.187324 -1.776775 17 1 0 2.104801 -1.169375 -1.577848 18 1 0 2.104812 1.169508 -1.577788 19 6 0 -2.334361 -0.000057 0.280584 20 8 0 -1.726598 -1.144033 -0.286259 21 8 0 -1.726645 1.143943 -0.286222 22 1 0 -3.397886 -0.000091 0.018363 23 1 0 -2.213194 -0.000090 1.372127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556790 0.000000 3 C 2.540356 1.556746 0.000000 4 C 2.588607 2.540354 1.556793 0.000000 5 C 2.398196 2.874977 2.486409 1.512376 0.000000 6 C 1.512374 2.486415 2.874973 2.398199 1.338200 7 H 1.093130 2.200648 3.503415 3.681240 3.337464 8 H 2.176177 1.093492 2.200837 3.286602 3.287213 9 H 3.286576 2.200835 1.093492 2.176170 2.769416 10 H 3.681240 3.503414 2.200650 1.093129 2.179642 11 H 3.436602 3.882308 3.329505 2.276206 1.087227 12 H 2.276207 3.329517 3.882302 3.436604 2.146867 13 C 1.547430 2.479486 2.926288 2.531932 2.876716 14 C 2.531928 2.926264 2.479484 1.547418 2.489840 15 H 2.171668 2.698561 3.313459 3.295920 3.874320 16 H 3.295929 3.313451 2.698582 2.171666 3.439863 17 H 2.183878 1.097237 2.201129 3.289939 3.869132 18 H 3.289969 2.201132 1.097237 2.183890 3.440982 19 C 3.329915 4.518014 4.518020 3.329909 3.262194 20 O 2.492696 3.790843 4.234663 3.483706 3.456319 21 O 3.483703 4.234651 3.790852 2.492693 2.980661 22 H 4.326308 5.520159 5.520171 4.326312 4.331565 23 H 3.451990 4.731084 4.731093 3.452001 2.915254 6 7 8 9 10 6 C 0.000000 7 H 2.179640 0.000000 8 H 2.769459 2.508529 0.000000 9 H 3.287166 4.180711 2.343320 0.000000 10 H 3.337466 4.773455 4.180740 2.508534 0.000000 11 H 2.146868 4.297644 4.151134 3.351199 2.499092 12 H 1.087226 2.499094 3.351249 4.151079 4.297644 13 C 2.489845 2.176261 3.439912 3.933012 3.484534 14 C 2.876715 3.484531 3.933005 3.439902 2.176251 15 H 3.439862 2.496191 3.684780 4.375183 4.191193 16 H 3.874327 4.191203 4.375182 3.684808 2.496186 17 H 3.440978 2.531054 1.758883 2.928223 4.191737 18 H 3.869145 4.191767 2.928200 1.758883 2.531055 19 C 3.262199 3.870220 5.370173 5.370155 3.870209 20 O 2.980668 2.768905 4.633524 5.179858 4.311424 21 O 3.456316 4.311423 5.179869 4.633520 2.768901 22 H 4.331564 4.752144 6.404499 6.404491 4.752150 23 H 2.915249 3.967018 5.422843 5.422821 3.967033 11 12 13 14 15 11 H 0.000000 12 H 2.560886 0.000000 13 C 3.888111 3.338305 0.000000 14 C 3.338300 3.888111 1.551471 0.000000 15 H 4.917477 4.254464 1.095992 2.210282 0.000000 16 H 4.254461 4.917483 2.210291 1.095990 2.374629 17 H 4.909019 4.255459 2.693917 3.299359 2.447040 18 H 4.255451 4.909028 3.299426 2.693953 3.397400 19 C 3.794412 3.794418 2.304362 2.304372 3.105410 20 O 4.266195 3.513002 1.427511 2.363803 2.040278 21 O 3.512994 4.266191 2.363792 1.427527 3.097712 22 H 4.779319 4.779316 3.162954 3.162974 3.744204 23 H 3.211554 3.211543 2.887923 2.887943 3.854395 16 17 18 19 20 16 H 0.000000 17 H 3.397345 0.000000 18 H 2.447105 2.338883 0.000000 19 C 3.105406 4.952498 4.952544 0.000000 20 O 3.097716 4.043324 4.658350 1.413990 0.000000 21 O 2.040280 4.658295 4.043372 1.413975 2.287976 22 H 3.744210 5.847622 5.847679 1.095374 2.048072 23 H 3.854405 5.358606 5.358650 1.098247 2.072589 21 22 23 21 O 0.000000 22 H 2.048081 0.000000 23 H 2.072598 1.798936 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 0.728909 -1.294304 0.107173 2 6 0 2.032717 -0.778379 -0.569216 3 6 0 2.032732 0.778367 -0.569209 4 6 0 0.728912 1.294303 0.107155 5 6 0 0.629799 0.669107 1.480686 6 6 0 0.629798 -0.669093 1.480695 7 1 0 0.709324 -2.386728 0.141203 8 1 0 2.897441 -1.171678 -0.027650 9 1 0 2.897439 1.171643 -0.027600 10 1 0 0.709328 2.386727 0.141173 11 1 0 0.566308 1.280457 2.377504 12 1 0 0.566305 -1.280429 2.377522 13 6 0 -0.438981 -0.775739 -0.765561 14 6 0 -0.438963 0.775732 -0.765573 15 1 0 -0.345556 -1.187320 -1.777031 16 1 0 -0.345555 1.187309 -1.777045 17 1 0 2.094455 -1.169441 -1.592538 18 1 0 2.094518 1.169441 -1.592523 19 6 0 -2.333584 0.000012 0.292162 20 8 0 -1.729218 -1.143988 -0.278253 21 8 0 -1.729213 1.143988 -0.278260 22 1 0 -3.398645 -0.000003 0.036251 23 1 0 -2.205946 -0.000003 1.382967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388140 1.1641876 1.0614387 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1304092535 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Endo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000120 0.000003 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670416 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 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 0.000285953 0.000620819 0.000759097 2 6 -0.000023034 0.000313630 -0.000030122 3 6 -0.000023552 -0.000313606 -0.000028738 4 6 0.000289515 -0.000621227 0.000760689 5 6 0.000155305 0.001028392 -0.000227722 6 6 0.000155590 -0.001027192 -0.000227630 7 1 -0.000008837 -0.000483824 0.000035096 8 1 0.000459423 0.000082397 0.000175153 9 1 0.000459921 -0.000082350 0.000174744 10 1 -0.000008742 0.000484037 0.000035302 11 1 -0.000026818 -0.000409385 -0.000181241 12 1 -0.000026730 0.000409070 -0.000181185 13 6 -0.001286913 -0.001190669 0.000413078 14 6 -0.001300700 0.001188486 0.000416552 15 1 -0.000102956 -0.000153736 -0.000568453 16 1 -0.000102114 0.000153337 -0.000569290 17 1 0.000017370 0.000056900 -0.000164144 18 1 0.000016645 -0.000056931 -0.000164075 19 6 -0.000238637 -0.000006796 -0.000772860 20 8 0.001059583 0.000981598 -0.000145898 21 8 0.001063526 -0.000976459 -0.000147939 22 1 -0.000703309 0.000001779 -0.000120751 23 1 -0.000110487 0.000001733 0.000760337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300700 RMS 0.000527408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840256 RMS 0.000254604 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.78D-04 DEPred=-3.58D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-02 DXNew= 8.4853D-01 2.5835D-01 Trust test= 1.06D+00 RLast= 8.61D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08304 Eigenvalues --- 0.08388 0.08821 0.09074 0.09865 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14946 0.16000 Eigenvalues --- 0.16847 0.18518 0.20502 0.23419 0.24229 Eigenvalues --- 0.25540 0.25597 0.27294 0.27647 0.28065 Eigenvalues --- 0.30086 0.32564 0.32904 0.33024 0.33092 Eigenvalues --- 0.33183 0.33193 0.33359 0.33382 0.33846 Eigenvalues --- 0.34069 0.35482 0.35886 0.36215 0.36471 Eigenvalues --- 0.37851 0.39038 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21053730D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07277 -0.07277 Iteration 1 RMS(Cart)= 0.00577312 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R2 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R3 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R4 2.92422 0.00084 -0.00007 0.00327 0.00320 2.92742 R5 2.94182 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R6 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R7 2.07348 0.00013 -0.00008 0.00033 0.00025 2.07372 R8 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R9 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R10 2.07348 0.00013 -0.00008 0.00033 0.00025 2.07372 R11 2.85798 -0.00049 -0.00015 -0.00170 -0.00185 2.85613 R12 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R13 2.92420 0.00084 -0.00007 0.00328 0.00321 2.92741 R14 2.52883 0.00035 0.00032 0.00050 0.00081 2.52965 R15 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R16 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05372 R17 2.93186 0.00064 0.00018 0.00271 0.00288 2.93474 R18 2.07113 0.00057 0.00007 0.00160 0.00167 2.07280 R19 2.69761 -0.00072 -0.00114 -0.00205 -0.00319 2.69442 R20 2.07112 0.00057 0.00007 0.00160 0.00167 2.07279 R21 2.69763 -0.00073 -0.00115 -0.00206 -0.00321 2.69443 R22 2.67205 -0.00006 -0.00110 -0.00044 -0.00155 2.67051 R23 2.67203 -0.00005 -0.00110 -0.00044 -0.00154 2.67049 R24 2.06996 0.00071 0.00036 0.00207 0.00243 2.07239 R25 2.07539 0.00075 0.00053 0.00219 0.00271 2.07810 A1 1.88859 -0.00017 0.00018 -0.00058 -0.00040 1.88819 A2 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A3 1.85041 0.00011 -0.00049 0.00114 0.00065 1.85106 A4 1.96458 0.00001 0.00023 -0.00035 -0.00012 1.96445 A5 1.90098 0.00010 -0.00010 0.00043 0.00033 1.90131 A6 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A7 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A8 1.90489 0.00016 -0.00025 0.00207 0.00183 1.90672 A9 1.91157 0.00001 -0.00028 0.00045 0.00017 1.91174 A10 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A11 1.93522 -0.00003 -0.00008 -0.00094 -0.00103 1.93419 A12 1.86420 0.00004 0.00043 0.00049 0.00092 1.86512 A13 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A14 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A15 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A16 1.90487 0.00016 -0.00025 0.00208 0.00184 1.90671 A17 1.91158 0.00001 -0.00028 0.00044 0.00016 1.91174 A18 1.86421 0.00004 0.00043 0.00049 0.00092 1.86512 A19 1.88858 -0.00017 0.00018 -0.00058 -0.00040 1.88818 A20 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A21 1.85042 0.00011 -0.00049 0.00114 0.00065 1.85106 A22 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A23 1.90098 0.00010 -0.00010 0.00043 0.00033 1.90131 A24 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A25 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A26 2.11825 0.00021 0.00080 0.00181 0.00261 2.12087 A27 2.16796 -0.00028 -0.00093 -0.00191 -0.00284 2.16512 A28 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A29 2.11826 0.00021 0.00080 0.00181 0.00261 2.12087 A30 2.16795 -0.00028 -0.00093 -0.00191 -0.00284 2.16512 A31 1.91252 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A32 1.90743 0.00001 -0.00051 0.00031 -0.00022 1.90722 A33 1.98578 0.00044 0.00001 0.00320 0.00323 1.98901 A34 1.95576 0.00007 -0.00053 -0.00081 -0.00135 1.95441 A35 1.83173 -0.00025 -0.00017 -0.00080 -0.00098 1.83075 A36 1.87048 -0.00010 0.00109 -0.00097 0.00012 1.87060 A37 1.91253 -0.00016 0.00013 -0.00096 -0.00083 1.91170 A38 1.90745 0.00001 -0.00052 0.00030 -0.00023 1.90722 A39 1.98577 0.00044 0.00002 0.00321 0.00323 1.98900 A40 1.95577 0.00007 -0.00054 -0.00083 -0.00136 1.95441 A41 1.83170 -0.00025 -0.00017 -0.00077 -0.00095 1.83075 A42 1.87046 -0.00010 0.00109 -0.00097 0.00013 1.87059 A43 1.88508 -0.00062 0.00030 -0.00109 -0.00083 1.88426 A44 1.89793 0.00027 0.00065 0.00134 0.00198 1.89991 A45 1.92942 0.00011 0.00039 0.00010 0.00049 1.92992 A46 1.89796 0.00026 0.00065 0.00131 0.00195 1.89991 A47 1.92946 0.00011 0.00039 0.00007 0.00046 1.92992 A48 1.92309 -0.00013 -0.00229 -0.00165 -0.00394 1.91915 A49 1.89159 0.00062 0.00014 0.00438 0.00449 1.89608 A50 1.89160 0.00062 0.00014 0.00437 0.00448 1.89608 D1 -0.95599 0.00001 0.00034 -0.00029 0.00005 -0.95594 D2 1.16804 -0.00012 0.00035 -0.00141 -0.00107 1.16697 D3 -3.07993 0.00001 0.00056 0.00061 0.00118 -3.07875 D4 -3.12081 0.00008 -0.00007 0.00069 0.00062 -3.12019 D5 -0.99678 -0.00006 -0.00006 -0.00044 -0.00050 -0.99728 D6 1.03844 0.00008 0.00015 0.00159 0.00174 1.04018 D7 1.08107 0.00010 0.00006 0.00051 0.00057 1.08164 D8 -3.07809 -0.00004 0.00007 -0.00061 -0.00054 -3.07863 D9 -1.04287 0.00010 0.00029 0.00141 0.00170 -1.04117 D10 1.00926 0.00001 -0.00034 0.00040 0.00006 1.00933 D11 -2.13102 0.00002 -0.00039 -0.00093 -0.00132 -2.13234 D12 -3.12467 -0.00003 -0.00007 -0.00049 -0.00056 -3.12523 D13 0.01824 -0.00002 -0.00012 -0.00182 -0.00195 0.01629 D14 -0.99483 -0.00008 0.00019 -0.00086 -0.00066 -0.99548 D15 2.14808 -0.00007 0.00014 -0.00219 -0.00205 2.14603 D16 -1.08366 0.00004 -0.00009 0.00009 0.00000 -1.08366 D17 1.06560 0.00003 -0.00101 -0.00134 -0.00235 1.06325 D18 -3.12785 0.00019 0.00002 -0.00026 -0.00023 -3.12808 D19 0.94504 -0.00005 -0.00019 0.00023 0.00003 0.94507 D20 3.09430 -0.00006 -0.00111 -0.00121 -0.00232 3.09199 D21 -1.09915 0.00010 -0.00008 -0.00013 -0.00020 -1.09935 D22 3.10369 -0.00004 0.00013 -0.00015 -0.00003 3.10366 D23 -1.03023 -0.00005 -0.00079 -0.00159 -0.00238 -1.03261 D24 1.05950 0.00012 0.00024 -0.00051 -0.00026 1.05924 D25 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 2.10346 0.00009 -0.00019 0.00135 0.00116 2.10462 D27 -2.10966 -0.00002 0.00035 0.00009 0.00043 -2.10923 D28 -2.10353 -0.00009 0.00019 -0.00131 -0.00111 -2.10465 D29 -0.00005 0.00000 0.00000 0.00002 0.00003 -0.00002 D30 2.07002 -0.00011 0.00054 -0.00123 -0.00069 2.06932 D31 2.10959 0.00002 -0.00034 -0.00005 -0.00039 2.10920 D32 -2.07010 0.00011 -0.00053 0.00128 0.00075 -2.06936 D33 -0.00004 0.00000 0.00000 0.00002 0.00003 -0.00002 D34 0.95602 -0.00001 -0.00034 0.00027 -0.00007 0.95595 D35 3.12084 -0.00008 0.00007 -0.00070 -0.00063 3.12020 D36 -1.08103 -0.00010 -0.00007 -0.00053 -0.00059 -1.08163 D37 -1.16799 0.00012 -0.00035 0.00139 0.00104 -1.16695 D38 0.99682 0.00006 0.00006 0.00042 0.00048 0.99730 D39 3.07814 0.00004 -0.00008 0.00059 0.00051 3.07865 D40 3.07997 -0.00001 -0.00057 -0.00064 -0.00120 3.07877 D41 -1.03840 -0.00008 -0.00015 -0.00161 -0.00177 -1.04016 D42 1.04292 -0.00010 -0.00029 -0.00144 -0.00173 1.04119 D43 -1.00927 -0.00001 0.00034 -0.00040 -0.00006 -1.00933 D44 2.13101 -0.00002 0.00040 0.00093 0.00133 2.13234 D45 3.12467 0.00003 0.00007 0.00049 0.00056 3.12522 D46 -0.01824 0.00002 0.00012 0.00183 0.00195 -0.01629 D47 0.99482 0.00008 -0.00019 0.00086 0.00066 0.99548 D48 -2.14809 0.00007 -0.00014 0.00219 0.00205 -2.14603 D49 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08366 D50 -1.06563 -0.00003 0.00101 0.00135 0.00236 -1.06326 D51 3.12784 -0.00019 -0.00002 0.00027 0.00024 3.12808 D52 -0.94502 0.00005 0.00019 -0.00024 -0.00005 -0.94507 D53 -3.09432 0.00006 0.00111 0.00122 0.00233 -3.09199 D54 1.09914 -0.00010 0.00008 0.00014 0.00021 1.09935 D55 -3.10367 0.00004 -0.00013 0.00014 0.00001 -3.10366 D56 1.03021 0.00005 0.00079 0.00160 0.00239 1.03260 D57 -1.05951 -0.00011 -0.00024 0.00052 0.00027 -1.05924 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 3.14024 -0.00001 0.00006 0.00138 0.00144 -3.14151 D60 -3.14024 0.00001 -0.00006 -0.00138 -0.00144 3.14151 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D63 2.12046 -0.00005 -0.00092 -0.00083 -0.00175 2.11871 D64 -2.13872 -0.00028 0.00001 -0.00283 -0.00282 -2.14154 D65 -2.12045 0.00005 0.00092 0.00083 0.00175 -2.11870 D66 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 D67 2.02403 -0.00023 0.00093 -0.00202 -0.00109 2.02294 D68 2.13871 0.00029 -0.00001 0.00284 0.00283 2.14154 D69 -2.02400 0.00023 -0.00093 0.00200 0.00107 -2.02293 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.84968 -0.00004 0.00038 0.00749 0.00788 1.85756 D72 -0.24086 0.00007 0.00032 0.00740 0.00773 -0.23313 D73 -2.32297 0.00017 0.00050 0.00920 0.00972 -2.31325 D74 -1.84968 0.00005 -0.00038 -0.00750 -0.00789 -1.85757 D75 0.24086 -0.00007 -0.00032 -0.00740 -0.00773 0.23313 D76 2.32296 -0.00017 -0.00050 -0.00920 -0.00971 2.31325 D77 0.40295 -0.00028 -0.00045 -0.01307 -0.01352 0.38943 D78 2.45979 -0.00016 0.00083 -0.01140 -0.01057 2.44922 D79 -1.71005 -0.00009 -0.00135 -0.01252 -0.01386 -1.72391 D80 -0.40295 0.00028 0.00045 0.01307 0.01352 -0.38943 D81 -2.45977 0.00016 -0.00083 0.01138 0.01055 -2.44922 D82 1.71003 0.00009 0.00135 0.01254 0.01388 1.72391 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045507 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-3.085715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731668 -1.294430 0.115849 2 6 0 2.038569 -0.778085 -0.556238 3 6 0 2.038540 0.778163 -0.556208 4 6 0 0.731611 1.294432 0.115888 5 6 0 0.628135 0.669293 1.488047 6 6 0 0.628162 -0.669337 1.488027 7 1 0 0.712518 -2.387504 0.150246 8 1 0 2.902991 -1.169635 -0.011935 9 1 0 2.902938 1.169724 -0.011875 10 1 0 0.712414 2.387503 0.150319 11 1 0 0.560330 1.277819 2.385934 12 1 0 0.560383 -1.277891 2.385896 13 6 0 -0.435036 -0.776510 -0.761841 14 6 0 -0.435066 0.776488 -0.761815 15 1 0 -0.336456 -1.187026 -1.774212 16 1 0 -0.336510 1.187041 -1.774173 17 1 0 2.103583 -1.168124 -1.579887 18 1 0 2.103556 1.168244 -1.579841 19 6 0 -2.342654 -0.000060 0.275455 20 8 0 -1.726990 -1.143028 -0.282787 21 8 0 -1.727038 1.142942 -0.282748 22 1 0 -3.404573 -0.000077 0.001614 23 1 0 -2.237275 -0.000077 1.370078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557660 0.000000 3 C 2.540712 1.556247 0.000000 4 C 2.588862 2.540712 1.557662 0.000000 5 C 2.397886 2.874601 2.485976 1.511399 0.000000 6 C 1.511399 2.485979 2.874599 2.397886 1.338631 7 H 1.093782 2.201763 3.504120 3.682145 3.337790 8 H 2.178657 1.093985 2.199415 3.286769 3.287335 9 H 3.286759 2.199415 1.093985 2.178654 2.770365 10 H 3.682145 3.504120 2.201765 1.093782 2.179189 11 H 3.434982 3.881792 3.330310 2.276559 1.086785 12 H 2.276560 3.330314 3.881789 3.434982 2.145286 13 C 1.549123 2.482136 2.928800 2.533826 2.877964 14 C 2.533824 2.928793 2.482137 1.549117 2.490737 15 H 2.173651 2.700266 3.314530 3.297101 3.875396 16 H 3.297103 3.314527 2.700275 2.173648 3.441030 17 H 2.184863 1.097367 2.200041 3.289702 3.868497 18 H 3.289712 2.200041 1.097367 2.184869 3.440604 19 C 3.339509 4.526826 4.526826 3.339502 3.277804 20 O 2.495362 3.793072 4.236148 3.484949 3.459332 21 O 3.484953 4.236147 3.793076 2.495359 2.984443 22 H 4.335538 5.526689 5.526691 4.335532 4.349744 23 H 3.473192 4.753823 4.753823 3.473188 2.944919 6 7 8 9 10 6 C 0.000000 7 H 2.179190 0.000000 8 H 2.770384 2.511510 0.000000 9 H 3.287317 4.180681 2.339359 0.000000 10 H 3.337789 4.775007 4.180692 2.511511 0.000000 11 H 2.145287 4.296050 4.150646 3.353950 2.500501 12 H 1.086784 2.500503 3.353971 4.150625 4.296049 13 C 2.490740 2.178092 3.443738 3.936032 3.487069 14 C 2.877961 3.487068 3.936031 3.443736 2.178088 15 H 3.441031 2.499006 3.687810 4.376503 4.192994 16 H 3.875395 4.192996 4.376503 3.687821 2.499004 17 H 3.440603 2.532846 1.759981 2.926289 4.191831 18 H 3.868502 4.191841 2.926278 1.759981 2.532849 19 C 3.277806 3.879386 5.382127 5.382117 3.879375 20 O 2.984444 2.772622 4.637973 5.182514 4.313110 21 O 3.459331 4.313115 5.182521 4.637970 2.772617 22 H 4.349746 4.761547 6.415093 6.415085 4.761537 23 H 2.944920 3.986110 5.449785 5.449772 3.986103 11 12 13 14 15 11 H 0.000000 12 H 2.555710 0.000000 13 C 3.888380 3.339235 0.000000 14 C 3.339232 3.888378 1.552997 0.000000 15 H 4.917977 4.256651 1.096876 2.211347 0.000000 16 H 4.256648 4.917976 2.211347 1.096875 2.374067 17 H 4.908360 4.256871 2.695765 3.300832 2.447837 18 H 4.256868 4.908363 3.300854 2.695781 3.396871 19 C 3.809778 3.809782 2.306049 2.306046 3.104006 20 O 4.267833 3.517404 1.425823 2.362854 2.039575 21 O 3.517400 4.267832 2.362857 1.425829 3.096277 22 H 4.799839 4.799843 3.162888 3.162887 3.738415 23 H 3.239070 3.239072 2.897584 2.897582 3.861155 16 17 18 19 20 16 H 0.000000 17 H 3.396852 0.000000 18 H 2.447864 2.336367 0.000000 19 C 3.103997 4.957387 4.957402 0.000000 20 O 3.096270 4.044302 4.658047 1.413172 0.000000 21 O 2.039574 4.658031 4.044322 1.413162 2.285971 22 H 3.738406 5.848526 5.848543 1.096660 2.049758 23 H 3.861149 5.376772 5.376784 1.099683 2.073329 21 22 23 21 O 0.000000 22 H 2.049751 0.000000 23 H 2.073323 1.798688 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 0.730981 -1.294430 0.107633 2 6 0 2.033318 -0.778125 -0.573287 3 6 0 2.033320 0.778122 -0.573290 4 6 0 0.730976 1.294431 0.107617 5 6 0 0.636768 0.669324 1.480458 6 6 0 0.636769 -0.669307 1.480466 7 1 0 0.712043 -2.387503 0.142181 8 1 0 2.901393 -1.169681 -0.034834 9 1 0 2.901386 1.169679 -0.034822 10 1 0 0.712033 2.387504 0.142154 11 1 0 0.575048 1.277869 2.378769 12 1 0 0.575051 -1.277841 2.378785 13 6 0 -0.441621 -0.776505 -0.762159 14 6 0 -0.441620 0.776492 -0.762166 15 1 0 -0.349897 -1.187044 -1.775165 16 1 0 -0.349904 1.187022 -1.775176 17 1 0 2.091400 -1.168186 -1.597345 18 1 0 2.091420 1.168181 -1.597348 19 6 0 -2.342165 0.000004 0.287996 20 8 0 -1.730313 -1.142988 -0.274372 21 8 0 -1.730316 1.142982 -0.274381 22 1 0 -3.405912 0.000002 0.021342 23 1 0 -2.229387 0.000008 1.381881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401068 1.1612075 1.0588870 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8118978337 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Endo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000681 -0.000001 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585700989 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 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 0.000092351 -0.000002099 0.000341510 2 6 -0.000249634 0.000135618 -0.000058477 3 6 -0.000250116 -0.000135422 -0.000057946 4 6 0.000094241 0.000002220 0.000342227 5 6 -0.000130744 0.000143222 -0.000074451 6 6 -0.000130089 -0.000143113 -0.000074573 7 1 0.000004854 -0.000090266 -0.000029243 8 1 0.000018505 -0.000070297 0.000044290 9 1 0.000018655 0.000070188 0.000044067 10 1 0.000004939 0.000090247 -0.000029359 11 1 0.000002912 -0.000024994 -0.000075818 12 1 0.000002886 0.000024804 -0.000075776 13 6 -0.000247102 -0.000267818 -0.000243043 14 6 -0.000250045 0.000268815 -0.000244184 15 1 -0.000013266 -0.000033412 -0.000067389 16 1 -0.000012784 0.000033477 -0.000067672 17 1 0.000038171 -0.000046669 -0.000023799 18 1 0.000037878 0.000046766 -0.000023881 19 6 -0.000251119 -0.000002881 0.000264797 20 8 0.000522579 -0.000188804 0.000161026 21 8 0.000526446 0.000190958 0.000158675 22 1 0.000059694 -0.000000258 -0.000268547 23 1 0.000110787 -0.000000283 0.000057566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526446 RMS 0.000163972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385023 RMS 0.000087845 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.09D-05 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2539D-01 Trust test= 9.91D-01 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01048 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04834 0.04886 Eigenvalues --- 0.04944 0.05005 0.05550 0.06534 0.06856 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08226 Eigenvalues --- 0.08376 0.08840 0.09663 0.10132 0.10214 Eigenvalues --- 0.11744 0.12147 0.12400 0.15073 0.16000 Eigenvalues --- 0.16865 0.18519 0.21735 0.23573 0.24238 Eigenvalues --- 0.25352 0.25541 0.27289 0.28067 0.28756 Eigenvalues --- 0.29824 0.32489 0.32904 0.33024 0.33089 Eigenvalues --- 0.33192 0.33193 0.33349 0.33382 0.33760 Eigenvalues --- 0.33930 0.34894 0.35906 0.36215 0.36244 Eigenvalues --- 0.37213 0.39065 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.97971650D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98545 0.03377 -0.01922 Iteration 1 RMS(Cart)= 0.00125702 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94355 -0.00011 -0.00003 -0.00026 -0.00028 2.94327 R2 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R3 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R4 2.92742 -0.00010 -0.00006 0.00025 0.00019 2.92761 R5 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R6 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R7 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R8 2.94355 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R9 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R10 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R11 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R12 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R13 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92760 R14 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R15 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R16 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R17 2.93474 0.00025 0.00000 0.00177 0.00177 2.93651 R18 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R19 2.69442 -0.00038 -0.00026 -0.00112 -0.00137 2.69304 R20 2.07279 0.00007 0.00000 0.00036 0.00036 2.07315 R21 2.69443 -0.00039 -0.00026 -0.00112 -0.00138 2.69305 R22 2.67051 0.00021 -0.00027 0.00042 0.00015 2.67065 R23 2.67049 0.00021 -0.00027 0.00043 0.00016 2.67065 R24 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R25 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 A1 1.88819 0.00005 0.00005 0.00070 0.00076 1.88894 A2 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A3 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A4 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A5 1.90131 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A6 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A7 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A8 