Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6072. 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 20-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\product_minimise_b3lyp.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 -0.60067 -0.66976 1.47022 H -0.52276 -1.30812 2.33558 C -0.60073 0.67157 1.46936 C -0.72381 -1.30229 0.09978 H -0.70661 -2.40836 0.14613 C -0.72412 1.30246 0.09823 H -0.70768 2.40858 0.14333 H -0.52259 1.31095 2.33399 C -2.04013 -0.77382 -0.53597 C -2.04016 0.77272 -0.53717 H -2.90182 1.15578 0.03783 H -2.15597 1.16406 -1.56164 H -2.15636 -1.16689 -1.5597 H -2.90155 -1.15596 0.04003 C 0.42759 -0.77957 -0.80225 C 0.42776 0.7792 -0.80277 H 0.40533 1.23308 -1.81113 H 0.40426 -1.23423 -1.81025 C 2.32533 -0.00015 0.33562 O 1.72267 1.15195 -0.28335 O 1.72296 -1.15205 -0.28381 H 2.10591 -0.00023 1.41249 H 3.38841 -0.00002 0.06025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0781 estimate D2E/DX2 ! ! R2 R(1,3) 1.3413 estimate D2E/DX2 ! ! R3 R(1,4) 1.5144 estimate D2E/DX2 ! ! R4 R(3,6) 1.5143 estimate D2E/DX2 ! ! R5 R(3,8) 1.0782 estimate D2E/DX2 ! ! R6 R(4,5) 1.1072 estimate D2E/DX2 ! ! R7 R(4,9) 1.5544 estimate D2E/DX2 ! ! R8 R(4,15) 1.5533 estimate D2E/DX2 ! ! R9 R(6,7) 1.1072 estimate D2E/DX2 ! ! R10 R(6,10) 1.5544 estimate D2E/DX2 ! ! R11 R(6,16) 1.5532 estimate D2E/DX2 ! ! R12 R(9,10) 1.5465 estimate D2E/DX2 ! ! R13 R(9,13) 1.1027 estimate D2E/DX2 ! ! R14 R(9,14) 1.1045 estimate D2E/DX2 ! ! R15 R(10,11) 1.1045 estimate D2E/DX2 ! ! R16 R(10,12) 1.1028 estimate D2E/DX2 ! ! R17 R(15,16) 1.5588 estimate D2E/DX2 ! ! R18 R(15,18) 1.106 estimate D2E/DX2 ! ! R19 R(15,21) 1.4441 estimate D2E/DX2 ! ! R20 R(16,17) 1.106 estimate D2E/DX2 ! ! R21 R(16,20) 1.4441 estimate D2E/DX2 ! ! R22 R(19,20) 1.44 estimate D2E/DX2 ! ! R23 R(19,21) 1.4399 estimate D2E/DX2 ! ! R24 R(19,22) 1.099 estimate D2E/DX2 ! ! R25 R(19,23) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3419 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.0071 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.651 estimate D2E/DX2 ! ! A4 A(1,3,6) 114.6575 estimate D2E/DX2 ! ! A5 A(1,3,8) 126.3338 estimate D2E/DX2 ! ! A6 A(6,3,8) 119.0087 estimate D2E/DX2 ! ! A7 A(1,4,5) 112.2166 estimate D2E/DX2 ! ! A8 A(1,4,9) 107.2763 estimate D2E/DX2 ! ! A9 A(1,4,15) 108.9474 estimate D2E/DX2 ! ! A10 A(5,4,9) 111.7107 estimate D2E/DX2 ! ! A11 A(5,4,15) 110.4258 estimate D2E/DX2 ! ! A12 A(9,4,15) 106.0101 estimate D2E/DX2 ! ! A13 A(3,6,7) 112.2173 estimate D2E/DX2 ! ! A14 A(3,6,10) 107.2843 estimate D2E/DX2 ! ! A15 A(3,6,16) 108.9323 estimate D2E/DX2 ! ! A16 A(7,6,10) 111.6964 estimate D2E/DX2 ! ! A17 A(7,6,16) 110.4382 estimate D2E/DX2 ! ! A18 A(10,6,16) 106.0184 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.8962 estimate D2E/DX2 ! ! A20 A(4,9,13) 110.351 estimate D2E/DX2 ! ! A21 A(4,9,14) 109.2416 estimate D2E/DX2 ! ! A22 A(10,9,13) 110.8379 estimate D2E/DX2 ! ! A23 A(10,9,14) 110.2662 estimate D2E/DX2 ! ! A24 A(13,9,14) 106.1773 estimate D2E/DX2 ! ! A25 A(6,10,9) 109.9044 estimate D2E/DX2 ! ! A26 A(6,10,11) 109.2387 estimate D2E/DX2 ! ! A27 A(6,10,12) 110.3474 estimate D2E/DX2 ! ! A28 A(9,10,11) 110.2698 estimate D2E/DX2 ! ! A29 A(9,10,12) 110.8299 estimate D2E/DX2 ! ! A30 A(11,10,12) 106.1796 estimate D2E/DX2 ! ! A31 A(4,15,16) 109.6821 estimate D2E/DX2 ! ! A32 A(4,15,18) 112.0418 estimate D2E/DX2 ! ! A33 A(4,15,21) 111.693 estimate D2E/DX2 ! ! A34 A(16,15,18) 114.2534 estimate D2E/DX2 ! ! A35 A(16,15,21) 104.9485 estimate D2E/DX2 ! ! A36 A(18,15,21) 103.8909 estimate D2E/DX2 ! ! A37 A(6,16,15) 109.6713 estimate D2E/DX2 ! ! A38 A(6,16,17) 112.0596 estimate D2E/DX2 ! ! A39 A(6,16,20) 111.6776 estimate D2E/DX2 ! ! A40 A(15,16,17) 114.2471 estimate D2E/DX2 ! ! A41 A(15,16,20) 104.9568 estimate D2E/DX2 ! ! A42 A(17,16,20) 103.8969 estimate D2E/DX2 ! ! A43 A(20,19,21) 106.2624 estimate D2E/DX2 ! ! A44 A(20,19,22) 109.7354 estimate D2E/DX2 ! ! A45 A(20,19,23) 107.2935 estimate D2E/DX2 ! ! A46 A(21,19,22) 109.7511 estimate D2E/DX2 ! ! A47 A(21,19,23) 107.2894 estimate D2E/DX2 ! ! A48 A(22,19,23) 116.0388 estimate D2E/DX2 ! ! A49 A(16,20,19) 108.8662 estimate D2E/DX2 ! ! A50 A(15,21,19) 108.8653 estimate D2E/DX2 ! ! D1 D(2,1,3,6) 179.9977 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 0.0188 estimate D2E/DX2 ! ! D3 D(4,1,3,6) 0.0083 estimate D2E/DX2 ! ! D4 D(4,1,3,8) -179.9706 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -0.7164 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 122.3418 estimate D2E/DX2 ! ! D7 D(2,1,4,15) -123.3178 estimate D2E/DX2 ! ! D8 D(3,1,4,5) 179.2738 estimate D2E/DX2 ! ! D9 D(3,1,4,9) -57.668 estimate D2E/DX2 ! ! D10 D(3,1,4,15) 56.6724 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -179.3113 estimate D2E/DX2 ! ! D12 D(1,3,6,10) 57.6424 estimate D2E/DX2 ! ! D13 D(1,3,6,16) -56.7043 estimate D2E/DX2 ! ! D14 D(8,3,6,7) 0.6692 estimate D2E/DX2 ! ! D15 D(8,3,6,10) -122.3771 estimate D2E/DX2 ! ! D16 D(8,3,6,16) 123.2763 estimate D2E/DX2 ! ! D17 D(1,4,9,10) 54.7635 estimate D2E/DX2 ! ! D18 D(1,4,9,13) 177.2931 estimate D2E/DX2 ! ! D19 D(1,4,9,14) -66.3339 estimate D2E/DX2 ! ! D20 D(5,4,9,10) 178.1334 estimate D2E/DX2 ! ! D21 D(5,4,9,13) -59.337 estimate D2E/DX2 ! ! D22 D(5,4,9,14) 57.036 estimate D2E/DX2 ! ! D23 D(15,4,9,10) -61.5321 estimate D2E/DX2 ! ! D24 D(15,4,9,13) 60.9975 estimate D2E/DX2 ! ! D25 D(15,4,9,14) 177.3705 estimate D2E/DX2 ! ! D26 D(1,4,15,16) -53.7381 estimate D2E/DX2 ! ! D27 D(1,4,15,18) 178.2747 estimate D2E/DX2 ! ! D28 D(1,4,15,21) 62.183 estimate D2E/DX2 ! ! D29 D(5,4,15,16) -177.4102 estimate D2E/DX2 ! ! D30 D(5,4,15,18) 54.6025 estimate D2E/DX2 ! ! D31 D(5,4,15,21) -61.4891 estimate D2E/DX2 ! ! D32 D(9,4,15,16) 61.4233 estimate D2E/DX2 ! ! D33 D(9,4,15,18) -66.5639 estimate D2E/DX2 ! ! D34 D(9,4,15,21) 177.3444 estimate D2E/DX2 ! ! D35 D(3,6,10,9) -54.7263 estimate D2E/DX2 ! ! D36 D(3,6,10,11) 66.3788 estimate D2E/DX2 ! ! D37 D(3,6,10,12) -177.2491 estimate D2E/DX2 ! ! D38 D(7,6,10,9) -178.0935 estimate D2E/DX2 ! ! D39 D(7,6,10,11) -56.9884 estimate D2E/DX2 ! ! D40 D(7,6,10,12) 59.3837 estimate D2E/DX2 ! ! D41 D(16,6,10,9) 61.5599 estimate D2E/DX2 ! ! D42 D(16,6,10,11) -177.335 estimate D2E/DX2 ! ! D43 D(16,6,10,12) -60.963 estimate D2E/DX2 ! ! D44 D(3,6,16,15) 53.795 estimate D2E/DX2 ! ! D45 D(3,6,16,17) -178.2212 estimate D2E/DX2 ! ! D46 D(3,6,16,20) -62.1206 estimate D2E/DX2 ! ! D47 D(7,6,16,15) 177.4661 estimate D2E/DX2 ! ! D48 D(7,6,16,17) -54.5501 estimate D2E/DX2 ! ! D49 D(7,6,16,20) 61.5505 estimate D2E/DX2 ! ! D50 D(10,6,16,15) -61.3727 estimate D2E/DX2 ! ! D51 D(10,6,16,17) 66.6111 estimate D2E/DX2 ! ! D52 D(10,6,16,20) -177.2883 estimate D2E/DX2 ! ! D53 D(4,9,10,6) -0.0212 estimate D2E/DX2 ! ! D54 D(4,9,10,11) -120.505 estimate D2E/DX2 ! ! D55 D(4,9,10,12) 122.2158 estimate D2E/DX2 ! ! D56 D(13,9,10,6) -122.2624 estimate D2E/DX2 ! ! D57 D(13,9,10,11) 117.2538 estimate D2E/DX2 ! ! D58 D(13,9,10,12) -0.0254 estimate D2E/DX2 ! ! D59 D(14,9,10,6) 120.4587 estimate D2E/DX2 ! ! D60 D(14,9,10,11) -0.0252 estimate D2E/DX2 ! ! D61 D(14,9,10,12) -117.3044 estimate D2E/DX2 ! ! D62 D(4,15,16,6) -0.0356 estimate D2E/DX2 ! ! D63 D(4,15,16,17) -126.7946 estimate D2E/DX2 ! ! D64 D(4,15,16,20) 120.0658 estimate D2E/DX2 ! ! D65 D(18,15,16,6) 126.7134 estimate D2E/DX2 ! ! D66 D(18,15,16,17) -0.0456 estimate D2E/DX2 ! ! D67 D(18,15,16,20) -113.1852 estimate D2E/DX2 ! ! D68 D(21,15,16,6) -120.1561 estimate D2E/DX2 ! ! D69 D(21,15,16,17) 113.0849 estimate D2E/DX2 ! ! D70 D(21,15,16,20) -0.0547 estimate D2E/DX2 ! ! D71 D(4,15,21,19) -103.8165 estimate D2E/DX2 ! ! D72 D(16,15,21,19) 14.9589 estimate D2E/DX2 ! ! D73 D(18,15,21,19) 135.2238 estimate D2E/DX2 ! ! D74 D(6,16,20,19) 103.8921 estimate D2E/DX2 ! ! D75 D(15,16,20,19) -14.8673 estimate D2E/DX2 ! ! D76 D(17,16,20,19) -135.1314 estimate D2E/DX2 ! ! D77 D(21,19,20,16) 24.4629 estimate D2E/DX2 ! ! D78 D(22,19,20,16) -94.1335 estimate D2E/DX2 ! ! D79 D(23,19,20,16) 138.9861 estimate D2E/DX2 ! ! D80 D(20,19,21,15) -24.5014 estimate D2E/DX2 ! ! D81 D(22,19,21,15) 94.0846 estimate D2E/DX2 ! ! D82 D(23,19,21,15) -139.0275 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 -0.600666 -0.669764 1.470224 2 1 0 -0.522759 -1.308117 2.335578 3 6 0 -0.600731 0.671571 1.469361 4 6 0 -0.723805 -1.302287 0.099780 5 1 0 -0.706607 -2.408355 0.146134 6 6 0 -0.724120 1.302458 0.098229 7 1 0 -0.707681 2.408578 0.143331 8 1 0 -0.522591 1.310948 2.333993 9 6 0 -2.040128 -0.773819 -0.535969 10 6 0 -2.040159 0.772722 -0.537171 11 1 0 -2.901819 1.155780 0.037834 12 1 0 -2.155965 1.164064 -1.561644 13 1 0 -2.156363 -1.166888 -1.559696 14 1 0 -2.901553 -1.155959 0.040031 15 6 0 0.427593 -0.779567 -0.802251 16 6 0 0.427759 0.779195 -0.802766 17 1 0 0.405326 1.233082 -1.811130 18 1 0 0.404262 -1.234231 -1.810254 19 6 0 2.325332 -0.000152 0.335616 20 8 0 1.722665 1.151947 -0.283348 21 8 0 1.722956 -1.152046 -0.283807 22 1 0 2.105914 -0.000231 1.412489 23 1 0 3.388412 -0.000022 0.060247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078147 0.000000 3 C 1.341335 2.162308 0.000000 4 C 1.514386 2.244827 2.405621 0.000000 5 H 2.187953 2.457232 3.353816 1.107172 0.000000 6 C 2.405675 3.444035 1.514347 2.604745 3.711164 7 H 3.353847 4.319024 2.187918 3.711156 4.816934 8 H 2.162270 2.619065 1.078192 3.444008 4.319005 9 C 2.471374 3.291453 2.860483 1.554401 2.217036 10 C 2.860514 3.858119 2.471509 2.538534 3.516322 11 H 3.267974 4.124360 2.752950 3.284764 4.187331 12 H 3.869639 4.895649 3.442135 3.300651 4.216553 13 H 3.442055 4.226318 3.869769 2.196455 2.559861 14 H 2.752439 3.309282 3.267512 2.183476 2.529336 15 C 2.496701 3.320919 2.885043 1.553259 2.199726 16 C 2.885069 3.887102 2.496385 2.544259 3.513926 17 H 3.924300 4.951184 3.476933 3.369660 4.281044 18 H 3.477073 4.248853 3.924024 2.219323 2.537726 19 C 3.208922 3.717828 3.209117 3.323915 3.876596 20 O 3.433877 4.237053 2.949732 3.486440 4.331463 21 O 2.951007 3.453805 3.434923 2.481199 2.768743 22 H 2.788760 3.077756 2.789351 3.380217 3.913182 23 H 4.283612 4.710149 4.283678 4.313674 4.751487 6 7 8 9 10 6 C 0.000000 7 H 1.107161 0.000000 8 H 2.244844 2.457244 0.000000 9 C 2.538702 3.516321 3.858219 0.000000 10 C 1.554449 2.216891 3.291851 1.546541 0.000000 11 H 2.183469 2.528809 3.310158 2.189775 1.104456 12 H 2.196477 2.559938 4.226757 2.195636 1.102771 13 H 3.301167 4.216982 4.895886 1.102738 2.195711 14 H 3.284572 4.186845 4.123997 1.104473 2.189742 15 C 2.544039 3.513864 3.887046 2.482053 2.927400 16 C 1.553197 2.199821 3.320419 2.928054 2.482177 17 H 2.219485 2.537813 4.248428 3.410855 2.795586 18 H 3.369027 4.280534 4.950937 2.794785 3.409369 19 C 3.324500 3.877902 3.717951 4.518347 4.518474 20 O 2.480930 2.769072 3.452091 4.234502 3.790393 21 O 3.486936 4.332261 4.238124 3.790441 4.234378 22 H 3.381327 3.915283 3.078538 4.645922 4.646348 23 H 4.314026 4.752498 4.710043 5.515730 5.515743 11 12 13 14 15 11 H 0.000000 12 H 1.764850 0.000000 13 H 2.915921 2.330953 0.000000 14 H 2.311740 2.916123 1.764810 0.000000 15 C 3.941611 3.321017 2.720399 3.454609 0.000000 16 C 3.454637 2.720230 3.322329 3.942010 1.558762 17 H 3.789703 2.574338 3.519279 4.479929 2.251464 18 H 4.478588 3.516872 2.573736 3.789208 1.106044 19 C 5.361712 5.003700 5.003906 5.361305 2.345984 20 O 4.635626 4.083866 4.696053 5.178262 2.382691 21 O 5.178615 4.695025 4.083776 4.635835 1.444123 22 H 5.320097 5.325849 5.325596 5.319217 2.886035 23 H 6.395576 5.892855 5.893244 6.395331 3.180887 16 17 18 19 20 16 C 0.000000 17 H 1.106036 0.000000 18 H 2.251548 2.467313 0.000000 19 C 2.346077 3.133019 3.133404 0.000000 20 O 1.444133 2.018931 3.124656 1.440019 0.000000 21 O 2.382550 3.123732 2.018848 1.439931 2.303993 22 H 2.886358 3.847698 3.847655 1.098999 2.085727 23 H 3.180792 3.731139 3.731916 1.098165 2.054216 21 22 23 21 O 0.000000 22 H 2.085846 0.000000 23 H 2.054088 1.863695 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 -0.600666 -0.669764 1.470224 2 1 0 -0.522759 -1.308117 2.335578 3 6 0 -0.600731 0.671571 1.469361 4 6 0 -0.723805 -1.302287 0.099780 5 1 0 -0.706607 -2.408355 0.146134 6 6 0 -0.724120 1.302458 0.098229 7 1 0 -0.707681 2.408578 0.143331 8 1 0 -0.522591 1.310948 2.333993 9 6 0 -2.040128 -0.773819 -0.535969 10 6 0 -2.040159 0.772722 -0.537171 11 1 0 -2.901819 1.155780 0.037834 12 1 0 -2.155965 1.164064 -1.561644 13 1 0 -2.156363 -1.166888 -1.559696 14 1 0 -2.901553 -1.155959 0.040031 15 6 0 0.427593 -0.779567 -0.802251 16 6 0 0.427759 0.779195 -0.802766 17 1 0 0.405326 1.233082 -1.811130 18 1 0 0.404262 -1.234231 -1.810254 19 6 0 2.325332 -0.000152 0.335616 20 8 0 1.722665 1.151947 -0.283348 21 8 0 1.722956 -1.152046 -0.283807 22 1 0 2.105914 -0.000231 1.412489 23 1 0 3.388412 -0.000022 0.060247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268993 1.1690147 1.0616255 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135094194732 -1.265670424822 2.778320921405 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 -1.135094194732 -1.265670424822 2.778320921405 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 -1.135094194732 -1.265670424822 2.778320921405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135094194732 -1.265670424822 2.778320921405 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.987871392079 -2.471982782056 4.413602989402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.987871392079 -2.471982782056 4.413602989402 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.135216835335 1.269085377642 2.776690087752 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 8 SP 3 bf 19 - 22 -1.135216835335 1.269085377642 2.776690087752 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 9 SP 1 bf 23 - 26 -1.135216835335 1.269085377642 2.776690087752 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.135216835335 1.269085377642 2.776690087752 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -1.367793271358 -2.460965649984 0.188557080948 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 12 SP 3 bf 34 - 37 -1.367793271358 -2.460965649984 0.188557080948 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 13 SP 1 bf 38 - 41 -1.367793271358 -2.460965649984 0.188557080948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -1.367793271358 -2.460965649984 0.188557080948 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -1.335293919315 -4.551131256789 0.276153446112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -1.335293919315 -4.551131256789 0.276153446112 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.368388163030 2.461289046064 0.185626115716 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 18 SP 3 bf 51 - 54 -1.368388163030 2.461289046064 0.185626115716 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 19 SP 1 bf 55 - 58 -1.368388163030 2.461289046064 0.185626115716 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.368388163030 2.461289046064 0.185626115716 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.337322797134 4.551552913823 0.270856543762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.337322797134 4.551552913823 0.270856543762 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.987553543983 2.477332792146 4.410607773481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.987553543983 2.477332792146 4.410607773481 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.855283168291 -1.462305671968 -1.012834418308 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 C9 Shell 26 SP 3 bf 70 - 73 -3.855283168291 -1.462305671968 -1.012834418308 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 C9 Shell 27 SP 1 bf 74 - 77 -3.855283168291 -1.462305671968 -1.012834418308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.855283168291 -1.462305671968 -1.012834418308 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.855341528894 1.460233271316 -1.015105869119 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 C10 Shell 30 SP 3 bf 85 - 88 -3.855341528894 1.460233271316 -1.015105869119 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 C10 Shell 31 SP 1 bf 89 - 92 -3.855341528894 1.460233271316 -1.015105869119 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.855341528894 1.460233271316 -1.015105869119 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.483642893841 2.184108107406 0.071496105921 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 -5.483642893841 2.184108107406 0.071496105921 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.074183097540 2.199762492153 -2.951079269655 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 -4.074183097540 2.199762492153 -2.951079269655 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -4.074935541492 -2.205098416692 -2.947398083148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -4.074935541492 -2.205098416692 -2.947398083148 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.483140556896 -2.184445493343 0.075647834235 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.483140556896 -2.184445493343 0.075647834235 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.808033693259 -1.473168170267 -1.516034472425 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 C15 Shell 42 SP 3 bf 108 - 111 0.808033693259 -1.473168170267 -1.516034472425 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 C15 Shell 43 SP 1 bf 112 - 115 0.808033693259 -1.473168170267 -1.516034472425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.808033693259 -1.473168170267 -1.516034472425 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.808347610449 1.472465116058 -1.517007681383 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 C16 Shell 46 SP 3 bf 123 - 126 0.808347610449 1.472465116058 -1.517007681383 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 C16 Shell 47 SP 1 bf 127 - 130 0.808347610449 1.472465116058 -1.517007681383 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.808347610449 1.472465116058 -1.517007681383 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.765955448943 2.330187244540 -3.422539483644 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 0.765955448943 2.330187244540 -3.422539483644 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.763944427909 -2.332358609417 -3.420884083552 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 0.763944427909 -2.332358609417 -3.420884083552 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.394240786286 -0.000287547475 0.634222533224 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 4.394240786286 -0.000287547475 0.634222533224 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 4.394240786286 -0.000287547475 0.634222533224 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.394240786286 -0.000287547475 0.634222533224 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.255365371523 2.176864126580 -0.535449912892 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 3.255365371523 2.176864126580 -0.535449912892 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 3.255365371523 2.176864126580 -0.535449912892 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.255365371523 2.176864126580 -0.535449912892 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.255914952727 -2.177051655547 -0.536317297187 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 3.255914952727 -2.177051655547 -0.536317297187 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 3.255914952727 -2.177051655547 -0.536317297187 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.255914952727 -2.177051655547 -0.536317297187 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 3.979600857649 -0.000436804498 2.669217583122 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 3.979600857649 -0.000436804498 2.669217583122 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.403170843653 -0.000042034928 0.113850537737 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 6.403170843653 -0.000042034928 0.113850537737 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 673.4037785890 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) = -500.580881529 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -- -19.14338 -19.14335 -10.27059 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18921 -10.18902 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06220 -0.97495 -0.86207 -0.74933 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63567 -0.60868 -0.59305 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49656 -0.49607 -0.47688 Alpha occ. eigenvalues -- -0.46111 -0.43031 -0.42451 -0.41248 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38001 -0.37523 -0.34913 -0.34171 Alpha occ. eigenvalues -- -0.31699 -0.30649 -0.30441 -0.26338 -0.25403 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01464 0.07640 0.09034 0.11844 0.12089 Alpha virt. eigenvalues -- 0.13807 0.13864 0.14087 0.15925 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18350 0.19330 0.20297 Alpha virt. eigenvalues -- 0.20976 0.22031 0.22512 0.23272 0.23915 Alpha virt. eigenvalues -- 0.25361 0.28704 0.30579 0.34319 0.40800 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50695 0.52659 0.53345 Alpha virt. eigenvalues -- 0.53516 0.56054 0.56512 0.58067 0.59859 Alpha virt. eigenvalues -- 0.60461 0.61549 0.63634 0.64232 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68666 0.70675 0.73101 0.74874 Alpha virt. eigenvalues -- 0.79251 0.80416 0.81914 0.82142 0.84076 Alpha virt. eigenvalues -- 0.84227 0.85030 0.85278 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88536 