1.90672 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A9 1.91174 0.00000 -0.00008 0.00024 0.00016 1.91190 A10 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A11 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A12 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A13 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A14 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A15 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A16 1.90671 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A17 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91190 A18 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A19 1.88818 0.00005 0.00005 0.00071 0.00076 1.88894 A20 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A21 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A22 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A23 1.90131 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A24 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A25 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A26 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A27 2.16512 0.00001 -0.00021 -0.00023 -0.00044 2.16468 A28 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A29 2.12087 -0.00004 0.00017 0.00004 0.00021 2.12108 A30 2.16512 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A31 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A32 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90800 A33 1.98901 -0.00023 -0.00004 -0.00204 -0.00208 1.98692 A34 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A35 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83077 A36 1.87060 0.00008 0.00029 0.00065 0.00094 1.87154 A37 1.91170 0.00000 0.00005 -0.00023 -0.00019 1.91152 A38 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90801 A39 1.98900 -0.00023 -0.00004 -0.00204 -0.00208 1.98692 A40 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A41 1.83075 0.00008 -0.00003 0.00006 0.00002 1.83077 A42 1.87059 0.00008 0.00029 0.00066 0.00095 1.87154 A43 1.88426 0.00009 0.00009 0.00052 0.00061 1.88486 A44 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A45 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A46 1.89991 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A47 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A48 1.91915 0.00019 -0.00055 0.00142 0.00087 1.92001 A49 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 A50 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 D1 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95501 D2 1.16697 0.00008 0.00011 0.00065 0.00076 1.16773 D3 -3.07875 0.00003 0.00013 0.00030 0.00043 -3.07832 D4 -3.12019 0.00002 -0.00003 0.00003 0.00000 -3.12019 D5 -0.99728 0.00000 -0.00001 -0.00016 -0.00017 -0.99746 D6 1.04018 -0.00004 0.00001 -0.00052 -0.00050 1.03967 D7 1.08164 0.00002 0.00001 0.00019 0.00020 1.08184 D8 -3.07863 0.00000 0.00003 0.00001 0.00003 -3.07860 D9 -1.04117 -0.00004 0.00005 -0.00035 -0.00030 -1.04147 D10 1.00933 -0.00010 -0.00009 -0.00092 -0.00102 1.00831 D11 -2.13234 -0.00006 -0.00008 -0.00091 -0.00099 -2.13333 D12 -3.12523 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D13 0.01629 0.00002 0.00000 -0.00025 -0.00025 0.01604 D14 -0.99548 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D15 2.14603 0.00000 0.00007 -0.00078 -0.00071 2.14532 D16 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D17 1.06325 0.00004 -0.00023 0.00131 0.00108 1.06433 D18 -3.12808 0.00005 0.00001 0.00146 0.00147 -3.12661 D19 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D20 3.09199 0.00004 -0.00026 0.00169 0.00143 3.09342 D21 -1.09935 0.00005 -0.00002 0.00184 0.00182 -1.09752 D22 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D23 -1.03261 0.00003 -0.00017 0.00142 0.00125 -1.03136 D24 1.05924 0.00004 0.00007 0.00157 0.00164 1.06088 D25 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10462 -0.00005 -0.00007 -0.00030 -0.00036 2.10426 D27 -2.10923 -0.00004 0.00009 -0.00056 -0.00047 -2.10970 D28 -2.10465 0.00005 0.00007 0.00031 0.00038 -2.10427 D29 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D30 2.06932 0.00001 0.00015 -0.00025 -0.00010 2.06923 D31 2.10920 0.00004 -0.00008 0.00057 0.00049 2.10969 D32 -2.06936 -0.00001 -0.00015 0.00027 0.00012 -2.06924 D33 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D34 0.95595 -0.00009 -0.00009 -0.00085 -0.00094 0.95501 D35 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12020 D36 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D37 -1.16695 -0.00008 -0.00011 -0.00066 -0.00077 -1.16772 D38 0.99730 0.00000 0.00001 0.00015 0.00016 0.99746 D39 3.07865 0.00000 -0.00003 -0.00002 -0.00004 3.07861 D40 3.07877 -0.00003 -0.00013 -0.00031 -0.00044 3.07833 D41 -1.04016 0.00004 -0.00002 0.00051 0.00049 -1.03967 D42 1.04119 0.00004 -0.00005 0.00034 0.00029 1.04148 D43 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00831 D44 2.13234 0.00006 0.00009 0.00091 0.00099 2.13333 D45 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D46 -0.01629 -0.00002 0.00000 0.00025 0.00025 -0.01604 D47 0.99548 0.00003 -0.00006 0.00080 0.00074 0.99622 D48 -2.14603 0.00000 -0.00007 0.00078 0.00071 -2.14532 D49 1.08366 -0.00001 0.00002 -0.00009 -0.00007 1.08359 D50 -1.06326 -0.00004 0.00023 -0.00130 -0.00107 -1.06433 D51 3.12808 -0.00005 -0.00001 -0.00146 -0.00147 3.12661 D52 -0.94507 -0.00001 0.00005 -0.00048 -0.00043 -0.94550 D53 -3.09199 -0.00004 0.00026 -0.00169 -0.00143 -3.09342 D54 1.09935 -0.00005 0.00002 -0.00184 -0.00183 1.09752 D55 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D56 1.03260 -0.00003 0.00017 -0.00141 -0.00124 1.03136 D57 -1.05924 -0.00004 -0.00007 -0.00157 -0.00164 -1.06088 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14151 -0.00004 -0.00001 -0.00002 -0.00003 -3.14154 D60 3.14151 0.00004 0.00001 0.00002 0.00003 3.14154 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11871 0.00010 -0.00022 0.00141 0.00119 2.11990 D64 -2.14154 0.00023 0.00004 0.00252 0.00257 -2.13897 D65 -2.11870 -0.00010 0.00022 -0.00141 -0.00120 -2.11990 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 2.02294 0.00013 0.00026 0.00111 0.00137 2.02431 D68 2.14154 -0.00023 -0.00004 -0.00252 -0.00257 2.13897 D69 -2.02293 -0.00013 -0.00026 -0.00112 -0.00138 -2.02431 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.85756 -0.00004 -0.00001 0.00189 0.00188 1.85944 D72 -0.23313 0.00004 -0.00003 0.00328 0.00325 -0.22988 D73 -2.31325 -0.00001 -0.00001 0.00223 0.00222 -2.31103 D74 -1.85757 0.00004 0.00001 -0.00189 -0.00187 -1.85944 D75 0.23313 -0.00004 0.00003 -0.00328 -0.00325 0.22988 D76 2.31325 0.00001 0.00001 -0.00223 -0.00222 2.31103 D77 0.38943 -0.00005 0.00008 -0.00552 -0.00545 0.38398 D78 2.44922 -0.00016 0.00037 -0.00673 -0.00636 2.44287 D79 -1.72391 -0.00001 -0.00015 -0.00561 -0.00576 -1.72967 D80 -0.38943 0.00005 -0.00008 0.00552 0.00545 -0.38398 D81 -2.44922 0.00016 -0.00037 0.00673 0.00635 -2.44287 D82 1.72391 0.00001 0.00015 0.00561 0.00576 1.72967 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005777 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-5.011487D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732106 -1.294665 0.115736 2 6 0 2.038576 -0.778024 -0.556616 3 6 0 2.038546 0.778102 -0.556588 4 6 0 0.732052 1.294667 0.115776 5 6 0 0.627210 0.669362 1.487377 6 6 0 0.627238 -0.669408 1.487356 7 1 0 0.713208 -2.387918 0.150018 8 1 0 2.903075 -1.169561 -0.012167 9 1 0 2.903026 1.169653 -0.012120 10 1 0 0.713108 2.387919 0.150094 11 1 0 0.558501 1.277417 2.385347 12 1 0 0.558556 -1.277493 2.385307 13 6 0 -0.434822 -0.776977 -0.761972 14 6 0 -0.434852 0.776959 -0.761948 15 1 0 -0.337539 -1.188062 -1.774443 16 1 0 -0.337587 1.188079 -1.774406 17 1 0 2.103781 -1.168297 -1.580232 18 1 0 2.103741 1.168414 -1.580190 19 6 0 -2.341832 -0.000062 0.276576 20 8 0 -1.724835 -1.143345 -0.279744 21 8 0 -1.724882 1.143260 -0.279708 22 1 0 -3.402832 -0.000079 -0.001443 23 1 0 -2.239744 -0.000077 1.371782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557510 0.000000 3 C 2.540702 1.556126 0.000000 4 C 2.589332 2.540702 1.557511 0.000000 5 C 2.397875 2.874855 2.486260 1.511055 0.000000 6 C 1.511055 2.486261 2.874853 2.397875 1.338770 7 H 1.093954 2.201747 3.504211 3.682793 3.338096 8 H 2.178329 1.094114 2.199363 3.286660 3.287831 9 H 3.286656 2.199363 1.094114 2.178328 2.770942 10 H 3.682793 3.504211 2.201748 1.093954 2.179252 11 H 3.434659 3.882088 3.330891 2.276262 1.086647 12 H 2.276262 3.330892 3.882086 3.434659 2.145050 13 C 1.549223 2.481908 2.928822 2.534511 2.877391 14 C 2.534511 2.928819 2.481909 1.549222 2.489782 15 H 2.174461 2.701325 3.315833 3.298621 3.875595 16 H 3.298621 3.315830 2.701327 2.174461 3.440804 17 H 2.184895 1.097431 2.200130 3.290027 3.868783 18 H 3.290031 2.200130 1.097431 2.184897 3.440809 19 C 3.339306 4.526302 4.526302 3.339303 3.275573 20 O 2.493163 3.791224 4.234576 3.483768 3.455537 21 O 3.483769 4.234575 3.791225 2.493162 2.979850 22 H 4.334443 5.524702 5.524703 4.334440 4.348100 23 H 3.476421 4.756884 4.756883 3.476419 2.946343 6 7 8 9 10 6 C 0.000000 7 H 2.179252 0.000000 8 H 2.770949 2.511219 0.000000 9 H 3.287823 4.180659 2.339214 0.000000 10 H 3.338096 4.775837 4.180663 2.511219 0.000000 11 H 2.145050 4.295964 4.151241 3.355034 2.500694 12 H 1.086647 2.500695 3.355041 4.151231 4.295964 13 C 2.489783 2.178263 3.443529 3.936099 3.488004 14 C 2.877391 3.488004 3.936099 3.443528 2.178262 15 H 3.440803 2.499454 3.688840 4.377884 4.194680 16 H 3.875595 4.194680 4.377882 3.688844 2.499455 17 H 3.440809 2.532772 1.760029 2.926394 4.192215 18 H 3.868784 4.192219 2.926390 1.760029 2.532772 19 C 3.275575 3.879580 5.381464 5.381460 3.879576 20 O 2.979850 2.770868 4.635714 5.180606 4.312557 21 O 3.455539 4.312559 5.180608 4.635712 2.770866 22 H 4.348102 4.760934 6.413444 6.413441 4.760930 23 H 2.946345 3.989287 5.452669 5.452663 3.989284 11 12 13 14 15 11 H 0.000000 12 H 2.554911 0.000000 13 C 3.887524 3.338065 0.000000 14 C 3.338064 3.887524 1.553936 0.000000 15 H 4.917858 4.256113 1.097065 2.212674 0.000000 16 H 4.256114 4.917859 2.212674 1.097066 2.376142 17 H 4.908689 4.257364 2.695772 3.301253 2.449112 18 H 4.257362 4.908689 3.301262 2.695777 3.398612 19 C 3.806679 3.806682 2.306267 2.306266 3.104064 20 O 4.263382 3.512032 1.425098 2.363079 2.039783 21 O 3.512030 4.263384 2.363079 1.425099 3.097420 22 H 4.798012 4.798016 3.160863 3.160863 3.735084 23 H 3.238747 3.238751 2.900728 2.900728 3.863732 16 17 18 19 20 16 H 0.000000 17 H 3.398601 0.000000 18 H 2.449120 2.336711 0.000000 19 C 3.104062 4.957417 4.957422 0.000000 20 O 3.097420 4.043537 4.657616 1.413249 0.000000 21 O 2.039783 4.657608 4.043542 1.413246 2.286605 22 H 3.735083 5.846374 5.846380 1.096820 2.049434 23 H 3.863731 5.380087 5.380091 1.099954 2.073579 21 22 23 21 O 0.000000 22 H 2.049432 0.000000 23 H 2.073578 1.799589 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 0.730904 -1.294666 0.107941 2 6 0 2.033605 -0.778063 -0.571712 3 6 0 2.033606 0.778063 -0.571710 4 6 0 0.730902 1.294666 0.107938 5 6 0 0.633715 0.669386 1.480114 6 6 0 0.633716 -0.669384 1.480115 7 1 0 0.712175 -2.387918 0.142347 8 1 0 2.901127 -1.169608 -0.032096 9 1 0 2.901124 1.169607 -0.032088 10 1 0 0.712172 2.387918 0.142343 11 1 0 0.570038 1.277457 2.378444 12 1 0 0.570042 -1.277453 2.378446 13 6 0 -0.440902 -0.776969 -0.763239 14 6 0 -0.440901 0.776967 -0.763241 15 1 0 -0.349287 -1.188074 -1.776231 16 1 0 -0.349288 1.188068 -1.776235 17 1 0 2.093080 -1.168354 -1.595670 18 1 0 2.093087 1.168357 -1.595667 19 6 0 -2.342062 0.000002 0.285938 20 8 0 -1.728207 -1.143303 -0.273803 21 8 0 -1.728207 1.143301 -0.273805 22 1 0 -3.404599 0.000001 0.013854 23 1 0 -2.233854 0.000002 1.380557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400953 1.1622035 1.0594401 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9022547109 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Endo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000434 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585707267 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0092 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 0.000076724 -0.000026266 -0.000000888 2 6 -0.000058988 0.000033329 0.000040331 3 6 -0.000059253 -0.000033258 0.000040448 4 6 0.000077359 0.000026290 -0.000000640 5 6 -0.000023928 -0.000095195 0.000004116 6 6 -0.000023883 0.000095225 0.000004131 7 1 -0.000004439 0.000022554 -0.000017107 8 1 -0.000006938 -0.000023003 -0.000016443 9 1 -0.000006884 0.000022943 -0.000016527 10 1 -0.000004464 -0.000022579 -0.000017165 11 1 -0.000011914 0.000044342 -0.000011540 12 1 -0.000011945 -0.000044362 -0.000011532 13 6 0.000023747 0.000051485 -0.000167062 14 6 0.000022826 -0.000051531 -0.000167264 15 1 -0.000001866 0.000042874 0.000021853 16 1 -0.000001765 -0.000042858 0.000021945 17 1 0.000010021 -0.000025522 0.000014152 18 1 0.000009981 0.000025574 0.000014102 19 6 -0.000416236 -0.000001030 0.000185165 20 8 0.000127731 -0.000129636 0.000146942 21 8 0.000128496 0.000130661 0.000146301 22 1 0.000082024 -0.000000036 -0.000078130 23 1 0.000073594 0.000000000 -0.000135188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416236 RMS 0.000083009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133593 RMS 0.000032483 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.28D-06 DEPred=-5.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4613D-02 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00724 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05474 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08482 0.08779 0.09212 0.10140 0.10358 Eigenvalues --- 0.11746 0.12151 0.12554 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21819 0.23892 0.24235 Eigenvalues --- 0.25541 0.25938 0.27250 0.28068 0.28834 Eigenvalues --- 0.29993 0.32694 0.32904 0.33024 0.33084 Eigenvalues --- 0.33193 0.33200 0.33364 0.33382 0.33875 Eigenvalues --- 0.34479 0.35559 0.35918 0.36215 0.37124 Eigenvalues --- 0.39076 0.39402 0.52155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.37040274D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39546 -0.35576 -0.06285 0.02314 Iteration 1 RMS(Cart)= 0.00121131 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94327 -0.00007 -0.00004 -0.00031 -0.00036 2.94291 R2 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R4 2.92761 -0.00001 0.00022 -0.00003 0.00019 2.92780 R5 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R6 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R7 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R8 2.94327 -0.00007 -0.00004 -0.00031 -0.00036 2.94291 R9 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R10 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R11 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R12 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R13 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R14 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R15 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R16 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R17 2.93651 -0.00006 0.00076 -0.00056 0.00020 2.93671 R18 2.07315 -0.00004 0.00018 -0.00016 0.00003 2.07318 R19 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R20 2.07315 -0.00004 0.00018 -0.00016 0.00003 2.07318 R21 2.69305 0.00006 -0.00031 0.00003 -0.00028 2.69277 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R23 2.67065 0.00013 0.00035 0.00009 0.00044 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 A1 1.88894 0.00001 0.00023 0.00015 0.00037 1.88932 A2 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A3 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A4 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A5 1.90046 -0.00003 -0.00029 -0.00031 -0.00061 1.89985 A6 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A7 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A8 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A9 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A10 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A11 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A12 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A13 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A14 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A15 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A16 1.90632 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A17 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A18 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A19 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A20 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A21 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A22 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A23 1.90046 -0.00003 -0.00030 -0.00031 -0.00061 1.89985 A24 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A25 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A26 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A27 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A28 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A29 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A30 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A31 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A32 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A33 1.98692 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A34 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A35 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A36 1.87154 0.00003 0.00003 0.00059 0.00062 1.87215 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00047 0.00003 0.00049 1.90850 A39 1.98692 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A41 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87154 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A44 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A45 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A46 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A47 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A48 1.92001 0.00009 0.00092 0.00018 0.00109 1.92111 A49 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A50 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 D1 -0.95501 0.00001 0.00026 0.00003 0.00029 -0.95472 D2 1.16773 0.00002 0.00015 0.00032 0.00047 1.16820 D3 -3.07832 0.00000 0.00004 -0.00001 0.00002 -3.07830 D4 -3.12019 -0.00001 0.00005 -0.00023 -0.00019 -3.12038 D5 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D6 1.03967 -0.00002 -0.00018 -0.00028 -0.00045 1.03922 D7 1.08184 -0.00001 0.00008 -0.00018 -0.00009 1.08175 D8 -3.07860 0.00000 -0.00003 0.00011 0.00008 -3.07852 D9 -1.04147 -0.00002 -0.00014 -0.00022 -0.00036 -1.04183 D10 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D11 -2.13333 0.00000 -0.00032 -0.00063 -0.00095 -2.13428 D12 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D13 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D14 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D15 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D16 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D17 1.06433 0.00000 0.00065 -0.00029 0.00036 1.06469 D18 -3.12661 0.00001 0.00056 0.00017 0.00073 -3.12588 D19 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D20 3.09342 0.00001 0.00083 -0.00019 0.00064 3.09406 D21 -1.09752 0.00002 0.00074 0.00027 0.00101 -1.09651 D22 3.10390 0.00001 0.00005 0.00012 0.00017 3.10408 D23 -1.03136 0.00000 0.00065 -0.00030 0.00035 -1.03101 D24 1.06088 0.00000 0.00056 0.00016 0.00072 1.06160 D25 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D26 2.10426 0.00000 -0.00004 0.00008 0.00004 2.10429 D27 -2.10970 0.00000 -0.00028 0.00022 -0.00006 -2.10976 D28 -2.10427 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D29 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D30 2.06923 0.00000 -0.00024 0.00015 -0.00009 2.06914 D31 2.10969 0.00000 0.00029 -0.00021 0.00007 2.10976 D32 -2.06924 0.00000 0.00025 -0.00014 0.00011 -2.06913 D33 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D34 0.95501 -0.00001 -0.00027 -0.00003 -0.00030 0.95472 D35 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D36 -1.08184 0.00001 -0.00009 0.00017 0.00009 -1.08175 D37 -1.16772 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D38 0.99746 -0.00001 0.00006 -0.00006 0.00001 0.99747 D39 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D40 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D41 -1.03967 0.00002 0.00017 0.00027 0.00045 -1.03922 D42 1.04148 0.00002 0.00014 0.00022 0.00035 1.04183 D43 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D44 2.13333 0.00000 0.00032 0.00063 0.00095 2.13429 D45 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D46 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D47 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D48 -2.14532 0.00002 0.00041 0.00074 0.00115 -2.14417 D49 1.08359 -0.00001 -0.00006 -0.00013 -0.00018 1.08341 D50 -1.06433 0.00000 -0.00065 0.00029 -0.00036 -1.06469 D51 3.12661 -0.00001 -0.00056 -0.00017 -0.00073 3.12588 D52 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D53 -3.09342 -0.00001 -0.00083 0.00019 -0.00064 -3.09406 D54 1.09752 -0.00002 -0.00074 -0.00027 -0.00101 1.09651 D55 -3.10390 -0.00001 -0.00005 -0.00012 -0.00018 -3.10408 D56 1.03136 0.00000 -0.00065 0.00030 -0.00035 1.03101 D57 -1.06088 0.00000 -0.00056 -0.00016 -0.00072 -1.06160 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D60 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.11990 0.00002 0.00069 -0.00017 0.00052 2.12042 D64 -2.13897 0.00006 0.00090 0.00043 0.00133 -2.13765 D65 -2.11990 -0.00002 -0.00070 0.00017 -0.00052 -2.12042 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02431 0.00004 0.00020 0.00060 0.00080 2.02511 D68 2.13897 -0.00006 -0.00090 -0.00042 -0.00132 2.13765 D69 -2.02431 -0.00004 -0.00021 -0.00060 -0.00080 -2.02511 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.85944 0.00002 0.00093 0.00204 0.00297 1.86241 D72 -0.22988 0.00003 0.00149 0.00210 0.00360 -0.22629 D73 -2.31103 0.00003 0.00111 0.00219 0.00330 -2.30773 D74 -1.85944 -0.00002 -0.00093 -0.00204 -0.00297 -1.86241 D75 0.22988 -0.00003 -0.00149 -0.00210 -0.00360 0.22629 D76 2.31103 -0.00003 -0.00111 -0.00219 -0.00330 2.30773 D77 0.38398 -0.00007 -0.00255 -0.00362 -0.00617 0.37781 D78 2.44287 -0.00007 -0.00320 -0.00273 -0.00593 2.43694 D79 -1.72967 0.00003 -0.00240 -0.00258 -0.00498 -1.73465 D80 -0.38398 0.00007 0.00255 0.00362 0.00617 -0.37781 D81 -2.44287 0.00007 0.00319 0.00273 0.00593 -2.43694 D82 1.72967 -0.00003 0.00240 0.00258 0.00498 1.73465 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008261 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-1.507798D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732830 -1.294641 0.115659 2 6 0 2.038945 -0.777974 -0.556925 3 6 0 2.038914 0.778051 -0.556901 4 6 0 0.732778 1.294644 0.115701 5 6 0 0.627555 0.669376 1.487174 6 6 0 0.627582 -0.669422 1.487152 7 1 0 0.713948 -2.387933 0.149731 8 1 0 2.903580 -1.169682 -0.012730 9 1 0 2.903533 1.169777 -0.012695 10 1 0 0.713852 2.387934 0.149809 11 1 0 0.558058 1.277563 2.384964 12 1 0 0.558109 -1.277641 2.384922 13 6 0 -0.434705 -0.777029 -0.761466 14 6 0 -0.434737 0.777014 -0.761441 15 1 0 -0.338525 -1.188041 -1.774089 16 1 0 -0.338573 1.188062 -1.774050 17 1 0 2.103957 -1.168496 -1.580476 18 1 0 2.103908 1.168608 -1.580440 19 6 0 -2.342984 -0.000064 0.276834 20 8 0 -1.723610 -1.143612 -0.276869 21 8 0 -1.723656 1.143529 -0.276832 22 1 0 -3.402841 -0.000081 -0.005447 23 1 0 -2.244115 -0.000080 1.372208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557322 0.000000 3 C 2.540520 1.556024 0.000000 4 C 2.589285 2.540520 1.557322 0.000000 5 C 2.397811 2.874923 2.486359 1.510950 0.000000 6 C 1.510950 2.486359 2.874924 2.397811 1.338798 7 H 1.093986 2.201579 3.504043 3.682782 3.338166 8 H 2.178130 1.094155 2.199416 3.286605 3.288181 9 H 3.286606 2.199416 1.094155 2.178130 2.771296 10 H 3.682782 3.504043 2.201579 1.093986 2.179320 11 H 3.434606 3.882392 3.331218 2.276043 1.086623 12 H 2.276043 3.331218 3.882393 3.434607 2.145146 13 C 1.549326 2.482093 