0.89104 0.90076 0.91515 0.93343 Alpha virt. eigenvalues -- 0.94735 0.95283 0.97231 0.98349 1.01661 Alpha virt. eigenvalues -- 1.06269 1.10890 1.11576 1.14435 1.17306 Alpha virt. eigenvalues -- 1.19068 1.21366 1.26271 1.28297 1.30356 Alpha virt. eigenvalues -- 1.39413 1.39427 1.47792 1.48994 1.50924 Alpha virt. eigenvalues -- 1.58537 1.62199 1.64341 1.68470 1.70456 Alpha virt. eigenvalues -- 1.70814 1.71070 1.74901 1.75299 1.76024 Alpha virt. eigenvalues -- 1.80415 1.82725 1.83037 1.86336 1.86743 Alpha virt. eigenvalues -- 1.92174 1.95440 1.96245 1.96576 1.98463 Alpha virt. eigenvalues -- 2.02645 2.03330 2.05958 2.06132 2.10107 Alpha virt. eigenvalues -- 2.10347 2.13527 2.20949 2.21997 2.22738 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29017 2.30059 2.36055 Alpha virt. eigenvalues -- 2.39369 2.40470 2.43588 2.43882 2.46797 Alpha virt. eigenvalues -- 2.47786 2.54225 2.59413 2.61427 2.65746 Alpha virt. eigenvalues -- 2.66303 2.69375 2.69577 2.70087 2.74807 Alpha virt. eigenvalues -- 2.77563 2.84219 2.86886 2.89206 2.92720 Alpha virt. eigenvalues -- 2.97421 3.13471 4.00053 4.17371 4.18050 Alpha virt. eigenvalues -- 4.26866 4.30016 4.42950 4.43208 4.56436 Alpha virt. eigenvalues -- 4.56630 4.71909 4.98232 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14335 -10.27059 -10.23983 -10.23965 1 1 C 1S 0.00000 -0.00002 -0.00006 -0.00013 0.00020 2 2S -0.00003 -0.00006 -0.00013 -0.00028 0.00057 3 2PX 0.00004 -0.00001 -0.00006 0.00000 -0.00004 4 2PY -0.00003 -0.00003 -0.00004 -0.00007 -0.00006 5 2PZ -0.00002 0.00002 0.00002 0.00017 -0.00024 6 3S 0.00003 0.00029 0.00100 0.00003 -0.00293 7 3PX 0.00000 0.00004 0.00004 -0.00002 -0.00005 8 3PY -0.00001 0.00010 -0.00010 0.00049 -0.00224 9 3PZ -0.00010 -0.00017 -0.00053 -0.00041 0.00101 10 4XX 0.00003 -0.00004 -0.00011 -0.00009 0.00016 11 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00020 12 4ZZ 0.00002 -0.00002 -0.00002 -0.00009 0.00015 13 4XY -0.00002 0.00001 -0.00001 0.00007 -0.00008 14 4XZ -0.00002 -0.00001 0.00001 -0.00008 0.00011 15 4YZ 0.00001 0.00000 0.00003 0.00003 0.00008 16 2 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 17 2S 0.00006 0.00006 0.00000 0.00029 -0.00061 18 3 C 1S -0.00002 0.00000 -0.00006 -0.00011 -0.00021 19 2S -0.00005 -0.00004 -0.00013 -0.00025 -0.00058 20 2PX -0.00001 0.00004 -0.00006 -0.00001 0.00004 21 2PY 0.00002 0.00004 0.00004 0.00007 -0.00006 22 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00025 23 3S 0.00028 0.00007 0.00100 -0.00012 0.00293 24 3PX 0.00004 0.00000 0.00004 -0.00002 0.00005 25 3PY -0.00009 -0.00001 0.00010 -0.00037 -0.00227 26 3PZ -0.00016 -0.00012 -0.00053 -0.00036 -0.00103 27 4XX -0.00004 0.00002 -0.00011 -0.00008 -0.00017 28 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 29 4ZZ -0.00002 0.00002 -0.00002 -0.00008 -0.00015 30 4XY -0.00001 0.00002 0.00001 -0.00006 -0.00009 31 4XZ 0.00000 -0.00002 0.00001 -0.00008 -0.00012 32 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00007 33 4 C 1S 0.00002 0.00000 0.00005 0.00138 -0.00129 34 2S 0.00009 0.00001 0.00020 -0.00025 0.00046 35 2PX 0.00007 0.00001 -0.00003 -0.00006 -0.00021 36 2PY 0.00002 -0.00001 0.00003 -0.00004 0.00002 37 2PZ 0.00002 0.00000 0.00000 -0.00002 0.00030 38 3S 0.00008 -0.00012 -0.00136 0.00360 -0.00597 39 3PX -0.00038 -0.00010 -0.00021 0.00188 -0.00271 40 3PY -0.00013 -0.00010 -0.00075 0.00053 -0.00161 41 3PZ -0.00022 -0.00013 -0.00046 -0.00055 0.00018 42 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00012 43 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00020 44 4ZZ 0.00002 0.00001 0.00004 -0.00026 0.00025 45 4XY -0.00003 -0.00001 -0.00003 0.00002 -0.00008 46 4XZ 0.00002 -0.00001 -0.00003 0.00006 -0.00006 47 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 48 5 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 49 2S -0.00006 -0.00002 -0.00021 0.00005 -0.00002 50 6 C 1S 0.00000 0.00002 0.00005 0.00130 0.00136 51 2S 0.00000 0.00009 0.00020 -0.00022 -0.00047 52 2PX 0.00000 0.00007 -0.00003 -0.00008 0.00020 53 2PY 0.00001 -0.00002 -0.00003 0.00004 0.00002 54 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 55 3S -0.00013 0.00006 -0.00135 0.00326 0.00616 56 3PX -0.00005 -0.00039 -0.00021 0.00173 0.00281 57 3PY 0.00009 0.00014 0.00074 -0.00044 -0.00164 58 3PZ -0.00010 -0.00024 -0.00046 -0.00054 -0.00021 59 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00013 60 4YY -0.00001 0.00003 0.00002 -0.00012 -0.00021 61 4ZZ 0.00000 0.00003 0.00004 -0.00024 -0.00026 62 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00008 63 4XZ -0.00001 0.00001 -0.00003 0.00006 0.00007 64 4YZ 0.00001 0.00000 0.00003 -0.00003 -0.00002 65 7 H 1S 0.00000 0.00002 0.00001 -0.00017 -0.00015 66 2S -0.00002 -0.00006 -0.00021 0.00004 0.00002 67 8 H 1S 0.00001 0.00000 0.00001 0.00008 0.00009 68 2S 0.00005 0.00007 0.00000 0.00025 0.00063 69 9 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 70 2S 0.00014 0.00000 -0.00005 -0.00017 0.00019 71 2PX 0.00004 0.00000 0.00001 -0.00011 0.00014 72 2PY 0.00001 0.00002 -0.00002 -0.00002 -0.00004 73 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 74 3S -0.00081 0.00007 0.00020 0.00046 -0.00042 75 3PX -0.00050 0.00009 0.00024 0.00043 -0.00082 76 3PY -0.00001 0.00011 0.00011 -0.00010 0.00040 77 3PZ 0.00010 -0.00006 -0.00002 -0.00042 0.00079 78 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 79 4YY 0.00005 0.00001 -0.00002 -0.00006 0.00008 80 4ZZ 0.00006 0.00001 -0.00001 -0.00006 0.00008 81 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00003 82 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 83 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 84 10 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 85 2S -0.00002 0.00014 -0.00005 -0.00016 -0.00020 86 2PX -0.00001 0.00004 0.00001 -0.00010 -0.00014 87 2PY -0.00002 -0.00001 0.00002 0.00002 -0.00004 88 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 89 3S 0.00018 -0.00080 0.00020 0.00044 0.00044 90 3PX 0.00016 -0.00048 0.00024 0.00038 0.00084 91 3PY -0.00011 0.00000 -0.00011 0.00008 0.00040 92 3PZ -0.00008 0.00009 -0.00002 -0.00037 -0.00081 93 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 94 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 95 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 96 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00003 97 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00006 98 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 99 11 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 100 2S 0.00006 -0.00013 0.00009 0.00040 0.00061 101 12 H 1S -0.00002 0.00007 -0.00003 -0.00005 -0.00011 102 2S -0.00001 0.00005 0.00000 -0.00035 -0.00050 103 13 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 104 2S 0.00005 0.00000 0.00000 -0.00038 0.00048 105 14 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 106 2S -0.00014 0.00004 0.00009 0.00043 -0.00058 107 15 C 1S 0.00000 -0.00001 -0.00021 0.72146 -0.68284 108 2S 0.00016 0.00005 -0.00042 0.03606 -0.03545 109 2PX 0.00031 -0.00001 -0.00001 0.00038 -0.00024 110 2PY -0.00013 -0.00001 -0.00015 0.00010 0.00003 111 2PZ 0.00012 -0.00002 -0.00003 0.00040 -0.00045 112 3S -0.00189 0.00017 0.00127 -0.01135 0.02526 113 3PX -0.00147 0.00033 0.00063 0.00022 0.00001 114 3PY 0.00045 0.00011 0.00049 0.00059 0.00486 115 3PZ -0.00033 0.00022 0.00088 -0.00172 0.00465 116 4XX 0.00024 -0.00003 0.00008 -0.00629 0.00568 117 4YY 0.00008 -0.00005 -0.00008 -0.00655 0.00559 118 4ZZ 0.00005 -0.00001 -0.00008 -0.00623 0.00552 119 4XY -0.00010 -0.00002 0.00004 -0.00005 -0.00001 120 4XZ 0.00008 0.00000 0.00013 0.00006 -0.00004 121 4YZ -0.00005 -0.00002 0.00001 0.00012 0.00002 122 16 C 1S -0.00001 0.00000 -0.00021 0.68247 0.72180 123 2S 0.00002 0.00016 -0.00042 0.03404 0.03740 124 2PX -0.00005 0.00031 -0.00001 0.00036 0.00026 125 2PY -0.00001 0.00013 0.00015 -0.00010 0.00002 126 2PZ -0.00003 0.00011 -0.00003 0.00037 0.00047 127 3S 0.00043 -0.00185 0.00126 -0.00993 -0.02585 128 3PX 0.00053 -0.00141 0.00063 0.00022 0.00000 129 3PY -0.00005 -0.00046 -0.00049 -0.00086 0.00482 130 3PZ 0.00026 -0.00030 0.00088 -0.00146 -0.00474 131 4XX -0.00006 0.00023 0.00008 -0.00597 -0.00602 132 4YY -0.00007 0.00007 -0.00008 -0.00623 -0.00595 133 4ZZ -0.00002 0.00005 -0.00008 -0.00591 -0.00586 134 4XY 0.00000 0.00010 -0.00004 0.00005 -0.00001 135 4XZ -0.00001 0.00008 0.00013 0.00006 0.00004 136 4YZ 0.00001 0.00005 -0.00001 -0.00012 0.00001 137 17 H 1S 0.00000 0.00011 0.00005 -0.00020 0.00013 138 2S 0.00007 0.00008 0.00024 0.00148 0.00102 139 18 H 1S 0.00011 0.00001 0.00005 -0.00019 -0.00014 140 2S 0.00007 0.00008 0.00024 0.00153 -0.00093 141 19 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 142 2S 0.00022 0.00025 0.04861 -0.00070 -0.00002 143 2PX -0.00011 -0.00013 -0.00070 0.00006 0.00000 144 2PY -0.00031 0.00027 0.00000 0.00000 -0.00018 145 2PZ -0.00014 -0.00016 -0.00055 -0.00008 0.00000 146 3S -0.00193 -0.00222 -0.01442 0.00287 0.00008 147 3PX 0.00037 0.00043 0.00116 -0.00176 -0.00005 148 3PY 0.00083 -0.00073 0.00000 0.00000 -0.00002 149 3PZ 0.00052 0.00059 0.00023 -0.00023 -0.00001 150 4XX 0.00008 0.00009 -0.00870 0.00004 0.00000 151 4YY 0.00027 0.00031 -0.00876 -0.00007 0.00000 152 4ZZ 0.00008 0.00010 -0.00873 -0.00012 0.00000 153 4XY 0.00011 -0.00009 0.00000 0.00000 0.00001 154 4XZ 0.00006 0.00007 -0.00003 0.00019 0.00001 155 4YZ 0.00014 -0.00012 0.00000 0.00000 -0.00002 156 20 O 1S -0.06869 0.99033 -0.00010 -0.00006 -0.00019 157 2S -0.00173 0.02565 -0.00015 -0.00010 -0.00066 158 2PX 0.00002 -0.00034 -0.00009 0.00008 0.00006 159 2PY 0.00007 -0.00078 0.00002 0.00000 0.00002 160 2PZ 0.00001 0.00012 -0.00005 0.00006 -0.00001 161 3S -0.00093 0.01309 0.00202 0.00107 0.00551 162 3PX 0.00015 -0.00038 0.00064 -0.00056 -0.00153 163 3PY -0.00010 -0.00044 -0.00003 0.00036 -0.00062 164 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00002 165 4XX 0.00059 -0.00820 -0.00025 -0.00035 -0.00056 166 4YY 0.00052 -0.00826 -0.00052 -0.00003 -0.00049 167 4ZZ 0.00057 -0.00818 -0.00010 -0.00016 -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 0.99033 0.06869 -0.00010 -0.00007 0.00018 172 2S 0.02564 0.00182 -0.00015 -0.00014 0.00065 173 2PX -0.00034 -0.00002 -0.00009 0.00008 -0.00005 174 2PY 0.00078 0.00004 -0.00002 0.00000 0.00002 175 2PZ 0.00011 0.00002 -0.00005 0.00006 0.00001 176 3S 0.01310 0.00089 0.00201 0.00137 -0.00544 177 3PX -0.00039 0.00010 0.00064 -0.00064 0.00149 178 3PY 0.00042 0.00016 0.00003 -0.00032 -0.00064 179 3PZ -0.00010 0.00000 0.00033 -0.00035 0.00000 180 4XX -0.00820 -0.00055 -0.00025 -0.00038 0.00054 181 4YY -0.00825 -0.00063 -0.00052 -0.00005 0.00048 182 4ZZ -0.00818 -0.00056 -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 0.00001 -0.00023 0.00001 -0.00009 186 22 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0.00005 -0.00003 -0.00014 16 2 H 1S 0.00002 -0.00016 0.00007 0.00007 -0.00038 17 2S 0.00121 0.00008 0.00025 0.00056 0.00116 18 3 C 1S -0.00742 0.00862 -0.00115 0.00092 0.70256 19 2S -0.00021 0.00020 -0.00038 0.00048 0.03501 20 2PX 0.00004 -0.00003 0.00005 0.00000 0.00008 21 2PY 0.00007 -0.00001 0.00009 0.00005 0.00011 22 2PZ 0.00024 -0.00001 0.00012 -0.00014 -0.00031 23 3S -0.01063 0.00377 0.00055 -0.00293 -0.00754 24 3PX 0.00053 -0.00008 -0.00013 0.00025 -0.00015 25 3PY 0.00119 0.00051 -0.00035 0.00151 -0.00036 26 3PZ 0.00619 -0.00178 -0.00061 0.00137 0.00132 27 4XX 0.00011 -0.00022 -0.00009 0.00009 -0.00664 28 4YY 0.00010 -0.00012 -0.00008 0.00013 -0.00652 29 4ZZ 0.00007 -0.00021 -0.00007 0.00007 -0.00656 30 4XY -0.00002 0.00003 0.00004 -0.00005 0.00001 31 4XZ -0.00002 0.00000 0.00008 -0.00008 0.00004 32 4YZ -0.00011 0.00018 -0.00004 -0.00003 0.00014 33 4 C 1S 0.73774 0.66504 -0.01216 -0.01214 -0.00834 34 2S 0.03972 0.03350 -0.00073 -0.00074 -0.00038 35 2PX -0.00011 -0.00001 0.00008 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0.57324 179 3PZ 0.63221 180 4XX 0.00534 181 4YY -0.00318 182 4ZZ -0.01072 183 4XY 0.00715 184 4XZ 0.00326 185 4YZ 0.00529 186 22 H 1S 0.53952 187 2S 0.32550 188 23 H 1S 0.53926 189 2S 0.31519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947638 0.369110 0.660056 0.358623 -0.036217 -0.042516 2 H 0.369110 0.589121 -0.046768 -0.044147 -0.005897 0.005174 3 C 0.660056 -0.046768 4.947622 -0.042513 0.005950 0.358578 4 C 0.358623 -0.044147 -0.042513 5.078310 0.369024 0.006078 5 H -0.036217 -0.005897 0.005950 0.369024 0.605001 0.000119 6 C -0.042516 0.005174 0.358578 0.006078 0.000119 5.078292 7 H 0.005950 -0.000128 -0.036217 0.000118 0.000002 0.369034 8 H -0.046770 -0.006060 0.369108 0.005174 -0.000128 -0.044140 9 C -0.031793 0.003128 -0.031481 0.324287 -0.035472 -0.043298 10 C -0.031496 -0.000074 -0.031760 -0.043298 0.005144 0.324319 11 H 0.002185 -0.000019 -0.004828 0.001587 -0.000131 -0.025611 12 H 0.000990 0.000019 0.005332 0.001161 -0.000145 -0.035472 13 H 0.005334 -0.000189 0.000989 -0.035464 -0.001914 0.001165 14 H -0.004829 0.000596 0.002186 -0.025620 -0.002446 0.001581 15 C -0.026534 0.002319 -0.027373 0.340577 -0.035651 -0.047079 16 C -0.027336 0.000099 -0.026565 -0.047098 0.005010 0.340570 17 H 0.000677 0.000017 0.005473 0.002816 -0.000145 -0.057017 18 H 0.005467 -0.000168 0.000679 -0.057028 -0.003868 0.002809 19 C -0.000455 -0.000158 -0.000462 -0.000454 -0.000358 -0.000439 20 O -0.001086 -0.000030 0.005860 0.000020 -0.000059 -0.050820 21 O 0.005831 0.000197 -0.001078 -0.050769 0.000565 0.000033 22 H 0.002004 0.000420 0.001975 0.002882 0.000106 0.002883 23 H 0.000435 -0.000003 0.000436 -0.000392 -0.000002 -0.000393 7 8 9 10 11 12 1 C 0.005950 -0.046770 -0.031793 -0.031496 0.002185 0.000990 2 H -0.000128 -0.006060 0.003128 -0.000074 -0.000019 0.000019 3 C -0.036217 0.369108 -0.031481 -0.031760 -0.004828 0.005332 4 C 0.000118 0.005174 0.324287 -0.043298 0.001587 0.001161 5 H 0.000002 -0.000128 -0.035472 0.005144 -0.000131 -0.000145 6 C 0.369034 -0.044140 -0.043298 0.324319 -0.025611 -0.035472 7 H 0.605010 -0.005899 0.005143 -0.035499 -0.002449 -0.001909 8 H -0.005899 0.589122 -0.000074 0.003130 0.000594 -0.000189 9 C 0.005143 -0.000074 5.119589 0.350652 -0.031497 -0.033263 10 C -0.035499 0.003130 0.350652 5.119613 0.365773 0.360643 11 H -0.002449 0.000594 -0.031497 0.365773 0.590326 -0.037340 12 H -0.001909 -0.000189 -0.033263 0.360643 -0.037340 0.608070 13 H -0.000145 0.000019 0.360643 -0.033257 0.004489 -0.008948 14 H -0.000131 -0.000019 0.365769 -0.031501 -0.010914 0.004492 15 C 0.005010 0.000099 -0.036237 -0.015274 0.000212 0.001408 16 C -0.035629 0.002317 -0.015251 -0.036230 0.003856 -0.004652 17 H -0.003875 -0.000168 0.000281 0.000324 -0.000217 0.005102 18 H -0.000145 0.000017 0.000321 0.000280 0.000020 -0.000352 19 C -0.000357 -0.000157 -0.000067 -0.000067 0.000002 -0.000004 20 O 0.000560 0.000198 0.000217 0.002985 -0.000063 0.000057 21 O -0.000059 -0.000030 0.002983 0.000216 0.000001 0.000001 22 H 0.000105 0.000418 -0.000110 -0.000109 0.000002 -0.000003 23 H -0.000002 -0.000003 0.000013 0.000013 0.000000 0.000000 13 14 15 16 17 18 1 C 0.005334 -0.004829 -0.026534 -0.027336 0.000677 0.005467 2 H -0.000189 0.000596 0.002319 0.000099 0.000017 -0.000168 3 C 0.000989 0.002186 -0.027373 -0.026565 0.005473 0.000679 4 C -0.035464 -0.025620 0.340577 -0.047098 0.002816 -0.057028 5 H -0.001914 -0.002446 -0.035651 0.005010 -0.000145 -0.003868 6 C 0.001165 0.001581 -0.047079 0.340570 -0.057017 0.002809 7 H -0.000145 -0.000131 0.005010 -0.035629 -0.003875 -0.000145 8 H 0.000019 -0.000019 0.000099 0.002317 -0.000168 0.000017 9 C 0.360643 0.365769 -0.036237 -0.015251 0.000281 0.000321 10 C -0.033257 -0.031501 -0.015274 -0.036230 0.000324 0.000280 11 H 0.004489 -0.010914 0.000212 0.003856 -0.000217 0.000020 12 H -0.008948 0.004492 0.001408 -0.004652 0.005102 -0.000352 13 H 0.608053 -0.037344 -0.004652 0.001406 -0.000350 0.005106 14 H -0.037344 0.590352 0.003857 0.000211 0.000020 -0.000217 15 C -0.004652 0.003857 4.900802 0.324424 -0.032264 0.365960 16 C 0.001406 0.000211 0.324424 4.900738 0.365956 -0.032239 17 H -0.000350 0.000020 -0.032264 0.365956 0.615747 -0.004912 18 H 0.005106 -0.000217 0.365960 -0.032239 -0.004912 0.615706 19 C -0.000004 0.000002 -0.054740 -0.054749 0.006334 0.006339 20 O 0.000001 0.000001 -0.036115 0.239159 -0.042977 0.002224 21 O 0.000057 -0.000063 0.239163 -0.036147 0.002221 -0.042967 22 H -0.000003 0.000002 0.000753 0.000771 -0.000474 -0.000474 23 H 0.000000 0.000000 0.003512 0.003501 0.000138 0.000137 19 20 21 22 23 1 C -0.000455 -0.001086 0.005831 0.002004 0.000435 2 H -0.000158 -0.000030 0.000197 0.000420 -0.000003 3 C -0.000462 0.005860 -0.001078 0.001975 0.000436 4 C -0.000454 0.000020 -0.050769 0.002882 -0.000392 5 H -0.000358 -0.000059 0.000565 0.000106 -0.000002 6 C -0.000439 -0.050820 0.000033 0.002883 -0.000393 7 H -0.000357 0.000560 -0.000059 0.000105 -0.000002 8 H -0.000157 0.000198 -0.000030 0.000418 -0.000003 9 C -0.000067 0.000217 0.002983 -0.000110 0.000013 10 C -0.000067 0.002985 0.000216 -0.000109 0.000013 11 H 0.000002 -0.000063 0.000001 0.000002 0.000000 12 H -0.000004 0.000057 0.000001 -0.000003 0.000000 13 H -0.000004 0.000001 0.000057 -0.000003 0.000000 14 H 0.000002 0.000001 -0.000063 0.000002 0.000000 15 C -0.054740 -0.036115 0.239163 0.000753 0.003512 16 C -0.054749 0.239159 -0.036147 0.000771 0.003501 17 H 0.006334 -0.042977 0.002221 -0.000474 0.000138 18 H 0.006339 0.002224 -0.042967 -0.000474 0.000137 19 C 4.665075 0.254559 0.254621 0.353318 0.363698 20 O 0.254559 8.276468 -0.048593 -0.049126 -0.033361 21 O 0.254621 -0.048593 8.276301 -0.049093 -0.033370 22 H 0.353318 -0.049126 -0.049093 0.656775 -0.058004 23 H 0.363698 -0.033361 -0.033370 -0.058004 0.608102 Mulliken charges: 1 1 C -0.115268 2 H 0.133441 3 C -0.115200 4 C -0.143873 5 H 0.131515 6 C -0.143851 7 H 0.131512 8 H 0.133442 9 C -0.274485 10 C -0.274525 11 H 0.144024 12 H 0.135003 13 H 0.135010 14 H 0.144014 15 C 0.127822 16 C 0.127876 17 H 0.137291 18 H 0.137303 19 C 0.208521 20 O -0.520078 21 O -0.520022 22 H 0.134981 23 H 0.145545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018173 3 C 0.018242 4 C -0.012357 6 C -0.012338 9 C 0.004539 10 C 0.004502 15 C 0.265125 16 C 0.265167 19 C 0.489047 20 O -0.520078 21 O -0.520022 Electronic spatial extent (au): = 1341.5257 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7081 Y= -0.0006 Z= 0.1988 Tot= 1.7197 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1548 YY= -66.7132 ZZ= -61.9960 XY= 0.0000 XZ= 2.0760 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2001 YY= -1.7586 ZZ= 2.9587 XY= 0.0000 XZ= 2.0760 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7856 YYY= 0.0042 ZZZ= -1.9870 XYY= -6.9883 XXY= 0.0024 XXZ= 3.6090 XZZ= 5.4067 YZZ= -0.0032 YYZ= 1.8680 XYZ= -0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7177 YYYY= -449.8608 ZZZZ= -349.8966 XXXY= -0.0008 XXXZ= 5.3682 YYYX= -0.0100 YYYZ= 0.0088 ZZZX= -2.1487 ZZZY= -0.0037 XXYY= -251.4045 XXZZ= -221.3316 YYZZ= -127.8383 XXYZ= -0.0056 YYXZ= -1.2528 ZZXY= 0.0100 N-N= 6.734037785890D+02 E-N=-2.512026385009D+03 KE= 4.958022629081D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143378 29.026926 2 O -19.143349 29.026904 3 O -10.270586 15.889597 4 O -10.239825 15.887624 5 O -10.239645 15.895885 6 O -10.194638 15.894924 7 O -10.194610 15.886139 8 O -10.189206 15.882904 9 O -10.189015 15.889558 10 O -10.184183 15.875334 11 O -10.183348 15.888553 12 O -1.062204 2.255684 13 O -0.974948 2.721650 14 O -0.862072 1.367278 15 O -0.749334 1.503023 16 O -0.749022 1.587850 17 O -0.740847 1.500642 18 O -0.635666 1.702823 19 O -0.608678 1.633224 20 O -0.593054 1.371595 21 O -0.591984 1.505009 22 O -0.525712 0.966456 23 O -0.496565 1.162523 24 O -0.496072 1.535479 25 O -0.476883 1.404420 26 O -0.461107 1.153959 27 O -0.430314 1.516301 28 O -0.424506 1.176215 29 O -0.412476 1.269315 30 O -0.399821 1.305172 31 O -0.388175 1.490838 32 O -0.380012 1.268916 33 O -0.375233 1.496738 34 O -0.349126 1.575702 35 O -0.341712 1.545804 36 O -0.316991 2.236783 37 O -0.306495 1.454456 38 O -0.304411 1.567418 39 O -0.263378 1.625847 40 O -0.254031 2.190101 41 O -0.232303 1.765563 42 V 0.014641 1.386265 43 V 0.076404 0.914648 44 V 0.090342 1.350584 45 V 0.118436 0.915323 46 V 0.120892 1.818214 47 V 0.138067 1.112355 48 V 0.138637 1.072871 49 V 0.140873 1.174341 50 V 0.159246 1.440017 51 V 0.160327 1.268331 52 V 0.164330 1.640077 53 V 0.181099 1.309557 54 V 0.183498 1.196011 55 V 0.193297 1.293810 56 V 0.202966 1.864378 57 V 0.209763 1.605856 58 V 0.220312 1.615584 59 V 0.225122 1.275907 60 V 0.232725 2.131046 61 V 0.239145 1.404557 62 V 0.253612 1.723213 63 V 0.287043 2.019548 64 V 0.305795 2.089371 65 V 0.343186 1.933173 66 V 0.408003 2.415842 67 V 0.412381 1.912148 68 V 0.482752 1.607579 69 V 0.506948 2.122390 70 V 0.526588 1.946325 71 V 0.533454 1.863582 72 V 0.535162 2.535385 73 V 0.560544 2.156699 74 V 0.565124 2.151307 75 V 0.580670 1.931106 76 V 0.598594 2.466402 77 V 0.604614 2.211989 78 V 0.615489 2.525012 79 V 0.636343 2.137957 80 V 0.642316 2.751917 81 V 0.655600 2.567288 82 V 0.685627 2.595749 83 V 0.686661 2.198230 84 V 0.706751 2.310144 85 V 0.731011 2.093251 86 V 0.748742 2.239301 87 V 0.792506 2.422683 88 V 0.804163 2.459153 89 V 0.819136 2.390416 90 V 0.821417 2.793056 91 V 0.840759 2.597124 92 V 0.842271 2.616430 93 V 0.850301 2.702490 94 V 0.852778 2.618624 95 V 0.859702 2.397065 96 V 0.867686 2.727209 97 V 0.885362 2.435642 98 V 0.891043 2.855410 99 V 0.900756 2.620666 100 V 0.915145 2.574219 101 V 0.933431 2.637573 102 V 0.947345 2.709963 103 V 0.952833 2.742737 104 V 0.972310 2.646027 105 V 0.983487 2.473295 106 V 1.016607 2.588862 107 V 1.062685 2.431306 108 V 1.108901 2.953809 109 V 1.115765 2.582319 110 V 1.144348 2.617913 111 V 1.173063 2.460702 112 V 1.190676 2.699794 113 V 1.213660 2.298865 114 V 1.262711 2.375856 115 V 1.282971 2.653120 116 V 1.303556 2.449246 117 V 1.394131 2.895566 118 V 1.394274 2.945916 119 V 1.477920 2.625206 120 V 1.489945 2.640436 121 V 1.509241 2.693474 122 V 1.585367 2.838507 123 V 1.621992 2.816894 124 V 1.643413 2.805782 125 V 1.684700 2.915416 126 V 1.704561 2.920666 127 V 1.708135 3.023220 128 V 1.710705 3.001049 129 V 1.749015 3.081571 130 V 1.752985 3.012984 131 V 1.760244 3.011814 132 V 1.804145 3.120353 133 V 1.827252 3.128543 134 V 1.830369 3.007670 135 V 1.863360 3.133880 136 V 1.867434 3.528589 137 V 1.921742 3.403004 138 V 1.954402 3.382994 139 V 1.962454 3.271000 140 V 1.965759 3.688669 141 V 1.984630 3.645196 142 V 2.026452 3.627535 143 V 2.033296 3.576934 144 V 2.059580 3.696351 145 V 2.061319 3.436322 146 V 2.101067 3.471546 147 V 2.103472 3.448512 148 V 2.135270 3.676623 149 V 2.209490 3.850404 150 V 2.219967 3.608502 151 V 2.227377 3.694054 152 V 2.240460 3.929243 153 V 2.270747 3.666107 154 V 2.290165 3.603504 155 V 2.300585 3.686295 156 V 2.360551 3.795050 157 V 2.393691 3.832752 158 V 2.404701 3.767015 159 V 2.435876 3.868789 160 V 2.438822 3.878398 161 V 2.467967 3.905593 162 V 2.477859 3.933146 163 V 2.542246 4.019900 164 V 2.594127 4.087727 165 V 2.614267 4.249402 166 V 2.657461 4.209058 167 V 2.663032 4.129082 168 V 2.693754 4.168606 169 V 2.695769 4.199868 170 V 2.700871 4.188844 171 V 2.748073 4.371762 172 V 2.775626 4.305540 173 V 2.842190 4.448658 174 V 2.868856 4.656568 175 V 2.892063 4.605612 176 V 2.927200 4.640441 177 V 2.974207 4.520334 178 V 3.134710 5.056532 179 V 4.000531 10.710751 180 V 4.173711 10.586003 181 V 4.180501 10.210049 182 V 4.268661 10.215757 183 V 4.300164 10.339630 184 V 4.429504 10.540766 185 V 4.432083 10.746386 186 V 4.564357 10.571622 187 V 4.566299 10.657395 188 V 4.719086 11.136589 189 V 4.982318 11.914931 Total kinetic energy from orbitals= 4.958022629081D+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 0.000469621 0.002993221 -0.006832664 2 1 0.000530685 0.000138855 0.007357979 3 6 0.000448493 -0.002982833 -0.006747935 4 6 -0.001107111 -0.001584963 -0.004323255 5 1 0.000210979 0.008772546 -0.001324271 6 6 -0.001134586 0.001582130 -0.004345367 7 1 0.000238227 -0.008768074 -0.001310468 8 1 0.000510569 -0.000141028 0.007330229 9 6 -0.008762737 -0.008358265 -0.000682406 10 6 -0.008745891 0.008358198 -0.000730051 11 1 0.005083463 -0.001282622 -0.003084314 12 1 0.001658539 -0.000840117 0.002921221 13 1 0.001660291 0.000852318 0.002895486 14 1 0.005093243 0.001275260 -0.003089029 15 6 0.013520876 -0.006298537 0.003717867 16 6 0.013490285 0.006286461 0.003718624 17 1 -0.006662891 -0.005494330 0.005090386 18 1 -0.006645309 0.005511218 0.005095400 19 6 -0.020164216 0.000026218 -0.023281377 20 8 0.002052041 -0.012039886 0.005424765 21 8 0.002033782 0.012006231 0.005446434 22 1 0.007729456 -0.000010692 -0.001477583 23 1 -0.001507809 -0.000001309 0.008230326 ------------------------------------------------------------------- Cartesian Forces: Max 0.023281377 RMS 0.006508815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014016815 RMS 0.002963406 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 0.01319 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04521 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07309 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08366 Eigenvalues --- 0.08524 0.08781 0.09459 0.10154 0.10226 Eigenvalues --- 0.11378 0.11856 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20526 0.23534 0.24179 Eigenvalues --- 0.25534 0.25752 0.27101 0.27430 0.28074 Eigenvalues --- 0.30086 0.32901 0.32902 0.33022 0.33023 Eigenvalues --- 0.33192 0.33194 0.33377 0.33381 0.33793 Eigenvalues --- 0.33886 0.35828 0.36036 0.36214 0.36219 Eigenvalues --- 0.38996 0.39085 0.50963 RFO step: Lambda=-7.61288066D-03 EMin= 3.63884319D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03190507 RMS(Int)= 0.00079651 Iteration 2 RMS(Cart)= 0.00076652 RMS(Int)= 0.00031477 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03740 0.00586 0.00000 0.01585 0.01585 2.05325 R2 2.53476 -0.00471 0.00000 -0.00997 -0.01030 2.52445 R3 2.86178 -0.00009 0.00000 -0.00164 -0.00177 2.86000 R4 2.86170 -0.00007 0.00000 -0.00160 -0.00174 2.85996 R5 2.03749 0.00583 0.00000 0.01577 0.01577 2.05326 R6 2.09225 -0.00882 0.00000 -0.02619 -0.02619 2.06606 R7 2.93739 0.00093 0.00000 0.00478 0.00477 2.94216 R8 2.93523 -0.00282 0.00000 -0.01021 -0.01009 2.92514 R9 2.09223 -0.00881 0.00000 -0.02617 -0.02617 2.06606 R10 2.93748 0.00093 0.00000 0.00471 0.00470 2.94218 R11 2.93512 -0.00281 0.00000 -0.01012 -0.01000 2.92512 R12 2.92254 0.00291 0.00000 0.01423 0.01421 2.93675 R13 2.08387 -0.00317 0.00000 -0.00927 -0.00927 2.07460 R14 2.08715 -0.00602 0.00000 -0.01774 -0.01774 2.06941 R15 2.08712 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R16 2.08394 -0.00319 0.00000 -0.00933 -0.00933 2.07460 R17 2.94563 -0.00409 0.00000 -0.01635 -0.01617 2.92946 R18 2.09012 -0.00677 0.00000 -0.02004 -0.02004 2.07008 R19 2.72900 -0.00611 0.00000 -0.01555 -0.01560 2.71340 R20 2.09010 -0.00676 0.00000 -0.02001 -0.02001 2.07009 R21 2.72902 -0.00610 0.00000 -0.01554 -0.01558 2.71343 R22 2.72124 -0.01402 0.00000 -0.03414 -0.03400 2.68725 R23 2.72108 -0.01401 0.00000 -0.03411 -0.03397 2.68710 R24 2.07681 -0.00299 0.00000 -0.00866 -0.00866 2.06815 R25 2.07523 -0.00352 0.00000 -0.01017 -0.01017 2.06506 A1 2.20508 -0.00452 0.00000 -0.02428 -0.02429 2.18079 A2 2.07706 0.00461 0.00000 0.03017 0.03015 2.10722 A3 2.00104 -0.00009 0.00000 -0.00589 -0.00586 1.99518 A4 2.00115 -0.00011 0.00000 -0.00599 -0.00596 1.99520 A5 2.20494 -0.00450 0.00000 -0.02417 -0.02419 2.18075 A6 2.07709 0.00461 0.00000 0.03016 0.03015 2.10724 A7 1.95855 0.00058 0.00000 0.00294 0.00285 1.96140 A8 1.87233 0.00144 0.00000 0.01374 0.01375 1.88608 A9 1.90149 -0.00119 0.00000 0.00088 0.00095 1.90244 A10 1.94972 -0.00169 0.00000 -0.01085 -0.01083 1.93889 A11 1.92729 -0.00052 0.00000 -0.01259 -0.01266 1.91463 A12 1.85023 0.00147 0.00000 0.00694 0.00683 1.85706 A13 1.95856 0.00058 0.00000 0.00290 0.00281 1.96137 A14 1.87246 0.00144 0.00000 0.01369 0.01370 1.88616 A15 1.90123 -0.00119 0.00000 0.00097 0.00104 1.90227 A16 1.94947 -0.00169 0.00000 -0.01074 -0.01072 1.93875 A17 1.92751 -0.00052 0.00000 -0.01265 -0.01272 1.91479 A18 1.85037 0.00147 0.00000 0.00689 0.00679 1.85716 A19 1.91805 -0.00160 0.00000 -0.01077 -0.01078 1.90727 A20 1.92599 -0.00036 0.00000 -0.01048 -0.01052 1.91547 A21 1.90663 0.00020 0.00000 0.00159 0.00165 1.90827 A22 1.93449 0.00066 0.00000 0.00203 0.00191 1.93640 A23 1.92451 0.00121 0.00000 0.01307 0.01301 1.93752 A24 1.85314 -0.00005 0.00000 0.00522 0.00518 1.85833 A25 1.91819 -0.00160 0.00000 -0.01084 -0.01085 1.90735 A26 1.90658 0.00021 0.00000 0.00165 0.00170 1.90828 A27 1.92593 -0.00036 0.00000 -0.01050 -0.01055 1.91538 A28 1.92457 0.00121 0.00000 0.01303 0.01297 1.93754 A29 1.93435 0.00067 0.00000 0.00215 0.00203 1.93638 A30 1.85318 -0.00006 0.00000 0.00518 0.00514 1.85832 A31 1.91431 0.00012 0.00000 -0.00350 -0.00361 1.91070 A32 1.95550 -0.00292 0.00000 -0.03969 -0.04114 1.91436 A33 1.94941 0.00291 0.00000 0.03652 0.03642 1.98583 A34 1.99410 -0.00023 0.00000 -0.02962 -0.03094 1.96316 A35 1.83170 -0.00144 0.00000 0.00255 0.00231 1.83401 A36 1.81324 0.00194 0.00000 0.04137 0.04215 1.85539 A37 1.91413 0.00013 0.00000 -0.00338 -0.00349 1.91063 A38 1.95581 -0.00293 0.00000 -0.03981 -0.04125 1.91456 A39 1.94914 0.00291 0.00000 0.03658 0.03648 1.98562 A40 1.99399 -0.00023 0.00000 -0.02957 -0.03089 1.96310 A41 1.83184 -0.00146 0.00000 0.00243 0.00218 1.83403 A42 1.81334 0.00195 0.00000 0.04138 0.04216 1.85551 A43 1.85463 0.00461 0.00000 0.02657 0.02624 1.88087 A44 1.91524 0.00087 0.00000 0.00910 0.00882 1.92406 A45 1.87262 0.00103 0.00000 0.01715 0.01647 1.88910 A46 1.91552 0.00085 0.00000 0.00895 0.00866 1.92418 A47 1.87255 0.00102 0.00000 0.01714 0.01646 1.88901 A48 2.02526 -0.00736 0.00000 -0.07070 -0.07068 1.95458 A49 1.90007 -0.00075 0.00000 -0.01068 -0.01045 1.88962 A50 1.90006 -0.00076 0.00000 -0.01074 -0.01051 1.88955 D1 3.14155 -0.00007 0.00000 0.00223 0.00215 -3.13949 D2 0.00033 0.00000 0.00000 -0.00009 -0.00009 0.00024 D3 0.00014 -0.00001 0.00000 -0.00029 -0.00029 -0.00014 D4 -3.14108 0.00006 0.00000 -0.00261 -0.00252 3.13958 D5 -0.01250 -0.00022 0.00000 -0.00743 -0.00751 -0.02001 D6 2.13527 -0.00098 0.00000 -0.00969 -0.00974 2.12553 D7 -2.15230 0.00089 0.00000 0.00597 0.00600 -2.14630 D8 3.12892 -0.00028 0.00000 -0.00512 -0.00519 3.12373 D9 -1.00650 -0.00104 0.00000 -0.00737 -0.00742 -1.01392 D10 0.98912 0.00083 0.00000 0.00829 0.00832 0.99744 D11 -3.12957 0.00030 0.00000 0.00568 0.00575 -3.12382 D12 1.00605 0.00105 0.00000 0.00786 0.00790 1.01395 D13 -0.98968 -0.00082 0.00000 -0.00776 -0.00779 -0.99747 D14 0.01168 0.00023 0.00000 0.00780 0.00787 0.01955 D15 -2.13588 0.00099 0.00000 0.00998 0.01002 -2.12586 D16 2.15158 -0.00088 0.00000 -0.00564 -0.00567 2.14590 D17 0.95580 0.00018 0.00000 0.00509 0.00514 0.96094 D18 3.09435 -0.00030 0.00000 -0.00656 -0.00639 3.08796 D19 -1.15774 -0.00045 0.00000 -0.00531 -0.00518 -1.16293 D20 3.10901 0.00082 0.00000 0.01124 0.01112 3.12013 D21 -1.03563 0.00034 0.00000 -0.00041 -0.00041 -1.03603 D22 0.99547 0.00019 0.00000 0.00085 0.00080 0.99626 D23 -1.07394 0.00015 0.00000 -0.00583 -0.00606 -1.07999 D24 1.06461 -0.00033 0.00000 -0.01748 -0.01758 1.04703 D25 3.09570 -0.00048 0.00000 -0.01623 -0.01637 3.07932 D26 -0.93791 -0.00086 0.00000 -0.00932 -0.00928 -0.94718 D27 3.11148 0.00160 0.00000 0.06329 0.06264 -3.10907 D28 1.08530 -0.00084 0.00000 0.01324 0.01338 1.09868 D29 -3.09639 -0.00045 0.00000 -0.00529 -0.00518 -3.10157 D30 0.95299 0.00202 0.00000 0.06731 0.06674 1.01973 D31 -1.07319 -0.00042 0.00000 0.01727 0.01748 -1.05571 D32 1.07204 0.00099 0.00000 0.01062 0.01077 1.08281 D33 -1.16176 0.00345 0.00000 0.08323 0.08268 -1.07908 D34 3.09524 0.00101 0.00000 0.03319 0.03342 3.12867 D35 -0.95515 -0.00018 0.00000 -0.00521 -0.00526 -0.96041 D36 1.15853 0.00044 0.00000 0.00514 0.00501 1.16354 D37 -3.09358 0.00029 0.00000 0.00635 0.00618 -3.08741 D38 -3.10832 -0.00082 0.00000 -0.01134 -0.01122 -3.11954 D39 -0.99464 -0.00019 0.00000 -0.00100 -0.00095 -0.99559 D40 1.03644 -0.00034 0.00000 0.00021 0.00021 1.03665 D41 1.07442 -0.00015 0.00000 0.00577 0.00599 1.08042 D42 -3.09508 0.00047 0.00000 0.01611 0.01626 -3.07882 D43 -1.06400 0.00032 0.00000 0.01733 0.01743 -1.04658 D44 0.93890 0.00086 0.00000 0.00916 0.00912 0.94802 D45 -3.11055 -0.00159 0.00000 -0.06338 -0.06273 3.10991 D46 -1.08421 0.00085 0.00000 -0.01335 -0.01348 -1.09769 D47 3.09737 0.00043 0.00000 0.00511 0.00499 3.10236 D48 -0.95208 -0.00202 0.00000 -0.06743 -0.06686 -1.01893 D49 1.07426 0.00043 0.00000 -0.01740 -0.01761 1.05665 D50 -1.07116 -0.00100 0.00000 -0.01074 -0.01088 -1.08204 D51 1.16258 -0.00345 0.00000 -0.08328 -0.08273 1.07985 D52 -3.09426 -0.00101 0.00000 -0.03324 -0.03348 -3.12774 D53 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00037 D54 -2.10321 -0.00001 0.00000 -0.00340 -0.00334 -2.10655 D55 2.13307 -0.00110 0.00000 -0.01916 -0.01915 2.11392 D56 -2.13388 0.00109 0.00000 0.01917 0.01915 -2.11473 D57 2.04646 0.00109 0.00000 0.01577 0.01581 2.06228 D58 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00044 D59 2.10240 0.00000 0.00000 0.00340 0.00334 2.10574 D60 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D61 -2.04735 -0.00109 0.00000 -0.01576 -0.01581 -2.06316 D62 -0.00062 0.00000 0.00000 0.00006 0.00006 -0.00057 D63 -2.21298 0.00402 0.00000 0.07965 0.07931 -2.13368 D64 2.09554 0.00268 0.00000 0.04288 0.04275 2.13830 D65 2.21157 -0.00402 0.00000 -0.07953 -0.07918 2.13239 D66 -0.00080 0.00000 0.00000 0.00007 0.00007 -0.00072 D67 -1.97545 -0.00134 0.00000 -0.03670 -0.03648 -2.01193 D68 -2.09712 -0.00267 0.00000 -0.04271 -0.04258 -2.13970 D69 1.97370 0.00134 0.00000 0.03688 0.03667 2.01037 D70 -0.00095 0.00000 0.00000 0.00012 0.00012 -0.00084 D71 -1.81194 -0.00155 0.00000 -0.03137 -0.03148 -1.84342 D72 0.26108 -0.00075 0.00000 -0.01493 -0.01466 0.24642 D73 2.36010 -0.00077 0.00000 -0.02838 -0.02914 2.33096 D74 1.81326 0.00155 0.00000 0.03125 0.03136 1.84462 D75 -0.25948 0.00074 0.00000 0.01472 0.01445 -0.24504 D76 -2.35849 0.00076 0.00000 0.02816 0.02892 -2.32957 D77 0.42696 0.00030 0.00000 -0.01753 -0.01737 0.40959 D78 -1.64294 -0.00378 0.00000 -0.04803 -0.04819 -1.69113 D79 2.42577 0.00414 0.00000 0.02265 0.02306 2.44883 D80 -0.42763 -0.00030 0.00000 0.01763 0.01747 -0.41016 D81 1.64209 0.00380 0.00000 0.04824 0.04840 1.69049 D82 -2.42649 -0.00414 0.00000 -0.02255 -0.02296 -2.44945 Item Value Threshold Converged? Maximum Force 0.014017 0.000450 NO RMS Force 0.002963 0.000300 NO Maximum Displacement 0.177783 0.001800 NO RMS Displacement 0.031946 0.001200 NO Predicted change in Energy=-4.146789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621946 -0.667007 1.485826 2 1 0 -0.554408 -1.288896 2.374225 3 6 0 -0.622237 0.668876 1.485027 4 6 0 -0.729288 -1.291025 0.111198 5 1 0 -0.708173 -2.383542 0.147191 6 6 0 -0.729650 1.291219 0.109668 7 1 0 -0.709105 2.383786 0.144415 8 1 0 -0.554755 1.291822 2.372692 9 6 0 -2.041506 -0.777552 -0.550955 10 6 0 -2.041560 0.776509 -0.552160 11 1 0 -2.903338 1.169579 -0.002585 12 1 0 -2.119455 1.168184 -1.574784 13 1 0 -2.119819 -1.170835 -1.572927 14 1 0 -2.903024 -1.169809 -0.000385 15 6 0 0.435117 -0.775324 -0.768724 16 6 0 0.435209 0.774879 -0.769255 17 1 0 0.350142 1.193347 -1.778042 18 1 0 0.349272 -1.194535 -1.777131 19 6 0 2.343117 -0.000175 0.290547 20 8 0 1.734607 1.148585 -0.285851 21 8 0 1.734865 -1.148826 -0.286155 22 1 0 2.199993 -0.000269 1.375567 23 1 0 3.401214 -0.000085 0.017406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086535 0.000000 3 C 1.335883 2.151312 0.000000 4 C 1.513447 2.269775 2.395846 0.000000 5 H 2.178502 2.486277 3.333833 1.093314 0.000000 6 C 2.395842 3.437429 1.513427 2.582244 3.675014 7 H 3.333814 4.299369 2.178464 3.675016 4.767328 8 H 2.151292 2.580719 1.086538 3.437428 4.299383 9 C 2.485125 3.321086 2.872577 1.556925 2.200997 10 C 2.872704 3.878304 2.485195 2.537084 3.500418 11 H 3.285294 4.148589 2.768955 3.285424 4.179216 12 H 3.870115 4.907268 3.442879 3.289803 4.191857 13 H 3.442882 4.247876 3.870190 2.187304 2.534207 14 H 2.768564 3.341997 3.284691 2.179970 2.512428 15 C 2.492411 3.334823 2.878039 1.547917 2.175403 16 C 2.877847 3.888441 2.492232 2.529666 3.481784 17 H 3.880555 4.921489 3.445027 3.302499 4.197700 18 H 3.445060 4.249623 3.880439 2.176784 2.496986 19 C 3.265725 3.794491 3.266150 3.337383 3.874449 20 O 3.462450 4.272810 2.986779 3.490003 4.316321 21 O 2.987746 3.512550 3.463677 2.500032 2.771416 22 H 2.901730 3.200719 2.902537 3.441709 3.955544 23 H 4.334382 4.781483 4.334695 4.328553 4.752344 6 7 8 9 10 6 C 0.000000 7 H 1.093313 0.000000 8 H 2.269772 2.486247 0.000000 9 C 2.537163 3.500412 3.878202 0.000000 10 C 1.556936 2.200907 3.321279 1.554061 0.000000 11 H 2.179980 2.512084 3.342562 2.198814 1.095079 12 H 2.187252 2.534249 4.248074 2.200043 1.097833 13 H 3.290198 4.192220 4.907343 1.097830 2.200054 14 H 3.285166 4.178789 4.147950 1.095083 2.198801 15 C 2.529596 3.481816 3.888629 2.486179 2.930702 16 C 1.547905 2.175507 3.334530 2.931180 2.486266 17 H 2.176920 2.496996 4.249368 3.333191 2.719702 18 H 3.301977 4.197247 4.921409 2.719043 3.331913 19 C 3.338010 3.875652 3.795029 4.531816 4.531973 20 O 2.499869 2.771747 3.511345 4.247271 3.803788 21 O 3.490606 4.317144 4.274177 3.803806 4.247241 22 H 3.442854 3.957563 3.201935 4.722919 4.723376 23 H 4.328974 4.753283 4.781850 5.527268 5.527323 11 12 13 14 15 11 H 0.000000 12 H 1.756782 0.000000 13 H 2.925306 2.339019 0.000000 14 H 2.339389 2.925563 1.756786 0.000000 15 C 3.938895 3.309500 2.707558 3.448064 0.000000 16 C 3.448111 2.707374 3.310568 3.939133 1.550204 17 H 3.706473 2.478075 3.425221 4.396323 2.213958 18 H 4.395170 3.423156 2.477634 3.706057 1.095441 19 C 5.383264 4.975848 4.976020 5.382813 2.315896 20 O 4.646635 4.063930 4.678982 5.192693 2.371344 21 O 5.193105 4.678128 4.063848 4.646732 1.435870 22 H 5.414040 5.359802 5.359535 5.413118 2.883311 23 H 6.412167 5.863251 5.863584 6.411863 3.164922 16 17 18 19 20 16 C 0.000000 17 H 1.095446 0.000000 18 H 2.213999 2.387883 0.000000 19 C 2.316031 3.110547 3.110821 0.000000 20 O 1.435887 2.036021 3.103754 1.422030 0.000000 21 O 2.371315 3.103057 2.035920 1.421954 2.297412 22 H 2.883674 3.846026 3.845900 1.094419 2.072862 23 H 3.164900 3.735901 3.736499 1.092784 2.046702 21 22 23 21 O 0.000000 22 H 2.072884 0.000000 23 H 2.046576 1.813156 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 -0.631138 -0.666991 1.479789 2 1 0 -0.568748 -1.288849 2.368586 3 6 0 -0.631508 0.668892 1.478948 4 6 0 -0.730413 -1.291058 0.104577 5 1 0 -0.709441 -2.383572 0.140727 6 6 0 -0.730929 1.291185 0.102966 7 1 0 -0.710655 2.383755 0.137798 8 1 0 -0.569247 1.291869 2.366972 9 6 0 -2.038775 -0.777688 -0.565241 10 6 0 -2.038920 0.776373 -0.566494 11 1 0 -2.903916 1.169406 -0.021971 12 1 0 -2.110868 1.168012 -1.589567 13 1 0 -2.111097 -1.171007 -1.587640 14 1 0 -2.903468 -1.169982 -0.019697 15 6 0 0.439076 -0.775311 -0.768548 16 6 0 0.439074 0.774893 -0.769126 17 1 0 0.359872 1.193325 -1.778406 18 1 0 0.359145 -1.194558 -1.777426 19 6 0 2.340811 -0.000009 0.301819 20 8 0 1.735605 1.148695 -0.278157 21 8 0 1.736008 -1.148717 -0.278388 22 1 0 2.191355 -0.000079 1.385985 23 1 0 3.400485 0.000139 0.034860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390659 1.1590819 1.0567604 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 674.1533613451 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= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\product_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000021 0.003079 -0.000029 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. DSYEVD-2 returned Info= 27169 IAlg= 4 N= 189 NDim= 189 NE2= 3407097 trying DSYEV. SCF Done: E(RB3LYP) = -500.585291736 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000041528 -0.003883386 -0.001285020 2 1 0.000090539 0.001080562 0.000858087 3 6 0.000057404 0.003877384 -0.001272964 4 6 -0.000122004 -0.000420314 0.000892732 5 1 -0.000087411 -0.000378101 -0.000027148 6 6 -0.000138134 0.000422285 0.000888237 7 1 -0.000073024 0.000378074 -0.000030215 8 1 0.000081528 -0.001078443 0.000856588 9 6 -0.000742263 -0.001049947 -0.000619654 10 6 -0.000738928 0.001051183 -0.000627780 11 1 0.000692202 -0.000213638 0.000189396 12 1 0.000553859 -0.000229435 0.000033573 13 1 0.000557557 0.000230010 0.000032011 14 1 0.000695207 0.000213433 0.000188365 15 6 0.005362975 -0.002319383 0.001592584 16 6 0.005360091 0.002309417 0.001605090 17 1 -0.001194572 -0.000407747 -0.000779251 18 1 -0.001188171 0.000413860 -0.000781558 19 6 -0.007250484 0.000018708 -0.008453364 20 8 -0.003081844 -0.005480254 0.001082552 21 8 -0.003101643 0.005463664 0.001090027 22 1 0.002042781 -0.000000985 0.002538098 23 1 0.002182807 0.000003054 0.002029616 ------------------------------------------------------------------- Cartesian Forces: Max 0.008453364 RMS 0.002245828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005056120 RMS 0.000916563 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 9.3636D-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 0.01178 0.01314 0.01619 Eigenvalues --- 0.01864 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05011 0.05471 0.06583 0.07022 Eigenvalues --- 0.07455 0.07570 0.07730 0.07740 0.08344 Eigenvalues --- 0.08368 0.08825 0.09279 0.09750 0.10087 Eigenvalues --- 0.11663 0.12082 0.12382 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20631 0.23434 0.24220 Eigenvalues --- 0.25530 0.25745 0.27034 0.27419 0.28051 Eigenvalues --- 0.30103 0.31988 0.32902 0.32978 0.33023 Eigenvalues --- 0.33185 0.33193 0.33358 0.33379 0.33848 Eigenvalues --- 0.34375 0.34769 0.35890 0.36216 0.36249 Eigenvalues --- 0.38948 0.39030 0.51773 RFO step: Lambda=-5.08505021D-04 EMin= 3.65829166D-03 Quartic linear search produced a step of 0.17050. Iteration 1 RMS(Cart)= 0.00720186 RMS(Int)= 0.00008195 Iteration 2 RMS(Cart)= 0.00005050 RMS(Int)= 0.00006321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05325 0.00009 0.00270 -0.00139 0.00131 2.05457 R2 2.52445 0.00256 -0.00176 0.00620 0.00438 2.52883 R3 2.86000 -0.00048 -0.00030 -0.00170 -0.00203 2.85797 R4 2.85996 -0.00047 -0.00030 -0.00167 -0.00199 2.85797 R5 2.05326 0.00009 0.00269 -0.00139 0.00130 2.05456 R6 2.06606 0.00038 -0.00447 0.00411 -0.00035 2.06571 R7 2.94216 -0.00008 0.00081 -0.00105 -0.00024 2.94193 R8 2.92514 -0.00014 -0.00172 0.00077 -0.00093 2.92421 R9 2.06606 0.00038 -0.00446 0.00411 -0.00035 2.06571 R10 2.94218 -0.00008 0.00080 -0.00105 -0.00025 2.94193 R11 2.92512 -0.00014 -0.00171 0.00075 -0.00093 2.92418 R12 2.93675 0.00115 0.00242 0.00264 0.00507 2.94182 R13 2.07460 -0.00015 -0.00158 0.00046 -0.00113 2.07347 R14 2.06941 -0.00053 -0.00303 0.00002 -0.00301 2.06640 R15 2.06940 -0.00053 -0.00302 0.00002 -0.00300 2.06640 R16 2.07460 -0.00015 -0.00159 0.00046 -0.00113 2.07347 R17 2.92946 0.00009 -0.00276 0.00519 0.00243 2.93189 R18 2.07008 0.00065 -0.00342 0.00444 0.00102 2.07111 R19 2.71340 -0.00506 -0.00266 -0.01311 -0.01578 2.69762 R20 2.07009 0.00065 -0.00341 0.00444 0.00103 2.07112 R21 2.71343 -0.00505 -0.00266 -0.01311 -0.01579 2.69765 R22 2.68725 -0.00400 -0.00580 -0.00942 -0.01517 2.67207 R23 2.68710 -0.00398 -0.00579 -0.00934 -0.01509 2.67202 R24 2.06815 0.00225 -0.00148 0.00870 0.00723 2.07538 R25 2.06506 0.00161 -0.00173 0.00661 0.00488 2.06994 A1 2.18079 -0.00140 -0.00414 -0.00869 -0.01283 2.16796 A2 2.10722 0.00143 0.00514 0.00590 0.01104 2.11825 A3 1.99518 -0.00002 -0.00100 0.00279 0.00180 1.99697 A4 1.99520 -0.00003 -0.00102 0.00279 0.00178 1.99697 A5 2.18075 -0.00140 -0.00412 -0.00867 -0.01280 2.16795 A6 2.10724 0.00143 0.00514 0.00588 0.01102 2.11826 A7 1.96140 -0.00001 0.00049 0.00272 0.00319 1.96459 A8 1.88608 0.00029 0.00234 0.00012 0.00245 1.88853 A9 1.90244 -0.00003 0.00016 -0.00153 -0.00135 1.90109 A10 1.93889 0.00019 -0.00185 0.00173 -0.00012 1.93877 A11 1.91463 0.00035 -0.00216 0.00411 0.00193 1.91656 A12 1.85706 -0.00084 0.00117 -0.00784 -0.00670 1.85036 A13 1.96137 -0.00001 0.00048 0.00275 0.00320 1.96457 A14 1.88616 0.00029 0.00234 0.00014 0.00246 1.88862 A15 1.90227 -0.00003 0.00018 -0.00151 -0.00132 1.90095 A16 1.93875 0.00019 -0.00183 0.00181 -0.00002 1.93874 A17 1.91479 0.00034 -0.00217 0.00400 0.00182 1.91661 A18 1.85716 -0.00084 0.00116 -0.00788 -0.00675 1.85041 A19 1.90727 0.00017 -0.00184 0.00316 0.00131 1.90858 A20 1.91547 -0.00019 -0.00179 -0.00206 -0.00386 1.91160 A21 1.90827 -0.00025 0.00028 -0.00371 -0.00342 1.90485 A22 1.93640 -0.00003 0.00033 -0.00148 -0.00117 1.93523 A23 1.93752 -0.00001 0.00222 -0.00103 0.00118 1.93870 A24 1.85833 0.00031 0.00088 0.00502 0.00589 1.86422 A25 1.90735 0.00017 -0.00185 0.00311 0.00126 1.90860 A26 1.90828 -0.00025 0.00029 -0.00369 -0.00339 1.90489 A27 1.91538 -0.00019 -0.00180 -0.00203 -0.00383 1.91155 A28 1.93754 -0.00001 0.00221 -0.00103 0.00117 1.93872 A29 1.93638 -0.00003 0.00035 -0.00149 -0.00116 1.93522 A30 1.85832 0.00031 0.00088 0.00501 0.00587 1.86419 A31 1.91070 0.00037 -0.00062 0.00246 0.00183 1.91253 A32 1.91436 -0.00037 -0.00701 0.00029 -0.00700 1.90736 A33 1.98583 0.00005 0.00621 -0.00609 0.00012 1.98594 A34 1.96316 -0.00019 -0.00527 -0.00186 -0.00737 1.95579 A35 1.83401 -0.00065 0.00039 -0.00266 -0.00233 1.83168 A36 1.85539 0.00078 0.00719 0.00765 0.01499 1.87039 A37 1.91063 0.00037 -0.00060 0.00249 0.00188 1.91251 A38 1.91456 -0.00037 -0.00703 0.00022 -0.00709 1.90747 A39 1.98562 0.00005 0.00622 -0.00608 0.00013 1.98575 A40 1.96310 -0.00019 -0.00527 -0.00183 -0.00734 1.95576 A41 1.83403 -0.00065 0.00037 -0.00263 -0.00231 1.83172 A42 1.85551 0.00078 0.00719 0.00762 0.01497 1.87047 A43 1.88087 0.00032 0.00447 -0.00021 0.00418 1.88505 A44 1.92406 0.00046 0.00150 0.00394 0.00535 1.92941 A45 1.88910 0.00062 0.00281 0.00623 0.00885 1.89795 A46 1.92418 0.00046 0.00148 0.00395 0.00533 1.92952 A47 1.88901 0.00063 0.00281 0.00628 0.00890 1.89791 A48 1.95458 -0.00240 -0.01205 -0.01945 -0.03148 1.92310 A49 1.88962 0.00053 -0.00178 0.00364 0.00191 1.89154 A50 1.88955 0.00052 -0.00179 0.00368 0.00195 1.89150 D1 -3.13949 -0.00003 0.00037 -0.00108 -0.00072 -3.14021 D2 0.00024 0.00000 -0.00001 -0.00017 -0.00018 0.00006 D3 -0.00014 0.00000 -0.00005 0.00015 0.00011 -0.00004 D4 3.13958 0.00003 -0.00043 0.00107 0.00065 3.14023 D5 -0.02001 0.00000 -0.00128 0.00300 0.00170 -0.01831 D6 2.12553 0.00043 -0.00166 0.00705 0.00539 2.13092 D7 -2.14630 -0.00042 0.00102 -0.00294 -0.00191 -2.14821 D8 3.12373 -0.00003 -0.00088 0.00184 0.00093 3.12466 D9 -1.01392 0.00041 -0.00127 0.00589 0.00462 -1.00930 D10 0.99744 -0.00044 0.00142 -0.00410 -0.00268 0.99475 D11 -3.12382 0.00003 0.00098 -0.00188 -0.00088 -3.12470 D12 1.01395 -0.00041 0.00135 -0.00606 -0.00471 1.00925 D13 -0.99747 0.00044 -0.00133 0.00396 0.00263 -0.99484 D14 0.01955 0.00001 0.00134 -0.00273 -0.00137 0.01818 D15 -2.12586 -0.00043 0.00171 -0.00691 -0.00520 -2.13106 D16 2.14590 0.00042 -0.00097 0.00310 0.00213 2.14803 D17 0.96094 -0.00026 0.00088 -0.00562 -0.00474 0.95620 D18 3.08796 -0.00032 -0.00109 -0.00674 -0.00780 3.08017 D19 -1.16293 -0.00020 -0.00088 -0.00400 -0.00486 -1.16779 D20 3.12013 0.00004 0.00190 -0.00100 0.00087 3.12100 D21 -1.03603 -0.00001 -0.00007 -0.00212 -0.00219 -1.03822 D22 0.99626 0.00010 0.00014 0.00062 0.00074 0.99701 D23 -1.07999 0.00006 -0.00103 0.00014 -0.00093 -1.08092 D24 1.04703 0.00000 -0.00300 -0.00097 -0.00399 1.04304 D25 3.07932 0.00012 -0.00279 0.00176 -0.00105 3.07827 D26 -0.94718 0.00020 -0.00158 0.00402 0.00245 -0.94474 D27 -3.10907 0.00044 0.01068 0.00451 0.01506 -3.09401 D28 1.09868 -0.00034 0.00228 -0.00147 0.00083 1.09950 D29 -3.10157 0.00000 -0.00088 -0.00104 -0.00189 -3.10346 D30 1.01973 0.00024 0.01138 -0.00055 0.01072 1.03045 D31 -1.05571 -0.00053 0.00298 -0.00652 -0.00351 -1.05922 D32 1.08281 0.00008 0.00184 -0.00076 0.00111 1.08392 D33 -1.07908 0.00031 0.01410 -0.00027 0.01373 -1.06535 D34 3.12867 -0.00046 0.00570 -0.00625 -0.00051 3.12816 D35 -0.96041 0.00027 -0.00090 0.00549 0.00459 -0.95582 D36 1.16354 0.00020 0.00085 0.00387 0.00470 1.16824 D37 -3.08741 0.00032 0.00105 0.00663 0.00765 -3.07975 D38 -3.11954 -0.00005 -0.00191 0.00078 -0.00110 -3.12064 D39 -0.99559 -0.00011 -0.00016 -0.00084 -0.00100 -0.99658 D40 1.03665 0.00001 0.00004 0.00192 0.00196 1.03861 D41 1.08042 -0.00006 0.00102 -0.00026 0.00080 1.08122 D42 -3.07882 -0.00012 0.00277 -0.00188 0.00091 -3.07791 D43 -1.04658 0.00000 0.00297 0.00088 0.00386 -1.04271 D44 0.94802 -0.00020 0.00155 -0.00429 -0.00275 0.94527 D45 3.10991 -0.00043 -0.01070 -0.00478 -0.01535 3.09456 D46 -1.09769 0.00033 -0.00230 0.00112 -0.00120 -1.09889 D47 3.10236 -0.00001 0.00085 0.00073 0.00156 3.10392 D48 -1.01893 -0.00024 -0.01140 0.00025 -0.01104 -1.02998 D49 1.05665 0.00053 -0.00300 0.00614 0.00311 1.05976 D50 -1.08204 -0.00008 -0.00186 0.00047 -0.00142 -1.08346 D51 1.07985 -0.00031 -0.01411 -0.00001 -0.01402 1.06584 D52 -3.12774 0.00046 -0.00571 0.00588 0.00013 -3.12761 D53 -0.00037 0.00000 0.00000 0.00011 0.00011 -0.00026 D54 -2.10655 0.00021 -0.00057 0.00332 0.00276 -2.10379 D55 2.11392 -0.00015 -0.00326 -0.00132 -0.00458 2.10934 D56 -2.11473 0.00015 0.00327 0.00155 0.00481 -2.10992 D57 2.06228 0.00036 0.00270 0.00475 0.00746 2.06974 D58 -0.00044 0.00000 0.00000 0.00012 0.00012 -0.00032 D59 2.10574 -0.00021 0.00057 -0.00310 -0.00255 2.10319 D60 -0.00044 0.00000 0.00000 0.00010 0.00010 -0.00034 D61 -2.06316 -0.00036 -0.00270 -0.00453 -0.00724 -2.07040 D62 -0.00057 0.00000 0.00001 0.00020 0.00021 -0.00036 D63 -2.13368 0.00034 0.01352 -0.00062 0.01284 -2.12084 D64 2.13830 -0.00012 0.00729 -0.00725 0.00002 2.13832 D65 2.13239 -0.00034 -0.01350 0.00107 -0.01236 2.12002 D66 -0.00072 0.00000 0.00001 0.00025 0.00026 -0.00046 D67 -2.01193 -0.00046 -0.00622 -0.00638 -0.01255 -2.02448 D68 -2.13970 0.00012 -0.00726 0.00769 0.00046 -2.13925 D69 2.01037 0.00046 0.00625 0.00688 0.01308 2.02345 D70 -0.00084 0.00000 0.00002 0.00025 0.00027 -0.00057 D71 -1.84342 -0.00018 -0.00537 -0.00022 -0.00559 -1.84902 D72 0.24642 -0.00013 -0.00250 -0.00238 -0.00482 0.24160 D73 2.33096 -0.00029 -0.00497 -0.00217 -0.00729 2.32368 D74 1.84462 0.00018 0.00535 -0.00012 0.00523 1.84985 D75 -0.24504 0.00013 0.00246 0.00196 0.00437 -0.24066 D76 -2.32957 0.00029 0.00493 0.00172 0.00680 -2.32276 D77 0.40959 -0.00005 -0.00296 -0.00343 -0.00638 0.40321 D78 -1.69113 -0.00109 -0.00822 -0.01042 -0.01870 -1.70983 D79 2.44883 0.00119 0.00393 0.00712 0.01117 2.45999 D80 -0.41016 0.00005 0.00298 0.00359 0.00656 -0.40360 D81 1.69049 0.00109 0.00825 0.01057 0.01889 1.70937 D82 -2.44945 -0.00119 -0.00391 -0.00693 -0.01096 -2.46041 Item Value Threshold Converged? Maximum Force 0.005056 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.029701 0.001800 NO RMS Displacement 0.007215 0.001200 NO Predicted change in Energy=-3.579841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621985 -0.668247 1.487064 2 1 0 -0.553237 -1.279071 2.383857 3 6 0 -0.622142 0.669955 1.486298 4 6 0 -0.729052 -1.294249 0.114501 5 1 0 -0.709134 -2.386649 0.149027 6 6 0 -0.729305 1.294359 0.113014 7 1 0 -0.709680 2.386803 0.146307 8 1 0 -0.553484 1.281814 2.382387 9 6 0 -2.036906 -0.778841 -0.554451 10 6 0 -2.036948 0.777901 -0.555546 11 1 0 -2.898581 1.171564 -0.009339 12 1 0 -2.104531 1.168248 -1.578769 13 1 0 -2.104794 -1.170637 -1.577100 14 1 0 -2.898339 -1.171762 -0.007397 15 6 0 0.433536 -0.776064 -0.765501 16 6 0 0.433568 0.775425 -0.766142 17 1 0 0.334425 1.186584 -1.777235 18 1 0 0.333912 -1.188082 -1.776191 19 6 0 2.334190 -0.000032 0.280908 20 8 0 1.726573 1.143855 -0.286299 21 8 0 1.726795 -1.144102 -0.286090 22 1 0 2.212580 0.000119 1.372399 23 1 0 3.397811 0.000017 0.019110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087230 0.000000 3 C 1.338202 2.146872 0.000000 4 C 1.512372 2.276206 2.398198 0.000000 5 H 2.179643 2.499099 3.337467 1.093127 0.000000 6 C 2.398198 3.436607 1.512373 2.588609 3.681240 7 H 3.337461 4.297643 2.179634 3.681240 4.773452 8 H 2.146866 2.560885 1.087226 3.436601 4.297644 9 C 2.486367 3.329439 2.874930 1.556800 2.200661 10 C 2.875017 3.882348 2.486455 2.540347 3.503411 11 H 3.287402 4.151341 2.769605 3.286705 4.180865 12 H 3.869107 4.909001 3.440990 3.289833 4.191623 13 H 3.440962 4.255381 3.869165 2.183910 2.531021 14 H 2.769247 3.350987 3.286961 2.176159 2.508592 15 C 2.489940 3.338442 2.876809 1.547427 2.176245 16 C 2.876685 3.888088 2.489806 2.531949 3.484539 17 H 3.874373 4.917529 3.439851 3.296086 4.191360 18 H 3.439883 4.254563 3.874296 2.171607 2.496191 19 C 3.261946 3.794149 3.262169 3.329585 3.869774 20 O 3.456045 4.265892 2.980460 3.483544 4.311222 21 O 2.981154 3.513599 3.456829 2.492830 2.768935 22 H 2.914553 3.210781 2.915014 3.451216 3.966070 23 H 4.331307 4.779003 4.331452 4.326109 4.751847 6 7 8 9 10 6 C 0.000000 7 H 1.093127 0.000000 8 H 2.276208 2.499090 0.000000 9 C 2.540372 3.503411 3.882249 0.000000 10 C 1.556803 2.200638 3.329571 1.556742 0.000000 11 H 2.176191 2.508450 3.351415 2.200843 1.093492 12 H 2.183869 2.531082 4.255515 2.201126 1.097235 13 H 3.290086 4.191879 4.909034 1.097234 2.201130 14 H 3.286482 4.180579 4.150837 1.093491 2.200829 15 C 2.531925 3.484547 3.888222 2.479442 2.926121 16 C 1.547412 2.176263 3.338254 2.926397 2.479477 17 H 2.171677 2.496136 4.254399 3.313806 2.698695 18 H 3.295761 4.191048 4.917482 2.698315 3.313010 19 C 3.329960 3.870431 3.794470 4.517837 4.517929 20 O 2.492676 2.769006 3.512774 4.234671 3.790845 21 O 3.483935 4.311689 4.266792 3.790895 4.234674 22 H 3.451926 3.967261 3.211531 4.730504 4.730794 23 H 4.326340 4.752305 4.779207 5.520121 5.520139 11 12 13 14 15 11 H 0.000000 12 H 1.758874 0.000000 13 H 2.928119 2.338886 0.000000 14 H 2.343327 2.928308 1.758887 0.000000 15 C 3.932943 3.299021 2.693974 3.439868 0.000000 16 C 3.439898 2.693812 3.299711 3.933044 1.551489 17 H 3.684835 2.447086 3.397990 4.375487 2.210298 18 H 4.374780 3.396656 2.446880 3.684608 1.095982 19 C 5.370174 4.952325 4.952483 5.369863 2.304275 20 O 4.633521 4.043319 4.658584 5.179737 2.363824 21 O 5.180058 4.658009 4.043326 4.633605 1.427517 22 H 5.422679 5.358299 5.358165 5.422051 2.887572 23 H 6.404520 5.847542 5.847818 6.404316 3.163043 16 17 18 19 20 16 C 0.000000 17 H 1.095989 0.000000 18 H 2.210314 2.374667 0.000000 19 C 2.304346 3.105330 3.105516 0.000000 20 O 1.427533 2.040292 3.097936 1.414001 0.000000 21 O 2.363782 3.097468 2.040210 1.413970 2.287956 22 H 2.887791 3.854265 3.854197 1.098244 2.072586 23 H 3.163007 3.744213 3.744618 1.095367 2.048091 21 22 23 21 O 0.000000 22 H 2.072634 0.000000 23 H 2.048035 1.798933 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 -0.629746 -0.668495 1.480974 2 1 0 -0.566250 -1.279470 2.378051 3 6 0 -0.629935 0.669707 1.480435 4 6 0 -0.728732 -1.294265 0.107699 5 1 0 -0.708989 -2.386670 0.142154 6 6 0 -0.729045 1.294344 0.106653 7 1 0 -0.709646 2.386782 0.140247 8 1 0 -0.566558 1.281414 2.377017 9 6 0 -2.032649 -0.778776 -0.568837 10 6 0 -2.032726 0.777966 -0.569666 11 1 0 -2.897562 1.171514 -0.028461 12 1 0 -2.094308 1.168487 -1.593201 13 1 0 -2.094518 -1.170399 -1.591933 14 1 0 -2.897269 -1.171813 -0.026919 15 6 0 0.438991 -0.775900 -0.765371 16 6 0 0.438985 0.775589 -0.765746 17 1 0 0.345772 1.186919 -1.777335 18 1 0 0.345315 -1.187748 -1.776699 19 6 0 2.333444 0.000002 0.292317 20 8 0 1.729139 1.143970 -0.278254 21 8 0 1.729421 -1.143986 -0.278435 22 1 0 2.205426 -0.000037 1.383074 23 1 0 3.398585 0.000123 0.036771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387746 1.1641925 1.0614547 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 675.1306943963 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\product_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000127 0.000019 Ang= -0.02 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) = -500.585669834 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000151467 -0.001026738 -0.000225633 2 1 0.000027937 0.000410250 -0.000183201 3 6 -0.000158892 0.001025511 -0.000227677 4 6 -0.000288888 0.000621580 0.000757292 5 1 0.000007386 -0.000485983 0.000035906 6 6 -0.000292386 -0.000621422 0.000759116 7 1 0.000011046 0.000485564 0.000035054 8 1 0.000025534 -0.000408962 -0.000181322 9 6 0.000024166 0.000312489 -0.000027057 10 6 0.000025319 -0.000311060 -0.000024788 11 1 -0.000459974 -0.000083319 0.000175684 12 1 -0.000017571 -0.000056695 -0.000165673 13 1 -0.000016399 0.000056437 -0.000164987 14 1 -0.000460951 0.000082175 0.000174422 15 6 0.001296644 -0.001185026 0.000407592 16 6 0.001295380 0.001187903 0.000413306 17 1 0.000101125 0.000153578 -0.000570484 18 1 0.000102836 -0.000151895 -0.000572727 19 6 0.000248953 0.000009997 -0.000775845 20 8 -0.001064987 -0.000989078 -0.000145185 21 8 -0.001070858 0.000978685 -0.000132074 22 1 0.000110707 -0.000003527 0.000759696 23 1 0.000705340 -0.000000464 -0.000121413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296644 RMS 0.000528020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841877 RMS 0.000255065 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= 8.62D-02 DXNew= 8.4853D-01 2.5860D-01 Trust test= 1.06D+00 RLast= 8.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01268 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08305 Eigenvalues --- 0.08388 0.08823 0.09077 0.09865 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14947 0.16000 Eigenvalues --- 0.16847 0.18518 0.20507 0.23415 0.24228 Eigenvalues --- 0.25540 0.25598 0.27294 0.27648 0.28066 Eigenvalues --- 0.30088 0.32568 0.32902 0.33023 0.33093 Eigenvalues --- 0.33183 0.33193 0.33356 0.33379 0.33848 Eigenvalues --- 0.34074 0.35487 0.35884 0.36216 0.36473 Eigenvalues --- 0.37850 0.39042 0.51522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.22239733D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07313 -0.07313 Iteration 1 RMS(Cart)= 0.00582125 RMS(Int)= 0.00002480 Iteration 2 RMS(Cart)= 0.00002939 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05457 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R2 2.52883 0.00034 0.00032 0.00050 0.00081 2.52965 R3 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R4 2.85797 -0.00049 -0.00015 -0.00170 -0.00184 2.85613 R5 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R6 2.06571 0.00049 -0.00003 0.00126 0.00124 2.06695 R7 2.94193 0.00045 -0.00002 0.00166 0.00164 2.94357 R8 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R9 2.06571 0.00049 -0.00003 0.00126 0.00124 2.06695 R10 2.94193 0.00045 -0.00002 0.00164 0.00163 2.94356 R11 2.92418 0.00084 -0.00007 0.00329 0.00322 2.92741 R12 2.94182 -0.00027 0.00037 -0.00131 -0.00093 2.94088 R13 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R14 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R15 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R16 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R17 2.93189 0.00063 0.00018 0.00269 0.00287 2.93476 R18 2.07111 0.00058 0.00007 0.00161 0.00168 2.07279 R19 2.69762 -0.00072 -0.00115 -0.00205 -0.00321 2.69441 R20 2.07112 0.00057 0.00008 0.00160 0.00168 2.07280 R21 2.69765 -0.00073 -0.00115 -0.00206 -0.00322 2.69443 R22 2.67207 -0.00006 -0.00111 -0.00046 -0.00156 2.67051 R23 2.67202 -0.00005 -0.00110 -0.00044 -0.00154 2.67047 R24 2.07538 0.00074 0.00053 0.00219 0.00272 2.07810 R25 2.06994 0.00071 0.00036 0.00208 0.00244 2.07238 A1 2.16796 -0.00028 -0.00094 -0.00191 -0.00285 2.16510 A2 2.11825 0.00021 0.00081 0.00182 0.00262 2.12088 A3 1.99697 0.00007 0.00013 0.00010 0.00023 1.99721 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00094 -0.00191 -0.00284 2.16511 A6 2.11826 0.00021 0.00081 0.00181 0.00262 2.12088 A7 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96446 A8 1.88853 -0.00017 0.00018 -0.00056 -0.00038 1.88814 A9 1.90109 0.00010 -0.00010 0.00039 0.00029 1.90138 A10 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A11 1.91656 -0.00010 0.00014 -0.00033 -0.00019 1.91637 A12 1.85036 0.00011 -0.00049 0.00116 0.00067 1.85103 A13 1.96457 0.00001 0.00023 -0.00035 -0.00012 1.96445 A14 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A15 1.90095 0.00010 -0.00010 0.00045 0.00035 1.90130 A16 1.93874 0.00006 0.00000 -0.00018 -0.00018 1.93856 A17 1.91661 -0.00010 0.00013 -0.00035 -0.00022 1.91639 A18 1.85041 0.00011 -0.00049 0.00115 0.00065 1.85106 A19 1.90858 0.00005 0.00010 -0.00002 0.00007 1.90865 A20 1.91160 0.00001 -0.00028 0.00044 0.00015 1.91176 A21 1.90485 0.00016 -0.00025 0.00208 0.00183 1.90669 A22 1.93523 -0.00003 -0.00009 -0.00095 -0.00103 1.93419 A23 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A24 1.86422 0.00004 0.00043 0.00049 0.00092 1.86513 A25 1.90860 0.00005 0.00009 -0.00004 0.00005 1.90865 A26 1.90489 0.00016 -0.00025 0.00208 0.00184 1.90673 A27 1.91155 0.00001 -0.00028 0.00045 0.00017 1.91172 A28 1.93872 -0.00022 0.00009 -0.00196 -0.00188 1.93684 A29 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A30 1.86419 0.00004 0.00043 0.00050 0.00093 1.86512 A31 1.91253 -0.00016 0.00013 -0.00097 -0.00083 1.91169 A32 1.90736 0.00001 -0.00051 0.00032 -0.00020 1.90716 A33 1.98594 0.00043 0.00001 0.00316 0.00317 1.98912 A34 1.95579 0.00007 -0.00054 -0.00083 -0.00137 1.95442 A35 1.83168 -0.00025 -0.00017 -0.00077 -0.00095 1.83073 A36 1.87039 -0.00010 0.00110 -0.00093 0.00017 1.87055 A37 1.91251 -0.00016 0.00014 -0.00095 -0.00081 1.91171 A38 1.90747 0.00001 -0.00052 0.00029 -0.00024 1.90723 A39 1.98575 0.00044 0.00001 0.00322 0.00323 1.98899 A40 1.95576 0.00007 -0.00054 -0.00083 -0.00137 1.95440 A41 1.83172 -0.00026 -0.00017 -0.00079 -0.00097 1.83074 A42 1.87047 -0.00010 0.00109 -0.00096 0.00014 1.87061 A43 1.88505 -0.00062 0.00031 -0.00110 -0.00083 1.88423 A44 1.92941 0.00011 0.00039 0.00009 0.00049 1.92990 A45 1.89795 0.00027 0.00065 0.00135 0.00200 1.89995 A46 1.92952 0.00011 0.00039 0.00004 0.00044 1.92996 A47 1.89791 0.00027 0.00065 0.00134 0.00199 1.89990 A48 1.92310 -0.00013 -0.00230 -0.00166 -0.00396 1.91913 A49 1.89154 0.00063 0.00014 0.00442 0.00453 1.89606 A50 1.89150 0.00062 0.00014 0.00443 0.00454 1.89604 D1 -3.14021 0.00001 -0.00005 -0.00141 -0.00147 3.14151 D2 0.00006 0.00000 -0.00001 -0.00002 -0.00004 0.00002 D3 -0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00007 D4 3.14023 -0.00001 0.00005 0.00135 0.00139 -3.14156 D5 -0.01831 0.00002 0.00012 0.00187 0.00199 -0.01632 D6 2.13092 -0.00002 0.00039 0.00097 0.00137 2.13229 D7 -2.14821 0.00007 -0.00014 0.00225 0.00211 -2.14611 D8 3.12466 0.00003 0.00007 0.00054 0.00060 3.12526 D9 -1.00930 -0.00001 0.00034 -0.00036 -0.00002 -1.00932 D10 0.99475 0.00008 -0.00020 0.00092 0.00072 0.99547 D11 -3.12470 -0.00003 -0.00006 -0.00044 -0.00050 -3.12519 D12 1.00925 0.00001 -0.00034 0.00046 0.00012 1.00937 D13 -0.99484 -0.00008 0.00019 -0.00080 -0.00061 -0.99545 D14 0.01818 -0.00002 -0.00010 -0.00178 -0.00188 0.01630 D15 -2.13106 0.00002 -0.00038 -0.00088 -0.00127 -2.13233 D16 2.14803 -0.00007 0.00016 -0.00215 -0.00199 2.14604 D17 0.95620 -0.00001 -0.00035 0.00021 -0.00014 0.95607 D18 3.08017 -0.00001 -0.00057 -0.00070 -0.00127 3.07889 D19 -1.16779 0.00012 -0.00036 0.00132 0.00097 -1.16682 D20 3.12100 -0.00008 0.00006 -0.00076 -0.00070 3.12030 D21 -1.03822 -0.00008 -0.00016 -0.00167 -0.00183 -1.04006 D22 0.99701 0.00006 0.00005 0.00035 0.00041 0.99742 D23 -1.08092 -0.00010 -0.00007 -0.00057 -0.00064 -1.08156 D24 1.04304 -0.00010 -0.00029 -0.00148 -0.00177 1.04127 D25 3.07827 0.00004 -0.00008 0.00055 0.00047 3.07874 D26 -0.94474 0.00005 0.00018 -0.00033 -0.00015 -0.94489 D27 -3.09401 0.00006 0.00110 0.00113 0.00223 -3.09178 D28 1.09950 -0.00010 0.00006 0.00002 0.00007 1.09957 D29 -3.10346 0.00004 -0.00014 0.00007 -0.00007 -3.10353 D30 1.03045 0.00005 0.00078 0.00153 0.00231 1.03276 D31 -1.05922 -0.00012 -0.00026 0.00042 0.00015 -1.05907 D32 1.08392 -0.00004 0.00008 -0.00019 -0.00010 1.08382 D33 -1.06535 -0.00003 0.00100 0.00127 0.00227 -1.06308 D34 3.12816 -0.00019 -0.00004 0.00016 0.00012 3.12828 D35 -0.95582 0.00001 0.00034 -0.00036 -0.00002 -0.95584 D36 1.16824 -0.00012 0.00034 -0.00149 -0.00115 1.16709 D37 -3.07975 0.00001 0.00056 0.00055 0.00111 -3.07864 D38 -3.12064 0.00008 -0.00008 0.00062 0.00054 -3.12009 D39 -0.99658 -0.00006 -0.00007 -0.00051 -0.00058 -0.99717 D40 1.03861 0.00008 0.00014 0.00153 0.00168 1.04029 D41 1.08122 0.00010 0.00006 0.00045 0.00051 1.08173 D42 -3.07791 -0.00004 0.00007 -0.00068 -0.00062 -3.07853 D43 -1.04271 0.00010 0.00028 0.00136 0.00164 -1.04107 D44 0.94527 -0.00005 -0.00020 0.00015 -0.00006 0.94521 D45 3.09456 -0.00006 -0.00112 -0.00132 -0.00244 3.09212 D46 -1.09889 0.00010 -0.00009 -0.00022 -0.00030 -1.09919 D47 3.10392 -0.00004 0.00011 -0.00023 -0.00012 3.10380 D48 -1.02998 -0.00005 -0.00081 -0.00169 -0.00250 -1.03248 D49 1.05976 0.00012 0.00023 -0.00060 -0.00037 1.05940 D50 -1.08346 0.00004 -0.00010 