2.928978 2.534614 2.876954 14 C 2.534614 2.928979 2.482093 1.549326 2.489240 15 H 2.174928 2.702223 3.316516 3.298897 3.875454 16 H 3.298897 3.316517 2.702222 2.174929 3.440642 17 H 2.184669 1.097448 2.200223 3.290017 3.868852 18 H 3.290015 2.200223 1.097448 2.184668 3.440800 19 C 3.341039 4.527870 4.527870 3.341040 3.276763 20 O 2.492185 3.790639 4.234122 3.483253 3.453513 21 O 3.483252 4.234123 3.790639 2.492185 2.977370 22 H 4.335242 5.524698 5.524698 4.335243 4.349733 23 H 3.480949 4.761437 4.761438 3.480951 2.950912 6 7 8 9 10 6 C 0.000000 7 H 2.179319 0.000000 8 H 2.771295 2.510979 0.000000 9 H 3.288183 4.180666 2.339459 0.000000 10 H 3.338166 4.775867 4.180665 2.510979 0.000000 11 H 2.145145 4.296094 4.152037 3.355836 2.500623 12 H 1.086623 2.500622 3.355835 4.152040 4.296094 13 C 2.489240 2.178233 3.443679 3.936311 3.488065 14 C 2.876954 3.488065 3.936312 3.443680 2.178233 15 H 3.440642 2.499705 3.689711 4.378670 4.194816 16 H 3.875453 4.194815 4.378671 3.689710 2.499705 17 H 3.440800 2.532345 1.759894 2.926565 4.192192 18 H 3.868851 4.192191 2.926566 1.759894 2.532345 19 C 3.276762 3.881096 5.383148 5.383149 3.881098 20 O 2.977369 2.769839 4.634796 5.179962 4.312204 21 O 3.453512 4.312203 5.179962 4.634796 2.769840 22 H 4.349732 4.761708 6.413966 6.413967 4.761710 23 H 2.950911 3.993298 5.457544 5.457546 3.993300 11 12 13 14 15 11 H 0.000000 12 H 2.555204 0.000000 13 C 3.886766 3.337072 0.000000 14 C 3.337072 3.886766 1.554042 0.000000 15 H 4.917396 4.255508 1.097081 2.212725 0.000000 16 H 4.255509 4.917396 2.212725 1.097081 2.376103 17 H 4.908943 4.257458 2.696077 3.301636 2.450222 18 H 4.257458 4.908943 3.301633 2.696076 3.399525 19 C 3.806913 3.806912 2.307221 2.307221 3.104099 20 O 4.260687 3.508466 1.424954 2.363220 2.040123 21 O 3.508467 4.260686 2.363220 1.424953 3.097835 22 H 4.799495 4.799494 3.159912 3.159912 3.732208 23 H 3.241947 3.241946 2.903477 2.903477 3.865450 16 17 18 19 20 16 H 0.000000 17 H 3.399528 0.000000 18 H 2.450220 2.337104 0.000000 19 C 3.104099 4.958843 4.958841 0.000000 20 O 3.097836 4.043548 4.657849 1.413476 0.000000 21 O 2.040123 4.657851 4.043546 1.413477 2.287142 22 H 3.732208 5.845574 5.845572 1.096804 2.049671 23 H 3.865452 5.384169 5.384168 1.099827 2.073173 21 22 23 21 O 0.000000 22 H 2.049672 0.000000 23 H 2.073174 1.800160 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 0.731211 -1.294643 0.107937 2 6 0 2.034090 -0.778012 -0.570924 3 6 0 2.034089 0.778012 -0.570925 4 6 0 0.731212 1.294642 0.107938 5 6 0 0.632568 0.669398 1.479911 6 6 0 0.632567 -0.669399 1.479910 7 1 0 0.712470 -2.387934 0.142117 8 1 0 2.901321 -1.169730 -0.030885 9 1 0 2.901322 1.169730 -0.030886 10 1 0 0.712472 2.387934 0.142119 11 1 0 0.567399 1.277601 2.378015 12 1 0 0.567397 -1.277603 2.378013 13 6 0 -0.440516 -0.777020 -0.763575 14 6 0 -0.440516 0.777022 -0.763574 15 1 0 -0.349211 -1.188050 -1.776642 16 1 0 -0.349211 1.188052 -1.776641 17 1 0 2.094174 -1.168552 -1.594770 18 1 0 2.094172 1.168552 -1.594770 19 6 0 -2.343767 0.000000 0.283871 20 8 0 -1.727084 -1.143570 -0.272784 21 8 0 -1.727084 1.143571 -0.272783 22 1 0 -3.404968 0.000000 0.006687 23 1 0 -2.239635 -0.000002 1.378757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404782 1.1623268 1.0593459 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9087821252 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Endo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000234 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709202 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 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 0.000011001 -0.000040992 -0.000101187 2 6 0.000019312 -0.000026423 0.000028210 3 6 0.000019321 0.000026389 0.000028184 4 6 0.000010842 0.000040992 -0.000101201 5 6 -0.000014483 -0.000121562 0.000036702 6 6 -0.000014411 0.000121545 0.000036769 7 1 -0.000002965 0.000043062 0.000003963 8 1 -0.000014940 0.000007321 -0.000019070 9 1 -0.000014938 -0.000007303 -0.000019069 10 1 -0.000002994 -0.000043064 0.000003981 11 1 -0.000004143 0.000033597 0.000013952 12 1 -0.000004145 -0.000033552 0.000013932 13 6 0.000044578 0.000166260 -0.000032617 14 6 0.000045164 -0.000166417 -0.000032647 15 1 0.000001527 0.000024825 0.000025722 16 1 0.000001460 -0.000024797 0.000025783 17 1 0.000002996 0.000002555 0.000007228 18 1 0.000003040 -0.000002567 0.000007234 19 6 0.000026395 0.000000130 -0.000002884 20 8 -0.000064774 -0.000092734 0.000070613 21 8 -0.000065299 0.000092513 0.000071000 22 1 0.000044559 0.000000077 -0.000008029 23 1 -0.000027101 0.000000147 -0.000056571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166417 RMS 0.000050321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110263 RMS 0.000021218 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1296D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04843 0.04894 Eigenvalues --- 0.04943 0.05014 0.05517 0.06535 0.06881 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08444 0.08791 0.09269 0.10145 0.10588 Eigenvalues --- 0.11747 0.12149 0.12703 0.15079 0.16000 Eigenvalues --- 0.16847 0.18526 0.21786 0.24087 0.24234 Eigenvalues --- 0.25541 0.25924 0.27390 0.28068 0.28670 Eigenvalues --- 0.30308 0.32829 0.32904 0.33024 0.33151 Eigenvalues --- 0.33193 0.33211 0.33382 0.33386 0.33901 Eigenvalues --- 0.34216 0.35731 0.35930 0.36215 0.37017 Eigenvalues --- 0.39088 0.39524 0.52340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55771149D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34784 -0.40012 0.03962 0.01261 0.00004 Iteration 1 RMS(Cart)= 0.00071898 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R2 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R3 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R6 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R7 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R8 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R9 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R10 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R11 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R12 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R13 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R14 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R15 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R16 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R17 2.93671 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R18 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R19 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 A1 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A2 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A3 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A4 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A5 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A6 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A7 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A8 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A9 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A10 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A11 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A12 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A13 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A14 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A15 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A16 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A17 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A18 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A19 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A20 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A21 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A22 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A23 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A24 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A25 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A26 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A27 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A28 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A29 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A30 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A31 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A32 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90862 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A34 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A35 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A36 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A40 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83123 A42 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A43 1.88506 0.00004 0.00005 0.00046 0.00050 1.88556 A44 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A45 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A48 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A49 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A50 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 D1 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D2 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D3 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D4 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D5 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D6 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D7 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D8 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D9 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D10 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D11 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D12 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D13 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D14 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D15 2.14417 -0.00001 -0.00034 -0.00014 -0.00047 2.14370 D16 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D17 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D18 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D19 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D20 3.09406 0.00001 0.00018 0.00006 0.00024 3.09430 D21 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D22 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D23 -1.03101 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D24 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D27 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D28 -2.10429 -0.00001 -0.00001 -0.00009 -0.00010 -2.10439 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06914 0.00000 -0.00002 -0.00008 -0.00009 2.06904 D31 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D32 -2.06913 0.00000 0.00002 0.00007 0.00010 -2.06904 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95470 D35 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D36 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D37 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D38 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D39 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D40 3.07830 0.00000 0.00003 -0.00005 -0.00003 3.07827 D41 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D42 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D43 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D44 2.13429 -0.00001 0.00026 -0.00001 0.00025 2.13454 D45 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D46 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D47 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D48 -2.14417 0.00001 0.00034 0.00014 0.00047 -2.14370 D49 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D50 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D51 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D52 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94626 D53 -3.09406 -0.00001 -0.00018 -0.00006 -0.00024 -3.09430 D54 1.09651 0.00000 -0.00026 0.00005 -0.00021 1.09630 D55 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D56 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03108 D57 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14093 0.00000 0.00019 0.00002 0.00021 -3.14072 D60 3.14093 0.00000 -0.00019 -0.00002 -0.00022 3.14072 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D64 -2.13765 0.00001 0.00036 -0.00002 0.00034 -2.13730 D65 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D68 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13730 D69 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02538 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86241 0.00002 0.00084 0.00091 0.00174 1.86416 D72 -0.22629 0.00001 0.00098 0.00080 0.00178 -0.22451 D73 -2.30773 0.00001 0.00091 0.00081 0.00172 -2.30601 D74 -1.86241 -0.00002 -0.00084 -0.00091 -0.00175 -1.86416 D75 0.22629 -0.00001 -0.00098 -0.00080 -0.00178 0.22451 D76 2.30773 -0.00001 -0.00091 -0.00081 -0.00171 2.30601 D77 0.37781 0.00000 -0.00169 -0.00127 -0.00296 0.37485 D78 2.43694 -0.00001 -0.00160 -0.00147 -0.00306 2.43387 D79 -1.73465 -0.00003 -0.00125 -0.00186 -0.00311 -1.73776 D80 -0.37781 0.00001 0.00169 0.00127 0.00296 -0.37485 D81 -2.43694 0.00001 0.00160 0.00147 0.00306 -2.43388 D82 1.73465 0.00003 0.00125 0.00186 0.00311 1.73776 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005538 0.001800 NO RMS Displacement 0.000719 0.001200 YES Predicted change in Energy=-3.116022D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733184 -1.294554 0.115598 2 6 0 2.039186 -0.777951 -0.557134 3 6 0 2.039154 0.778028 -0.557109 4 6 0 0.733132 1.294557 0.115641 5 6 0 0.627862 0.669351 1.487217 6 6 0 0.627890 -0.669397 1.487195 7 1 0 0.714240 -2.387803 0.149641 8 1 0 2.903918 -1.169689 -0.013152 9 1 0 2.903871 1.169785 -0.013118 10 1 0 0.714145 2.387804 0.149719 11 1 0 0.558154 1.277724 2.384898 12 1 0 0.558206 -1.277802 2.384856 13 6 0 -0.434713 -0.776911 -0.761013 14 6 0 -0.434745 0.776895 -0.760988 15 1 0 -0.339051 -1.187794 -1.773711 16 1 0 -0.339098 1.187816 -1.773672 17 1 0 2.104061 -1.168474 -1.580695 18 1 0 2.104010 1.168585 -1.580659 19 6 0 -2.343514 -0.000064 0.276780 20 8 0 -1.723164 -1.143867 -0.275447 21 8 0 -1.723210 1.143784 -0.275410 22 1 0 -3.402673 -0.000080 -0.007932 23 1 0 -2.247046 -0.000079 1.372285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 1.555979 0.000000 4 C 2.589111 2.540411 1.557269 0.000000 5 C 2.397781 2.875046 2.486529 1.511021 0.000000 6 C 1.511021 2.486528 2.875046 2.397781 1.338749 7 H 1.093943 2.201507 3.503909 3.682566 3.338078 8 H 2.178130 1.094137 2.199388 3.286549 3.288404 9 H 3.286550 2.199388 1.094137 2.178131 2.771580 10 H 3.682566 3.503909 2.201507 1.093943 2.179318 11 H 3.434672 3.882629 3.331436 2.276056 1.086650 12 H 2.276056 3.331435 3.882629 3.434672 2.145231 13 C 1.549318 2.482286 2.929066 2.534435 2.876678 14 C 2.534436 2.929067 2.482285 1.549319 2.489001 15 H 2.174988 2.702599 3.316690 3.298681 3.875250 16 H 3.298680 3.316691 2.702598 2.174989 3.440525 17 H 2.184630 1.097449 2.200184 3.289912 3.868960 18 H 3.289910 2.200184 1.097449 2.184629 3.440946 19 C 3.341819 4.528640 4.528639 3.341820 3.277553 20 O 2.491841 3.790583 4.234153 3.483139 3.452835 21 O 3.483138 4.234153 3.790582 2.491841 2.976488 22 H 4.335463 5.524539 5.524539 4.335463 4.350727 23 H 3.483777 4.764402 4.764401 3.483777 2.954055 6 7 8 9 10 6 C 0.000000 7 H 2.179318 0.000000 8 H 2.771577 2.510974 0.000000 9 H 3.288407 4.180599 2.339473 0.000000 10 H 3.338078 4.775607 4.180597 2.510974 0.000000 11 H 2.145231 4.296141 4.152479 3.356266 2.500527 12 H 1.086650 2.500527 3.356262 4.152482 4.296141 13 C 2.489000 2.178155 3.443838 3.936383 3.487797 14 C 2.876679 3.487797 3.936383 3.443839 2.178155 15 H 3.440526 2.499745 3.690087 4.378859 4.194486 16 H 3.875250 4.194485 4.378860 3.690085 2.499745 17 H 3.440946 2.532277 1.759819 2.926507 4.192054 18 H 3.868959 4.192052 2.926509 1.759819 2.532277 19 C 3.277553 3.881665 5.384015 5.384017 3.881666 20 O 2.976488 2.769299 4.634582 5.179889 4.312069 21 O 3.452836 4.312069 5.179888 4.634582 2.769300 22 H 4.350727 4.761830 6.414132 6.414133 4.761831 23 H 2.954056 3.995660 5.460755 5.460757 3.995661 11 12 13 14 15 11 H 0.000000 12 H 2.555526 0.000000 13 C 3.886395 3.336656 0.000000 14 C 3.336656 3.886395 1.553806 0.000000 15 H 4.917091 4.255214 1.097056 2.212413 0.000000 16 H 4.255214 4.917091 2.212413 1.097057 2.375610 17 H 4.909138 4.257607 2.696400 3.301805 2.450801 18 H 4.257608 4.909138 3.301801 2.696397 3.399756 19 C 3.807438 3.807437 2.307386 2.307386 3.103722 20 O 4.259807 3.507108 1.424969 2.363282 2.040219 21 O 3.507107 4.259807 2.363282 1.424969 3.097912 22 H 4.800684 4.800684 3.159017 3.159016 3.730204 23 H 3.244582 3.244583 2.904992 2.904992 3.866316 16 17 18 19 20 16 H 0.000000 17 H 3.399760 0.000000 18 H 2.450797 2.337059 0.000000 19 C 3.103722 4.959468 4.959465 0.000000 20 O 3.097912 4.043752 4.658141 1.413533 0.000000 21 O 2.040219 4.658144 4.043749 1.413534 2.287651 22 H 3.730204 5.844899 5.844896 1.096758 2.049528 23 H 3.866316 5.386777 5.386775 1.099744 2.073096 21 22 23 21 O 0.000000 22 H 2.049528 0.000000 23 H 2.073096 1.800131 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 0.731375 -1.294555 0.107857 2 6 0 2.034369 -0.777989 -0.570708 3 6 0 2.034369 0.777990 -0.570708 4 6 0 0.731375 1.294556 0.107859 5 6 0 0.632217 0.669374 1.479902 6 6 0 0.632218 -0.669375 1.479901 7 1 0 0.712561 -2.387804 0.142002 8 1 0 2.901514 -1.169736 -0.030586 9 1 0 2.901514 1.169738 -0.030590 10 1 0 0.712561 2.387804 0.142004 11 1 0 0.566531 1.277762 2.377875 12 1 0 0.566531 -1.277764 2.377874 13 6 0 -0.440415 -0.776903 -0.763539 14 6 0 -0.440416 0.776904 -0.763538 15 1 0 -0.349284 -1.187804 -1.776647 16 1 0 -0.349284 1.187806 -1.776645 17 1 0 2.094666 -1.168530 -1.594542 18 1 0 2.094662 1.168529 -1.594543 19 6 0 -2.344548 -0.000001 0.282755 20 8 0 -1.726693 -1.143825 -0.272219 21 8 0 -1.726693 1.143826 -0.272218 22 1 0 -3.404967 0.000000 0.002776 23 1 0 -2.243189 0.000000 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406872 1.1622980 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066782502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Endo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 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 -0.000002034 -0.000024145 -0.000058798 2 6 0.000011662 -0.000031871 0.000011227 3 6 0.000011724 0.000031856 0.000011153 4 6 -0.000002341 0.000024145 -0.000058919 5 6 -0.000001144 -0.000043913 0.000021326 6 6 -0.000001310 0.000043861 0.000021326 7 1 -0.000002357 0.000015235 0.000005322 8 1 -0.000009712 0.000003266 -0.000003650 9 1 -0.000009741 -0.000003263 -0.000003614 10 1 -0.000002364 -0.000015237 0.000005327 11 1 -0.000001159 0.000011014 0.000005467 12 1 -0.000001165 -0.000010991 0.000005461 13 6 0.000055376 0.000081975 -0.000014140 14 6 0.000056082 -0.000081951 -0.000014191 15 1 0.000008419 0.000006902 0.000005068 16 1 0.000008352 -0.000006897 0.000005092 17 1 -0.000003109 0.000002682 0.000004417 18 1 -0.000003074 -0.000002681 0.000004426 19 6 0.000004712 0.000000454 -0.000061413 20 8 -0.000045162 0.000011769 0.000043470 21 8 -0.000045561 -0.000012100 0.000043685 22 1 -0.000015867 -0.000000054 0.000024661 23 1 -0.000010227 -0.000000059 -0.000002704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081975 RMS 0.000026884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066626 RMS 0.000011601 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 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.12D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.82D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00625 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05011 0.05549 0.06535 0.06875 Eigenvalues --- 0.07563 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08447 0.08785 0.09664 0.10147 0.10455 Eigenvalues --- 0.11750 0.12152 0.12471 0.14621 0.16000 Eigenvalues --- 0.16845 0.18528 0.20204 0.24234 0.24780 Eigenvalues --- 0.25540 0.25811 0.27427 0.28067 0.28576 Eigenvalues --- 0.30133 0.32888 0.32904 0.33024 0.33193 Eigenvalues --- 0.33194 0.33226 0.33341 0.33382 0.33904 Eigenvalues --- 0.34491 0.35071 0.35938 0.36215 0.36340 Eigenvalues --- 0.39094 0.39348 0.51254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18319551D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12701 -0.02794 -0.18822 0.08335 0.00580 Iteration 1 RMS(Cart)= 0.00014512 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R6 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R7 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R8 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R9 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R10 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R11 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R12 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R13 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R14 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R15 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R16 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R17 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R18 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 A1 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A2 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A3 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A4 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A5 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A6 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A7 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A8 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A9 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A10 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A11 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A12 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A13 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A14 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A15 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A16 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A17 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A18 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A19 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A20 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A21 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A22 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A23 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A24 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A25 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A26 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A27 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A28 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A29 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A30 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A31 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A32 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A33 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A34 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A35 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A36 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A40 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A41 1.83123 0.00000 0.00006 -0.00001 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A44 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A45 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A46 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A49 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D2 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16826 D3 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D4 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D5 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D6 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D7 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D8 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D9 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D10 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D11 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D12 