0.00004 -0.00007 -1.08353 D51 1.06584 0.00003 -0.00103 -0.00143 -0.00245 1.06338 D52 -3.12761 0.00020 0.00001 -0.00034 -0.00032 -3.12793 D53 -0.00026 0.00000 0.00001 0.00009 0.00010 -0.00016 D54 -2.10379 -0.00009 0.00020 -0.00123 -0.00103 -2.10482 D55 2.10934 0.00002 -0.00034 0.00002 -0.00032 2.10902 D56 -2.10992 -0.00002 0.00035 0.00017 0.00052 -2.10940 D57 2.06974 -0.00011 0.00055 -0.00116 -0.00061 2.06913 D58 -0.00032 0.00000 0.00001 0.00010 0.00010 -0.00021 D59 2.10319 0.00009 -0.00019 0.00143 0.00124 2.10443 D60 -0.00034 0.00000 0.00001 0.00011 0.00011 -0.00022 D61 -2.07040 0.00011 -0.00053 0.00136 0.00083 -2.06957 D62 -0.00036 0.00000 0.00002 0.00011 0.00013 -0.00023 D63 -2.12084 0.00005 0.00094 0.00096 0.00190 -2.11894 D64 2.13832 0.00028 0.00000 0.00297 0.00297 2.14129 D65 2.12002 -0.00005 -0.00090 -0.00071 -0.00161 2.11841 D66 -0.00046 0.00000 0.00002 0.00014 0.00016 -0.00030 D67 -2.02448 0.00024 -0.00092 0.00215 0.00123 -2.02325 D68 -2.13925 -0.00028 0.00003 -0.00267 -0.00264 -2.14189 D69 2.02345 -0.00023 0.00096 -0.00183 -0.00087 2.02258 D70 -0.00057 0.00000 0.00002 0.00018 0.00020 -0.00037 D71 -1.84902 0.00004 -0.00041 -0.00773 -0.00814 -1.85716 D72 0.24160 -0.00008 -0.00035 -0.00766 -0.00802 0.23358 D73 2.32368 -0.00018 -0.00053 -0.00945 -0.01000 2.31368 D74 1.84985 -0.00005 0.00038 0.00748 0.00786 1.85772 D75 -0.24066 0.00007 0.00032 0.00736 0.00769 -0.23297 D76 -2.32276 0.00017 0.00050 0.00918 0.00969 -2.31308 D77 0.40321 -0.00028 -0.00047 -0.01320 -0.01367 0.38954 D78 -1.70983 -0.00008 -0.00137 -0.01262 -0.01398 -1.72382 D79 2.45999 -0.00017 0.00082 -0.01149 -0.01067 2.44932 D80 -0.40360 0.00028 0.00048 0.01333 0.01381 -0.38980 D81 1.70937 0.00009 0.00138 0.01277 0.01415 1.72353 D82 -2.46041 0.00017 -0.00080 0.01160 0.01080 -2.44961 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045947 0.001800 NO RMS Displacement 0.005821 0.001200 NO Predicted change in Energy=-3.118824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628254 -0.668493 1.488427 2 1 0 -0.560525 -1.276512 2.386665 3 6 0 -0.628406 0.670139 1.487678 4 6 0 -0.731564 -1.294393 0.116605 5 1 0 -0.712308 -2.387444 0.151630 6 6 0 -0.731762 1.294473 0.115145 7 1 0 -0.712684 2.387565 0.148948 8 1 0 -0.560796 1.279180 2.385229 9 6 0 -2.038494 -0.778560 -0.555845 10 6 0 -2.038543 0.777687 -0.556848 11 1 0 -2.903072 1.169575 -0.012959 12 1 0 -2.103357 1.167085 -1.580753 13 1 0 -2.103502 -1.169283 -1.579231 14 1 0 -2.902880 -1.169789 -0.011256 15 6 0 0.435096 -0.776872 -0.761377 16 6 0 0.435092 0.776133 -0.762089 17 1 0 0.336723 1.186187 -1.774669 18 1 0 0.336423 -1.187881 -1.773534 19 6 0 2.342552 0.000037 0.275760 20 8 0 1.726960 1.142833 -0.282922 21 8 0 1.727136 -1.143108 -0.282350 22 1 0 2.236894 0.000334 1.370354 23 1 0 3.404542 0.000014 0.002204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086787 0.000000 3 C 1.338633 2.145283 0.000000 4 C 1.511396 2.276564 2.397888 0.000000 5 H 2.179193 2.500518 3.337796 1.093782 0.000000 6 C 2.397885 3.434980 1.511397 2.588866 3.682149 7 H 3.337788 4.296044 2.179186 3.682149 4.775010 8 H 2.145282 2.555693 1.086785 3.434981 4.296051 9 C 2.485948 3.330272 2.874554 1.557671 2.201772 10 C 2.874631 3.881822 2.485988 2.540719 3.504126 11 H 3.287469 4.150791 2.770460 3.286848 4.180780 12 H 3.868480 4.908350 3.440596 3.289637 4.191759 13 H 3.440592 4.256831 3.868503 2.184886 2.532829 14 H 2.770247 3.353810 3.287152 2.178643 2.511538 15 C 2.490798 3.339321 2.878042 1.549121 2.178086 16 C 2.877929 3.888349 2.490726 2.533825 3.487067 17 H 3.875412 4.917992 3.441030 3.297186 4.193082 18 H 3.441040 4.256715 3.875388 2.173607 2.499009 19 C 3.277680 3.809640 3.277862 3.339322 3.879129 20 O 3.459135 4.267612 2.984328 3.484829 4.312972 21 O 2.984757 3.517788 3.459688 2.495447 2.772651 22 H 2.944545 3.238638 2.944886 3.472744 3.985544 23 H 4.349622 4.799680 4.349756 4.335430 4.761380 6 7 8 9 10 6 C 0.000000 7 H 1.093781 0.000000 8 H 2.276564 2.500508 0.000000 9 C 2.540717 3.504120 3.881727 0.000000 10 C 1.557664 2.201762 3.330322 1.556248 0.000000 11 H 2.178668 2.511477 3.354039 2.199420 1.093984 12 H 2.184850 2.532866 4.256885 2.200040 1.097366 13 H 3.289783 4.191915 4.908346 1.097365 2.200041 14 H 3.286687 4.180597 4.150415 1.093983 2.199412 15 C 2.533835 3.487084 3.888480 2.482114 2.928716 16 C 1.549118 2.178094 3.339231 2.928863 2.482136 17 H 2.173657 2.498973 4.256635 3.314728 2.700343 18 H 3.297000 4.192896 4.917998 2.700100 3.314249 19 C 3.339577 3.879541 3.809921 4.526737 4.526806 20 O 2.495350 2.772676 3.517307 4.236141 3.793070 21 O 3.485108 4.313280 4.268265 3.793107 4.236170 22 H 3.473221 3.986316 3.239211 4.753511 4.753709 23 H 4.335597 4.761669 4.799894 5.526685 5.526707 11 12 13 14 15 11 H 0.000000 12 H 1.759979 0.000000 13 H 2.926222 2.336368 0.000000 14 H 2.339364 2.926352 1.759986 0.000000 15 C 3.936006 3.300619 2.695802 3.443711 0.000000 16 C 3.443738 2.695696 3.301034 3.936041 1.553006 17 H 3.687841 2.447848 3.397225 4.376674 2.211343 18 H 4.376248 3.396403 2.447719 3.687686 1.096871 19 C 5.382170 4.957292 4.957388 5.381954 2.305999 20 O 4.637973 4.044290 4.658191 5.182417 2.362859 21 O 5.182653 4.657844 4.044301 4.638022 1.425820 22 H 5.449764 5.376627 5.376532 5.449340 2.897379 23 H 6.415146 5.848484 5.848653 6.414998 3.162945 16 17 18 19 20 16 C 0.000000 17 H 1.096876 0.000000 18 H 2.211359 2.374068 0.000000 19 C 2.306048 3.103959 3.104079 0.000000 20 O 1.425831 2.039595 3.096409 1.413174 0.000000 21 O 2.362840 3.096106 2.039538 1.413154 2.285941 22 H 2.897528 3.861097 3.861047 1.099682 2.073321 23 H 3.162932 3.738422 3.738676 1.096657 2.049784 21 22 23 21 O 0.000000 22 H 2.073342 0.000000 23 H 2.049730 1.798677 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 -0.636733 -0.668913 1.480647 2 1 0 -0.575005 -1.277194 2.379139 3 6 0 -0.636907 0.669720 1.480289 4 6 0 -0.730847 -1.294412 0.107981 5 1 0 -0.711803 -2.387473 0.142813 6 6 0 -0.731088 1.294454 0.107278 7 1 0 -0.712258 2.387537 0.141529 8 1 0 -0.575318 1.278499 2.378451 9 6 0 -2.033258 -0.778406 -0.573050 10 6 0 -2.033331 0.777842 -0.573597 11 1 0 -2.901489 1.169554 -0.035392 12 1 0 -2.091298 1.167539 -1.597799 13 1 0 -2.091407 -1.168829 -1.596963 14 1 0 -2.901261 -1.169809 -0.034373 15 6 0 0.441652 -0.776612 -0.762022 16 6 0 0.441622 0.776393 -0.762279 17 1 0 0.350025 1.186742 -1.775374 18 1 0 0.349764 -1.187326 -1.774937 19 6 0 2.342109 0.000027 0.288085 20 8 0 1.730247 1.142976 -0.274369 21 8 0 1.730465 -1.142965 -0.274466 22 1 0 2.229128 0.000001 1.381948 23 1 0 3.405907 0.000103 0.021643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400904 1.1612030 1.0588911 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 674.8116411239 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\product_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000679 0.000005 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) = -500.585700788 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000130669 -0.000140898 -0.000072062 2 1 -0.000002810 0.000024515 -0.000077349 3 6 0.000132513 0.000140156 -0.000074438 4 6 -0.000093876 -0.000002943 0.000340657 5 1 -0.000005492 -0.000090666 -0.000028754 6 6 -0.000095131 0.000001818 0.000342364 7 1 -0.000004408 0.000090631 -0.000029396 8 1 -0.000002564 -0.000024259 -0.000076521 9 6 0.000252002 0.000135710 -0.000055861 10 6 0.000252211 -0.000135801 -0.000058099 11 1 -0.000018945 0.000070213 0.000044679 12 1 -0.000039396 0.000046622 -0.000024742 13 1 -0.000037831 -0.000047367 -0.000024263 14 1 -0.000019992 -0.000070501 0.000043523 15 6 0.000246726 -0.000264067 -0.000248432 16 6 0.000248776 0.000265526 -0.000243986 17 1 0.000013662 0.000034790 -0.000066997 18 1 0.000014879 -0.000032658 -0.000069193 19 6 0.000251946 0.000004648 0.000266388 20 8 -0.000522836 0.000191694 0.000159701 21 8 -0.000528691 -0.000197770 0.000166947 22 1 -0.000111236 -0.000000887 0.000057524 23 1 -0.000060176 0.000001495 -0.000271693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528691 RMS 0.000164481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383911 RMS 0.000088301 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= -3.10D-05 DEPred=-3.12D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 8.4853D-01 1.2700D-01 Trust test= 9.92D-01 RLast= 4.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01043 0.01164 0.01621 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04609 0.04834 0.04886 Eigenvalues --- 0.04944 0.05005 0.05549 0.06534 0.06854 Eigenvalues --- 0.07467 0.07565 0.07737 0.07812 0.08230 Eigenvalues --- 0.08375 0.08839 0.09669 0.10131 0.10209 Eigenvalues --- 0.11744 0.12147 0.12402 0.15084 0.16000 Eigenvalues --- 0.16866 0.18519 0.21766 0.23578 0.24237 Eigenvalues --- 0.25356 0.25541 0.27288 0.28068 0.28769 Eigenvalues --- 0.29827 0.32493 0.32902 0.33023 0.33090 Eigenvalues --- 0.33192 0.33194 0.33348 0.33379 0.33766 Eigenvalues --- 0.33934 0.34900 0.35904 0.36216 0.36249 Eigenvalues --- 0.37213 0.39070 0.51358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.01946754D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98712 0.03231 -0.01943 Iteration 1 RMS(Cart)= 0.00128064 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.85613 -0.00012 -0.00002 -0.00064 -0.00065 2.85547 R4 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85547 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R6 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R7 2.94357 -0.00012 -0.00003 -0.00026 -0.00029 2.94328 R8 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R9 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R10 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R11 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R12 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06758 R15 2.06733 0.00006 -0.00007 0.00032 0.00025 2.06758 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.93476 0.00025 0.00001 0.00176 0.00178 2.93653 R18 2.07279 0.00007 0.00000 0.00037 0.00037 2.07315 R19 2.69441 -0.00038 -0.00027 -0.00112 -0.00138 2.69303 R20 2.07280 0.00007 0.00000 0.00036 0.00036 2.07316 R21 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R22 2.67051 0.00021 -0.00027 0.00042 0.00014 2.67065 R23 2.67047 0.00022 -0.00027 0.00043 0.00016 2.67063 R24 2.07810 0.00007 0.00011 0.00041 0.00052 2.07862 R25 2.07238 0.00001 0.00006 0.00025 0.00031 2.07269 A1 2.16510 0.00001 -0.00021 -0.00022 -0.00044 2.16467 A2 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A3 1.99721 0.00003 0.00003 0.00019 0.00022 1.99743 A4 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A5 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A6 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A7 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A8 1.88814 0.00005 0.00005 0.00072 0.00077 1.88892 A9 1.90138 -0.00006 -0.00003 -0.00085 -0.00088 1.90050 A10 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A11 1.91637 0.00002 0.00004 -0.00010 -0.00006 1.91632 A12 1.85103 -0.00005 -0.00014 -0.00005 -0.00019 1.85084 A13 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A14 1.88819 0.00005 0.00005 0.00071 0.00076 1.88895 A15 1.90130 -0.00006 -0.00003 -0.00083 -0.00086 1.90044 A16 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A17 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A18 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A19 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A20 1.91176 0.00000 -0.00008 0.00023 0.00015 1.91191 A21 1.90669 -0.00006 -0.00009 -0.00029 -0.00038 1.90630 A22 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A23 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93677 A24 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86497 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90889 A26 1.90673 -0.00006 -0.00009 -0.00030 -0.00039 1.90633 A27 1.91172 0.00000 -0.00008 0.00025 0.00017 1.91188 A28 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A29 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93439 A30 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A31 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A32 1.90716 0.00010 -0.00013 0.00094 0.00081 1.90797 A33 1.98912 -0.00024 -0.00004 -0.00209 -0.00213 1.98699 A34 1.95442 -0.00002 -0.00013 0.00061 0.00048 1.95491 A35 1.83073 0.00008 -0.00003 0.00007 0.00003 1.83076 A36 1.87055 0.00008 0.00029 0.00067 0.00096 1.87151 A37 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A38 1.90723 0.00010 -0.00013 0.00092 0.00078 1.90801 A39 1.98899 -0.00024 -0.00004 -0.00205 -0.00209 1.98690 A40 1.95440 -0.00002 -0.00012 0.00062 0.00050 1.95489 A41 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A42 1.87061 0.00008 0.00029 0.00065 0.00094 1.87155 A43 1.88423 0.00009 0.00009 0.00054 0.00062 1.88485 A44 1.92990 -0.00005 0.00010 -0.00013 -0.00003 1.92987 A45 1.89995 -0.00009 0.00015 -0.00088 -0.00073 1.89922 A46 1.92996 -0.00005 0.00010 -0.00015 -0.00005 1.92991 A47 1.89990 -0.00009 0.00015 -0.00086 -0.00071 1.89918 A48 1.91913 0.00019 -0.00056 0.00143 0.00087 1.92000 A49 1.89606 -0.00012 -0.00002 0.00094 0.00091 1.89698 A50 1.89604 -0.00012 -0.00002 0.00095 0.00092 1.89696 D1 3.14151 0.00004 0.00000 0.00003 0.00003 3.14154 D2 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D3 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D4 -3.14156 -0.00004 -0.00001 0.00000 -0.00001 -3.14156 D5 -0.01632 -0.00002 0.00001 0.00026 0.00027 -0.01604 D6 2.13229 0.00006 0.00009 0.00093 0.00102 2.13331 D7 -2.14611 0.00000 -0.00006 0.00081 0.00074 -2.14536 D8 3.12526 0.00002 0.00001 0.00025 0.00026 3.12552 D9 -1.00932 0.00010 0.00009 0.00091 0.00100 -1.00831 D10 0.99547 0.00003 -0.00006 0.00079 0.00073 0.99621 D11 -3.12519 -0.00002 -0.00001 -0.00028 -0.00030 -3.12549 D12 1.00937 -0.00010 -0.00009 -0.00095 -0.00105 1.00832 D13 -0.99545 -0.00003 0.00006 -0.00082 -0.00076 -0.99621 D14 0.01630 0.00002 0.00000 -0.00024 -0.00025 0.01605 D15 -2.13233 -0.00006 -0.00008 -0.00091 -0.00100 -2.13333 D16 2.14604 0.00000 0.00007 -0.00078 -0.00072 2.14533 D17 0.95607 -0.00009 -0.00009 -0.00089 -0.00098 0.95508 D18 3.07889 -0.00003 -0.00014 -0.00035 -0.00049 3.07841 D19 -1.16682 -0.00008 -0.00011 -0.00071 -0.00082 -1.16764 D20 3.12030 -0.00002 0.00003 -0.00007 -0.00005 3.12025 D21 -1.04006 0.00004 -0.00002 0.00047 0.00045 -1.03961 D22 0.99742 0.00000 0.00001 0.00011 0.00012 0.99753 D23 -1.08156 -0.00001 -0.00001 -0.00023 -0.00024 -1.08180 D24 1.04127 0.00004 -0.00005 0.00031 0.00026 1.04153 D25 3.07874 0.00000 -0.00003 -0.00005 -0.00008 3.07867 D26 -0.94489 -0.00001 0.00005 -0.00055 -0.00050 -0.94539 D27 -3.09178 -0.00004 0.00026 -0.00178 -0.00151 -3.09329 D28 1.09957 -0.00005 0.00002 -0.00193 -0.00191 1.09766 D29 -3.10353 0.00000 -0.00004 -0.00026 -0.00030 -3.10383 D30 1.03276 -0.00003 0.00018 -0.00149 -0.00131 1.03146 D31 -1.05907 -0.00004 -0.00007 -0.00164 -0.00171 -1.06078 D32 1.08382 -0.00001 0.00002 -0.00016 -0.00013 1.08368 D33 -1.06308 -0.00004 0.00024 -0.00138 -0.00114 -1.06422 D34 3.12828 -0.00005 -0.00001 -0.00154 -0.00155 3.12673 D35 -0.95584 0.00009 0.00009 0.00081 0.00090 -0.95494 D36 1.16709 0.00008 0.00011 0.00061 0.00072 1.16781 D37 -3.07864 0.00004 0.00013 0.00026 0.00039 -3.07825 D38 -3.12009 0.00002 -0.00003 -0.00001 -0.00004 -3.12014 D39 -0.99717 0.00000 -0.00001 -0.00021 -0.00022 -0.99739 D40 1.04029 -0.00004 0.00002 -0.00056 -0.00055 1.03974 D41 1.08173 0.00002 0.00001 0.00016 0.00017 1.08190 D42 -3.07853 0.00000 0.00003 -0.00004 -0.00001 -3.07854 D43 -1.04107 -0.00004 0.00005 -0.00039 -0.00034 -1.04141 D44 0.94521 0.00001 -0.00005 0.00043 0.00038 0.94559 D45 3.09212 0.00004 -0.00027 0.00165 0.00138 3.09351 D46 -1.09919 0.00005 -0.00002 0.00179 0.00177 -1.09742 D47 3.10380 0.00000 0.00003 0.00015 0.00019 3.10398 D48 -1.03248 0.00003 -0.00018 0.00137 0.00119 -1.03128 D49 1.05940 0.00004 0.00007 0.00151 0.00158 1.06097 D50 -1.08353 0.00001 -0.00003 0.00005 0.00002 -1.08351 D51 1.06338 0.00004 -0.00024 0.00127 0.00102 1.06441 D52 -3.12793 0.00005 0.00001 0.00141 0.00141 -3.12652 D53 -0.00016 0.00000 0.00000 0.00006 0.00007 -0.00010 D54 -2.10482 0.00005 0.00007 0.00038 0.00044 -2.10438 D55 2.10902 0.00004 -0.00008 0.00064 0.00056 2.10958 D56 -2.10940 -0.00004 0.00009 -0.00049 -0.00041 -2.10980 D57 2.06913 0.00001 0.00015 -0.00018 -0.00003 2.06910 D58 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D59 2.10443 -0.00005 -0.00007 -0.00023 -0.00029 2.10414 D60 -0.00022 0.00000 0.00000 0.00008 0.00008 -0.00014 D61 -2.06957 -0.00001 -0.00015 0.00035 0.00020 -2.06937 D62 -0.00023 0.00000 0.00000 0.00009 0.00009 -0.00014 D63 -2.11894 -0.00011 0.00023 -0.00133 -0.00110 -2.12005 D64 2.14129 -0.00023 -0.00004 -0.00244 -0.00248 2.13881 D65 2.11841 0.00011 -0.00022 0.00153 0.00131 2.11972 D66 -0.00030 0.00000 0.00000 0.00011 0.00011 -0.00019 D67 -2.02325 -0.00013 -0.00026 -0.00100 -0.00126 -2.02452 D68 -2.14189 0.00023 0.00004 0.00266 0.00270 -2.13918 D69 2.02258 0.00013 0.00027 0.00125 0.00151 2.02409 D70 -0.00037 0.00000 0.00000 0.00013 0.00013 -0.00023 D71 -1.85716 0.00004 0.00000 -0.00204 -0.00204 -1.85920 D72 0.23358 -0.00004 0.00001 -0.00345 -0.00344 0.23014 D73 2.31368 0.00001 -0.00001 -0.00239 -0.00241 2.31128 D74 1.85772 -0.00004 0.00000 0.00184 0.00184 1.85956 D75 -0.23297 0.00004 -0.00001 0.00323 0.00322 -0.22976 D76 -2.31308 -0.00002 0.00001 0.00217 0.00218 -2.31090 D77 0.38954 -0.00005 0.00005 -0.00558 -0.00553 0.38401 D78 -1.72382 -0.00001 -0.00018 -0.00567 -0.00585 -1.72966 D79 2.44932 -0.00016 0.00035 -0.00679 -0.00643 2.44289 D80 -0.38980 0.00005 -0.00005 0.00567 0.00562 -0.38417 D81 1.72353 0.00001 0.00018 0.00577 0.00595 1.72948 D82 -2.44961 0.00016 -0.00035 0.00689 0.00654 -2.44307 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.006102 0.001800 NO RMS Displacement 0.001281 0.001200 NO Predicted change in Energy=-5.113535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627367 -0.668590 1.487750 2 1 0 -0.558741 -1.276145 2.386065 3 6 0 -0.627462 0.670182 1.487006 4 6 0 -0.732044 -1.294643 0.116482 5 1 0 -0.713070 -2.387875 0.151390 6 6 0 -0.732191 1.294694 0.115039 7 1 0 -0.713335 2.387967 0.148735 8 1 0 -0.558919 1.278744 2.384644 9 6 0 -2.038511 -0.778483 -0.556262 10 6 0 -2.038557 0.777643 -0.557204 11 1 0 -2.903151 1.169491 -0.013129 12 1 0 -2.103597 1.167310 -1.581062 13 1 0 -2.103659 -1.169397 -1.579636 14 1 0 -2.903007 -1.169718 -0.011591 15 6 0 0.434890 -0.777373 -0.761468 16 6 0 0.434871 0.776572 -0.762233 17 1 0 0.337762 1.187166 -1.774923 18 1 0 0.337601 -1.188982 -1.773725 19 6 0 2.341748 0.000090 0.276880 20 8 0 1.724799 1.143154 -0.279945 21 8 0 1.724935 -1.143434 -0.279121 22 1 0 2.239482 0.000501 1.372073 23 1 0 3.402796 0.000030 -0.000952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086647 0.000000 3 C 1.338772 2.145044 0.000000 4 C 1.511051 2.276266 2.397876 0.000000 5 H 2.179254 2.500707 3.338100 1.093955 0.000000 6 C 2.397875 3.434655 1.511052 2.589337 3.682799 7 H 3.338096 4.295958 2.179250 3.682798 4.775843 8 H 2.145044 2.554889 1.086646 3.434655 4.295962 9 C 2.486240 3.330867 2.874828 1.557518 2.201752 10 C 2.874872 3.882104 2.486269 2.540708 3.504216 11 H 3.287913 4.151328 2.771007 3.286710 4.180715 12 H 3.868771 4.908681 3.440807 3.289988 4.192171 13 H 3.440800 4.257341 3.868786 2.184910 2.532761 14 H 2.770865 3.354947 3.287725 2.178323 2.511234 15 C 2.489820 3.338119 2.877437 1.549225 2.178266 16 C 2.877371 3.887505 2.489769 2.534514 3.488009 17 H 3.875608 4.917869 3.440801 3.298677 4.194741 18 H 3.440812 4.256158 3.875590 2.174439 2.499464 19 C 3.275512 3.806609 3.275611 3.339200 3.879438 20 O 3.455408 4.263235 2.979757 3.483688 4.312473 21 O 2.980039 3.512265 3.455746 2.493213 2.770892 22 H 2.946164 3.238527 2.946362 3.476186 3.988981 23 H 4.348045 4.797942 4.348115 4.334382 4.760846 6 7 8 9 10 6 C 0.000000 7 H 1.093954 0.000000 8 H 2.276265 2.500701 0.000000 9 C 2.540704 3.504214 3.882049 0.000000 10 C 1.557513 2.201750 3.330901 1.556126 0.000000 11 H 2.178341 2.511209 3.355097 2.199363 1.094114 12 H 2.184889 2.532790 4.257379 2.200127 1.097431 13 H 3.290075 4.192267 4.908680 1.097430 2.200129 14 H 3.286610 4.180608 4.151104 1.094114 2.199360 15 C 2.534522 3.488017 3.887582 2.481899 2.928777 16 C 1.549223 2.178264 3.338058 2.928863 2.481912 17 H 2.174470 2.499437 4.256104 3.315959 2.701378 18 H 3.298565 4.194625 4.917871 2.701228 3.315669 19 C 3.339355 3.879679 3.806769 4.526253 4.526296 20 O 2.493146 2.770889 3.511950 4.234565 3.791217 21 O 3.483863 4.312657 4.263635 3.791243 4.234589 22 H 3.476479 3.989446 3.238867 4.756734 4.756856 23 H 4.334482 4.761007 4.798059 5.524697 5.524711 11 12 13 14 15 11 H 0.000000 12 H 1.760030 0.000000 13 H 2.926351 2.336707 0.000000 14 H 2.339210 2.926431 1.760035 0.000000 15 C 3.936090 3.301127 2.695795 3.443516 0.000000 16 C 3.443535 2.695733 3.301375 3.936107 1.553945 17 H 3.688868 2.449124 3.398833 4.377994 2.212676 18 H 4.377735 3.398334 2.449041 3.688770 1.097065 19 C 5.381502 4.957362 4.957418 5.381368 2.306236 20 O 4.635710 4.043526 4.657701 5.180539 2.363081 21 O 5.180691 4.657493 4.043532 4.635743 1.425089 22 H 5.452705 5.380035 5.379974 5.452443 2.900627 23 H 6.413482 5.846337 5.846439 6.413391 3.160887 16 17 18 19 20 16 C 0.000000 17 H 1.097068 0.000000 18 H 2.212686 2.376149 0.000000 19 C 2.306265 3.104030 3.104107 0.000000 20 O 1.425096 2.039796 3.097508 1.413249 0.000000 21 O 2.363067 3.097316 2.039758 1.413238 2.286588 22 H 2.900719 3.863715 3.863685 1.099957 2.073575 23 H 3.160878 3.735063 3.735224 1.096821 2.049449 21 22 23 21 O 0.000000 22 H 2.073593 0.000000 23 H 2.049416 1.799583 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 -0.633697 -0.669133 1.480229 2 1 0 -0.570015 -1.277036 2.378673 3 6 0 -0.633792 0.669638 1.480004 4 6 0 -0.730824 -1.294655 0.108163 5 1 0 -0.712039 -2.387901 0.142751 6 6 0 -0.730970 1.294682 0.107723 7 1 0 -0.712303 2.387941 0.141946 8 1 0 -0.570193 1.277853 2.378241 9 6 0 -2.033570 -0.778236 -0.571561 10 6 0 -2.033615 0.777890 -0.571901 11 1 0 -2.901191 1.169527 -0.032441 12 1 0 -2.093019 1.167954 -1.595950 13 1 0 -2.093083 -1.168753 -1.595430 14 1 0 -2.901049 -1.169683 -0.031808 15 6 0 0.440923 -0.777044 -0.763150 16 6 0 0.440904 0.776901 -0.763314 17 1 0 0.349369 1.187887 -1.776363 18 1 0 0.349208 -1.188261 -1.776086 19 6 0 2.342035 0.000018 0.285979 20 8 0 1.728157 1.143296 -0.273791 21 8 0 1.728295 -1.143291 -0.273852 22 1 0 2.233743 0.000004 1.380592 23 1 0 3.404596 0.000066 0.013990 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400873 1.1622014 1.0594418 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 674.9021759307 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\product_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000439 0.000009 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) = -500.585707205 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.000025640 0.000098218 0.000005577 2 1 0.000011992 -0.000045374 -0.000012144 3 6 0.000023339 -0.000098199 0.000005124 4 6 -0.000078491 -0.000027747 -0.000002595 5 1 0.000004508 0.000023116 -0.000017018 6 6 -0.000077282 0.000026560 -0.000001745 7 1 0.000004376 -0.000023024 -0.000017171 8 1 0.000012255 0.000045400 -0.000011959 9 6 0.000060454 0.000032996 0.000042078 10 6 0.000060482 -0.000033477 0.000040047 11 1 0.000007258 0.000023309 -0.000016198 12 1 -0.000010619 0.000025696 0.000014330 13 1 -0.000009925 -0.000025998 0.000014089 14 1 0.000006578 -0.000023249 -0.000017288 15 6 -0.000027444 0.000055900 -0.000171189 16 6 -0.000026050 -0.000054500 -0.000168514 17 1 0.000002120 -0.000042454 0.000023029 18 1 0.000002566 0.000043852 0.000021665 19 6 0.000420209 0.000002367 0.000188033 20 8 -0.000125611 0.000132390 0.000146120 21 8 -0.000128740 -0.000135767 0.000151948 22 1 -0.000074529 -0.000000948 -0.000136699 23 1 -0.000083089 0.000000932 -0.000079517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420209 RMS 0.000084208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136077 RMS 0.000033039 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= -6.42D-06 DEPred=-5.11D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5714D-02 Trust test= 1.25D+00 RLast= 1.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00719 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05474 0.06535 0.06675 Eigenvalues --- 0.07455 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08482 0.08780 0.09214 0.10140 0.10354 Eigenvalues --- 0.11746 0.12151 0.12554 0.15308 0.16000 Eigenvalues --- 0.16853 0.18523 0.21845 0.23889 0.24234 Eigenvalues --- 0.25541 0.25943 0.27250 0.28069 0.28844 Eigenvalues --- 0.30002 0.32697 0.32902 0.33023 0.33085 Eigenvalues --- 0.33193 0.33200 0.33361 0.33380 0.33876 Eigenvalues --- 0.34490 0.35562 0.35916 0.36216 0.37134 Eigenvalues --- 0.39081 0.39467 0.52171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.53810289D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40032 -0.36036 -0.06354 0.02358 Iteration 1 RMS(Cart)= 0.00123583 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.85547 0.00000 -0.00029 0.00009 -0.00020 2.85528 R4 2.85547 0.00000 -0.00029 0.00009 -0.00020 2.85528 R5 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06734 R7 2.94328 -0.00007 -0.00004 -0.00032 -0.00037 2.94292 R8 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92781 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06734 R10 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R11 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92780 R12 2.94065 0.00001 -0.00025 0.00006 -0.00019 2.94046 R13 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R14 2.06758 -0.00001 0.00021 -0.00013 0.00008 2.06766 R15 2.06758 -0.00001 0.00021 -0.00013 0.00008 2.06765 R16 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R17 2.93653 -0.00006 0.00077 -0.00058 0.00019 2.93672 R18 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R19 2.69303 0.00006 -0.00031 0.00004 -0.00027 2.69276 R20 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07319 R21 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R22 2.67065 0.00013 0.00035 0.00008 0.00043 2.67109 R23 2.67063 0.00014 0.00036 0.00009 0.00045 2.67108 R24 2.07862 -0.00013 0.00015 -0.00039 -0.00024 2.07837 R25 2.07269 -0.00006 0.00011 -0.00013 -0.00003 2.07266 A1 2.16467 0.00005 0.00001 0.00016 0.00017 2.16484 A2 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A3 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A4 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A5 2.16467 0.00005 0.00001 0.00016 0.00017 2.16484 A6 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A7 1.96479 0.00001 0.00005 0.00014 0.00019 1.96499 A8 1.88892 0.00001 0.00024 0.00016 0.00039 1.88931 A9 1.90050 -0.00003 -0.00031 -0.00033 -0.00064 1.89986 A10 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A11 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A12 1.85084 0.00002 0.00011 0.00017 0.00028 1.85112 A13 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A14 1.88895 0.00001 0.00023 0.00014 0.00037 1.88933 A15 1.90044 -0.00003 -0.00030 -0.00031 -0.00061 1.89984 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A17 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A18 1.85086 0.00002 0.00011 0.00017 0.00027 1.85113 A19 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A20 1.91191 -0.00001 0.00016 -0.00027 -0.00011 1.91180 A21 1.90630 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A22 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A23 1.93677 0.00002 -0.00013 0.00028 0.00016 1.93693 A24 1.86497 -0.00001 -0.00017 -0.00012 -0.00029 1.86468 A25 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A26 1.90633 -0.00001 0.00000 -0.00009 -0.00009 1.90624 A27 1.91188 -0.00001 0.00016 -0.00026 -0.00009 1.91179 A28 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A29 1.93439 0.00001 0.00007 0.00017 0.00024 1.93463 A30 1.86496 -0.00001 -0.00017 -0.00011 -0.00028 1.86468 A31 1.91151 0.00000 -0.00015 0.00008 -0.00007 1.91144 A32 1.90797 0.00003 0.00048 0.00004 0.00052 1.90849 A33 1.98699 -0.00007 -0.00073 -0.00049 -0.00122 1.98577 A34 1.95491 -0.00002 0.00031 -0.00040 -0.00008 1.95483 A35 1.83076 0.00003 0.00003 0.00016 0.00019 1.83095 A36 1.87151 0.00003 0.00004 0.00060 0.00064 1.87215 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00047 0.00002 0.00050 1.90851 A39 1.98690 -0.00007 -0.00071 -0.00046 -0.00117 1.98573 A40 1.95489 -0.00002 0.00032 -0.00039 -0.00007 1.95482 A41 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A42 1.87155 0.00003 0.00003 0.00058 0.00061 1.87217 A43 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A44 1.92987 -0.00004 -0.00012 -0.00060 -0.00072 1.92915 A45 1.89922 0.00002 -0.00042 0.00048 0.00006 1.89928 A46 1.92991 -0.00004 -0.00013 -0.00062 -0.00074 1.92917 A47 1.89918 0.00002 -0.00042 0.00049 0.00008 1.89927 A48 1.92000 0.00009 0.00093 0.00018 0.00111 1.92111 A49 1.89698 0.00001 0.00050 0.00059 0.00108 1.89806 A50 1.89696 0.00001 0.00050 0.00060 0.00109 1.89805 D1 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 D4 -3.14156 0.00000 0.00004 0.00059 0.00063 -3.14094 D5 -0.01604 0.00000 0.00015 0.00047 0.00061 -0.01543 D6 2.13331 0.00000 0.00033 0.00064 0.00098 2.13428 D7 -2.14536 0.00002 0.00043 0.00076 0.00119 -2.14418 D8 3.12552 0.00000 0.00011 -0.00010 0.00000 3.12553 D9 -1.00831 0.00001 0.00029 0.00007 0.00037 -1.00795 D10 0.99621 0.00002 0.00038 0.00019 0.00057 0.99678 D11 -3.12549 0.00000 -0.00012 0.00010 -0.00002 -3.12550 D12 1.00832 -0.00001 -0.00030 -0.00007 -0.00037 1.00795 D13 -0.99621 -0.00002 -0.00039 -0.00018 -0.00057 -0.99678 D14 0.01605 0.00000 -0.00014 -0.00047 -0.00061 0.01544 D15 -2.13333 -0.00001 -0.00033 -0.00064 -0.00096 -2.13429 D16 2.14533 -0.00002 -0.00042 -0.00075 -0.00116 2.14416 D17 0.95508 -0.00001 -0.00029 -0.00005 -0.00034 0.95474 D18 3.07841 0.00000 -0.00006 -0.00001 -0.00008 3.07833 D19 -1.16764 -0.00002 -0.00018 -0.00035 -0.00052 -1.16817 D20 3.12025 0.00001 -0.00007 0.00022 0.00015 3.12040 D21 -1.03961 0.00002 0.00016 0.00026 0.00041 -1.03919 D22 0.99753 -0.00001 0.00005 -0.00008 -0.00004 0.99750 D23 -1.08180 0.00001 -0.00010 0.00017 0.00007 -1.08173 D24 1.04153 0.00002 0.00013 0.00020 0.00033 1.04186 D25 3.07867 0.00000 0.00001 -0.00013 -0.00012 3.07855 D26 -0.94539 -0.00002 -0.00026 -0.00027 -0.00053 -0.94592 D27 -3.09329 -0.00001 -0.00087 0.00015 -0.00072 -3.09401 D28 1.09766 -0.00002 -0.00078 -0.00031 -0.00110 1.09656 D29 -3.10383 -0.00001 -0.00008 -0.00014 -0.00022 -3.10405 D30 1.03146 0.00000 -0.00068 0.00027 -0.00041 1.03105 D31 -1.06078 0.00000 -0.00060 -0.00019 -0.00079 -1.06157 D32 1.08368 -0.00001 -0.00008 -0.00016 -0.00024 1.08345 D33 -1.06422 0.00000 -0.00069 0.00026 -0.00043 -1.06465 D34 3.12673 -0.00001 -0.00060 -0.00020 -0.00081 3.12592 D35 -0.95494 0.00001 0.00025 0.00001 0.00026 -0.95468 D36 1.16781 0.00002 0.00013 0.00030 0.00043 1.16823 D37 -3.07825 0.00000 0.00002 -0.00004 -0.00002 -3.07826 D38 -3.12014 -0.00001 0.00003 -0.00025 -0.00022 -3.12036 D39 -0.99739 0.00001 -0.00009 0.00004 -0.00005 -0.99744 D40 1.03974 -0.00002 -0.00020 -0.00030 -0.00049 1.03925 D41 1.08190 -0.00001 0.00007 -0.00019 -0.00012 1.08177 D42 -3.07854 0.00000 -0.00005 0.00009 0.00004 -3.07849 D43 -1.04141 -0.00002 -0.00016 -0.00024 -0.00040 -1.04181 D44 0.94559 0.00002 0.00021 0.00020 0.00042 0.94601 D45 3.09351 0.00001 0.00082 -0.00022 0.00060 3.09411 D46 -1.09742 0.00002 0.00072 0.00024 0.00096 -1.09646 D47 3.10398 0.00001 0.00003 0.00009 0.00013 3.10411 D48 -1.03128 0.00000 0.00064 -0.00033 0.00031 -1.03097 D49 1.06097 0.00000 0.00054 0.00013 0.00067 1.06165 D50 -1.08351 0.00001 0.00004 0.00010 0.00014 -1.08337 D51 1.06441 0.00000 0.00064 -0.00032 0.00032 1.06473 D52 -3.12652 0.00001 0.00055 0.00013 0.00068 -3.12583 D53 -0.00010 0.00000 0.00003 0.00003 0.00006 -0.00004 D54 -2.10438 0.00000 0.00007 -0.00004 0.00003 -2.10434 D55 2.10958 0.00000 0.00032 -0.00019 0.00013 2.10971 D56 -2.10980 0.00000 -0.00026 0.00025 0.00000 -2.10980 D57 2.06910 0.00000 -0.00021 0.00019 -0.00002 2.06908 D58 -0.00013 0.00000 0.00004 0.00004 0.00008 -0.00005 D59 2.10414 0.00000 -0.00001 0.00011 0.00010 2.10424 D60 -0.00014 0.00000 0.00004 0.00005 0.00008 -0.00006 D61 -2.06937 0.00000 0.00028 -0.00010 0.00018 -2.06919 D62 -0.00014 0.00000 0.00004 0.00004 0.00008 -0.00006 D63 -2.12005 -0.00002 -0.00067 0.00022 -0.00045 -2.12049 D64 2.13881 -0.00006 -0.00087 -0.00037 -0.00125 2.13757 D65 2.11972 0.00002 0.00075 -0.00012 0.00063 2.12035 D66 -0.00019 0.00000 0.00005 0.00006 0.00011 -0.00008 D67 -2.02452 -0.00004 -0.00016 -0.00053 -0.00069 -2.02521 D68 -2.13918 0.00006 0.00097 0.00049 0.00146 -2.13773 D69 2.02409 0.00004 0.00026 0.00067 0.00093 2.02502 D70 -0.00023 0.00000 0.00006 0.00008 0.00013 -0.00010 D71 -1.85920 -0.00002 -0.00101 -0.00212 -0.00313 -1.86233 D72 0.23014 -0.00003 -0.00158 -0.00219 -0.00377 0.22637 D73 2.31128 -0.00003 -0.00119 -0.00227 -0.00347 2.30781 D74 1.85956 0.00002 0.00093 0.00200 0.00293 1.86249 D75 -0.22976 0.00003 0.00149 0.00206 0.00356 -0.22620 D76 -2.31090 0.00003 0.00110 0.00215 0.00325 -2.30764 D77 0.38401 -0.00007 -0.00261 -0.00363 -0.00624 0.37777 D78 -1.72966 0.00003 -0.00246 -0.00257 -0.00503 -1.73469 D79 2.44289 -0.00007 -0.00327 -0.00272 -0.00599 2.43690 D80 -0.38417 0.00007 0.00265 0.00368 0.00633 -0.37784 D81 1.72948 -0.00003 0.00250 0.00263 0.00513 1.73461 D82 -2.44307 0.00007 0.00331 0.00278 0.00609 -2.43698 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008422 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-1.554816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627732 -0.668627 1.487538 2 1 0 -0.558313 -1.276328 2.385663 3 6 0 -0.627793 0.670171 1.486802 4 6 0 -0.732807 -1.294630 0.116393 5 1 0 -0.713869 -2.387903 0.151085 6 6 0 -0.732907 1.294657 0.114967 7 1 0 -0.714047 2.387968 0.148457 8 1 0 -0.558428 1.278866 2.384257 9 6 0 -2.038891 -0.778417 -0.556606 10 6 0 -2.038933 0.777607 -0.557494 11 1 0 -2.903643 1.169611 -0.013633 12 1 0 -2.103812 1.167559 -1.581272 13 1 0 -2.103803 -1.169545 -1.579932 14 1 0 -2.903549 -1.169845 -0.012246 15 6 0 0.434776 -0.777450 -0.760929 16 6 0 0.434745 0.776597 -0.761742 17 1 0 0.338709 1.187092 -1.774590 18 1 0 0.338672 -1.189015 -1.773335 19 6 0 2.342916 0.000136 0.277146 20 8 0 1.723573 1.143425 -0.277132 21 8 0 1.723665 -1.143713 -0.276068 22 1 0 2.243939 0.000652 1.372511 23 1 0 3.402803 0.000038 -0.005029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086622 0.000000 3 C 1.338799 2.145143 0.000000 4 C 1.510947 2.276043 2.397810 0.000000 5 H 2.179321 2.500628 3.338168 1.093987 0.000000 6 C 2.397811 3.434604 1.510947 2.589288 3.682786 7 H 3.338168 4.296092 2.179319 3.682786 4.775872 8 H 2.145143 2.555194 1.086622 3.434603 4.296093 9 C 2.486352 3.331212 2.874912 1.557325 2.201580 10 C 2.874933 3.882404 2.486364 2.540523 3.504045 11 H 3.288222 4.152085 2.771324 3.286628 4.180688 12 H 3.868849 4.908944 3.440800 3.290000 4.192173 13 H 3.440796 4.257451 3.868852 2.184673 2.532337 14 H 2.771266 3.355807 3.288141 2.178128 2.510983 15 C 2.489251 3.337087 2.876969 1.549328 2.178236 16 C 2.876942 3.886750 2.489229 2.534617 3.488070 17 H 3.875459 4.917397 3.440641 3.298925 4.194847 18 H 3.440645 4.255523 3.875451 2.174924 2.499714 19 C 3.276743 3.806880 3.276786 3.341008 3.881052 20 O 3.453437 4.260597 2.977306 3.483213 4.312165 21 O 2.977429 3.508536 3.453584 2.492199 2.769845 22 H 2.950874 3.241878 2.950959 3.480891 3.993208 23 H 4.349722 4.799475 4.349751 4.335225 4.761683 6 7 8 9 10 6 C 0.000000 7 H 1.093987 0.000000 8 H 2.276043 2.500625 0.000000 9 C 2.540519 3.504043 3.882378 0.000000 10 C 1.557321 2.201580 3.331225 1.556024 0.000000 11 H 2.178134 2.510976 3.355868 2.199416 1.094156 12 H 2.184665 2.532352 4.257467 2.200223 1.097448 13 H 3.290034 4.192213 4.908941 1.097447 2.200224 14 H 3.286585 4.180644 4.151989 1.094156 2.199415 15 C 2.534621 3.488072 3.886783 2.482091 2.928963 16 C 1.549327 2.178233 3.337061 2.928997 2.482096 17 H 2.174938 2.499701 4.255501 3.316579 2.702255 18 H 3.298877 4.194795 4.917398 2.702189 3.316455 19 C 3.341074 3.881150 3.806949 4.527860 4.527879 20 O 2.492169 2.769838 3.508399 4.234113 3.790630 21 O 3.483289 4.312242 4.260771 3.790642 4.234125 22 H 3.481016 3.993402 3.242024 4.761414 4.761467 23 H 4.335266 4.761745 4.799524 5.524695 5.524701 11 12 13 14 15 11 H 0.000000 12 H 1.759894 0.000000 13 H 2.926549 2.337104 0.000000 14 H 2.339457 2.926582 1.759896 0.000000 15 C 3.936310 3.301583 2.696087 3.443677 0.000000 16 C 3.443685 2.696063 3.301686 3.936317 1.554048 17 H 3.689732 2.450238 3.399632 4.378727 2.212728 18 H 4.378616 3.399420 2.450198 3.689688 1.097081 19 C 5.383178 4.958829 4.958851 5.383122 2.307215 20 O 4.634786 4.043543 4.657888 5.179926 2.363222 21 O 5.179993 4.657802 4.043543 4.634802 1.424947 22 H 5.457605 5.384184 5.384156 5.457494 2.903460 23 H 6.413987 5.845550 5.845592 6.413949 3.159914 16 17 18 19 20 16 C 0.000000 17 H 1.097083 0.000000 18 H 2.212732 2.376107 0.000000 19 C 2.307227 3.104082 3.104118 0.000000 20 O 1.424951 2.040131 3.097878 1.413477 0.000000 21 O 2.363215 3.097793 2.040114 1.413474 2.287138 22 H 2.903499 3.865460 3.865449 1.099828 2.073169 23 H 3.159909 3.732172 3.732245 1.096805 2.049680 21 22 23 21 O 0.000000 22 H 2.073179 0.000000 23 H 2.049666 1.800162 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 -0.632549 -0.669291 1.479958 2 1 0 -0.567362 -1.277421 2.378109 3 6 0 -0.632590 0.669508 1.479860 4 6 0 -0.731180 -1.294638 0.108035 5 1 0 -0.712419 -2.387928 0.142293 6 6 0 -0.731243 1.294649 0.107844 7 1 0 -0.712528 2.387944 0.141945 8 1 0 -0.567440 1.277773 2.377923 9 6 0 -2.034078 -0.778085 -0.570853 10 6 0 -2.034098 0.777939 -0.570999 11 1 0 -2.901352 1.169695 -0.031023 12 1 0 -2.094157 1.168381 -1.594884 13 1 0 -2.094181 -1.168724 -1.594660 14 1 0 -2.901292 -1.169762 -0.030753 15 6 0 0.440522 -0.777056 -0.763539 16 6 0 0.440513 0.776992 -0.763610 17 1 0 0.349247 1.187972 -1.776702 18 1 0 0.349176 -1.188135 -1.776582 19 6 0 2.343768 0.000009 0.283871 20 8 0 1.727052 1.143570 -0.272768 21 8 0 1.727112 -1.143568 -0.272796 22 1 0 2.239639 0.000003 1.378758 23 1 0 3.404970 0.000030 0.006684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404779 1.1623273 1.0593461 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 674.9088408476 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\product_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000239 0.000008 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) = -500.585709196 A.U. after 8 cycles NFock= 8 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 0.000015007 0.000123491 0.000037163 2 1 0.000004095 -0.000034200 0.000014138 3 6 0.000014100 -0.000123166 0.000037578 4 6 -0.000011474 -0.000041878 -0.000102789 5 1 0.000003195 0.000043760 0.000004009 6 6 -0.000010174 0.000041296 -0.000102564 7 1 0.000002832 -0.000043676 0.000004084 8 1 0.000004236 0.000034161 0.000014001 9 6 -0.000019208 -0.000027061 0.000028885 10 6 -0.000019649 0.000026482 0.000027779 11 1 0.000015281 -0.000007290 -0.000019057 12 1 -0.000003155 -0.000002635 0.000007577 13 1 -0.000002982 0.000002585 0.000007300 14 1 0.000015067 0.000007386 -0.000019532 15 6 -0.000047107 0.000169218 -0.000033894 16 6 -0.000046695 -0.000168240 -0.000032392 17 1 -0.000001570 -0.000024702 0.000026634 18 1 -0.000001271 0.000025315 0.000026072 19 6 -0.000026526 0.000000598 -0.000002189 20 8 0.000067443 0.000093710 0.000069712 21 8 0.000066625 -0.000094903 0.000072812 22 1 0.000027215 -0.000000562 -0.000057307 23 1 -0.000045283 0.000000312 -0.000008019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169218 RMS 0.000051114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111585 RMS 0.000021540 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= -1.99D-06 DEPred=-1.55D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2307D-02 Trust test= 1.28D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00514 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03159 0.03709 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05014 0.05517 0.06535 0.06881 Eigenvalues --- 0.07491 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08445 0.08792 0.09267 0.10145 0.10581 Eigenvalues --- 0.11747 0.12149 0.12700 0.15080 0.16000 Eigenvalues --- 0.16847 0.18526 0.21788 0.24087 0.24233 Eigenvalues --- 0.25541 0.25925 0.27389 0.28069 0.28674 Eigenvalues --- 0.30310 0.32825 0.32902 0.33023 0.33152 Eigenvalues --- 0.33193 0.33211 0.33379 0.33385 0.33903 Eigenvalues --- 0.34223 0.35735 0.35929 0.36216 0.37033 Eigenvalues --- 0.39093 0.39554 0.52337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.59857050D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34667 -0.40003 0.04042 0.01293 0.00002 Iteration 1 RMS(Cart)= 0.00072273 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R4 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.06734 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94292 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.92781 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R9 2.06734 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R12 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.06766 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.93672 -0.00011 -0.00006 -0.00039 -0.00046 2.93627 R18 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R19 2.69276 0.00007 0.00002 0.00002 0.00004 2.69280 R20 2.07319 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R22 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R23 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R24 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R25 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 A1 2.16484 0.00003 0.00012 0.00007 0.00019 2.16503 A2 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A3 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A4 1.99743 -0.00001 -0.00001 -0.00006 -0.00007 1.99736 A5 2.16484 0.00003 0.00012 0.00008 0.00019 2.16503 A6 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A7 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A8 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A9 1.89986 -0.00002 -0.00018 -0.00016 -0.00034 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A12 1.85112 0.00002 0.00010 0.00016 0.00026 1.85139 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A14 1.88933 0.00001 0.00009 0.00007 0.00017 1.88949 A15 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89951 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A21 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90631 A22 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A23 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A24 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A29 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.91144 0.00001 0.00000 0.00003 0.00003 1.91146 A32 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A33 1.98577 -0.00002 -0.00035 -0.00010 -0.00045 1.98533 A34 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A35 1.83095 0.00003 0.00008 0.00020 0.00027 1.83123 A36 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A39 