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12539 D13 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D14 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D15 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D16 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D17 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06476 D18 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D19 0.94625 0.00000 0.00004 0.00001 0.00005 0.94630 D20 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D21 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D22 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D23 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D24 1.06150 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D27 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D28 -2.10439 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D31 2.10975 0.00000 -0.00004 -0.00001 -0.00004 2.10971 D32 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95470 0.00001 0.00005 -0.00001 0.00004 0.95475 D35 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D36 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D37 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D38 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D39 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D40 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D41 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D42 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D43 -1.00791 -0.00001 -0.00005 0.00000 -0.00005 -1.00795 D44 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D45 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12538 D46 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D47 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D48 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D49 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D50 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D51 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D52 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94631 D53 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D54 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D55 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D56 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D57 -1.06150 0.00000 0.00009 0.00001 0.00010 -1.06141 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D60 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12047 D64 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D65 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D68 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D69 -2.02538 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86416 0.00001 0.00030 0.00015 0.00045 1.86461 D72 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D73 -2.30601 0.00001 0.00029 0.00011 0.00039 -2.30562 D74 -1.86416 -0.00001 -0.00030 -0.00015 -0.00045 -1.86461 D75 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D76 2.30601 -0.00001 -0.00029 -0.00011 -0.00040 2.30562 D77 0.37485 -0.00001 -0.00042 -0.00027 -0.00069 0.37416 D78 2.43387 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D79 -1.73776 0.00000 -0.00029 -0.00028 -0.00058 -1.73834 D80 -0.37485 0.00001 0.00042 0.00027 0.00069 -0.37416 D81 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D82 1.73776 0.00000 0.00029 0.00028 0.00058 1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.970738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.556 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.511 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,14) 1.5493 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3387 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0866 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5538 -DE/DX = -0.0001 ! ! R18 R(13,15) 1.0971 -DE/DX = 0.0 ! ! R19 R(13,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(14,16) 1.0971 -DE/DX = 0.0 ! ! R21 R(14,21) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.4135 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.2597 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.069 -DE/DX = 0.0 ! ! A3 A(2,1,13) 106.0767 -DE/DX = 0.0 ! ! A4 A(6,1,7) 112.5825 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.8345 -DE/DX = 0.0 ! ! A6 A(7,1,13) 109.7826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3728 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2238 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.5384 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.98 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.8463 -DE/DX = 0.0 ! ! A12 A(8,2,17) 106.8328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3728 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.98 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.8463 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.2239 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.5384 -DE/DX = 0.0 ! ! A18 A(9,3,18) 106.8328 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.2598 -DE/DX = 0.0 ! ! A20 A(3,4,10) 111.069 -DE/DX = 0.0 ! ! A21 A(3,4,14) 106.0766 -DE/DX = 0.0 ! ! A22 A(5,4,10) 112.5825 -DE/DX = 0.0 ! ! A23 A(5,4,14) 108.8345 -DE/DX = 0.0 ! ! A24 A(10,4,14) 109.7826 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.4405 -DE/DX = 0.0 ! ! A26 A(4,5,11) 121.5123 -DE/DX = 0.0 ! ! A27 A(6,5,11) 124.0472 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4405 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.5123 -DE/DX = 0.0 ! ! A30 A(5,6,12) 124.0472 -DE/DX = 0.0 ! ! A31 A(1,13,14) 109.5188 -DE/DX = 0.0 ! ! A32 A(1,13,15) 109.3556 -DE/DX = 0.0 ! ! A33 A(1,13,20) 113.7505 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.9965 -DE/DX = 0.0 ! ! A35 A(14,13,20) 104.9214 -DE/DX = 0.0 ! ! A36 A(15,13,20) 107.2744 -DE/DX = 0.0 ! ! A37 A(4,14,13) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,14,16) 109.3556 -DE/DX = 0.0 ! ! A39 A(4,14,21) 113.7505 -DE/DX = 0.0 ! ! A40 A(13,14,16) 111.9965 -DE/DX = 0.0 ! ! A41 A(13,14,21) 104.9215 -DE/DX = 0.0 ! ! A42 A(16,14,21) 107.2744 -DE/DX = 0.0 ! ! A43 A(20,19,21) 108.0349 -DE/DX = 0.0 ! ! A44 A(20,19,22) 108.8076 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.5276 -DE/DX = 0.0 ! ! A46 A(21,19,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(21,19,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(22,19,23) 110.0783 -DE/DX = 0.0 ! ! A49 A(13,20,19) 108.7575 -DE/DX = 0.0 ! ! A50 A(14,21,19) 108.7575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.7007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 66.9376 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -176.3723 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.7879 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -57.1496 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 59.5405 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 61.9709 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -176.3908 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -59.7007 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 57.7489 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -122.2999 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -179.0751 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 0.8761 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) -57.1265 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) 122.8247 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) -62.068 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) 61.0058 -DE/DX = 0.0 ! ! D18 D(2,1,13,20) -179.0979 -DE/DX = 0.0 ! ! D19 D(6,1,13,14) 54.2164 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) 177.2902 -DE/DX = 0.0 ! ! D21 D(6,1,13,20) -62.8135 -DE/DX = 0.0 ! ! D22 D(7,1,13,14) 177.8495 -DE/DX = 0.0 ! ! D23 D(7,1,13,15) -59.0766 -DE/DX = 0.0 ! ! D24 D(7,1,13,20) 60.8196 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.5732 -DE/DX = 0.0 ! ! D27 D(1,2,3,18) -120.8795 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.5729 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) 0.0002 -DE/DX = 0.0 ! ! D30 D(8,2,3,18) 118.5474 -DE/DX = 0.0 ! ! D31 D(17,2,3,4) 120.8798 -DE/DX = 0.0 ! ! D32 D(17,2,3,9) -118.5471 -DE/DX = 0.0 ! ! D33 D(17,2,3,18) 0.0002 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 54.7006 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 178.7878 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) -61.971 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -66.9378 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 57.1495 -DE/DX = 0.0 ! ! D39 D(9,3,4,14) 176.3906 -DE/DX = 0.0 ! ! D40 D(18,3,4,5) 176.3721 -DE/DX = 0.0 ! ! D41 D(18,3,4,10) -59.5407 -DE/DX = 0.0 ! ! D42 D(18,3,4,14) 59.7005 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -57.7489 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 122.2999 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 179.0752 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.8761 -DE/DX = 0.0 ! ! D47 D(14,4,5,6) 57.1265 -DE/DX = 0.0 ! ! D48 D(14,4,5,11) -122.8247 -DE/DX = 0.0 ! ! D49 D(3,4,14,13) 62.068 -DE/DX = 0.0 ! ! D50 D(3,4,14,16) -61.0057 -DE/DX = 0.0 ! ! D51 D(3,4,14,21) 179.0979 -DE/DX = 0.0 ! ! D52 D(5,4,14,13) -54.2165 -DE/DX = 0.0 ! ! D53 D(5,4,14,16) -177.2902 -DE/DX = 0.0 ! ! D54 D(5,4,14,21) 62.8134 -DE/DX = 0.0 ! ! D55 D(10,4,14,13) -177.8496 -DE/DX = 0.0 ! ! D56 D(10,4,14,16) 59.0767 -DE/DX = 0.0 ! ! D57 D(10,4,14,21) -60.8197 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D59 D(4,5,6,12) -179.9498 -DE/DX = 0.0 ! ! D60 D(11,5,6,1) 179.9498 -DE/DX = 0.0 ! ! D61 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D62 D(1,13,14,4) 0.0 -DE/DX = 0.0 ! ! D63 D(1,13,14,16) 121.4961 -DE/DX = 0.0 ! ! D64 D(1,13,14,21) -122.4584 -DE/DX = 0.0 ! ! D65 D(15,13,14,4) -121.4962 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) -0.0001 -DE/DX = 0.0 ! ! D67 D(15,13,14,21) 116.0454 -DE/DX = 0.0 ! ! D68 D(20,13,14,4) 122.4585 -DE/DX = 0.0 ! ! D69 D(20,13,14,16) -116.0455 -DE/DX = 0.0 ! ! D70 D(20,13,14,21) 0.0 -DE/DX = 0.0 ! ! D71 D(1,13,20,19) 106.8083 -DE/DX = 0.0 ! ! D72 D(14,13,20,19) -12.8632 -DE/DX = 0.0 ! ! D73 D(15,13,20,19) -132.1249 -DE/DX = 0.0 ! ! D74 D(4,14,21,19) -106.8083 -DE/DX = 0.0 ! ! D75 D(13,14,21,19) 12.8632 -DE/DX = 0.0 ! ! D76 D(16,14,21,19) 132.1249 -DE/DX = 0.0 ! ! D77 D(21,19,20,13) 21.4773 -DE/DX = 0.0 ! ! D78 D(22,19,20,13) 139.4508 -DE/DX = 0.0 ! ! D79 D(23,19,20,13) -99.5664 -DE/DX = 0.0 ! ! D80 D(20,19,21,14) -21.4773 -DE/DX = 0.0 ! ! D81 D(22,19,21,14) -139.4508 -DE/DX = 0.0 ! ! D82 D(23,19,21,14) 99.5664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733184 -1.294554 0.115598 2 6 0 2.039186 -0.777951 -0.557134 3 6 0 2.039154 0.778028 -0.557109 4 6 0 0.733132 1.294557 0.115641 5 6 0 0.627862 0.669351 1.487217 6 6 0 0.627890 -0.669397 1.487195 7 1 0 0.714240 -2.387803 0.149641 8 1 0 2.903918 -1.169689 -0.013152 9 1 0 2.903871 1.169785 -0.013118 10 1 0 0.714145 2.387804 0.149719 11 1 0 0.558154 1.277724 2.384898 12 1 0 0.558206 -1.277802 2.384856 13 6 0 -0.434713 -0.776911 -0.761013 14 6 0 -0.434745 0.776895 -0.760988 15 1 0 -0.339051 -1.187794 -1.773711 16 1 0 -0.339098 1.187816 -1.773672 17 1 0 2.104061 -1.168474 -1.580695 18 1 0 2.104010 1.168585 -1.580659 19 6 0 -2.343514 -0.000064 0.276780 20 8 0 -1.723164 -1.143867 -0.275447 21 8 0 -1.723210 1.143784 -0.275410 22 1 0 -3.402673 -0.000080 -0.007932 23 1 0 -2.247046 -0.000079 1.372285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 1.555979 0.000000 4 C 2.589111 2.540411 1.557269 0.000000 5 C 2.397781 2.875046 2.486529 1.511021 0.000000 6 C 1.511021 2.486528 2.875046 2.397781 1.338749 7 H 1.093943 2.201507 3.503909 3.682566 3.338078 8 H 2.178130 1.094137 2.199388 3.286549 3.288404 9 H 3.286550 2.199388 1.094137 2.178131 2.771580 10 H 3.682566 3.503909 2.201507 1.093943 2.179318 11 H 3.434672 3.882629 3.331436 2.276056 1.086650 12 H 2.276056 3.331435 3.882629 3.434672 2.145231 13 C 1.549318 2.482286 2.929066 2.534435 2.876678 14 C 2.534436 2.929067 2.482285 1.549319 2.489001 15 H 2.174988 2.702599 3.316690 3.298681 3.875250 16 H 3.298680 3.316691 2.702598 2.174989 3.440525 17 H 2.184630 1.097449 2.200184 3.289912 3.868960 18 H 3.289910 2.200184 1.097449 2.184629 3.440946 19 C 3.341819 4.528640 4.528639 3.341820 3.277553 20 O 2.491841 3.790583 4.234153 3.483139 3.452835 21 O 3.483138 4.234153 3.790582 2.491841 2.976488 22 H 4.335463 5.524539 5.524539 4.335463 4.350727 23 H 3.483777 4.764402 4.764401 3.483777 2.954055 6 7 8 9 10 6 C 0.000000 7 H 2.179318 0.000000 8 H 2.771577 2.510974 0.000000 9 H 3.288407 4.180599 2.339473 0.000000 10 H 3.338078 4.775607 4.180597 2.510974 0.000000 11 H 2.145231 4.296141 4.152479 3.356266 2.500527 12 H 1.086650 2.500527 3.356262 4.152482 4.296141 13 C 2.489000 2.178155 3.443838 3.936383 3.487797 14 C 2.876679 3.487797 3.936383 3.443839 2.178155 15 H 3.440526 2.499745 3.690087 4.378859 4.194486 16 H 3.875250 4.194485 4.378860 3.690085 2.499745 17 H 3.440946 2.532277 1.759819 2.926507 4.192054 18 H 3.868959 4.192052 2.926509 1.759819 2.532277 19 C 3.277553 3.881665 5.384015 5.384017 3.881666 20 O 2.976488 2.769299 4.634582 5.179889 4.312069 21 O 3.452836 4.312069 5.179888 4.634582 2.769300 22 H 4.350727 4.761830 6.414132 6.414133 4.761831 23 H 2.954056 3.995660 5.460755 5.460757 3.995661 11 12 13 14 15 11 H 0.000000 12 H 2.555526 0.000000 13 C 3.886395 3.336656 0.000000 14 C 3.336656 3.886395 1.553806 0.000000 15 H 4.917091 4.255214 1.097056 2.212413 0.000000 16 H 4.255214 4.917091 2.212413 1.097057 2.375610 17 H 4.909138 4.257607 2.696400 3.301805 2.450801 18 H 4.257608 4.909138 3.301801 2.696397 3.399756 19 C 3.807438 3.807437 2.307386 2.307386 3.103722 20 O 4.259807 3.507108 1.424969 2.363282 2.040219 21 O 3.507107 4.259807 2.363282 1.424969 3.097912 22 H 4.800684 4.800684 3.159017 3.159016 3.730204 23 H 3.244582 3.244583 2.904992 2.904992 3.866316 16 17 18 19 20 16 H 0.000000 17 H 3.399760 0.000000 18 H 2.450797 2.337059 0.000000 19 C 3.103722 4.959468 4.959465 0.000000 20 O 3.097912 4.043752 4.658141 1.413533 0.000000 21 O 2.040219 4.658144 4.043749 1.413534 2.287651 22 H 3.730204 5.844899 5.844896 1.096758 2.049528 23 H 3.866316 5.386777 5.386775 1.099744 2.073096 21 22 23 21 O 0.000000 22 H 2.049528 0.000000 23 H 2.073096 1.800131 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 0.731375 -1.294555 0.107857 2 6 0 2.034369 -0.777989 -0.570708 3 6 0 2.034369 0.777990 -0.570708 4 6 0 0.731375 1.294556 0.107859 5 6 0 0.632217 0.669374 1.479902 6 6 0 0.632218 -0.669375 1.479901 7 1 0 0.712561 -2.387804 0.142002 8 1 0 2.901514 -1.169736 -0.030586 9 1 0 2.901514 1.169738 -0.030590 10 1 0 0.712561 2.387804 0.142004 11 1 0 0.566531 1.277762 2.377875 12 1 0 0.566531 -1.277764 2.377874 13 6 0 -0.440415 -0.776903 -0.763539 14 6 0 -0.440416 0.776904 -0.763538 15 1 0 -0.349284 -1.187804 -1.776647 16 1 0 -0.349284 1.187806 -1.776645 17 1 0 2.094666 -1.168530 -1.594542 18 1 0 2.094662 1.168529 -1.594543 19 6 0 -2.344548 -0.000001 0.282755 20 8 0 -1.726693 -1.143825 -0.272219 21 8 0 -1.726693 1.143826 -0.272218 22 1 0 -3.404967 0.000000 0.002776 23 1 0 -2.243189 0.000000 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406872 1.1622980 1.0592411 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 3 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 4 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 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4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 30 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 32 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 33 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 34 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 35 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 36 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 37 3PX -0.00044 0.00027 -0.00025 -0.00044 -0.00097 38 3PY -0.00012 -0.00007 -0.00014 0.00009 0.00025 39 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 40 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 41 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 42 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 43 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 44 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 45 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 46 4 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 47 2S 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2S 0.33361 93 8 H 1S 0.53091 94 2S 0.32221 95 9 H 1S 0.53091 96 2S 0.32221 97 10 H 1S 0.53453 98 2S 0.33361 99 11 H 1S 0.53063 100 2S 0.33829 101 12 H 1S 0.53063 102 2S 0.33829 103 13 C 1S 1.99261 104 2S 0.69756 105 2PX 0.60435 106 2PY 0.70764 107 2PZ 0.71347 108 3S 0.48199 109 3PX 0.13255 110 3PY 0.23491 111 3PZ 0.25930 112 4XX 0.00637 113 4YY -0.00086 114 4ZZ 0.00668 115 4XY 0.01078 116 4XZ 0.01509 117 4YZ 0.00783 118 14 C 1S 1.99261 119 2S 0.69756 120 2PX 0.60435 121 2PY 0.70764 122 2PZ 0.71347 123 3S 0.48199 124 3PX 0.13255 125 3PY 0.23491 126 3PZ 0.25930 127 4XX 0.00637 128 4YY -0.00086 129 4ZZ 0.00668 130 4XY 0.01078 131 4XZ 0.01509 132 4YZ 0.00783 133 15 H 1S 0.53916 134 2S 0.32744 135 16 H 1S 0.53916 136 2S 0.32744 137 17 H 1S 0.53121 138 2S 0.33293 139 18 H 1S 0.53121 140 2S 0.33293 141 19 C 1S 1.99195 142 2S 0.70945 143 2PX 0.71839 144 2PY 0.53872 145 2PZ 0.73217 146 3S 0.44131 147 3PX 0.23053 148 3PY 0.10518 149 3PZ 0.24303 150 4XX 0.01302 151 4YY 0.00460 152 4ZZ 0.01385 153 4XY 0.01904 154 4XZ 0.00722 155 4YZ 0.02011 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 O 1S 1.99232 172 2S 0.89334 173 2PX 0.87749 174 2PY 0.96182 175 2PZ 1.07858 176 3S 1.01987 177 3PX 0.47568 178 3PY 0.56538 179 3PZ 0.63507 180 4XX 0.00631 181 4YY -0.00268 182 4ZZ -0.01086 183 4XY 0.00775 184 4XZ 0.00335 185 4YZ 0.00529 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.327552 -0.043914 0.008009 -0.045469 0.360505 2 C 0.327552 5.111681 0.351543 -0.043914 -0.030771 -0.029883 3 C -0.043914 0.351543 5.111681 0.327552 -0.029883 -0.030771 4 C 0.008009 -0.043914 0.327552 5.082384 0.360505 -0.045469 5 C -0.045469 -0.030771 -0.029883 0.360505 4.941697 0.664726 6 C 0.360505 -0.029883 -0.030771 -0.045469 0.664726 4.941697 7 H 0.369219 -0.036562 0.005288 0.000148 0.006232 -0.036686 8 H -0.025572 0.367222 -0.030269 0.001518 0.002201 -0.004543 9 H 0.001518 -0.030269 0.367222 -0.025572 -0.004543 0.002201 10 H 0.000148 0.005288 -0.036562 0.369219 -0.036686 0.006232 11 H 0.005446 -0.000116 0.003026 -0.042708 0.367828 -0.047095 12 H -0.042708 0.003026 -0.000116 0.005446 -0.047095 0.367828 13 C 0.343219 -0.033795 -0.016249 -0.048107 -0.028431 -0.026687 14 C -0.048107 -0.016249 -0.033795 0.343219 -0.026687 -0.028431 15 H -0.064674 0.000160 0.000491 0.002838 0.000872 0.005960 16 H 0.002838 0.000491 0.000160 -0.064674 0.005960 0.000872 17 H -0.036319 0.360620 -0.032473 0.001133 0.000968 0.005205 18 H 0.001133 -0.032473 0.360620 -0.036319 0.005205 0.000968 19 C 0.000408 -0.000047 -0.000047 0.000408 0.001171 0.001171 20 O -0.049862 0.002811 0.000215 0.000024 -0.000935 0.005344 21 O 0.000024 0.000215 0.002811 -0.049862 0.005344 -0.000935 22 H -0.000444 0.000014 0.000014 -0.000444 0.000368 0.000368 23 H 0.002649 -0.000086 -0.000086 0.002649 0.001422 0.001422 7 8 9 10 11 12 1 C 0.369219 -0.025572 0.001518 0.000148 0.005446 -0.042708 2 C -0.036562 0.367222 -0.030269 0.005288 -0.000116 0.003026 3 C 0.005288 -0.030269 0.367222 -0.036562 0.003026 -0.000116 4 C 0.000148 0.001518 -0.025572 0.369219 -0.042708 0.005446 5 C 0.006232 0.002201 -0.004543 -0.036686 0.367828 -0.047095 6 C -0.036686 -0.004543 0.002201 0.006232 -0.047095 0.367828 7 H 0.606830 -0.002562 -0.000133 0.000001 -0.000137 -0.005661 8 H -0.002562 0.583397 -0.009863 -0.000133 -0.000009 0.000506 9 H -0.000133 -0.009863 0.583397 -0.002562 0.000506 -0.000009 10 H 0.000001 -0.000133 -0.002562 0.606830 -0.005661 -0.000137 11 H -0.000137 -0.000009 0.000506 -0.005661 0.592201 -0.006758 12 H -0.005661 0.000506 -0.000009 -0.000137 -0.006758 0.592201 13 C -0.037270 0.003783 0.000220 0.005480 0.000063 0.002309 14 C 0.005480 0.000220 0.003783 -0.037270 0.002309 0.000063 15 H -0.003932 -0.000230 0.000020 -0.000193 0.000019 -0.000173 16 H -0.000193 0.000020 -0.000230 -0.003932 -0.000173 0.000019 17 H -0.001858 -0.036783 0.004279 -0.000157 0.000018 -0.000170 18 H -0.000157 0.004279 -0.036783 -0.001858 -0.000170 0.000018 19 C -0.000365 0.000002 0.000002 -0.000365 -0.000082 -0.000082 20 O 0.000432 -0.000061 0.000001 -0.000065 -0.000027 0.000132 21 O -0.000065 0.000001 -0.000061 0.000432 0.000132 -0.000027 22 H -0.000004 0.000000 0.000000 -0.000004 -0.000003 -0.000003 23 H 0.000090 0.000001 0.000001 0.000090 0.000313 0.000313 13 14 15 16 17 18 1 C 0.343219 -0.048107 -0.064674 0.002838 -0.036319 0.001133 2 C -0.033795 -0.016249 0.000160 0.000491 0.360620 -0.032473 3 C -0.016249 -0.033795 0.000491 0.000160 -0.032473 0.360620 4 C -0.048107 0.343219 0.002838 -0.064674 0.001133 -0.036319 5 C -0.028431 -0.026687 0.000872 0.005960 0.000968 0.005205 6 C -0.026687 -0.028431 0.005960 0.000872 0.005205 0.000968 7 H -0.037270 0.005480 -0.003932 -0.000193 -0.001858 -0.000157 8 H 0.003783 0.000220 -0.000230 0.000020 -0.036783 0.004279 9 H 0.000220 0.003783 0.000020 -0.000230 0.004279 -0.036783 10 H 0.005480 -0.037270 -0.000193 -0.003932 -0.000157 -0.001858 11 H 0.000063 0.002309 0.000019 -0.000173 0.000018 -0.000170 12 H 0.002309 0.000063 -0.000173 0.000019 -0.000170 0.000018 13 C 4.892630 0.331143 0.365725 -0.034798 -0.005205 0.001435 14 C 0.331143 4.892629 -0.034798 0.365725 0.001435 -0.005205 15 H 0.365725 -0.034798 0.627300 -0.005568 0.006535 -0.000441 16 H -0.034798 0.365725 -0.005568 0.627300 -0.000441 0.006535 17 H -0.005205 0.001435 0.006535 -0.000441 0.605968 -0.008683 18 H 0.001435 -0.005205 -0.000441 0.006535 -0.008683 0.605968 19 C -0.059601 -0.059601 0.006309 0.006309 -0.000008 -0.000008 20 O 0.246286 -0.036360 -0.041649 0.002296 0.000069 0.000001 21 O -0.036360 0.246286 0.002296 -0.041649 0.000001 0.000069 22 H 0.003252 0.003252 0.000260 0.000260 0.000000 0.000000 23 H 0.001235 0.001235 -0.000527 -0.000527 -0.000003 -0.000003 19 20 21 22 23 1 C 0.000408 -0.049862 0.000024 -0.000444 0.002649 2 C -0.000047 0.002811 0.000215 0.000014 -0.000086 3 C -0.000047 0.000215 0.002811 0.000014 -0.000086 4 C 0.000408 0.000024 -0.049862 -0.000444 0.002649 5 C 0.001171 -0.000935 0.005344 0.000368 0.001422 6 C 0.001171 0.005344 -0.000935 0.000368 0.001422 7 H -0.000365 0.000432 -0.000065 -0.000004 0.000090 8 H 0.000002 -0.000061 0.000001 0.000000 0.000001 9 H 0.000002 0.000001 -0.000061 0.000000 0.000001 10 H -0.000365 -0.000065 0.000432 -0.000004 0.000090 11 H -0.000082 -0.000027 0.000132 -0.000003 0.000313 12 H -0.000082 0.000132 -0.000027 -0.000003 0.000313 13 C -0.059601 0.246286 -0.036360 0.003252 0.001235 14 C -0.059601 -0.036360 0.246286 0.003252 0.001235 15 H 0.006309 -0.041649 0.002296 0.000260 -0.000527 16 H 0.006309 0.002296 -0.041649 0.000260 -0.000527 17 H -0.000008 0.000069 0.000001 0.000000 -0.000003 18 H -0.000008 0.000001 0.000069 0.000000 -0.000003 19 C 4.639605 0.264798 0.264797 0.364983 0.358832 20 O 0.264798 8.247638 -0.048661 -0.034085 -0.049626 21 O 0.264797 -0.048661 8.247639 -0.034085 -0.049626 22 H 0.364983 -0.034085 -0.034085 0.627351 -0.069858 23 H 0.358832 -0.049626 -0.049626 -0.069858 0.673620 Mulliken charges: 1 1 C -0.147984 2 C -0.276459 3 C -0.276459 4 C -0.147984 5 C -0.113997 6 C -0.113997 7 H 0.131865 8 H 0.146875 9 H 0.146875 10 H 0.131865 11 H 0.131078 12 H 0.131078 13 C 0.129724 14 C 0.129724 15 H 0.133402 16 H 0.133402 17 H 0.135870 18 H 0.135870 19 C 0.211412 20 O -0.508716 21 O -0.508716 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.006286 3 C 0.006286 4 C -0.016119 5 C 0.017080 6 C 0.017080 13 C 0.263126 14 C 0.263126 19 C 0.476685 20 O -0.508716 21 O -0.508716 Electronic spatial extent (au): = 1343.1034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2842 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7022 YYYY= -445.6100 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8156 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066782502D+02 E-N=-2.515053888629D+03 KE= 4.960199774759D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734628 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552674 32 O -0.380534 1.272572 33 O -0.377141 1.418578 34 O -0.348714 1.567189 35 O -0.344940 1.574100 36 O -0.325571 2.237085 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261941 1.612206 40 O -0.257652 2.138168 41 O -0.232181 1.732967 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647527 47 V 0.139418 1.036994 48 V 0.145294 1.227534 49 V 0.145501 1.326055 50 V 0.161939 1.279272 51 V 0.163583 1.437118 52 V 0.165199 1.462193 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720930 57 V 0.211609 1.642418 58 V 0.224739 1.678892 59 V 0.228396 1.345006 60 V 0.238405 2.262706 61 V 0.239835 1.342936 62 V 0.256816 1.671845 63 V 0.284357 1.908815 64 V 0.316901 2.134026 65 V 0.344926 1.940993 66 V 0.412314 2.084128 67 V 0.414580 2.306850 68 V 0.482693 1.591793 69 V 0.507010 2.120539 70 V 0.527164 1.955137 71 V 0.535601 1.884547 72 V 0.540798 2.627002 73 V 0.559944 2.117038 74 V 0.564685 2.336906 75 V 0.581442 1.864691 76 V 0.596313 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488707 79 V 0.637086 2.072865 80 V 0.639006 2.727389 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258097 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483149 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706109 93 V 0.854249 2.520570 94 V 0.856024 2.398305 95 V 0.857284 2.699940 96 V 0.876614 2.743623 97 V 0.888610 2.396609 98 V 0.889500 2.818866 99 V 0.899358 2.612436 100 V 0.919023 2.545507 101 V 0.931548 2.697232 102 V 0.948392 2.792775 103 V 0.962358 2.762708 104 V 0.964050 2.503741 105 V 0.977223 2.597606 106 V 1.008643 2.595915 107 V 1.070069 2.655762 108 V 1.107316 2.604106 109 V 1.108403 2.749577 110 V 1.147202 2.600381 111 V 1.178598 2.470603 112 V 1.195583 2.769834 113 V 1.215934 2.252885 114 V 1.272005 2.385673 115 V 1.284792 2.421369 116 V 1.300879 2.671125 117 V 1.385274 2.960369 118 V 1.393039 2.854087 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836014 123 V 1.618787 2.806167 124 V 1.636166 2.820496 125 V 1.681342 2.894474 126 V 1.707063 3.007275 127 V 1.707863 2.953001 128 V 1.712531 3.023379 129 V 1.746573 3.099278 130 V 1.749884 3.004563 131 V 1.761732 3.038214 132 V 1.798944 3.075328 133 V 1.834618 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147534 136 V 1.878027 3.566522 137 V 1.928308 3.416689 138 V 1.957435 3.268098 139 V 1.959291 3.421991 140 V 1.999321 3.447028 141 V 2.013071 3.952875 142 V 2.026601 3.614266 143 V 2.043208 3.410279 144 V 2.045764 3.629241 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626204 149 V 2.218586 3.817087 150 V 2.222345 3.630896 151 V 2.245368 3.718383 152 V 2.250940 3.954297 153 V 2.282065 3.635578 154 V 2.285167 3.656072 155 V 2.310644 3.676159 156 V 2.364174 3.797312 157 V 2.417372 3.754904 158 V 2.420579 3.906936 159 V 2.446787 3.920772 160 V 2.454274 3.866001 161 V 2.483784 3.936189 162 V 2.494379 3.967508 163 V 2.546862 4.033789 164 V 2.589886 4.107258 165 V 2.630360 4.334967 166 V 2.667283 4.166696 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205267 171 V 2.743157 4.380075 172 V 2.819706 4.336331 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567137 176 V 2.937284 4.677535 177 V 2.970389 4.504519 178 V 3.145814 5.105369 179 V 4.028667 10.807891 180 V 4.182259 10.211087 181 V 4.204136 10.679780 182 V 4.275298 10.184720 183 V 4.293749 10.399079 184 V 4.418464 10.691721 185 V 4.422060 10.511259 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723816 11.154863 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199774759D+02 1|1| IMPERIAL COLLEGE-CHWS-146|FOpt|RB3LYP|6-31G(d)|C9H12O2|HZ4315|21- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7331844533,-1 .2945540149,0.1155983893|C,2.0391858592,-0.7779508325,-0.5571335559|C, 2.0391537507,0.7780282295,-0.5571092946|C,0.7331324861,1.2945570215,0. 1156408141|C,0.6278622251,0.6693514786,1.4872171214|C,0.6278895275,-0. 6693974482,1.4871952246|H,0.7142404124,-2.3878030556,0.1496412641|H,2. 9039175986,-1.1696886376,-0.0131518915|H,2.903871012,1.1697848123,-0.0 131181227|H,0.7141446376,2.387804197,0.1497192553|H,0.5581539964,1.277 7240469,2.3848981664|H,0.5582059841,-1.2778023887,2.3848562774|C,-0.43 47125606,-0.776910774,-0.7610131225|C,-0.4347446957,0.7768954632,-0.76 09876525|H,-0.339050804,-1.1877944275,-1.7737106463|H,-0.3390984762,1. 1878158457,-1.7736718408|H,2.1040612398,-1.1684738049,-1.5806946245|H, 2.1040102133,1.1685854893,-1.5806585108|C,-2.3435139915,-0.0000638878, 0.2767800668|O,-1.7231639551,-1.1438671137,-0.2754473967|O,-1.72321004 06,1.1437837476,-0.2754101778|H,-3.4026729081,-0.0000799818,-0.0079318 106|H,-2.2470459642,-0.0000789641,1.3722850678||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.5857096|RMSD=4.111e-009|RMSF=2.688e-005|Dipole=0. 6590029,0.0000115,0.0376172|Quadrupole=-0.6951873,-1.3340851,2.0292724 ,0.0000382,-1.4610441,-0.0000828|PG=C01 [X(C9H12O2)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 11 minutes 55.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 13:41:57 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Endo\6-31G\MIN(6-31G).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7331844533,-1.2945540149,0.1155983893 C,0,2.0391858592,-0.7779508325,-0.5571335559 C,0,2.0391537507,0.7780282295,-0.5571092946 C,0,0.7331324861,1.2945570215,0.1156408141 C,0,0.6278622251,0.6693514786,1.4872171214 C,0,0.6278895275,-0.6693974482,1.4871952246 H,0,0.7142404124,-2.3878030556,0.1496412641 H,0,2.9039175986,-1.1696886376,-0.0131518915 H,0,2.903871012,1.1697848123,-0.0131181227 H,0,0.7141446376,2.387804197,0.1497192553 H,0,0.5581539964,1.2777240469,2.3848981664 H,0,0.5582059841,-1.2778023887,2.3848562774 C,0,-0.4347125606,-0.776910774,-0.7610131225 C,0,-0.4347446957,0.7768954632,-0.7609876525 H,0,-0.339050804,-1.1877944275,-1.7737106463 H,0,-0.3390984762,1.1878158457,-1.7736718408 H,0,2.1040612398,-1.1684738049,-1.5806946245 H,0,2.1040102133,1.1685854893,-1.5806585108 C,0,-2.3435139915,-0.0000638878,0.2767800668 O,0,-1.7231639551,-1.1438671137,-0.2754473967 O,0,-1.7232100406,1.1437837476,-0.2754101778 H,0,-3.4026729081,-0.0000799818,-0.0079318106 H,0,-2.2470459642,-0.0000789641,1.3722850678 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.556 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0974 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.511 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.5493 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3387 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0866 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0866 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(13,20) 1.425 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(14,21) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.2597 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.069 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 106.0767 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 112.5825 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.8345 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 109.7826 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.3728 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2238 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 109.5384 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.98 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.8463 calculate D2E/DX2 analytically ! ! A12 A(8,2,17) 106.8328 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.3728 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 110.98 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 110.8463 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.2239 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 109.5384 calculate D2E/DX2 analytically ! ! A18 A(9,3,18) 106.8328 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 108.2598 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 111.069 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 106.0766 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 112.5825 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 108.8345 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 109.7826 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.4405 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 121.5123 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 124.0472 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.4405 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.5123 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 124.0472 calculate D2E/DX2 analytically ! ! A31 A(1,13,14) 109.5188 calculate D2E/DX2 analytically ! ! A32 A(1,13,15) 109.3556 calculate D2E/DX2 analytically ! ! A33 A(1,13,20) 113.7505 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(14,13,20) 104.9214 calculate D2E/DX2 analytically ! ! A36 A(15,13,20) 107.2744 calculate D2E/DX2 analytically ! ! A37 A(4,14,13) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(4,14,16) 109.3556 calculate D2E/DX2 analytically ! ! A39 A(4,14,21) 113.7505 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(16,14,21) 107.2744 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 108.0349 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 108.8076 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 110.5276 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 110.5275 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 110.0783 calculate D2E/DX2 analytically ! ! A49 A(13,20,19) 108.7575 calculate D2E/DX2 analytically ! ! A50 A(14,21,19) 108.7575 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.7007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 66.9376 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -176.3723 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -178.7879 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -57.1496 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,17) 59.5405 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) 61.9709 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -176.3908 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,17) -59.7007 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 57.7489 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -122.2999 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -179.0751 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 0.8761 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) -57.1265 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) 122.8247 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,14) -62.068 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,15) 61.0058 calculate D2E/DX2 analytically ! ! D18 D(2,1,13,20) -179.0979 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,14) 54.2164 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,15) 177.2902 calculate D2E/DX2 analytically ! ! D21 D(6,1,13,20) -62.8135 calculate D2E/DX2 analytically ! ! D22 D(7,1,13,14) 177.8495 calculate D2E/DX2 analytically ! ! D23 D(7,1,13,15) -59.0766 calculate D2E/DX2 analytically ! ! D24 D(7,1,13,20) 60.8196 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) 120.5732 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,18) -120.8795 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,4) -120.5729 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,9) 0.0002 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,18) 118.5474 calculate D2E/DX2 analytically ! ! D31 D(17,2,3,4) 120.8798 calculate D2E/DX2 analytically ! ! D32 D(17,2,3,9) -118.5471 calculate D2E/DX2 analytically ! ! D33 D(17,2,3,18) 0.0002 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 54.7006 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) 178.7878 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,14) -61.971 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -66.9378 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,10) 57.1495 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,14) 176.3906 calculate D2E/DX2 analytically ! ! D40 D(18,3,4,5) 176.3721 calculate D2E/DX2 analytically ! ! D41 D(18,3,4,10) -59.5407 calculate D2E/DX2 analytically ! ! D42 D(18,3,4,14) 59.7005 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -57.7489 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) 122.2999 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 179.0752 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) -0.8761 calculate D2E/DX2 analytically ! ! D47 D(14,4,5,6) 57.1265 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,11) -122.8247 calculate D2E/DX2 analytically ! ! D49 D(3,4,14,13) 62.068 calculate D2E/DX2 analytically ! ! D50 D(3,4,14,16) -61.0057 calculate D2E/DX2 analytically ! ! D51 D(3,4,14,21) 179.0979 calculate D2E/DX2 analytically ! ! D52 D(5,4,14,13) -54.2165 calculate D2E/DX2 analytically ! ! D53 D(5,4,14,16) -177.2902 calculate D2E/DX2 analytically ! ! D54 D(5,4,14,21) 62.8134 calculate D2E/DX2 analytically ! ! D55 D(10,4,14,13) -177.8496 calculate D2E/DX2 analytically ! ! D56 D(10,4,14,16) 59.0767 calculate D2E/DX2 analytically ! ! D57 D(10,4,14,21) -60.8197 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,12) -179.9498 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,1) 179.9498 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(1,13,14,4) 0.0 calculate D2E/DX2 analytically ! ! D63 D(1,13,14,16) 121.4961 calculate D2E/DX2 analytically ! ! D64 D(1,13,14,21) -122.4584 calculate D2E/DX2 analytically ! ! D65 D(15,13,14,4) -121.4962 calculate D2E/DX2 analytically ! ! D66 D(15,13,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D67 D(15,13,14,21) 116.0454 calculate D2E/DX2 analytically ! ! D68 D(20,13,14,4) 122.4585 calculate D2E/DX2 analytically ! ! D69 D(20,13,14,16) -116.0455 calculate D2E/DX2 analytically ! ! D70 D(20,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D71 D(1,13,20,19) 106.8083 calculate D2E/DX2 analytically ! ! D72 D(14,13,20,19) -12.8632 calculate D2E/DX2 analytically ! ! D73 D(15,13,20,19) -132.1249 calculate D2E/DX2 analytically ! ! D74 D(4,14,21,19) -106.8083 calculate D2E/DX2 analytically ! ! D75 D(13,14,21,19) 12.8632 calculate D2E/DX2 analytically ! ! D76 D(16,14,21,19) 132.1249 calculate D2E/DX2 analytically ! ! D77 D(21,19,20,13) 21.4773 calculate D2E/DX2 analytically ! ! D78 D(22,19,20,13) 139.4508 calculate D2E/DX2 analytically ! ! D79 D(23,19,20,13) -99.5664 calculate D2E/DX2 analytically ! ! D80 D(20,19,21,14) -21.4773 calculate D2E/DX2 analytically ! ! D81 D(22,19,21,14) -139.4508 calculate D2E/DX2 analytically ! ! D82 D(23,19,21,14) 99.5664 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733184 -1.294554 0.115598 2 6 0 2.039186 -0.777951 -0.557134 3 6 0 2.039154 0.778028 -0.557109 4 6 0 0.733132 1.294557 0.115641 5 6 0 0.627862 0.669351 1.487217 6 6 0 0.627890 -0.669397 1.487195 7 1 0 0.714240 -2.387803 0.149641 8 1 0 2.903918 -1.169689 -0.013152 9 1 0 2.903871 1.169785 -0.013118 10 1 0 0.714145 2.387804 0.149719 11 1 0 0.558154 1.277724 2.384898 12 1 0 0.558206 -1.277802 2.384856 13 6 0 -0.434713 -0.776911 -0.761013 14 6 0 -0.434745 0.776895 -0.760988 15 1 0 -0.339051 -1.187794 -1.773711 16 1 0 -0.339098 1.187816 -1.773672 17 1 0 2.104061 -1.168474 -1.580695 18 1 0 2.104010 1.168585 -1.580659 19 6 0 -2.343514 -0.000064 0.276780 20 8 0 -1.723164 -1.143867 -0.275447 21 8 0 -1.723210 1.143784 -0.275410 22 1 0 -3.402673 -0.000080 -0.007932 23 1 0 -2.247046 -0.000079 1.372285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557269 0.000000 3 C 2.540411 1.555979 0.000000 4 C 2.589111 2.540411 1.557269 0.000000 5 C 2.397781 2.875046 2.486529 1.511021 0.000000 6 C 1.511021 2.486528 2.875046 2.397781 1.338749 7 H 1.093943 2.201507 3.503909 3.682566 3.338078 8 H 2.178130 1.094137 2.199388 3.286549 3.288404 9 H 3.286550 2.199388 1.094137 2.178131 2.771580 10 H 3.682566 3.503909 2.201507 1.093943 2.179318 11 H 3.434672 3.882629 3.331436 2.276056 1.086650 12 H 2.276056 3.331435 3.882629 3.434672 2.145231 13 C 1.549318 2.482286 2.929066 2.534435 2.876678 14 C 2.534436 2.929067 2.482285 1.549319 2.489001 15 H 2.174988 2.702599 3.316690 3.298681 3.875250 16 H 3.298680 3.316691 2.702598 2.174989 3.440525 17 H 2.184630 1.097449 2.200184 3.289912 3.868960 18 H 3.289910 2.200184 1.097449 2.184629 3.440946 19 C 3.341819 4.528640 4.528639 3.341820 3.277553 20 O 2.491841 3.790583 4.234153 3.483139 3.452835 21 O 3.483138 4.234153 3.790582 2.491841 2.976488 22 H 4.335463 5.524539 5.524539 4.335463 4.350727 23 H 3.483777 4.764402 4.764401 3.483777 2.954055 6 7 8 9 10 6 C 0.000000 7 H 2.179318 0.000000 8 H 2.771577 2.510974 0.000000 9 H 3.288407 4.180599 2.339473 0.000000 10 H 3.338078 4.775607 4.180597 2.510974 0.000000 11 H 2.145231 4.296141 4.152479 3.356266 2.500527 12 H 1.086650 2.500527 3.356262 4.152482 4.296141 13 C 2.489000 2.178155 3.443838 3.936383 3.487797 14 C 2.876679 3.487797 3.936383 3.443839 2.178155 15 H 3.440526 2.499745 3.690087 4.378859 4.194486 16 H 3.875250 4.194485 4.378860 3.690085 2.499745 17 H 3.440946 2.532277 1.759819 2.926507 4.192054 18 H 3.868959 4.192052 2.926509 1.759819 2.532277 19 C 3.277553 3.881665 5.384015 5.384017 3.881666 20 O 2.976488 2.769299 4.634582 5.179889 4.312069 21 O 3.452836 4.312069 5.179888 4.634582 2.769300 22 H 4.350727 4.761830 6.414132 6.414133 4.761831 23 H 2.954056 3.995660 5.460755 5.460757 3.995661 11 12 13 14 15 11 H 0.000000 12 H 2.555526 0.000000 13 C 3.886395 3.336656 0.000000 14 C 3.336656 3.886395 1.553806 0.000000 15 H 4.917091 4.255214 1.097056 2.212413 0.000000 16 H 4.255214 4.917091 2.212413 1.097057 2.375610 17 H 4.909138 4.257607 2.696400 3.301805 2.450801 18 H 4.257608 4.909138 3.301801 2.696397 3.399756 19 C 3.807438 3.807437 2.307386 2.307386 3.103722 20 O 4.259807 3.507108 1.424969 2.363282 2.040219 21 O 3.507107 4.259807 2.363282 1.424969 3.097912 22 H 4.800684 4.800684 3.159017 3.159016 3.730204 23 H 3.244582 3.244583 2.904992 2.904992 3.866316 16 17 18 19 20 16 H 0.000000 17 H 3.399760 0.000000 18 H 2.450797 2.337059 0.000000 19 C 3.103722 4.959468 4.959465 0.000000 20 O 3.097912 4.043752 4.658141 1.413533 0.000000 21 O 2.040219 4.658144 4.043749 1.413534 2.287651 22 H 3.730204 5.844899 5.844896 1.096758 2.049528 23 H 3.866316 5.386777 5.386775 1.099744 2.073096 21 22 23 21 O 0.000000 22 H 2.049528 0.000000 23 H 2.073096 1.800131 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 0.731375 -1.294555 0.107857 2 6 0 2.034369 -0.777989 -0.570708 3 6 0 2.034369 0.777990 -0.570708 4 6 0 0.731375 1.294556 0.107859 5 6 0 0.632217 0.669374 1.479902 6 6 0 0.632218 -0.669375 1.479901 7 1 0 0.712561 -2.387804 0.142002 8 1 0 2.901514 -1.169736 -0.030586 9 1 0 2.901514 1.169738 -0.030590 10 1 0 0.712561 2.387804 0.142004 11 1 0 0.566531 1.277762 2.377875 12 1 0 0.566531 -1.277764 2.377874 13 6 0 -0.440415 -0.776903 -0.763539 14 6 0 -0.440416 0.776904 -0.763538 15 1 0 -0.349284 -1.187804 -1.776647 16 1 0 -0.349284 1.187806 -1.776645 17 1 0 2.094666 -1.168530 -1.594542 18 1 0 2.094662 1.168529 -1.594543 19 6 0 -2.344548 -0.000001 0.282755 20 8 0 -1.726693 -1.143825 -0.272219 21 8 0 -1.726693 1.143826 -0.272218 22 1 0 -3.404967 0.000000 0.002776 23 1 0 -2.243189 0.000000 1.377819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406872 1.1622980 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.382097506920 -2.446355336494 0.203821132091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.382097506920 -2.446355336494 0.203821132091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.382097506920 -2.446355336494 0.203821132091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.382097506920 -2.446355336494 0.203821132091 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.844400870045 -1.470186699001 -1.078481153666 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 3.844400870045 -1.470186699001 -1.078481153666 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 3.844400870045 -1.470186699001 -1.078481153666 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.844400870045 -1.470186699001 -1.078481153666 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.844399441202 1.470187597713 -1.078481938966 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.844399441202 1.470187597713 -1.078481938966 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.844399441202 1.470187597713 -1.078481938966 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.844399441202 1.470187597713 -1.078481938966 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.382097906685 2.446355451543 0.203823695658 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.382097906685 2.446355451543 0.203823695658 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.382097906685 2.446355451543 0.203823695658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.382097906685 2.446355451543 0.203823695658 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.194717785912 1.264933319378 2.796608580068 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.194717785912 1.264933319378 2.796608580068 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.194717785912 1.264933319378 2.796608580068 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.194717785912 1.264933319378 2.796608580068 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 1.194718395407 -1.264935513854 2.796607326112 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 1.194718395407 -1.264935513854 2.796607326112 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 1.194718395407 -1.264935513854 2.796607326112 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 1.194718395407 -1.264935513854 2.796607326112 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.346544590340 -4.512294875968 0.268345008369 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.346544590340 -4.512294875968 0.268345008369 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.483066085310 -2.210480489589 -0.057799972445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.483066085310 -2.210480489589 -0.057799972445 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 5.483067107170 2.210483627205 -0.057806286651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 5.483067107170 2.210483627205 -0.057806286651 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.346545473790 4.512294952756 0.268349242375 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.346545473790 4.512294952756 0.268349242375 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.070587500320 2.414620421495 4.493532868392 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.070587500320 2.414620421495 4.493532868392 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.070588418236 -2.414624668865 4.493530304904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.070588418236 -2.414624668865 4.493530304904 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -0.832263345192 -1.468133179539 -1.442878735485 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -0.832263345192 -1.468133179539 -1.442878735485 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -0.832263345192 -1.468133179539 -1.442878735485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -0.832263345192 -1.468133179539 -1.442878735485 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -0.832264896690 1.468135073265 -1.442877171145 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -0.832264896690 1.468135073265 -1.442877171145 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -0.832264896690 1.468135073265 -1.442877171145 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -0.832264896690 1.468135073265 -1.442877171145 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -0.660051522794 -2.244624754287 -3.357375455864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -0.660051522794 -2.244624754287 -3.357375455864 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 -0.660051138636 2.244628061971 -3.357373332278 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 -0.660051138636 2.244628061971 -3.357373332278 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 3.958344557758 -2.208201315941 -3.013247627029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 3.958344557758 -2.208201315941 -3.013247627029 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 3.958337117615 2.208200708119 -3.013249399907 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 3.958337117615 2.208200708119 -3.013249399907 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 -4.430552785832 -0.000001524990 0.534329980004 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 54 SP 3 bf 142 - 145 -4.430552785832 -0.000001524990 0.534329980004 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 55 SP 1 bf 146 - 149 -4.430552785832 -0.000001524990 0.534329980004 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 -4.430552785832 -0.000001524990 0.534329980004 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.262975984195 -2.161516546212 -0.514418420301 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.262975984195 -2.161516546212 -0.514418420301 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.262975984195 -2.161516546212 -0.514418420301 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.262975984195 -2.161516546212 -0.514418420301 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 -3.262975952829 2.161517070820 -0.514416657002 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O21 Shell 62 SP 3 bf 172 - 175 -3.262975952829 2.161517070820 -0.514416657002 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O21 Shell 63 SP 1 bf 176 - 179 -3.262975952829 2.161517070820 -0.514416657002 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 -3.262975952829 2.161517070820 -0.514416657002 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.434455560437 -0.000000140016 0.005245222850 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.434455560437 -0.000000140016 0.005245222850 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.239012403224 -0.000000851874 2.603699757689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.239012403224 -0.000000851874 2.603699757689 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066782502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 2\Product\Endo\6-31G\MIN(6-31G).