1.98573 -0.00002 -0.00034 -0.00008 -0.00042 1.98531 A40 1.95482 -0.00001 -0.00003 -0.00008 -0.00011 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A42 1.87217 0.00000 0.00016 -0.00003 0.00013 1.87229 A43 1.88506 0.00004 0.00005 0.00046 0.00051 1.88557 A44 1.92915 0.00000 -0.00025 0.00017 -0.00008 1.92907 A45 1.89928 -0.00002 0.00003 -0.00026 -0.00023 1.89905 A46 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A47 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A48 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A49 1.89806 -0.00005 0.00027 -0.00014 0.00012 1.89818 A50 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 D1 3.14093 0.00000 -0.00020 -0.00002 -0.00021 3.14071 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 -3.14094 0.00000 0.00020 0.00002 0.00022 -3.14072 D5 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D6 2.13428 -0.00001 0.00027 -0.00001 0.00025 2.13454 D7 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D8 3.12553 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D9 -1.00795 -0.00001 0.00007 -0.00004 0.00004 -1.00791 D10 0.99678 0.00001 0.00015 0.00011 0.00027 0.99704 D11 -3.12550 0.00000 0.00002 0.00004 0.00006 -3.12545 D12 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D13 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D14 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D15 -2.13429 0.00001 -0.00026 0.00002 -0.00025 -2.13454 D16 2.14416 -0.00001 -0.00034 -0.00013 -0.00047 2.14369 D17 0.95474 0.00001 -0.00006 0.00003 -0.00003 0.95471 D18 3.07833 0.00000 0.00002 -0.00006 -0.00005 3.07828 D19 -1.16817 0.00000 -0.00015 0.00004 -0.00011 -1.16827 D20 3.12040 0.00001 0.00006 -0.00003 0.00004 3.12044 D21 -1.03919 0.00000 0.00014 -0.00012 0.00002 -1.03917 D22 0.99750 0.00000 -0.00002 -0.00002 -0.00004 0.99745 D23 -1.08173 0.00002 0.00004 0.00010 0.00014 -1.08159 D24 1.04186 0.00001 0.00012 0.00000 0.00012 1.04198 D25 3.07855 0.00001 -0.00004 0.00010 0.00006 3.07861 D26 -0.94592 -0.00002 -0.00016 -0.00017 -0.00032 -0.94624 D27 -3.09401 -0.00001 -0.00020 -0.00007 -0.00027 -3.09428 D28 1.09656 0.00000 -0.00028 0.00004 -0.00024 1.09632 D29 -3.10405 0.00000 -0.00006 0.00005 -0.00001 -3.10405 D30 1.03105 0.00001 -0.00010 0.00015 0.00005 1.03109 D31 -1.06157 0.00002 -0.00018 0.00026 0.00008 -1.06149 D32 1.08345 0.00000 -0.00007 -0.00007 -0.00014 1.08330 D33 -1.06465 0.00001 -0.00012 0.00002 -0.00009 -1.06474 D34 3.12592 0.00002 -0.00020 0.00014 -0.00006 3.12586 D35 -0.95468 -0.00001 0.00004 -0.00006 -0.00001 -0.95470 D36 1.16823 0.00000 0.00012 -0.00007 0.00006 1.16829 D37 -3.07826 0.00000 -0.00004 0.00004 0.00000 -3.07827 D38 -3.12036 -0.00001 -0.00008 0.00001 -0.00007 -3.12043 D39 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D40 1.03925 0.00000 -0.00016 0.00010 -0.00006 1.03919 D41 1.08177 -0.00002 -0.00006 -0.00011 -0.00017 1.08160 D42 -3.07849 -0.00001 0.00002 -0.00012 -0.00010 -3.07859 D43 -1.04181 -0.00001 -0.00014 -0.00002 -0.00016 -1.04197 D44 0.94601 0.00002 0.00012 0.00014 0.00026 0.94627 D45 3.09411 0.00001 0.00017 0.00004 0.00021 3.09431 D46 -1.09646 0.00000 0.00024 -0.00007 0.00017 -1.09628 D47 3.10411 0.00000 0.00004 -0.00008 -0.00004 3.10407 D48 -1.03097 -0.00001 0.00008 -0.00017 -0.00010 -1.03107 D49 1.06165 -0.00002 0.00015 -0.00029 -0.00013 1.06152 D50 -1.08337 0.00000 0.00005 0.00005 0.00009 -1.08328 D51 1.06473 -0.00001 0.00009 -0.00005 0.00004 1.06476 D52 -3.12583 -0.00002 0.00017 -0.00016 0.00000 -3.12583 D53 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D54 -2.10434 -0.00001 0.00000 -0.00007 -0.00007 -2.10441 D55 2.10971 -0.00001 0.00002 0.00001 0.00003 2.10974 D56 -2.10980 0.00001 0.00001 0.00003 0.00004 -2.10976 D57 2.06908 0.00000 0.00000 -0.00006 -0.00005 2.06902 D58 -0.00005 0.00000 0.00002 0.00002 0.00004 -0.00001 D59 2.10424 0.00001 0.00004 0.00011 0.00014 2.10438 D60 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D61 -2.06919 0.00000 0.00004 0.00010 0.00014 -2.06905 D62 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D63 -2.12049 0.00000 -0.00012 0.00008 -0.00004 -2.12053 D64 2.13757 -0.00001 -0.00034 0.00005 -0.00029 2.13728 D65 2.12035 0.00000 0.00017 -0.00003 0.00014 2.12049 D66 -0.00008 0.00000 0.00003 0.00003 0.00006 -0.00003 D67 -2.02521 -0.00001 -0.00019 -0.00001 -0.00019 -2.02540 D68 -2.13773 0.00001 0.00039 0.00001 0.00040 -2.13733 D69 2.02502 0.00001 0.00025 0.00007 0.00032 2.02535 D70 -0.00010 0.00000 0.00004 0.00003 0.00007 -0.00003 D71 -1.86233 -0.00002 -0.00087 -0.00094 -0.00181 -1.86414 D72 0.22637 -0.00001 -0.00102 -0.00083 -0.00185 0.22452 D73 2.30781 -0.00001 -0.00094 -0.00083 -0.00178 2.30603 D74 1.86249 0.00002 0.00082 0.00088 0.00170 1.86419 D75 -0.22620 0.00001 0.00096 0.00077 0.00173 -0.22447 D76 -2.30764 0.00001 0.00089 0.00078 0.00166 -2.30598 D77 0.37777 0.00000 -0.00169 -0.00126 -0.00295 0.37482 D78 -1.73469 -0.00003 -0.00125 -0.00185 -0.00310 -1.73779 D79 2.43690 -0.00001 -0.00160 -0.00145 -0.00305 2.43385 D80 -0.37784 0.00000 0.00172 0.00128 0.00300 -0.37485 D81 1.73461 0.00003 0.00128 0.00188 0.00316 1.73777 D82 -2.43698 0.00001 0.00162 0.00148 0.00310 -2.43387 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005563 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-3.162869D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628052 -0.668614 1.487581 2 1 0 -0.558429 -1.276508 2.385592 3 6 0 -0.628091 0.670135 1.486848 4 6 0 -0.733175 -1.294548 0.116326 5 1 0 -0.714182 -2.387777 0.150986 6 6 0 -0.733251 1.294562 0.114909 7 1 0 -0.714319 2.387830 0.148374 8 1 0 -0.558504 1.279017 2.384193 9 6 0 -2.039134 -0.778388 -0.556830 10 6 0 -2.039174 0.777591 -0.557689 11 1 0 -2.903971 1.169615 -0.014016 12 1 0 -2.103937 1.167563 -1.581468 13 1 0 -2.103890 -1.169495 -1.580175 14 1 0 -2.903901 -1.169856 -0.012710 15 6 0 0.434785 -0.777342 -0.760461 16 6 0 0.434749 0.776464 -0.761299 17 1 0 0.339205 1.186817 -1.774223 18 1 0 0.339234 -1.188792 -1.772940 19 6 0 2.343448 0.000159 0.277092 20 8 0 1.723139 1.143680 -0.275768 21 8 0 1.723207 -1.143973 -0.274577 22 1 0 2.246882 0.000729 1.372589 23 1 0 3.402634 0.000039 -0.007524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 C 1.511021 2.276056 2.397781 0.000000 5 H 2.179318 2.500528 3.338078 1.093943 0.000000 6 C 2.397781 3.434672 1.511021 2.589111 3.682566 7 H 3.338078 4.296140 2.179317 3.682565 4.775607 8 H 2.145231 2.555525 1.086650 3.434672 4.296141 9 C 2.486527 3.331435 2.875044 1.557270 2.201507 10 C 2.875049 3.882633 2.486531 2.540412 3.503909 11 H 3.288417 4.152494 2.771588 3.286555 4.180603 12 H 3.868959 4.909139 3.440947 3.289906 4.192047 13 H 3.440946 4.257606 3.868960 2.184631 2.532275 14 H 2.771571 3.356258 3.288397 2.178130 2.510975 15 C 2.489003 3.336659 2.876681 1.549319 2.178156 16 C 2.876674 3.886389 2.488996 2.534435 3.487797 17 H 3.875251 4.917090 3.440524 3.298688 4.194494 18 H 3.440526 4.255218 3.875248 2.174987 2.499749 19 C 3.277553 3.807432 3.277564 3.341815 3.881655 20 O 3.452810 4.259776 2.976465 3.483126 4.312057 21 O 2.976505 3.507125 3.452855 2.491845 2.769300 22 H 2.954063 3.244577 2.954088 3.483774 3.995645 23 H 4.350731 4.800686 4.350738 4.335459 4.761824 6 7 8 9 10 6 C 0.000000 7 H 1.093943 0.000000 8 H 2.276056 2.500526 0.000000 9 C 2.540410 3.503909 3.882627 0.000000 10 C 1.557268 2.201508 3.331439 1.555979 0.000000 11 H 2.178132 2.510974 3.356276 2.199387 1.094137 12 H 2.184629 2.532280 4.257611 2.200183 1.097449 13 H 3.289915 4.192058 4.909139 1.097449 2.200184 14 H 3.286544 4.180592 4.152470 1.094137 2.199387 15 C 2.534437 3.487798 3.886398 2.482286 2.929063 16 C 1.549319 2.178155 3.336650 2.929073 2.482288 17 H 2.174992 2.499745 4.255210 3.316711 2.702612 18 H 3.298673 4.194478 4.917090 2.702590 3.316674 19 C 3.341835 3.881685 3.807451 4.528641 4.528647 20 O 2.491835 2.769297 3.507079 4.234151 3.790581 21 O 3.483150 4.312081 4.259829 3.790584 4.234156 22 H 3.483813 3.995705 3.244620 4.764411 4.764427 23 H 4.335472 4.761843 4.800699 5.524538 5.524540 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.926503 2.337058 0.000000 14 H 2.339472 2.926511 1.759819 0.000000 15 C 3.936383 3.301790 2.696402 3.443839 0.000000 16 C 3.443842 2.696398 3.301818 3.936385 1.553806 17 H 3.690097 2.450810 3.399790 4.378878 2.212412 18 H 4.378844 3.399729 2.450793 3.690081 1.097057 19 C 5.384030 4.959467 4.959471 5.384013 2.307384 20 O 4.634580 4.043752 4.658155 5.179879 2.363283 21 O 5.179899 4.658132 4.043750 4.634585 1.424968 22 H 5.460793 5.386797 5.386786 5.460759 2.904995 23 H 6.414141 5.844890 5.844899 6.414130 3.159013 16 17 18 19 20 16 C 0.000000 17 H 1.097057 0.000000 18 H 2.212413 2.375609 0.000000 19 C 2.307388 3.103714 3.103725 0.000000 20 O 1.424969 2.040221 3.097925 1.413534 0.000000 21 O 2.363281 3.097899 2.040216 1.413533 2.287652 22 H 2.905007 3.866324 3.866320 1.099744 2.073095 23 H 3.159011 3.730183 3.730205 1.096759 2.049530 21 22 23 21 O 0.000000 22 H 2.073097 0.000000 23 H 2.049525 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 -0.632212 -0.669340 1.479917 2 1 0 -0.566518 -1.277706 2.377904 3 6 0 -0.632223 0.669409 1.479885 4 6 0 -0.731366 -1.294554 0.107889 5 1 0 -0.712546 -2.387801 0.142059 6 6 0 -0.731386 1.294557 0.107828 7 1 0 -0.712579 2.387806 0.141948 8 1 0 -0.566538 1.277819 2.377844 9 6 0 -2.034367 -0.778013 -0.570685 10 6 0 -2.034374 0.777966 -0.570730 11 1 0 -2.901525 1.169724 -0.030629 12 1 0 -2.094663 1.168475 -1.594577 13 1 0 -2.094667 -1.168583 -1.594508 14 1 0 -2.901506 -1.169747 -0.030548 15 6 0 0.440417 -0.776914 -0.763525 16 6 0 0.440414 0.776893 -0.763549 17 1 0 0.349297 1.187778 -1.776665 18 1 0 0.349275 -1.187831 -1.776626 19 6 0 2.344552 0.000003 0.282750 20 8 0 1.726681 1.143826 -0.272211 21 8 0 1.726700 -1.143826 -0.272218 22 1 0 2.243209 0.000002 1.377815 23 1 0 3.404968 0.000009 0.002756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622975 1.0592402 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 674.9066206141 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\product_minimise_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000089 0.000004 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=0.60D-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 0.000001562 0.000043989 0.000021106 2 1 0.000001136 -0.000011080 0.000005506 3 6 0.000000896 -0.000044045 0.000021516 4 6 0.000001919 -0.000024343 -0.000058793 5 1 0.000002469 0.000015348 0.000005287 6 6 0.000002634 0.000024199 -0.000058894 7 1 0.000002300 -0.000015269 0.000005285 8 1 0.000001132 0.000011106 0.000005480 9 6 -0.000011561 -0.000032040 0.000011356 10 6 -0.000011808 0.000031759 0.000010812 11 1 0.000009918 -0.000003162 -0.000003543 12 1 0.000003116 -0.000002618 0.000004553 13 1 0.000003115 0.000002693 0.000004469 14 1 0.000009807 0.000003224 -0.000003716 15 6 -0.000056296 0.000082009 -0.000014747 16 6 -0.000056049 -0.000081881 -0.000014091 17 1 -0.000008512 -0.000006826 0.000005286 18 1 -0.000008457 0.000007007 0.000005151 19 6 -0.000004105 -0.000000108 -0.000061270 20 8 0.000045641 -0.000012067 0.000043155 21 8 0.000045290 0.000011968 0.000044087 22 1 0.000010029 -0.000000072 -0.000002819 23 1 0.000015824 0.000000210 0.000024823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082009 RMS 0.000026930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066691 RMS 0.000011642 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= -4.07D-07 DEPred=-3.16D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03013 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04839 0.04894 Eigenvalues --- 0.04942 0.05011 0.05549 0.06535 0.06875 Eigenvalues --- 0.07562 0.07569 0.07741 0.07958 0.08391 Eigenvalues --- 0.08447 0.08785 0.09663 0.10147 0.10451 Eigenvalues --- 0.11750 0.12152 0.12471 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20202 0.24232 0.24783 Eigenvalues --- 0.25541 0.25808 0.27427 0.28069 0.28572 Eigenvalues --- 0.30132 0.32886 0.32902 0.33023 0.33193 Eigenvalues --- 0.33195 0.33227 0.33338 0.33379 0.33906 Eigenvalues --- 0.34487 0.35082 0.35936 0.36216 0.36342 Eigenvalues --- 0.39099 0.39325 0.51255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.21359687D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12315 -0.02396 -0.18815 0.08320 0.00576 Iteration 1 RMS(Cart)= 0.00014248 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R4 2.85542 0.00003 0.00007 0.00005 0.00012 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 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 -0.00005 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 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 R25 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 A1 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A8 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A12 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A13 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A14 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A15 1.89951 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A21 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A22 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A23 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00002 -0.00002 0.00000 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.91146 0.00001 0.00002 0.00004 0.00006 1.91152 A32 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A33 1.98533 0.00000 0.00000 -0.00010 -0.00011 1.98522 A34 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A35 1.83123 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 1.90862 -0.00001 -0.00001 -0.00003 -0.00004 1.90858 A39 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A43 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A44 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A45 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A48 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A49 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 3.14071 0.00000 -0.00008 0.00006 -0.00003 3.14069 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D5 -0.01529 0.00000 0.00004 -0.00009 -0.00004 -0.01533 D6 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D7 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D8 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D9 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D10 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D11 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12538 D12 1.00791 0.00001 0.00005 0.00000 0.00005 1.00795 D13 -0.99705 0.00001 -0.00002 0.00001 0.00000 -0.99705 D14 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D15 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D16 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D17 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D18 3.07828 0.00000 0.00004 -0.00004 0.00000 3.07828 D19 -1.16827 0.00000 0.00000 0.00001 0.00001 -1.16826 D20 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D21 -1.03917 0.00000 0.00001 -0.00005 -0.00003 -1.03920 D22 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D23 -1.08159 0.00001 0.00005 0.00004 0.00009 -1.08150 D24 1.04198 0.00000 0.00003 0.00002 0.00005 1.04203 D25 3.07861 0.00000 0.00000 0.00006 0.00006 3.07867 D26 -0.94624 0.00000 -0.00005 -0.00001 -0.00006 -0.94630 D27 -3.09428 0.00000 0.00002 -0.00004 -0.00002 -3.09430 D28 1.09632 0.00000 0.00003 -0.00005 -0.00002 1.09629 D29 -3.10405 0.00000 0.00000 0.00005 0.00005 -3.10400 D30 1.03109 0.00000 0.00007 0.00002 0.00009 1.03119 D31 -1.06149 0.00000 0.00008 0.00000 0.00009 -1.06140 D32 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D33 -1.06474 0.00000 0.00003 -0.00005 -0.00001 -1.06475 D34 3.12586 0.00000 0.00005 -0.00007 -0.00002 3.12585 D35 -0.95470 -0.00001 -0.00006 0.00001 -0.00005 -0.95475 D36 1.16829 0.00000 -0.00001 -0.00002 -0.00002 1.16827 D37 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D38 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12044 D39 -0.99744 0.00000 0.00002 0.00000 0.00001 -0.99743 D40 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D41 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D42 -3.07859 0.00000 0.00000 -0.00007 -0.00007 -3.07866 D43 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D44 0.94627 0.00000 0.00004 0.00000 0.00004 0.94631 D45 3.09431 0.00000 -0.00002 0.00002 0.00000 3.09431 D46 -1.09628 0.00000 -0.00004 0.00004 0.00000 -1.09628 D47 3.10407 0.00000 -0.00001 -0.00006 -0.00006 3.10400 D48 -1.03107 0.00000 -0.00007 -0.00003 -0.00011 -1.03118 D49 1.06152 0.00000 -0.00009 -0.00002 -0.00010 1.06141 D50 -1.08328 0.00000 0.00002 0.00001 0.00004 -1.08324 D51 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D52 -3.12583 0.00000 -0.00006 0.00005 0.00000 -3.12584 D53 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D54 -2.10441 0.00000 -0.00004 0.00004 0.00000 -2.10441 D55 2.10974 0.00000 -0.00003 0.00000 -0.00003 2.10970 D56 -2.10976 0.00000 0.00004 0.00001 0.00005 -2.10971 D57 2.06902 0.00000 0.00000 0.00004 0.00004 2.06906 D58 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D59 2.10438 0.00000 0.00005 -0.00003 0.00002 2.10440 D60 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 D61 -2.06905 0.00000 0.00001 -0.00003 -0.00002 -2.06907 D62 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D63 -2.12053 0.00000 0.00004 0.00001 0.00005 -2.12048 D64 2.13728 0.00000 0.00004 -0.00009 -0.00005 2.13723 D65 2.12049 0.00000 -0.00003 0.00001 -0.00002 2.12047 D66 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D67 -2.02540 0.00000 0.00001 -0.00009 -0.00008 -2.02548 D68 -2.13733 0.00000 -0.00003 0.00011 0.00008 -2.13725 D69 2.02535 0.00000 0.00000 0.00011 0.00012 2.02546 D70 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D71 -1.86414 -0.00001 -0.00030 -0.00015 -0.00046 -1.86460 D72 0.22452 0.00000 -0.00025 -0.00017 -0.00042 0.22411 D73 2.30603 -0.00001 -0.00029 -0.00011 -0.00040 2.30563 D74 1.86419 0.00001 0.00029 0.00014 0.00043 1.86462 D75 -0.22447 0.00000 0.00024 0.00015 0.00038 -0.22409 D76 -2.30598 0.00001 0.00028 0.00009 0.00037 -2.30561 D77 0.37482 -0.00001 -0.00041 -0.00026 -0.00068 0.37415 D78 -1.73779 0.00000 -0.00028 -0.00028 -0.00056 -1.73835 D79 2.43385 0.00001 -0.00034 -0.00007 -0.00041 2.43344 D80 -0.37485 0.00001 0.00042 0.00027 0.00069 -0.37416 D81 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D82 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001170 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-4.984143D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,4) 1.511 -DE/DX = 0.0 ! ! R4 R(3,6) 1.511 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0939 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R8 R(4,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R10 R(6,10) 1.5573 -DE/DX = 0.0 ! ! R11 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.556 -DE/DX = 0.0 ! ! R13 R(9,13) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0941 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R19 R(15,21) 1.425 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.0971 -DE/DX = 0.0 ! ! R21 R(16,20) 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) 1.0997 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5124 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.4404 -DE/DX = 0.0 ! ! A4 A(1,3,6) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(6,3,8) 121.5124 -DE/DX = 0.0 ! ! A7 A(1,4,5) 112.5826 -DE/DX = 0.0 ! ! A8 A(1,4,9) 108.2596 -DE/DX = 0.0 ! ! A9 A(1,4,15) 108.8347 -DE/DX = 0.0 ! ! A10 A(5,4,9) 111.069 -DE/DX = 0.0 ! ! A11 A(5,4,15) 109.7826 -DE/DX = 0.0 ! ! A12 A(9,4,15) 106.0766 -DE/DX = 0.0 ! ! A13 A(3,6,7) 112.5825 -DE/DX = 0.0 ! ! A14 A(3,6,10) 108.2599 -DE/DX = 0.0 ! ! A15 A(3,6,16) 108.8342 -DE/DX = 0.0 ! ! A16 A(7,6,10) 111.0691 -DE/DX = 0.0 ! ! A17 A(7,6,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(10,6,16) 106.0768 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,9,13) 109.5385 -DE/DX = 0.0 ! ! A21 A(4,9,14) 109.2238 -DE/DX = 0.0 ! ! A22 A(10,9,13) 110.8463 -DE/DX = 0.0 ! ! A23 A(10,9,14) 110.98 -DE/DX = 0.0 ! ! A24 A(13,9,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(6,10,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(6,10,11) 109.224 -DE/DX = 0.0 ! ! A27 A(6,10,12) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,10,11) 110.98 -DE/DX = 0.0 ! ! A29 A(9,10,12) 110.8462 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A31 A(4,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(4,15,18) 109.3554 -DE/DX = 0.0 ! ! A33 A(4,15,21) 113.7508 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,21) 104.9215 -DE/DX = 0.0 ! ! A36 A(18,15,21) 107.2743 -DE/DX = 0.0 ! ! A37 A(6,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(6,16,17) 109.3558 -DE/DX = 0.0 ! ! A39 A(6,16,20) 113.7501 -DE/DX = 0.0 ! ! A40 A(15,16,17) 111.9964 -DE/DX = 0.0 ! ! A41 A(15,16,20) 104.9215 -DE/DX = 0.0 ! ! A42 A(17,16,20) 107.2746 -DE/DX = 0.0 ! ! A43 A(20,19,21) 108.035 -DE/DX = 0.0 ! ! A44 A(20,19,22) 110.5274 -DE/DX = 0.0 ! ! A45 A(20,19,23) 108.8077 -DE/DX = 0.0 ! ! A46 A(21,19,22) 110.5277 -DE/DX = 0.0 ! ! A47 A(21,19,23) 108.8074 -DE/DX = 0.0 ! ! A48 A(22,19,23) 110.0783 -DE/DX = 0.0 ! ! A49 A(16,20,19) 108.7577 -DE/DX = 0.0 ! ! A50 A(15,21,19) 108.7575 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 179.9497 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) -0.0001 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) -179.9497 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -0.8759 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -122.8247 