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.23D-13 7.42D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 2 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 3 2PX -0.00004 -0.00005 0.00002 0.00008 0.00020 4 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 5 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 6 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 7 3PX 0.00018 0.00030 0.00020 -0.00182 0.00267 8 3PY -0.00005 -0.00016 -0.00067 0.00046 -0.00144 9 3PZ -0.00007 -0.00027 -0.00051 -0.00050 0.00020 10 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 11 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 12 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 13 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 14 4XZ -0.00002 0.00000 0.00003 -0.00006 0.00006 15 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 16 2 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 17 2S 0.00012 0.00010 -0.00006 -0.00018 0.00024 18 2PX -0.00003 -0.00003 0.00001 0.00010 -0.00014 19 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 20 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 21 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 22 3PX 0.00045 0.00026 -0.00025 -0.00044 0.00097 23 3PY -0.00011 0.00007 0.00014 -0.00009 0.00025 24 3PZ 0.00013 0.00001 -0.00002 -0.00038 0.00078 25 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 26 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 27 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 28 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 29 4XZ 0.00001 0.00000 -0.00002 0.00003 -0.00005 30 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 31 3 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 32 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 33 2PX 0.00003 -0.00003 0.00001 0.00010 0.00014 34 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 35 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 36 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 37 3PX -0.00044 0.00027 -0.00025 -0.00044 -0.00097 38 3PY -0.00012 -0.00007 -0.00014 0.00009 0.00025 39 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 40 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 41 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 42 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 43 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 44 4XZ -0.00001 0.00000 -0.00002 0.00003 0.00005 45 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 46 4 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 47 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 48 2PX 0.00004 -0.00005 0.00002 0.00008 -0.00020 49 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 50 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 51 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 52 3PX -0.00017 0.00030 0.00020 -0.00182 -0.00267 53 3PY -0.00005 0.00017 0.00067 -0.00046 -0.00144 54 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 55 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 56 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 57 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 58 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 59 4XZ 0.00002 0.00000 0.00003 -0.00006 -0.00006 60 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 61 5 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 62 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 63 2PX 0.00003 -0.00002 0.00006 0.00001 -0.00003 64 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 65 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 66 3S 0.00009 0.00025 0.00091 0.00003 0.00294 67 3PX -0.00003 -0.00003 -0.00005 0.00001 -0.00009 68 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 69 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 70 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 71 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 72 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 73 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 74 4XZ -0.00001 0.00002 -0.00001 0.00008 0.00011 75 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 76 6 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 77 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 78 2PX -0.00003 -0.00002 0.00006 0.00001 0.00003 79 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 80 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 81 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 82 3PX 0.00003 -0.00003 -0.00005 0.00001 0.00009 83 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 84 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 85 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 86 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 87 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 88 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 89 4XZ 0.00001 0.00002 -0.00001 0.00008 -0.00011 90 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 91 7 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 92 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 93 8 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 94 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 95 9 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 96 2S 0.00014 -0.00007 0.00011 0.00041 0.00062 97 10 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 98 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 100 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 101 12 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 102 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 103 13 C 1S 0.00001 -0.00001 -0.00018 0.70232 -0.70246 104 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 105 2PX -0.00026 -0.00020 -0.00002 -0.00041 0.00029 106 2PY -0.00009 -0.00010 -0.00016 0.00008 0.00005 107 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 108 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 109 3PX 0.00142 0.00072 -0.00080 -0.00035 0.00035 110 3PY 0.00030 0.00041 0.00052 0.00067 0.00479 111 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 112 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 113 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 114 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 115 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 116 4XZ -0.00005 -0.00004 -0.00014 -0.00009 0.00008 117 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 118 14 C 1S -0.00001 -0.00001 -0.00018 0.70211 0.70267 119 2S -0.00011 0.00017 -0.00039 0.03513 0.03646 120 2PX 0.00026 -0.00021 -0.00002 -0.00041 -0.00029 121 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 122 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 123 3S 0.00156 -0.00122 0.00121 -0.01053 -0.02516 124 3PX -0.00141 0.00075 -0.00080 -0.00035 -0.00035 125 3PY 0.00030 -0.00041 -0.00052 -0.00067 0.00479 126 3PZ 0.00047 -0.00008 0.00087 -0.00144 -0.00404 127 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 128 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 129 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 130 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 131 4XZ 0.00005 -0.00004 -0.00014 -0.00009 -0.00008 132 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 133 15 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 134 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 135 16 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 136 2S 0.00002 0.00010 0.00025 0.00155 0.00120 137 17 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 138 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 139 18 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 140 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 141 19 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 142 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 143 2PX 0.00000 0.00019 0.00080 -0.00002 0.00000 144 2PY -0.00044 0.00000 0.00000 0.00000 -0.00016 145 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 146 3S -0.00003 -0.00295 -0.01382 0.00293 0.00000 147 3PX -0.00001 -0.00061 -0.00078 0.00182 0.00000 148 3PY 0.00122 -0.00001 0.00000 0.00000 -0.00006 149 3PZ 0.00001 0.00072 -0.00013 -0.00027 0.00000 150 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 151 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 152 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 153 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 -0.00007 -0.00005 -0.00020 0.00000 155 4YZ 0.00015 0.00000 0.00000 0.00000 -0.00004 156 20 O 1S 0.70873 0.69508 -0.00008 -0.00006 0.00017 157 2S 0.01831 0.01803 -0.00003 -0.00006 0.00059 158 2PX 0.00024 0.00023 0.00010 -0.00009 0.00006 159 2PY 0.00060 0.00056 -0.00002 0.00001 0.00003 160 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 161 3S 0.00964 0.00932 0.00131 0.00086 -0.00504 162 3PX 0.00036 0.00021 -0.00064 0.00051 -0.00128 163 3PY 0.00022 0.00040 -0.00028 -0.00047 -0.00055 164 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 165 4XX -0.00591 -0.00577 -0.00019 -0.00036 0.00057 166 4YY -0.00590 -0.00586 -0.00050 -0.00002 0.00045 167 4ZZ -0.00589 -0.00576 0.00001 -0.00012 0.00035 168 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 169 4XZ 0.00000 0.00004 0.00016 0.00021 -0.00028 170 4YZ -0.00002 -0.00002 -0.00022 0.00000 -0.00009 171 21 O 1S -0.69508 0.70873 -0.00008 -0.00006 -0.00017 172 2S -0.01796 0.01838 -0.00003 -0.00006 -0.00059 173 2PX -0.00024 0.00024 0.00010 -0.00009 -0.00006 174 2PY 0.00059 -0.00057 0.00002 -0.00001 0.00003 175 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 176 3S -0.00945 0.00951 0.00131 0.00086 0.00504 177 3PX -0.00035 0.00022 -0.00064 0.00051 0.00128 178 3PY 0.00022 -0.00040 0.00028 0.00047 -0.00055 179 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 180 4XX 0.00580 -0.00589 -0.00019 -0.00036 -0.00057 181 4YY 0.00578 -0.00598 -0.00050 -0.00002 -0.00045 182 4ZZ 0.00578 -0.00588 0.00001 -0.00012 -0.00035 183 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 184 4XZ 0.00000 0.00004 0.00016 0.00021 0.00028 185 4YZ -0.00002 0.00002 0.00022 0.00000 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0.00000 0.00008 0.00000 0.00000 182 4ZZ 0.00002 0.00000 -0.00002 0.00000 0.00000 183 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 186 22 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 166 167 168 169 170 166 4YY 0.00279 167 4ZZ -0.00003 0.00070 168 4XY 0.00000 0.00000 0.00149 169 4XZ 0.00000 0.00000 0.00000 0.00051 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 171 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00031 0.00002 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 178 3PY 0.00008 -0.00002 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 171 172 173 174 175 171 21 O 1S 2.07570 172 2S -0.04133 0.49751 173 2PX 0.00000 0.00000 0.59357 174 2PY 0.00000 0.00000 0.00000 0.66305 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.77395 176 3S -0.04166 0.45674 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.17782 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.21461 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.26392 180 4XX -0.00055 -0.00029 0.00000 0.00000 0.00000 181 4YY -0.00042 -0.00473 0.00000 0.00000 0.00000 182 4ZZ -0.00041 -0.00506 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 187 2S 0.00008 -0.00143 -0.00449 -0.00122 0.00065 188 23 H 1S 0.00000 -0.00004 0.00001 -0.00003 -0.00028 189 2S 0.00002 -0.00027 0.00070 -0.00097 -0.00771 176 177 178 179 180 176 3S 0.77606 177 3PX 0.00000 0.22228 178 3PY 0.00000 0.00000 0.27957 179 3PZ 0.00000 0.00000 0.00000 0.36459 180 4XX -0.00132 0.00000 0.00000 0.00000 0.00111 181 4YY -0.01321 0.00000 0.00000 0.00000 -0.00010 182 4ZZ -0.00727 0.00000 0.00000 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 187 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 188 23 H 1S -0.00163 0.00051 -0.00043 -0.00665 -0.00001 189 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 181 182 183 184 185 181 4YY 0.00279 182 4ZZ -0.00003 0.00070 183 4XY 0.00000 0.00000 0.00149 184 4XZ 0.00000 0.00000 0.00000 0.00051 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 186 22 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 188 23 H 1S 0.00000 0.00007 0.00000 0.00002 0.00002 189 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 186 187 188 189 186 22 H 1S 0.22445 187 2S 0.11699 0.16892 188 23 H 1S -0.00073 -0.01212 0.22463 189 2S -0.01242 -0.04459 0.12338 0.20222 Gross orbital populations: 1 1 1 C 1S 1.99291 2 2S 0.68139 3 2PX 0.68370 4 2PY 0.72317 5 2PZ 0.69257 6 3S 0.58887 7 3PX 0.23186 8 3PY 0.29443 9 3PZ 0.23490 10 4XX -0.00571 11 4YY 0.01097 12 4ZZ -0.00379 13 4XY 0.00546 14 4XZ 0.01077 15 4YZ 0.00647 16 2 C 1S 1.99223 17 2S 0.68010 18 2PX 0.69711 19 2PY 0.68298 20 2PZ 0.71298 21 3S 0.59657 22 3PX 0.29641 23 3PY 0.27492 24 3PZ 0.31778 25 4XX 0.00155 26 4YY -0.00242 27 4ZZ 0.00533 28 4XY 0.00710 29 4XZ 0.00687 30 4YZ 0.00696 31 3 C 1S 1.99223 32 2S 0.68010 33 2PX 0.69711 34 2PY 0.68298 35 2PZ 0.71298 36 3S 0.59657 37 3PX 0.29641 38 3PY 0.27492 39 3PZ 0.31778 40 4XX 0.00155 41 4YY -0.00242 42 4ZZ 0.00533 43 4XY 0.00710 44 4XZ 0.00687 45 4YZ 0.00696 46 4 C 1S 1.99291 47 2S 0.68139 48 2PX 0.68370 49 2PY 0.72317 50 2PZ 0.69257 51 3S 0.58887 52 3PX 0.23186 53 3PY 0.29443 54 3PZ 0.23490 55 4XX -0.00571 56 4YY 0.01097 57 4ZZ -0.00379 58 4XY 0.00546 59 4XZ 0.01077 60 4YZ 0.00647 61 5 C 1S 1.99210 62 2S 0.70555 63 2PX 0.57244 64 2PY 0.76837 65 2PZ 0.71952 66 3S 0.52502 67 3PX 0.42257 68 3PY 0.19649 69 3PZ 0.20269 70 4XX -0.02404 71 4YY 0.00293 72 4ZZ 0.00779 73 4XY 0.00574 74 4XZ 0.00254 75 4YZ 0.01428 76 6 C 1S 1.99210 77 2S 0.70555 78 2PX 0.57244 79 2PY 0.76837 80 2PZ 0.71952 81 3S 0.52502 82 3PX 0.42257 83 3PY 0.19649 84 3PZ 0.20269 85 4XX -0.02404 86 4YY 0.00293 87 4ZZ 0.00779 88 4XY 0.00574 89 4XZ 0.00254 90 4YZ 0.01428 91 7 H 1S 0.53453 92 2S 0.33361 93 8 H 1S 0.53091 94 2S 0.32221 95 9 H 1S 0.53091 96 2S 0.32221 97 10 H 1S 0.53453 98 2S 0.33361 99 11 H 1S 0.53063 100 2S 0.33829 101 12 H 1S 0.53063 102 2S 0.33829 103 13 C 1S 1.99261 104 2S 0.69756 105 2PX 0.60435 106 2PY 0.70764 107 2PZ 0.71347 108 3S 0.48199 109 3PX 0.13255 110 3PY 0.23491 111 3PZ 0.25930 112 4XX 0.00637 113 4YY -0.00086 114 4ZZ 0.00668 115 4XY 0.01078 116 4XZ 0.01509 117 4YZ 0.00783 118 14 C 1S 1.99261 119 2S 0.69756 120 2PX 0.60435 121 2PY 0.70764 122 2PZ 0.71347 123 3S 0.48199 124 3PX 0.13255 125 3PY 0.23491 126 3PZ 0.25930 127 4XX 0.00637 128 4YY -0.00086 129 4ZZ 0.00668 130 4XY 0.01078 131 4XZ 0.01509 132 4YZ 0.00783 133 15 H 1S 0.53916 134 2S 0.32744 135 16 H 1S 0.53916 136 2S 0.32744 137 17 H 1S 0.53121 138 2S 0.33292 139 18 H 1S 0.53121 140 2S 0.33293 141 19 C 1S 1.99195 142 2S 0.70945 143 2PX 0.71839 144 2PY 0.53872 145 2PZ 0.73217 146 3S 0.44131 147 3PX 0.23053 148 3PY 0.10518 149 3PZ 0.24303 150 4XX 0.01302 151 4YY 0.00460 152 4ZZ 0.01385 153 4XY 0.01904 154 4XZ 0.00722 155 4YZ 0.02011 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87749 159 2PY 0.96182 160 2PZ 1.07858 161 3S 1.01987 162 3PX 0.47568 163 3PY 0.56538 164 3PZ 0.63507 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01086 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00529 171 21 O 1S 1.99232 172 2S 0.89334 173 2PX 0.87749 174 2PY 0.96182 175 2PZ 1.07858 176 3S 1.01987 177 3PX 0.47568 178 3PY 0.56538 179 3PZ 0.63507 180 4XX 0.00631 181 4YY -0.00268 182 4ZZ -0.01086 183 4XY 0.00775 184 4XZ 0.00335 185 4YZ 0.00529 186 22 H 1S 0.54209 187 2S 0.31911 188 23 H 1S 0.54247 189 2S 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082383 0.327552 -0.043914 0.008009 -0.045469 0.360505 2 C 0.327552 5.111681 0.351543 -0.043914 -0.030771 -0.029883 3 C -0.043914 0.351543 5.111681 0.327552 -0.029883 -0.030771 4 C 0.008009 -0.043914 0.327552 5.082384 0.360505 -0.045469 5 C -0.045469 -0.030771 -0.029883 0.360505 4.941697 0.664726 6 C 0.360505 -0.029883 -0.030771 -0.045469 0.664726 4.941697 7 H 0.369219 -0.036562 0.005288 0.000148 0.006232 -0.036686 8 H -0.025572 0.367222 -0.030269 0.001518 0.002201 -0.004543 9 H 0.001518 -0.030269 0.367222 -0.025572 -0.004543 0.002201 10 H 0.000148 0.005288 -0.036562 0.369219 -0.036686 0.006232 11 H 0.005446 -0.000116 0.003026 -0.042708 0.367828 -0.047095 12 H -0.042708 0.003026 -0.000116 0.005446 -0.047095 0.367828 13 C 0.343219 -0.033795 -0.016249 -0.048107 -0.028431 -0.026687 14 C -0.048107 -0.016249 -0.033795 0.343219 -0.026687 -0.028431 15 H -0.064674 0.000160 0.000491 0.002838 0.000872 0.005960 16 H 0.002838 0.000491 0.000160 -0.064674 0.005960 0.000872 17 H -0.036319 0.360620 -0.032473 0.001133 0.000968 0.005205 18 H 0.001133 -0.032473 0.360620 -0.036319 0.005205 0.000968 19 C 0.000408 -0.000047 -0.000047 0.000408 0.001171 0.001171 20 O -0.049862 0.002811 0.000215 0.000024 -0.000935 0.005344 21 O 0.000024 0.000215 0.002811 -0.049862 0.005344 -0.000935 22 H -0.000444 0.000014 0.000014 -0.000444 0.000368 0.000368 23 H 0.002649 -0.000086 -0.000086 0.002649 0.001422 0.001422 7 8 9 10 11 12 1 C 0.369219 -0.025572 0.001518 0.000148 0.005446 -0.042708 2 C -0.036562 0.367222 -0.030269 0.005288 -0.000116 0.003026 3 C 0.005288 -0.030269 0.367222 -0.036562 0.003026 -0.000116 4 C 0.000148 0.001518 -0.025572 0.369219 -0.042708 0.005446 5 C 0.006232 0.002201 -0.004543 -0.036686 0.367828 -0.047095 6 C -0.036686 -0.004543 0.002201 0.006232 -0.047095 0.367828 7 H 0.606830 -0.002562 -0.000133 0.000001 -0.000137 -0.005661 8 H -0.002562 0.583397 -0.009863 -0.000133 -0.000009 0.000506 9 H -0.000133 -0.009863 0.583397 -0.002562 0.000506 -0.000009 10 H 0.000001 -0.000133 -0.002562 0.606830 -0.005661 -0.000137 11 H -0.000137 -0.000009 0.000506 -0.005661 0.592201 -0.006758 12 H -0.005661 0.000506 -0.000009 -0.000137 -0.006758 0.592201 13 C -0.037270 0.003783 0.000220 0.005480 0.000063 0.002309 14 C 0.005480 0.000220 0.003783 -0.037270 0.002309 0.000063 15 H -0.003932 -0.000230 0.000020 -0.000193 0.000019 -0.000173 16 H -0.000193 0.000020 -0.000230 -0.003932 -0.000173 0.000019 17 H -0.001858 -0.036783 0.004279 -0.000157 0.000018 -0.000170 18 H -0.000157 0.004279 -0.036783 -0.001858 -0.000170 0.000018 19 C -0.000365 0.000002 0.000002 -0.000365 -0.000082 -0.000082 20 O 0.000432 -0.000061 0.000001 -0.000065 -0.000027 0.000132 21 O -0.000065 0.000001 -0.000061 0.000432 0.000132 -0.000027 22 H -0.000004 0.000000 0.000000 -0.000004 -0.000003 -0.000003 23 H 0.000090 0.000001 0.000001 0.000090 0.000313 0.000313 13 14 15 16 17 18 1 C 0.343219 -0.048107 -0.064674 0.002838 -0.036319 0.001133 2 C -0.033795 -0.016249 0.000160 0.000491 0.360620 -0.032473 3 C -0.016249 -0.033795 0.000491 0.000160 -0.032473 0.360620 4 C -0.048107 0.343219 0.002838 -0.064674 0.001133 -0.036319 5 C -0.028431 -0.026687 0.000872 0.005960 0.000968 0.005205 6 C -0.026687 -0.028431 0.005960 0.000872 0.005205 0.000968 7 H -0.037270 0.005480 -0.003932 -0.000193 -0.001858 -0.000157 8 H 0.003783 0.000220 -0.000230 0.000020 -0.036783 0.004279 9 H 0.000220 0.003783 0.000020 -0.000230 0.004279 -0.036783 10 H 0.005480 -0.037270 -0.000193 -0.003932 -0.000157 -0.001858 11 H 0.000063 0.002309 0.000019 -0.000173 0.000018 -0.000170 12 H 0.002309 0.000063 -0.000173 0.000019 -0.000170 0.000018 13 C 4.892630 0.331143 0.365725 -0.034798 -0.005205 0.001435 14 C 0.331143 4.892629 -0.034798 0.365725 0.001435 -0.005205 15 H 0.365725 -0.034798 0.627300 -0.005568 0.006535 -0.000441 16 H -0.034798 0.365725 -0.005568 0.627300 -0.000441 0.006535 17 H -0.005205 0.001435 0.006535 -0.000441 0.605967 -0.008683 18 H 0.001435 -0.005205 -0.000441 0.006535 -0.008683 0.605968 19 C -0.059601 -0.059601 0.006309 0.006309 -0.000008 -0.000008 20 O 0.246286 -0.036360 -0.041649 0.002296 0.000069 0.000001 21 O -0.036360 0.246286 0.002296 -0.041649 0.000001 0.000069 22 H 0.003252 0.003252 0.000260 0.000260 0.000000 0.000000 23 H 0.001235 0.001235 -0.000527 -0.000527 -0.000003 -0.000003 19 20 21 22 23 1 C 0.000408 -0.049862 0.000024 -0.000444 0.002649 2 C -0.000047 0.002811 0.000215 0.000014 -0.000086 3 C -0.000047 0.000215 0.002811 0.000014 -0.000086 4 C 0.000408 0.000024 -0.049862 -0.000444 0.002649 5 C 0.001171 -0.000935 0.005344 0.000368 0.001422 6 C 0.001171 0.005344 -0.000935 0.000368 0.001422 7 H -0.000365 0.000432 -0.000065 -0.000004 0.000090 8 H 0.000002 -0.000061 0.000001 0.000000 0.000001 9 H 0.000002 0.000001 -0.000061 0.000000 0.000001 10 H -0.000365 -0.000065 0.000432 -0.000004 0.000090 11 H -0.000082 -0.000027 0.000132 -0.000003 0.000313 12 H -0.000082 0.000132 -0.000027 -0.000003 0.000313 13 C -0.059601 0.246286 -0.036360 0.003252 0.001235 14 C -0.059601 -0.036360 0.246286 0.003252 0.001235 15 H 0.006309 -0.041649 0.002296 0.000260 -0.000527 16 H 0.006309 0.002296 -0.041649 0.000260 -0.000527 17 H -0.000008 0.000069 0.000001 0.000000 -0.000003 18 H -0.000008 0.000001 0.000069 0.000000 -0.000003 19 C 4.639604 0.264798 0.264797 0.364983 0.358832 20 O 0.264798 8.247638 -0.048661 -0.034085 -0.049626 21 O 0.264797 -0.048661 8.247639 -0.034085 -0.049626 22 H 0.364983 -0.034085 -0.034085 0.627352 -0.069858 23 H 0.358832 -0.049626 -0.049626 -0.069858 0.673620 Mulliken charges: 1 1 C -0.147983 2 C -0.276459 3 C -0.276459 4 C -0.147983 5 C -0.113998 6 C -0.113998 7 H 0.131865 8 H 0.146875 9 H 0.146875 10 H 0.131865 11 H 0.131078 12 H 0.131078 13 C 0.129724 14 C 0.129724 15 H 0.133402 16 H 0.133402 17 H 0.135870 18 H 0.135870 19 C 0.211413 20 O -0.508716 21 O -0.508716 22 H 0.138806 23 H 0.126466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 2 C 0.006286 3 C 0.006286 4 C -0.016118 5 C 0.017080 6 C 0.017080 13 C 0.263126 14 C 0.263126 19 C 0.476685 20 O -0.508716 21 O -0.508716 APT charges: 1 1 C 0.049085 2 C 0.091033 3 C 0.091033 4 C 0.049085 5 C -0.035101 6 C -0.035101 7 H -0.043183 8 H -0.040329 9 H -0.040329 10 H -0.043183 11 H 0.011830 12 H 0.011830 13 C 0.434933 14 C 0.434934 15 H -0.070861 16 H -0.070861 17 H -0.042335 18 H -0.042335 19 C 0.839483 20 O -0.688288 21 O -0.688287 22 H -0.079991 23 H -0.093062 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005902 2 C 0.008369 3 C 0.008369 4 C 0.005902 5 C -0.023270 6 C -0.023271 13 C 0.364072 14 C 0.364072 19 C 0.666430 20 O -0.688288 21 O -0.688287 Electronic spatial extent (au): = 1343.1034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2842 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7023 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= 0.0000 XXXZ= -5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8156 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749066782502D+02 E-N=-2.515053886136D+03 KE= 4.960199765853D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734628 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455073 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552674 32 O -0.380534 1.272571 33 O -0.377141 1.418578 34 O -0.348714 1.567188 35 O -0.344940 1.574100 36 O -0.325571 2.237086 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612204 40 O -0.257652 2.138169 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288847 45 V 0.116761 0.925706 46 V 0.126804 1.647526 47 V 0.139418 1.036994 48 V 0.145294 1.227534 49 V 0.145501 1.326056 50 V 0.161939 1.279272 51 V 0.163583 1.437118 52 V 0.165199 1.462194 53 V 0.184129 1.231464 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720928 57 V 0.211610 1.642419 58 V 0.224739 1.678891 59 V 0.228396 1.345006 60 V 0.238405 2.262707 61 V 0.239834 1.342936 62 V 0.256816 1.671846 63 V 0.284357 1.908814 64 V 0.316901 2.134026 65 V 0.344926 1.940993 66 V 0.412314 2.084122 67 V 0.414580 2.306856 68 V 0.482693 1.591793 69 V 0.507010 2.120539 70 V 0.527164 1.955137 71 V 0.535601 1.884548 72 V 0.540798 2.627002 73 V 0.559944 2.117039 74 V 0.564685 2.336906 75 V 0.581442 1.864691 76 V 0.596313 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488707 79 V 0.637086 2.072865 80 V 0.639006 2.727389 81 V 0.655241 2.555913 82 V 0.686248 2.595891 83 V 0.686549 2.258097 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483149 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706110 93 V 0.854249 2.520570 94 V 0.856024 2.398305 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396609 98 V 0.889500 2.818866 99 V 0.899358 2.612436 100 V 0.919023 2.545507 101 V 0.931548 2.697232 102 V 0.948392 2.792775 103 V 0.962358 2.762708 104 V 0.964050 2.503741 105 V 0.977223 2.597606 106 V 1.008643 2.595915 107 V 1.070069 2.655761 108 V 1.107316 2.604106 109 V 1.108403 2.749578 110 V 1.147202 2.600381 111 V 1.178598 2.470603 112 V 1.195583 2.769834 113 V 1.215934 2.252885 114 V 1.272005 2.385673 115 V 1.284792 2.421369 116 V 1.300879 2.671126 117 V 1.385274 2.960369 118 V 1.393039 2.854087 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836014 123 V 1.618787 2.806167 124 V 1.636166 2.820496 125 V 1.681342 2.894474 126 V 1.707063 3.007275 127 V 1.707863 2.953001 128 V 1.712531 3.023379 129 V 1.746573 3.099278 130 V 1.749884 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834618 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147534 136 V 1.878027 3.566522 137 V 1.928308 3.416689 138 V 1.957435 3.268097 139 V 1.959291 3.421991 140 V 1.999321 3.447028 141 V 2.013071 3.952876 142 V 2.026601 3.614266 143 V 2.043208 3.410279 144 V 2.045764 3.629241 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626204 149 V 2.218586 3.817087 150 V 2.222345 3.630896 151 V 2.245368 3.718383 152 V 2.250940 3.954297 153 V 2.282065 3.635578 154 V 2.285167 3.656072 155 V 2.310645 3.676159 156 V 2.364173 3.797312 157 V 2.417372 3.754904 158 V 2.420579 3.906937 159 V 2.446787 3.920772 160 V 2.454274 3.866000 161 V 2.483785 3.936189 162 V 2.494379 3.967508 163 V 2.546862 4.033789 164 V 2.589886 4.107258 165 V 2.630360 4.334967 166 V 2.667283 4.166696 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205267 171 V 2.743156 4.380075 172 V 2.819706 4.336331 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567137 176 V 2.937284 4.677535 177 V 2.970389 4.504519 178 V 3.145814 5.105369 179 V 4.028667 10.807891 180 V 4.182259 10.211087 181 V 4.204136 10.679780 182 V 4.275298 10.184720 183 V 4.293749 10.399079 184 V 4.418464 10.691721 185 V 4.422060 10.511259 186 V 4.564749 10.565206 187 V 4.570098 10.684283 188 V 4.723816 11.154863 189 V 4.981175 11.893041 Total kinetic energy from orbitals= 4.960199765853D+02 Exact polarizability: 91.661 0.000 87.263 -4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 -5.895 0.000 125.786 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 --- -5.8838 0.0005 0.0008 0.0009 8.7538 9.7015 Low frequencies --- 82.0106 179.8720 221.6564 Diagonal vibrational polarizability: 11.8385669 3.6653077 7.4609599 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 -- 82.0104 179.8674 221.6560 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1521 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.07 -0.03 0.00 -0.02 0.00 -0.01 -0.04 2 6 0.00 -0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 3 6 0.00 -0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 4 6 0.06 0.03 -0.07 -0.03 0.00 -0.02 0.00 -0.01 0.04 5 6 0.06 0.12 -0.03 -0.07 0.00 -0.02 0.03 -0.07 0.02 6 6 -0.06 0.12 0.03 -0.07 0.00 -0.02 -0.03 -0.07 -0.02 7 1 -0.12 0.04 0.13 -0.03 0.00 -0.02 -0.01 -0.01 -0.08 8 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 0.19 0.42 9 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 0.19 -0.42 10 1 0.12 0.04 -0.13 -0.03 0.00 -0.02 0.01 -0.01 0.08 11 1 0.10 0.17 -0.07 -0.10 0.00 -0.02 0.04 -0.09 0.04 12 1 -0.10 0.17 0.07 -0.10 0.00 -0.02 -0.04 -0.09 -0.04 13 6 0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 -0.02 14 6 -0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 0.02 15 1 0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 0.06 -0.03 16 1 -0.18 0.10 0.05 0.00 0.02 -0.04 0.03 0.06 0.03 17 1 0.10 -0.22 0.17 0.06 0.00 0.05 0.38 -0.17 0.22 18 1 -0.10 -0.22 -0.17 0.06 0.00 0.05 -0.38 -0.17 -0.22 19 6 0.00 -0.15 0.00 0.19 0.00 0.21 0.00 0.03 0.00 20 8 -0.04 -0.03 -0.28 -0.02 0.02 -0.07 0.03 0.02 0.05 21 8 0.04 -0.03 0.28 -0.02 -0.02 -0.07 -0.03 0.02 -0.05 22 1 0.00 -0.06 0.00 0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0787 340.8102 349.4033 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9133 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 2 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 3 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 4 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 5 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 6 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 7 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 8 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 9 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 10 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 11 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 12 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 13 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 14 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 15 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 16 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 17 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 18 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 19 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 20 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 21 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 22 1 -0.04 0.00 0.18 0.00 0.32 0.00 -0.08 0.00 0.02 23 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.3578 482.8102 568.3998 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 2 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 3 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 4 6 0.13 0.05 0.05 0.15 -0.02 0.01 0.03 0.05 0.16 5 6 0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 6 6 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 7 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 8 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 9 1 0.15 0.06 -0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 10 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 11 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 12 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 13 6 -0.08 -0.07 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 14 6 0.08 -0.07 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 15 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 16 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 17 1 -0.05 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 18 1 0.05 0.12 -0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 19 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 20 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 21 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 22 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3394 652.8398 733.9139 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 2 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 3 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 4 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 5 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 6 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 7 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.01 -0.03 0.01 8 1 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.09 -0.06 -0.11 9 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.09 0.06 -0.11 10 1 -0.06 -0.30 -0.04 -0.13 -0.06 -0.16 -0.01 0.03 0.01 11 1 0.23 0.22 0.10 0.38 0.09 0.10 0.66 -0.03 0.05 12 1 0.23 -0.22 0.10 -0.38 0.09 -0.10 0.66 0.03 0.05 13 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 14 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 15 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.02 0.05 0.03 16 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.02 -0.05 0.03 17 1 -0.04 -0.03 -0.05 0.12 0.02 -0.12 -0.03 0.01 -0.05 18 1 -0.04 0.03 -0.05 -0.12 0.02 0.12 -0.03 -0.01 -0.05 19 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 20 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 21 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 13 14 15 A A A Frequencies -- 744.3303 791.6757 812.5853 Red. masses -- 7.1267 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8489 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.02 0.05 -0.10 0.05 0.06 0.04 0.03 2 6 -0.06 0.00 0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 3 6 -0.06 0.00 0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 4 6 -0.02 -0.05 -0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 5 6 0.08 0.00 -0.01 0.02 0.00 0.01 0.05 -0.04 -0.08 6 6 0.08 0.00 -0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 7 1 -0.13 0.05 -0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 8 1 -0.08 0.02 0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 9 1 -0.08 -0.02 0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 10 1 -0.13 -0.05 -0.08 0.09 0.10 0.11 0.20 0.05 0.10 11 1 -0.36 0.03 -0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 12 1 -0.36 -0.03 -0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 13 6 0.08 0.14 -0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 14 6 0.08 -0.14 -0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 15 1 0.00 0.01 0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 16 1 0.00 -0.01 0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 17 1 -0.01 -0.01 0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 18 1 -0.01 0.01 0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 19 6 -0.15 0.00 0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 20 8 0.05 0.40 -0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 21 8 0.05 -0.40 -0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 22 1 -0.12 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.40 0.00 0.18 -0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7069 859.3934 865.8219 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.02 0.06 0.15 -0.01 0.11 0.03 0.00 2 6 -0.02 0.09 0.11 -0.03 -0.05 0.01 -0.10 0.13 0.00 3 6 -0.02 -0.09 0.11 0.03 -0.05 -0.01 -0.10 -0.13 0.00 4 6 0.03 -0.12 -0.02 -0.06 0.15 0.01 0.11 -0.03 0.00 5 6 0.00 -0.01 -0.10 0.02 -0.04 0.13 -0.04 0.00 0.00 6 6 0.00 0.01 -0.10 -0.02 -0.04 -0.13 -0.04 0.00 0.00 7 1 0.08 0.12 -0.11 0.06 0.15 0.00 0.45 0.03 0.01 8 1 0.04 -0.24 -0.23 -0.09 -0.12 0.06 -0.11 0.34 0.17 9 1 0.04 0.24 -0.23 0.09 -0.12 -0.06 -0.11 -0.34 0.17 10 1 0.08 -0.12 -0.11 -0.06 0.15 0.00 0.45 -0.03 0.01 11 1 0.04 0.02 -0.12 0.12 -0.30 0.32 0.19 0.03 -0.01 12 1 0.04 -0.02 -0.12 -0.12 -0.30 -0.32 0.19 -0.03 -0.01 13 6 0.00 0.06 0.07 0.06 -0.01 0.16 0.02 -0.08 -0.03 14 6 0.00 -0.06 0.07 -0.06 -0.01 -0.16 0.02 0.08 -0.03 15 1 0.05 0.13 0.05 0.15 -0.23 0.26 -0.02 -0.17 0.00 16 1 0.05 -0.13 0.05 -0.15 -0.23 -0.26 -0.02 0.17 0.00 17 1 -0.37 0.35 -0.02 -0.08 -0.14 0.05 0.08 -0.06 0.09 18 1 -0.37 -0.35 -0.02 0.08 -0.14 -0.05 0.08 0.06 0.09 19 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.02 20 8 0.00 -0.03 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.00 21 8 0.00 0.03 -0.01 0.02 0.01 0.02 -0.02 -0.02 0.00 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 23 1 0.05 0.00 -0.01 0.00 0.01 0.00 -0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2202 959.8047 971.3698 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2334 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 2 6 -0.04 -0.02 0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 3 6 0.04 -0.02 -0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 4 6 -0.10 0.06 -0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 5 6 0.01 -0.02 0.01 -0.01 0.04 0.15 -0.11 0.00 -0.03 6 6 -0.01 -0.02 -0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 7 1 0.26 0.06 0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 8 1 0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 9 1 -0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 10 1 -0.26 0.06 -0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 11 1 -0.08 -0.08 0.05 0.00 0.04 0.17 0.69 0.04 0.00 12 1 0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 13 6 0.00 0.00 -0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 14 6 0.00 0.00 0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 15 1 0.00 0.17 -0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 16 1 0.00 0.17 0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 17 1 -0.42 -0.12 0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 18 1 0.42 -0.12 -0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 19 6 0.00 0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 20 8 -0.02 -0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 21 8 0.02 -0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 22 1 0.00 0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5420 999.6206 1003.2437 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1192 9.9723 3.6462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.02 0.07 -0.01 -0.02 -0.09 -0.08 0.08 2 6 0.00 -0.01 -0.08 -0.07 -0.07 0.02 0.04 0.05 0.05 3 6 0.00 -0.01 0.08 -0.07 0.07 0.02 -0.04 0.05 -0.05 4 6 0.05 0.05 0.02 0.07 0.01 -0.02 0.09 -0.08 -0.08 5 6 0.02 -0.02 -0.06 -0.01 0.01 0.02 -0.06 0.01 0.13 6 6 -0.02 -0.02 0.06 -0.01 -0.01 0.02 0.06 0.01 -0.13 7 1 -0.17 0.05 -0.12 -0.17 0.00 -0.14 -0.32 -0.07 0.27 8 1 -0.14 -0.01 0.14 0.01 0.11 0.01 0.22 0.14 -0.17 9 1 0.14 -0.01 -0.14 0.01 -0.11 0.01 -0.22 0.14 0.17 10 1 0.17 0.05 0.12 -0.17 0.00 -0.14 0.32 -0.07 -0.27 11 1 -0.08 0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 0.26 12 1 0.08 0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 -0.26 13 6 0.11 -0.05 0.00 0.22 0.13 -0.11 0.02 0.02 0.01 14 6 -0.11 -0.05 0.00 0.22 -0.13 -0.11 -0.02 0.02 -0.01 15 1 0.39 -0.01 0.00 0.27 0.19 -0.13 0.13 0.05 0.01 16 1 -0.39 -0.01 0.00 0.27 -0.19 -0.13 -0.13 0.05 -0.01 17 1 0.25 0.02 -0.08 -0.07 -0.16 0.05 -0.12 0.14 0.01 18 1 -0.25 0.02 0.08 -0.07 0.16 0.05 0.12 0.14 -0.01 19 6 0.00 0.29 0.00 -0.26 0.00 0.20 0.00 0.07 0.00 20 8 0.05 -0.11 -0.04 -0.05 -0.15 -0.01 0.02 -0.04 -0.01 21 8 -0.05 -0.11 0.04 -0.05 0.15 -0.01 -0.02 -0.04 0.01 22 1 0.00 0.37 0.00 -0.28 0.00 0.25 0.00 0.11 0.00 23 1 0.00 0.16 0.00 -0.18 0.00 0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6204 1055.8820 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7102 7.1450 8.9830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.05 0.16 0.00 0.02 -0.04 -0.05 0.12 2 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.04 0.15 -0.03 3 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.04 -0.15 -0.03 4 6 0.10 0.21 -0.05 0.16 0.00 0.02 -0.04 0.05 0.12 5 6 -0.03 -0.09 -0.08 -0.03 0.00 -0.01 0.01 -0.01 -0.05 6 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 0.01 0.01 -0.05 7 1 -0.26 0.22 0.16 0.14 0.00 0.06 -0.15 -0.04 0.12 8 1 0.25 0.01 -0.15 0.06 0.07 0.01 0.21 0.45 -0.08 9 1 -0.25 0.01 0.15 0.06 -0.07 0.01 0.21 -0.45 -0.08 10 1 0.26 0.22 -0.16 0.14 0.00 0.06 -0.15 0.04 0.12 11 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 -0.04 -0.26 0.10 12 1 -0.04 -0.18 0.01 0.13 0.02 0.02 -0.04 0.26 0.10 13 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.06 0.11 -0.05 14 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.06 -0.11 -0.05 15 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.01 0.22 -0.09 16 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.01 -0.22 -0.09 17 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 0.06 0.05 0.02 18 1 0.05 0.02 0.04 -0.17 0.37 0.12 0.06 -0.05 0.02 19 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 20 8 0.04 0.04 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 21 8 -0.04 0.04 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.7002 1114.8397 1140.4483 Red. masses -- 6.9741 1.7387 2.7903 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0130 0.1833 165.7577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 -0.03 -0.01 -0.11 -0.03 0.00 0.00 2 6 -0.01 0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 3 6 0.01 0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 4 6 0.06 0.02 -0.01 0.03 -0.01 0.11 -0.03 0.00 0.00 5 6 -0.03 0.00 -0.03 -0.01 0.03 -0.01 0.01 0.00 0.00 6 6 0.03 0.00 0.03 0.01 0.03 0.01 0.01 0.00 0.00 7 1 -0.25 0.02 -0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 8 1 -0.04 -0.04 0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 9 1 0.04 -0.04 -0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 10 1 0.25 0.02 0.03 0.17 -0.02 0.44 0.23 0.00 0.19 11 1 0.02 -0.07 0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 12 1 -0.02 -0.07 -0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 13 6 0.37 -0.03 -0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 14 6 -0.37 -0.03 0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 15 1 0.23 -0.23 -0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 16 1 -0.23 -0.23 0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 17 1 0.00 0.05 -0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 18 1 0.00 0.05 0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 19 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 20 8 -0.18 0.08 0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 21 8 0.18 0.08 -0.11 0.00 0.00 0.02 0.11 0.05 -0.11 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 31 32 33 A A A Frequencies -- 1152.8561 1175.9762 1195.8855 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4116 112.9468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 2 6 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 3 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 4 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 5 6 0.00 0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 6 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 -0.07 -0.01 0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 8 1 0.06 0.09 -0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 9 1 0.06 -0.09 -0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 10 1 -0.07 0.01 0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 11 1 0.02 0.49 -0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 12 1 0.02 -0.49 -0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 13 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 14 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 15 1 -0.05 0.15 -0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 16 1 -0.05 -0.15 -0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 17 1 0.07 0.13 -0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 18 1 0.07 -0.13 -0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 19 6 0.00 0.00 -0.02 0.12 0.00 0.06 0.13 0.00 0.00 20 8 -0.01 0.01 0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 21 8 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 22 1 -0.02 0.00 0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 23 1 0.05 0.00 -0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2294 1223.0190 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 2 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 3 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 4 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 5 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.21 0.04 0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 8 1 -0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 9 1 -0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 10 1 -0.21 -0.04 0.30 0.01 0.00 0.04 0.42 0.00 0.14 11 1 0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 12 1 0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 13 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 14 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 15 1 -0.02 -0.02 0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 16 1 -0.02 0.02 0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 17 1 0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 18 1 0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 19 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 20 8 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 21 8 -0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 22 1 0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 -0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1271.8315 1284.1747 1326.5215 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 2 6 -0.01 0.01 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 3 6 -0.01 -0.01 -0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 4 6 0.03 0.05 0.10 -0.09 0.01 0.02 0.00 0.01 0.04 5 6 -0.01 0.04 -0.02 0.01 -0.01 -0.02 0.00 0.00 -0.02 6 6 -0.01 -0.04 -0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 7 1 0.14 -0.06 -0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 8 1 -0.27 -0.32 0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 9 1 -0.27 0.32 0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 10 1 0.14 0.06 -0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 11 1 0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 12 1 0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 13 6 -0.04 0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 14 6 -0.04 -0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 15 1 0.19 -0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 16 1 0.19 0.24 0.13 0.11 -0.03 0.00 0.01 0.56 0.20 17 1 0.15 0.10 -0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 18 1 0.15 -0.10 -0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 19 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 21 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 22 1 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2452 1357.9292 1359.2495 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.04 -0.01 0.10 2 6 0.06 0.07 -0.03 -0.02 -0.07 0.01 0.04 0.04 -0.02 3 6 -0.06 0.07 0.03 -0.02 0.07 0.01 -0.04 0.04 0.02 4 6 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.04 -0.01 -0.10 5 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 0.03 0.02 6 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.03 -0.02 7 1 -0.09 0.00 0.26 0.22 0.01 -0.13 -0.19 -0.03 -0.42 8 1 -0.20 -0.31 0.11 0.19 0.20 -0.12 -0.20 -0.33 0.11 9 1 0.20 -0.31 -0.11 0.19 -0.20 -0.12 0.20 -0.33 -0.11 10 1 0.09 0.00 -0.26 0.22 -0.01 -0.13 0.19 -0.03 0.42 11 1 0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 -0.09 0.10 12 1 -0.01 0.26 0.17 0.00 0.00 -0.01 0.00 -0.09 -0.10 13 6 0.01 0.03 -0.01 -0.04 -0.03 -0.01 -0.05 -0.02 -0.03 14 6 -0.01 0.03 0.01 -0.04 0.03 -0.01 0.05 -0.02 0.03 15 1 -0.10 -0.16 0.06 0.52 0.11 -0.03 0.24 0.09 -0.05 16 1 0.10 -0.16 -0.06 0.52 -0.11 -0.03 -0.24 0.09 0.05 17 1 -0.20 -0.27 0.09 0.15 0.16 -0.07 0.01 0.00 0.00 18 1 0.20 -0.27 -0.09 0.15 -0.16 -0.07 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.01 0.02 21 8 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 22 1 0.00 0.06 0.00 0.02 0.00 -0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.1233 1377.1697 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 2 6 -0.02 -0.02 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.01 3 6 0.02 -0.02 -0.01 -0.01 0.05 0.01 -0.02 0.05 -0.01 4 6 -0.01 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 5 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 6 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 7 1 0.01 0.02 0.13 0.41 0.00 0.13 -0.01 0.03 -0.41 8 1 0.07 0.11 -0.05 0.17 0.18 -0.09 0.03 0.07 0.01 9 1 -0.07 0.11 0.05 0.17 -0.18 -0.09 0.03 -0.07 0.01 10 1 -0.01 0.02 -0.13 0.41 0.00 0.13 -0.01 -0.03 -0.41 11 1 0.02 0.31 -0.19 -0.01 -0.02 0.01 0.00 0.02 -0.04 12 1 -0.02 0.31 0.19 -0.01 0.02 0.01 0.00 -0.02 -0.04 13 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 14 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 15 1 0.53 0.02 0.02 -0.31 -0.29 0.16 -0.42 0.18 -0.13 16 1 -0.53 0.02 -0.02 -0.31 0.29 0.16 -0.42 -0.18 -0.13 17 1 0.04 0.05 -0.01 0.08 0.10 -0.05 0.16 0.20 -0.09 18 1 -0.04 0.05 0.01 0.08 -0.10 -0.05 0.16 -0.20 -0.09 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 21 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 22 1 0.00 -0.20 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9339 1457.1116 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.09 0.01 0.00 -0.01 -0.01 0.01 0.01 2 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 0.02 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 -0.02 4 6 0.01 0.04 -0.09 -0.01 0.00 0.01 0.01 0.01 -0.01 5 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 0.01 0.01 -0.01 8 1 0.01 0.07 0.04 0.02 0.00 -0.03 0.13 -0.24 -0.41 9 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 -0.13 -0.24 0.41 10 1 0.00 0.04 0.23 0.04 0.00 0.01 -0.01 0.01 0.01 11 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 12 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 13 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 14 6 -0.04 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.00 0.00 15 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 -0.04 0.01 -0.01 16 1 0.35 0.18 0.10 -0.21 0.08 0.01 0.04 0.01 0.01 17 1 0.08 0.19 -0.07 0.01 -0.02 0.01 0.42 -0.24 0.13 18 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 -0.42 -0.24 -0.13 19 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 20 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 21 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8575 1580.6852 1693.7264 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5875 1.2299 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 0.06 0.00 2 6 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 7 1 0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 0.07 0.28 8 1 -0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 -0.06 9 1 -0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 -0.06 10 1 0.02 0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 0.28 11 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 0.41 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 15 1 0.03 -0.01 0.00 0.02 -0.01 0.01 -0.05 0.02 -0.01 16 1 0.03 0.01 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.01 17 1 -0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 0.01 18 1 -0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 0.01 19 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 0.69 -0.01 0.00 0.05 23 1 0.01 0.00 0.00 -0.70 0.00 0.05 -0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0868 3042.4297 3046.0030 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7842 1.1441 32.8109 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 0.01 0.00 2 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.01 -0.02 -0.03 3 6 0.00 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.02 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 8 1 0.00 0.00 0.00 -0.13 0.06 -0.10 -0.14 0.06 -0.10 9 1 0.00 0.00 0.00 0.13 0.06 0.10 0.14 0.06 0.10 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 14 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 15 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 -0.03 0.19 0.47 16 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 0.03 0.19 -0.47 17 1 0.00 0.00 0.00 -0.02 0.17 0.46 -0.02 0.15 0.42 18 1 0.00 0.00 0.00 0.02 0.17 -0.46 0.02 0.15 -0.42 19 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9052 3061.7882 3075.8363 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0182 102.5464 88.4837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.03 -0.01 0.02 0.02 0.00 0.00 0.00 3 6 -0.02 -0.02 0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 8 1 0.18 -0.07 0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 9 1 0.18 0.07 0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 10 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 -0.03 0.00 0.02 0.04 0.00 0.00 -0.01 14 6 0.00 0.01 -0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 15 1 -0.03 0.16 0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 16 1 -0.03 -0.16 0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 17 1 0.02 -0.18 -0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 18 1 0.02 0.18 -0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 19 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 0.00 -0.02 0.16 0.00 0.04 0.89 0.00 0.25 23 1 0.00 0.00 -0.05 0.01 0.00 0.10 0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4879 3098.4030 3099.9983 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4502 68.3975 10.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 3 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 4 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 8 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 9 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 10 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 11 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 12 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 16 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 17 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 18 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2461 3185.5559 3207.7020 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5177 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 6 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 7 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 8 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 11 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 12 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.10 0.26 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379131552.735401703.80587 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.54 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150368D-76 -76.822844 -176.891135 Total V=0 0.147906D+16 15.169986 34.930184 Vib (Bot) 0.372522D-90 -90.428848 -208.220117 Vib (Bot) 1 0.251040D+01 0.399742 0.920441 Vib (Bot) 2 0.111671D+01 0.047941 0.110388 Vib (Bot) 3 0.891769D+00 -0.049747 -0.114548 Vib (Bot) 4 0.885548D+00 -0.052788 -0.121548 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366423D+02 1.563983 3.601203 Vib (V=0) 1 0.305971D+01 0.485680 1.118319 Vib (V=0) 2 0.172354D+01 0.236421 0.544379 Vib (V=0) 3 0.152238D+01 0.182522 0.420272 Vib (V=0) 4 0.151695D+01 0.180972 0.416705 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738424 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002038 -0.000024158 -0.000058827 2 6 0.000011645 -0.000031897 0.000011232 3 6 0.000011706 0.000031884 0.000011160 4 6 -0.000002346 0.000024157 -0.000058944 5 6 -0.000001142 -0.000043831 0.000021311 6 6 -0.000001308 0.000043785 0.000021315 7 1 -0.000002354 0.000015248 0.000005327 8 1 -0.000009700 0.000003266 -0.000003646 9 1 -0.000009729 -0.000003263 -0.000003610 10 1 -0.000002361 -0.000015251 0.000005331 11 1 -0.000001162 0.000011007 0.000005474 12 1 -0.000001168 -0.000010987 0.000005469 13 6 0.000055377 0.000081957 -0.000014114 14 6 0.000056084 -0.000081931 -0.000014164 15 1 0.000008422 0.000006901 0.000005057 16 1 0.000008356 -0.000006897 0.000005081 17 1 -0.000003104 0.000002684 0.000004417 18 1 -0.000003069 -0.000002684 0.000004426 19 6 0.000004754 0.000000455 -0.000061430 20 8 -0.000045179 0.000011802 0.000043487 21 8 -0.000045578 -0.000012134 0.000043702 22 1 -0.000015869 -0.000000054 0.000024661 23 1 -0.000010236 -0.000000059 -0.000002716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081957 RMS 0.000026884 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066613 RMS 0.000011601 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 --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015141 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R6 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R7 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R8 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R9 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R10 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R11 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R12 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R13 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R14 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R15 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R16 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R17 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R18 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A2 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A3 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A4 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A5 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A6 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A7 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A8 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A9 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A10 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A11 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A12 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A13 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A14 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A15 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A16 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A17 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A18 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A19 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A20 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A21 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A22 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A23 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A24 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A25 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A26 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A27 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A28 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A29 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A30 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A31 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A32 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A36 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A44 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A45 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D2 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D3 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D4 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D5 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D6 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D7 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D8 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D9 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D10 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D11 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D12 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D13 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D14 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D15 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D16 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D17 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D18 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D19 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D20 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D21 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D22 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D23 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D24 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D27 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D28 -2.10439 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.06904 0.00000 0.00000 0.00002 0.00002 2.06907 D31 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D32 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 0.95470 0.00001 0.00000 0.00007 0.00007 0.95477 D35 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D36 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D37 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D38 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D39 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D40 3.07827 0.00000 0.00000 0.00001 0.00001 3.07828 D41 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D42 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D43 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D44 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D45 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D46 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D47 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D48 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D49 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D50 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D51 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D52 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D53 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D54 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D55 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D56 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D57 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D60 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D64 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D65 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D68 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D69 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.86416 0.00001 0.00000 0.00047 0.00047 1.86462 D72 -0.22451 0.00000 0.00000 0.00040 0.00040 -0.22410 D73 -2.30601 0.00001 0.00000 0.00039 0.00039 -2.30562 D74 -1.86416 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D75 0.22451 0.00000 0.00000 -0.00040 -0.00040 0.22410 D76 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D77 0.37485 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D78 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43351 D79 -1.73776 0.00000 0.00000 -0.00063 -0.00063 -1.73839 D80 -0.37485 0.00001 0.00000 0.00068 0.00068 -0.37417 D81 -2.43388 -0.00001 0.00000 0.00037 0.00037 -2.43351 D82 1.73776 0.00000 0.00000 0.00062 0.00062 1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.100887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5573 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.556 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0974 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.511 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,14) 1.5493 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3387 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0866 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0866 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5538 -DE/DX = -0.0001 ! ! R18 R(13,15) 1.0971 -DE/DX = 0.0 ! ! R19 R(13,20) 1.425 -DE/DX = 0.0001 ! ! R20 R(14,16) 1.0971 -DE/DX = 0.0 ! ! R21 R(14,21) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,20) 1.4135 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.2597 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.069 -DE/DX = 0.0 ! ! A3 A(2,1,13) 106.0767 -DE/DX = 0.0 ! ! A4 A(6,1,7) 112.5825 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.8345 -DE/DX = 0.0 ! ! A6 A(7,1,13) 109.7826 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3728 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2238 -DE/DX = 0.0 ! ! A9 A(1,2,17) 109.5384 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.98 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.8463 -DE/DX = 0.0 ! ! A12 A(8,2,17) 106.8328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.3728 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.98 -DE/DX = 0.0 ! ! A15 A(2,3,18) 110.8463 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.2239 -DE/DX = 0.0 ! ! A17 A(4,3,18) 109.5384 -DE/DX = 0.0 ! ! A18 A(9,3,18) 106.8328 -DE/DX = 0.0 ! ! A19 A(3,4,5) 108.2598 -DE/DX = 0.0 ! ! A20 A(3,4,10) 111.069 -DE/DX = 0.0 ! ! A21 A(3,4,14) 106.0766 -DE/DX = 0.0 ! ! A22 A(5,4,10) 112.5825 -DE/DX = 0.0 ! ! A23 A(5,4,14) 108.8345 -DE/DX = 0.0 ! ! A24 A(10,4,14) 109.7826 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.4405 -DE/DX = 0.0 ! ! A26 A(4,5,11) 121.5123 -DE/DX = 0.0 ! ! A27 A(6,5,11) 124.0472 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.4405 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.5123 -DE/DX = 0.0 ! ! A30 A(5,6,12) 124.0472 -DE/DX = 0.0 ! ! A31 A(1,13,14) 109.5188 -DE/DX = 0.0 ! ! A32 A(1,13,15) 109.3556 -DE/DX = 0.0 ! ! A33 A(1,13,20) 113.7505 -DE/DX = 0.0 ! ! A34 A(14,13,15) 111.9965 -DE/DX = 0.0 ! ! A35 A(14,13,20) 104.9214 -DE/DX = 0.0 ! ! A36 A(15,13,20) 107.2744 -DE/DX = 0.0 ! ! A37 A(4,14,13) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,14,16) 109.3556 -DE/DX = 0.0 ! ! A39 A(4,14,21) 113.7505 -DE/DX = 0.0 ! ! A40 A(13,14,16) 111.9965 -DE/DX = 0.0 ! ! A41 A(13,14,21) 104.9215 -DE/DX = 0.0 ! ! A42 A(16,14,21) 107.2744 -DE/DX = 0.0 ! ! A43 A(20,19,21) 108.0349 -DE/DX = 0.0 ! ! A44 A(20,19,22) 108.8076 -DE/DX = 0.0 ! ! A45 A(20,19,23) 110.5276 -DE/DX = 0.0 ! ! A46 A(21,19,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(21,19,23) 110.5275 -DE/DX = 0.0 ! ! A48 A(22,19,23) 110.0783 -DE/DX = 0.0 ! ! A49 A(13,20,19) 108.7575 -DE/DX = 0.0 ! ! A50 A(14,21,19) 108.7575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.7007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 66.9376 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -176.3723 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -178.7879 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -57.1496 -DE/DX = 0.0 ! ! D6 D(7,1,2,17) 59.5405 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 61.9709 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) -176.3908 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) -59.7007 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 57.7489 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -122.2999 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -179.0751 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 0.8761 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) -57.1265 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) 122.8247 -DE/DX = 0.0 ! ! D16 D(2,1,13,14) -62.068 -DE/DX = 0.0 ! ! D17 D(2,1,13,15) 61.0058 -DE/DX = 0.0 ! ! D18 D(2,1,13,20) -179.0979 -DE/DX = 0.0 ! ! D19 D(6,1,13,14) 54.2164 -DE/DX = 0.0 ! ! D20 D(6,1,13,15) 177.2902 -DE/DX = 0.0 ! ! D21 D(6,1,13,20) -62.8135 -DE/DX = 0.0 ! ! D22 D(7,1,13,14) 177.8495 -DE/DX = 0.0 ! ! D23 D(7,1,13,15) -59.0766 -DE/DX = 0.0 ! ! D24 D(7,1,13,20) 60.8196 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) 120.5732 -DE/DX = 0.0 ! ! D27 D(1,2,3,18) -120.8795 -DE/DX = 0.0 ! ! D28 D(8,2,3,4) -120.5729 -DE/DX = 0.0 ! ! D29 D(8,2,3,9) 0.0002 -DE/DX = 0.0 ! ! D30 D(8,2,3,18) 118.5474 -DE/DX = 0.0 ! ! D31 D(17,2,3,4) 120.8798 -DE/DX = 0.0 ! ! D32 D(17,2,3,9) -118.5471 -DE/DX = 0.0 ! ! D33 D(17,2,3,18) 0.0002 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 54.7006 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) 178.7878 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) -61.971 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -66.9378 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 57.1495 -DE/DX = 0.0 ! ! D39 D(9,3,4,14) 176.3906 -DE/DX = 0.0 ! ! D40 D(18,3,4,5) 176.3721 -DE/DX = 0.0 ! ! D41 D(18,3,4,10) -59.5407 -DE/DX = 0.0 ! ! D42 D(18,3,4,14) 59.7005 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -57.7489 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) 122.2999 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 179.0752 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.8761 -DE/DX = 0.0 ! ! D47 D(14,4,5,6) 57.1265 -DE/DX = 0.0 ! ! D48 D(14,4,5,11) -122.8247 -DE/DX = 0.0 ! ! D49 D(3,4,14,13) 62.068 -DE/DX = 0.0 ! ! D50 D(3,4,14,16) -61.0057 -DE/DX = 0.0 ! ! D51 D(3,4,14,21) 179.0979 -DE/DX = 0.0 ! ! D52 D(5,4,14,13) -54.2165 -DE/DX = 0.0 ! ! D53 D(5,4,14,16) -177.2902 -DE/DX = 0.0 ! ! D54 D(5,4,14,21) 62.8134 -DE/DX = 0.0 ! ! D55 D(10,4,14,13) -177.8496 -DE/DX = 0.0 ! ! D56 D(10,4,14,16) 59.0767 -DE/DX = 0.0 ! ! D57 D(10,4,14,21) -60.8197 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D59 D(4,5,6,12) -179.9498 -DE/DX = 0.0 ! ! D60 D(11,5,6,1) 179.9498 -DE/DX = 0.0 ! ! D61 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! ! D62 D(1,13,14,4) 0.0 -DE/DX = 0.0 ! ! D63 D(1,13,14,16) 121.4961 -DE/DX = 0.0 ! ! D64 D(1,13,14,21) -122.4584 -DE/DX = 0.0 ! ! D65 D(15,13,14,4) -121.4962 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) -0.0001 -DE/DX = 0.0 ! ! D67 D(15,13,14,21) 116.0454 -DE/DX = 0.0 ! ! D68 D(20,13,14,4) 122.4585 -DE/DX = 0.0 ! ! D69 D(20,13,14,16) -116.0455 -DE/DX = 0.0 ! ! D70 D(20,13,14,21) 0.0 -DE/DX = 0.0 ! ! D71 D(1,13,20,19) 106.8083 -DE/DX = 0.0 ! ! D72 D(14,13,20,19) -12.8632 -DE/DX = 0.0 ! ! D73 D(15,13,20,19) -132.1249 -DE/DX = 0.0 ! ! D74 D(4,14,21,19) -106.8083 -DE/DX = 0.0 ! ! D75 D(13,14,21,19) 12.8632 -DE/DX = 0.0 ! ! D76 D(16,14,21,19) 132.1249 -DE/DX = 0.0 ! ! D77 D(21,19,20,13) 21.4773 -DE/DX = 0.0 ! ! D78 D(22,19,20,13) 139.4508 -DE/DX = 0.0 ! ! D79 D(23,19,20,13) -99.5664 -DE/DX = 0.0 ! ! D80 D(20,19,21,14) -21.4773 -DE/DX = 0.0 ! ! D81 D(22,19,21,14) -139.4508 -DE/DX = 0.0 ! ! D82 D(23,19,21,14) 99.5664 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-146|Freq|RB3LYP|6-31G(d)|C9H12O2|HZ4315|21- Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.7331844533,-1.2945540149,0.11 55983893|C,2.0391858592,-0.7779508325,-0.5571335559|C,2.0391537507,0.7 780282295,-0.5571092946|C,0.7331324861,1.2945570215,0.1156408141|C,0.6 278622251,0.6693514786,1.4872171214|C,0.6278895275,-0.6693974482,1.487 1952246|H,0.7142404124,-2.3878030556,0.1496412641|H,2.9039175986,-1.16 96886376,-0.0131518915|H,2.903871012,1.1697848123,-0.0131181227|H,0.71 41446376,2.387804197,0.1497192553|H,0.5581539964,1.2777240469,2.384898 1664|H,0.5582059841,-1.2778023887,2.3848562774|C,-0.4347125606,-0.7769 10774,-0.7610131225|C,-0.4347446957,0.7768954632,-0.7609876525|H,-0.33 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people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 10 minutes 5.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 13:52:02 2018.