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 179.0753 -DE/DX = 0.0 ! ! D9 D(3,1,4,9) -57.7489 -DE/DX = 0.0 ! ! D10 D(3,1,4,15) 57.1265 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -179.075 -DE/DX = 0.0 ! ! D12 D(1,3,6,10) 57.7488 -DE/DX = 0.0 ! ! D13 D(1,3,6,16) -57.1267 -DE/DX = 0.0 ! ! D14 D(8,3,6,7) 0.8761 -DE/DX = 0.0 ! ! D15 D(8,3,6,10) -122.3001 -DE/DX = 0.0 ! ! D16 D(8,3,6,16) 122.8244 -DE/DX = 0.0 ! ! D17 D(1,4,9,10) 54.7011 -DE/DX = 0.0 ! ! D18 D(1,4,9,13) 176.3727 -DE/DX = 0.0 ! ! D19 D(1,4,9,14) -66.9372 -DE/DX = 0.0 ! ! D20 D(5,4,9,10) 178.7882 -DE/DX = 0.0 ! ! D21 D(5,4,9,13) -59.5402 -DE/DX = 0.0 ! ! D22 D(5,4,9,14) 57.15 -DE/DX = 0.0 ! ! D23 D(15,4,9,10) -61.9707 -DE/DX = 0.0 ! ! D24 D(15,4,9,13) 59.701 -DE/DX = 0.0 ! ! D25 D(15,4,9,14) 176.3911 -DE/DX = 0.0 ! ! D26 D(1,4,15,16) -54.2157 -DE/DX = 0.0 ! ! D27 D(1,4,15,18) -177.2894 -DE/DX = 0.0 ! ! D28 D(1,4,15,21) 62.8143 -DE/DX = 0.0 ! ! D29 D(5,4,15,16) -177.849 -DE/DX = 0.0 ! ! D30 D(5,4,15,18) 59.0773 -DE/DX = 0.0 ! ! D31 D(5,4,15,21) -60.8189 -DE/DX = 0.0 ! ! D32 D(9,4,15,16) 62.0686 -DE/DX = 0.0 ! ! D33 D(9,4,15,18) -61.005 -DE/DX = 0.0 ! ! D34 D(9,4,15,21) 179.0987 -DE/DX = 0.0 ! ! D35 D(3,6,10,9) -54.7002 -DE/DX = 0.0 ! ! D36 D(3,6,10,11) 66.9382 -DE/DX = 0.0 ! ! D37 D(3,6,10,12) -176.3716 -DE/DX = 0.0 ! ! D38 D(7,6,10,9) -178.7875 -DE/DX = 0.0 ! ! D39 D(7,6,10,11) -57.1491 -DE/DX = 0.0 ! ! D40 D(7,6,10,12) 59.5411 -DE/DX = 0.0 ! ! D41 D(16,6,10,9) 61.9712 -DE/DX = 0.0 ! ! D42 D(16,6,10,11) -176.3904 -DE/DX = 0.0 ! ! D43 D(16,6,10,12) -59.7002 -DE/DX = 0.0 ! ! D44 D(3,6,16,15) 54.2173 -DE/DX = 0.0 ! ! D45 D(3,6,16,17) 177.2911 -DE/DX = 0.0 ! ! D46 D(3,6,16,20) -62.8125 -DE/DX = 0.0 ! ! D47 D(7,6,16,15) 177.8501 -DE/DX = 0.0 ! ! D48 D(7,6,16,17) -59.0761 -DE/DX = 0.0 ! ! D49 D(7,6,16,20) 60.8204 -DE/DX = 0.0 ! ! D50 D(10,6,16,15) -62.0673 -DE/DX = 0.0 ! ! D51 D(10,6,16,17) 61.0065 -DE/DX = 0.0 ! ! D52 D(10,6,16,20) -179.0971 -DE/DX = 0.0 ! ! D53 D(4,9,10,6) -0.0006 -DE/DX = 0.0 ! ! D54 D(4,9,10,11) -120.5739 -DE/DX = 0.0 ! ! D55 D(4,9,10,12) 120.879 -DE/DX = 0.0 ! ! D56 D(13,9,10,6) -120.8804 -DE/DX = 0.0 ! ! D57 D(13,9,10,11) 118.5464 -DE/DX = 0.0 ! ! D58 D(13,9,10,12) -0.0008 -DE/DX = 0.0 ! ! D59 D(14,9,10,6) 120.5723 -DE/DX = 0.0 ! ! D60 D(14,9,10,11) -0.0009 -DE/DX = 0.0 ! ! D61 D(14,9,10,12) -118.5481 -DE/DX = 0.0 ! ! D62 D(4,15,16,6) -0.001 -DE/DX = 0.0 ! ! D63 D(4,15,16,17) -121.4974 -DE/DX = 0.0 ! ! D64 D(4,15,16,20) 122.4569 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) 121.4949 -DE/DX = 0.0 ! ! D66 D(18,15,16,17) -0.0015 -DE/DX = 0.0 ! ! D67 D(18,15,16,20) -116.0471 -DE/DX = 0.0 ! ! D68 D(21,15,16,6) -122.4598 -DE/DX = 0.0 ! ! D69 D(21,15,16,17) 116.0438 -DE/DX = 0.0 ! ! D70 D(21,15,16,20) -0.0018 -DE/DX = 0.0 ! ! D71 D(4,15,21,19) -106.8074 -DE/DX = 0.0 ! ! D72 D(16,15,21,19) 12.8642 -DE/DX = 0.0 ! ! D73 D(18,15,21,19) 132.1259 -DE/DX = 0.0 ! ! D74 D(6,16,20,19) 106.8102 -DE/DX = 0.0 ! ! D75 D(15,16,20,19) -12.8612 -DE/DX = 0.0 ! ! D76 D(17,16,20,19) -132.1229 -DE/DX = 0.0 ! ! D77 D(21,19,20,16) 21.4758 -DE/DX = 0.0 ! ! D78 D(22,19,20,16) -99.5681 -DE/DX = 0.0 ! ! D79 D(23,19,20,16) 139.4492 -DE/DX = 0.0 ! ! D80 D(20,19,21,15) -21.4771 -DE/DX = 0.0 ! ! D81 D(22,19,21,15) 99.5667 -DE/DX = 0.0 ! ! D82 D(23,19,21,15) -139.4506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628052 -0.668614 1.487581 2 1 0 -0.558429 -1.276508 2.385592 3 6 0 -0.628091 0.670135 1.486848 4 6 0 -0.733175 -1.294548 0.116326 5 1 0 -0.714182 -2.387777 0.150986 6 6 0 -0.733251 1.294562 0.114909 7 1 0 -0.714319 2.387830 0.148374 8 1 0 -0.558504 1.279017 2.384193 9 6 0 -2.039134 -0.778388 -0.556830 10 6 0 -2.039174 0.777591 -0.557689 11 1 0 -2.903971 1.169615 -0.014016 12 1 0 -2.103937 1.167563 -1.581468 13 1 0 -2.103890 -1.169495 -1.580175 14 1 0 -2.903901 -1.169856 -0.012710 15 6 0 0.434785 -0.777342 -0.760461 16 6 0 0.434749 0.776464 -0.761299 17 1 0 0.339205 1.186817 -1.774223 18 1 0 0.339234 -1.188792 -1.772940 19 6 0 2.343448 0.000159 0.277092 20 8 0 1.723139 1.143680 -0.275768 21 8 0 1.723207 -1.143973 -0.274577 22 1 0 2.246882 0.000729 1.372589 23 1 0 3.402634 0.000039 -0.007524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 C 1.511021 2.276056 2.397781 0.000000 5 H 2.179318 2.500528 3.338078 1.093943 0.000000 6 C 2.397781 3.434672 1.511021 2.589111 3.682566 7 H 3.338078 4.296140 2.179317 3.682565 4.775607 8 H 2.145231 2.555525 1.086650 3.434672 4.296141 9 C 2.486527 3.331435 2.875044 1.557270 2.201507 10 C 2.875049 3.882633 2.486531 2.540412 3.503909 11 H 3.288417 4.152494 2.771588 3.286555 4.180603 12 H 3.868959 4.909139 3.440947 3.289906 4.192047 13 H 3.440946 4.257606 3.868960 2.184631 2.532275 14 H 2.771571 3.356258 3.288397 2.178130 2.510975 15 C 2.489003 3.336659 2.876681 1.549319 2.178156 16 C 2.876674 3.886389 2.488996 2.534435 3.487797 17 H 3.875251 4.917090 3.440524 3.298688 4.194494 18 H 3.440526 4.255218 3.875248 2.174987 2.499749 19 C 3.277553 3.807432 3.277564 3.341815 3.881655 20 O 3.452810 4.259776 2.976465 3.483126 4.312057 21 O 2.976505 3.507125 3.452855 2.491845 2.769300 22 H 2.954063 3.244577 2.954088 3.483774 3.995645 23 H 4.350731 4.800686 4.350738 4.335459 4.761824 6 7 8 9 10 6 C 0.000000 7 H 1.093943 0.000000 8 H 2.276056 2.500526 0.000000 9 C 2.540410 3.503909 3.882627 0.000000 10 C 1.557268 2.201508 3.331439 1.555979 0.000000 11 H 2.178132 2.510974 3.356276 2.199387 1.094137 12 H 2.184629 2.532280 4.257611 2.200183 1.097449 13 H 3.289915 4.192058 4.909139 1.097449 2.200184 14 H 3.286544 4.180592 4.152470 1.094137 2.199387 15 C 2.534437 3.487798 3.886398 2.482286 2.929063 16 C 1.549319 2.178155 3.336650 2.929073 2.482288 17 H 2.174992 2.499745 4.255210 3.316711 2.702612 18 H 3.298673 4.194478 4.917090 2.702590 3.316674 19 C 3.341835 3.881685 3.807451 4.528641 4.528647 20 O 2.491835 2.769297 3.507079 4.234151 3.790581 21 O 3.483150 4.312081 4.259829 3.790584 4.234156 22 H 3.483813 3.995705 3.244620 4.764411 4.764427 23 H 4.335472 4.761843 4.800699 5.524538 5.524540 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.926503 2.337058 0.000000 14 H 2.339472 2.926511 1.759819 0.000000 15 C 3.936383 3.301790 2.696402 3.443839 0.000000 16 C 3.443842 2.696398 3.301818 3.936385 1.553806 17 H 3.690097 2.450810 3.399790 4.378878 2.212412 18 H 4.378844 3.399729 2.450793 3.690081 1.097057 19 C 5.384030 4.959467 4.959471 5.384013 2.307384 20 O 4.634580 4.043752 4.658155 5.179879 2.363283 21 O 5.179899 4.658132 4.043750 4.634585 1.424968 22 H 5.460793 5.386797 5.386786 5.460759 2.904995 23 H 6.414141 5.844890 5.844899 6.414130 3.159013 16 17 18 19 20 16 C 0.000000 17 H 1.097057 0.000000 18 H 2.212413 2.375609 0.000000 19 C 2.307388 3.103714 3.103725 0.000000 20 O 1.424969 2.040221 3.097925 1.413534 0.000000 21 O 2.363281 3.097899 2.040216 1.413533 2.287652 22 H 2.905007 3.866324 3.866320 1.099744 2.073095 23 H 3.159011 3.730183 3.730205 1.096759 2.049530 21 22 23 21 O 0.000000 22 H 2.073097 0.000000 23 H 2.049525 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 -0.632212 -0.669340 1.479917 2 1 0 -0.566518 -1.277706 2.377904 3 6 0 -0.632223 0.669409 1.479885 4 6 0 -0.731366 -1.294554 0.107889 5 1 0 -0.712546 -2.387801 0.142059 6 6 0 -0.731386 1.294557 0.107828 7 1 0 -0.712579 2.387806 0.141948 8 1 0 -0.566538 1.277819 2.377844 9 6 0 -2.034367 -0.778013 -0.570685 10 6 0 -2.034374 0.777966 -0.570730 11 1 0 -2.901525 1.169724 -0.030629 12 1 0 -2.094663 1.168475 -1.594577 13 1 0 -2.094667 -1.168583 -1.594508 14 1 0 -2.901506 -1.169747 -0.030548 15 6 0 0.440417 -0.776914 -0.763525 16 6 0 0.440414 0.776893 -0.763549 17 1 0 0.349297 1.187778 -1.776665 18 1 0 0.349275 -1.187831 -1.776626 19 6 0 2.344552 0.000003 0.282750 20 8 0 1.726681 1.143826 -0.272211 21 8 0 1.726700 -1.143826 -0.272218 22 1 0 2.243209 0.000002 1.377815 23 1 0 3.404968 0.000009 0.002756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622975 1.0592402 ********************************************************************** 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 0.23840 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 1.95744 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 3.14582 4.02867 4.18226 4.20413 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 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00007 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00002 0.00003 0.00005 -0.00001 -0.00009 8 3PY -0.00002 0.00006 -0.00012 0.00040 -0.00207 9 3PZ 0.00000 -0.00019 -0.00044 -0.00041 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 16 2 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 17 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 18 3 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 19 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 20 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 21 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 22 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 23 3S 0.00010 0.00024 0.00091 0.00003 0.00294 24 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 25 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 26 3PZ -0.00002 -0.00019 -0.00044 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0.00000 0.00000 0.00000 0.00000 0.00001 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 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 -0.00004 0.00001 -0.00003 -0.00028 187 2S 0.00002 -0.00027 0.00070 -0.00097 -0.00771 188 23 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 189 2S 0.00008 -0.00143 -0.00449 -0.00122 0.00065 161 162 163 164 165 161 3S 0.77606 162 3PX 0.00000 0.22228 163 3PY 0.00000 0.00000 0.27957 164 3PZ 0.00000 0.00000 0.00000 0.36459 165 4XX -0.00132 0.00000 0.00000 0.00000 0.00111 166 4YY -0.01321 0.00000 0.00000 0.00000 -0.00010 167 4ZZ -0.00727 0.00000 0.00000 0.00000 -0.00001 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 21 O 1S -0.00002 0.00000 0.00003 0.00000 0.00000 172 2S 0.00040 0.00000 -0.00077 0.00000 0.00000 173 2PX 0.00000 -0.00018 0.00000 0.00000 0.00000 174 2PY -0.00123 0.00000 -0.00636 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 176 3S 0.00680 0.00000 -0.00601 0.00000 -0.00003 177 3PX 0.00000 -0.00156 0.00000 0.00000 0.00000 178 3PY -0.00601 0.00000 -0.02523 0.00000 -0.00010 179 3PZ 0.00000 0.00000 0.00000 0.00039 0.00000 180 4XX -0.00003 0.00000 -0.00010 0.00000 0.00000 181 4YY -0.00031 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 -0.00163 0.00051 -0.00043 -0.00665 -0.00001 187 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 188 23 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 189 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 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 0.00007 0.00000 0.00002 0.00002 187 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 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 0.17781 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 -0.00004 0.00001 -0.00003 -0.00028 187 2S 0.00002 -0.00027 0.00070 -0.00097 -0.00771 188 23 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 189 2S 0.00008 -0.00143 -0.00449 -0.00122 0.00065 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 -0.00163 0.00051 -0.00043 -0.00665 -0.00001 187 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 188 23 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 189 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 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 0.00007 0.00000 0.00002 0.00002 187 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 186 187 188 189 186 22 H 1S 0.22463 187 2S 0.12338 0.20222 188 23 H 1S -0.00073 -0.01242 0.22445 189 2S -0.01212 -0.04459 0.11699 0.16893 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 H 1S 0.53063 17 2S 0.33829 18 3 C 1S 1.99210 19 2S 0.70555 20 2PX 0.57244 21 2PY 0.76838 22 2PZ 0.71952 23 3S 0.52502 24 3PX 0.42257 25 3PY 0.19649 26 3PZ 0.20268 27 4XX -0.02404 28 4YY 0.00293 29 4ZZ 0.00779 30 4XY 0.00574 31 4XZ 0.00254 32 4YZ 0.01428 33 4 C 1S 1.99291 34 2S 0.68139 35 2PX 0.68370 36 2PY 0.72317 37 2PZ 0.69257 38 3S 0.58887 39 3PX 0.23186 40 3PY 0.29443 41 3PZ 0.23490 42 4XX -0.00571 43 4YY 0.01097 44 4ZZ -0.00379 45 4XY 0.00546 46 4XZ 0.01077 47 4YZ 0.00647 48 5 H 1S 0.53453 49 2S 0.33361 50 6 C 1S 1.99291 51 2S 0.68139 52 2PX 0.68370 53 2PY 0.72317 54 2PZ 0.69257 55 3S 0.58887 56 3PX 0.23186 57 3PY 0.29443 58 3PZ 0.23490 59 4XX -0.00571 60 4YY 0.01097 61 4ZZ -0.00379 62 4XY 0.00546 63 4XZ 0.01077 64 4YZ 0.00647 65 7 H 1S 0.53453 66 2S 0.33361 67 8 H 1S 0.53063 68 2S 0.33829 69 9 C 1S 1.99223 70 2S 0.68010 71 2PX 0.69711 72 2PY 0.68298 73 2PZ 0.71298 74 3S 0.59657 75 3PX 0.29641 76 3PY 0.27492 77 3PZ 0.31778 78 4XX 0.00155 79 4YY -0.00242 80 4ZZ 0.00533 81 4XY 0.00710 82 4XZ 0.00687 83 4YZ 0.00696 84 10 C 1S 1.99223 85 2S 0.68010 86 2PX 0.69711 87 2PY 0.68298 88 2PZ 0.71298 89 3S 0.59657 90 3PX 0.29641 91 3PY 0.27492 92 3PZ 0.31778 93 4XX 0.00155 94 4YY -0.00242 95 4ZZ 0.00533 96 4XY 0.00710 97 4XZ 0.00687 98 4YZ 0.00696 99 11 H 1S 0.53091 100 2S 0.32221 101 12 H 1S 0.53121 102 2S 0.33293 103 13 H 1S 0.53121 104 2S 0.33293 105 14 H 1S 0.53091 106 2S 0.32221 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 H 1S 0.53916 138 2S 0.32744 139 18 H 1S 0.53916 140 2S 0.32744 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 0.24304 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 0.54247 187 2S 0.33106 188 23 H 1S 0.54209 189 2S 0.31911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941696 0.367828 0.664726 0.360506 -0.036686 -0.045470 2 H 0.367828 0.592201 -0.047095 -0.042708 -0.005661 0.005446 3 C 0.664726 -0.047095 4.941697 -0.045469 0.006232 0.360505 4 C 0.360506 -0.042708 -0.045469 5.082385 0.369219 0.008009 5 H -0.036686 -0.005661 0.006232 0.369219 0.606830 0.000148 6 C -0.045470 0.005446 0.360505 0.008009 0.000148 5.082382 7 H 0.006232 -0.000137 -0.036686 0.000148 0.000001 0.369219 8 H -0.047095 -0.006758 0.367828 0.005446 -0.000137 -0.042708 9 C -0.029883 0.003026 -0.030771 0.327551 -0.036562 -0.043914 10 C -0.030770 -0.000116 -0.029883 -0.043914 0.005288 0.327553 11 H 0.002201 -0.000009 -0.004543 0.001518 -0.000133 -0.025572 12 H 0.000968 0.000018 0.005205 0.001133 -0.000157 -0.036319 13 H 0.005205 -0.000170 0.000968 -0.036319 -0.001859 0.001133 14 H -0.004543 0.000506 0.002201 -0.025572 -0.002562 0.001518 15 C -0.026687 0.002309 -0.028432 0.343218 -0.037270 -0.048106 16 C -0.028431 0.000063 -0.026688 -0.048107 0.005480 0.343220 17 H 0.000872 0.000019 0.005960 0.002838 -0.000193 -0.064674 18 H 0.005960 -0.000173 0.000872 -0.064674 -0.003932 0.002838 19 C 0.001171 -0.000082 0.001171 0.000408 -0.000365 0.000408 20 O -0.000936 -0.000027 0.005344 0.000023 -0.000065 -0.049863 21 O 0.005344 0.000132 -0.000935 -0.049861 0.000432 0.000024 22 H 0.001423 0.000313 0.001422 0.002649 0.000090 0.002649 23 H 0.000368 -0.000003 0.000368 -0.000444 -0.000004 -0.000444 7 8 9 10 11 12 1 C 0.006232 -0.047095 -0.029883 -0.030770 0.002201 0.000968 2 H -0.000137 -0.006758 0.003026 -0.000116 -0.000009 0.000018 3 C -0.036686 0.367828 -0.030771 -0.029883 -0.004543 0.005205 4 C 0.000148 0.005446 0.327551 -0.043914 0.001518 0.001133 5 H 0.000001 -0.000137 -0.036562 0.005288 -0.000133 -0.000157 6 C 0.369219 -0.042708 -0.043914 0.327553 -0.025572 -0.036319 7 H 0.606830 -0.005661 0.005288 -0.036562 -0.002562 -0.001858 8 H -0.005661 0.592201 -0.000116 0.003026 0.000506 -0.000170 9 C 0.005288 -0.000116 5.111681 0.351543 -0.030269 -0.032473 10 C -0.036562 0.003026 0.351543 5.111679 0.367223 0.360620 11 H -0.002562 0.000506 -0.030269 0.367223 0.583397 -0.036783 12 H -0.001858 -0.000170 -0.032473 0.360620 -0.036783 0.605968 13 H -0.000157 0.000018 0.360620 -0.032473 0.004279 -0.008683 14 H -0.000133 -0.000009 0.367222 -0.030269 -0.009863 0.004279 15 C 0.005480 0.000063 -0.033795 -0.016249 0.000220 0.001435 16 C -0.037270 0.002309 -0.016249 -0.033795 0.003783 -0.005205 17 H -0.003932 -0.000173 0.000491 0.000160 -0.000230 0.006535 18 H -0.000193 0.000019 0.000160 0.000491 0.000020 -0.000441 19 C -0.000365 -0.000082 -0.000047 -0.000047 0.000002 -0.000008 20 O 0.000432 0.000132 0.000215 0.002811 -0.000061 0.000069 21 O -0.000065 -0.000027 0.002811 0.000215 0.000001 0.000001 22 H 0.000090 0.000313 -0.000086 -0.000086 0.000001 -0.000003 23 H -0.000004 -0.000003 0.000014 0.000014 0.000000 0.000000 13 14 15 16 17 18 1 C 0.005205 -0.004543 -0.026687 -0.028431 0.000872 0.005960 2 H -0.000170 0.000506 0.002309 0.000063 0.000019 -0.000173 3 C 0.000968 0.002201 -0.028432 -0.026688 0.005960 0.000872 4 C -0.036319 -0.025572 0.343218 -0.048107 0.002838 -0.064674 5 H -0.001859 -0.002562 -0.037270 0.005480 -0.000193 -0.003932 6 C 0.001133 0.001518 -0.048106 0.343220 -0.064674 0.002838 7 H -0.000157 -0.000133 0.005480 -0.037270 -0.003932 -0.000193 8 H 0.000018 -0.000009 0.000063 0.002309 -0.000173 0.000019 9 C 0.360620 0.367222 -0.033795 -0.016249 0.000491 0.000160 10 C -0.032473 -0.030269 -0.016249 -0.033795 0.000160 0.000491 11 H 0.004279 -0.009863 0.000220 0.003783 -0.000230 0.000020 12 H -0.008683 0.004279 0.001435 -0.005205 0.006535 -0.000441 13 H 0.605967 -0.036783 -0.005205 0.001435 -0.000441 0.006535 14 H -0.036783 0.583398 0.003783 0.000220 0.000020 -0.000230 15 C -0.005205 0.003783 4.892628 0.331144 -0.034799 0.365726 16 C 0.001435 0.000220 0.331144 4.892630 0.365725 -0.034798 17 H -0.000441 0.000020 -0.034799 0.365725 0.627301 -0.005568 18 H 0.006535 -0.000230 0.365726 -0.034798 -0.005568 0.627300 19 C -0.000008 0.000002 -0.059601 -0.059602 0.006308 0.006309 20 O 0.000001 0.000001 -0.036360 0.246285 -0.041649 0.002296 21 O 0.000069 -0.000061 0.246287 -0.036361 0.002296 -0.041650 22 H -0.000003 0.000001 0.001235 0.001236 -0.000527 -0.000527 23 H 0.000000 0.000000 0.003252 0.003252 0.000260 0.000260 19 20 21 22 23 1 C 0.001171 -0.000936 0.005344 0.001423 0.000368 2 H -0.000082 -0.000027 0.000132 0.000313 -0.000003 3 C 0.001171 0.005344 -0.000935 0.001422 0.000368 4 C 0.000408 0.000023 -0.049861 0.002649 -0.000444 5 H -0.000365 -0.000065 0.000432 0.000090 -0.000004 6 C 0.000408 -0.049863 0.000024 0.002649 -0.000444 7 H -0.000365 0.000432 -0.000065 0.000090 -0.000004 8 H -0.000082 0.000132 -0.000027 0.000313 -0.000003 9 C -0.000047 0.000215 0.002811 -0.000086 0.000014 10 C -0.000047 0.002811 0.000215 -0.000086 0.000014 11 H 0.000002 -0.000061 0.000001 0.000001 0.000000 12 H -0.000008 0.000069 0.000001 -0.000003 0.000000 13 H -0.000008 0.000001 0.000069 -0.000003 0.000000 14 H 0.000002 0.000001 -0.000061 0.000001 0.000000 15 C -0.059601 -0.036360 0.246287 0.001235 0.003252 16 C -0.059602 0.246285 -0.036361 0.001236 0.003252 17 H 0.006308 -0.041649 0.002296 -0.000527 0.000260 18 H 0.006309 0.002296 -0.041650 -0.000527 0.000260 19 C 4.639604 0.264797 0.264798 0.358832 0.364983 20 O 0.264797 8.247640 -0.048661 -0.049626 -0.034085 21 O 0.264798 -0.048661 8.247636 -0.049625 -0.034085 22 H 0.358832 -0.049626 -0.049625 0.673620 -0.069858 23 H 0.364983 -0.034085 -0.034085 -0.069858 0.627353 Mulliken charges: 1 1 C -0.113998 2 H 0.131077 3 C -0.113997 4 C -0.147984 5 H 0.131865 6 C -0.147983 7 H 0.131865 8 H 0.131078 9 C -0.276459 10 C -0.276459 11 H 0.146875 12 H 0.135870 13 H 0.135870 14 H 0.146875 15 C 0.129725 16 C 0.129724 17 H 0.133402 18 H 0.133402 19 C 0.211413 20 O -0.508717 21 O -0.508716 22 H 0.126467 23 H 0.138805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 3 C 0.017081 4 C -0.016119 6 C -0.016118 9 C 0.006286 10 C 0.006286 15 C 0.263126 16 C 0.263125 19 C 0.476685 20 O -0.508717 21 O -0.508716 Electronic spatial extent (au): = 1343.1040 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= -65.8810 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= 0.0001 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0002 XXZ= 3.2840 XZZ= 5.0457 YZZ= -0.0001 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7035 YYYY= -445.6101 ZZZZ= -349.6679 XXXY= 0.0003 XXXZ= 5.4136 YYYX= -0.0003 YYYZ= 0.0003 ZZZX= -2.3189 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0002 YYXZ= -0.8283 ZZXY= 0.0001 N-N= 6.749066206141D+02 E-N=-2.515053769915D+03 KE= 4.960199756076D+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 2.271091 13 O -0.988644 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487951 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004353 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185422 29 O -0.410118 1.247950 30 O -0.400080 1.349449 31 O -0.392427 1.552678 32 O -0.380534 1.272570 33 O -0.377142 1.418574 34 O -0.348714 1.567189 35 O -0.344939 1.574101 36 O -0.325572 2.237090 37 O -0.309059 1.459702 38 O -0.302317 1.580021 39 O -0.261940 1.612204 40 O -0.257652 2.138164 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288845 45 V 0.116761 0.925706 46 V 0.126804 1.647533 47 V 0.139418 1.036992 48 V 0.145294 1.227531 49 V 0.145501 1.326049 50 V 0.161939 1.279271 51 V 0.163582 1.437121 52 V 0.165199 1.462198 53 V 0.184129 1.231463 54 V 0.185444 1.244470 55 V 0.195132 1.330529 56 V 0.206792 1.720917 57 V 0.211609 1.642431 58 V 0.224739 1.678899 59 V 0.228396 1.345004 60 V 0.238405 2.262697 61 V 0.239835 1.342935 62 V 0.256816 1.671847 63 V 0.284357 1.908809 64 V 0.316902 2.134029 65 V 0.344926 1.940992 66 V 0.412314 2.084072 67 V 0.414580 2.306910 68 V 0.482693 1.591794 69 V 0.507009 2.120537 70 V 0.527164 1.955144 71 V 0.535600 1.884542 72 V 0.540798 2.627005 73 V 0.559944 2.117043 74 V 0.564685 2.336906 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488702 79 V 0.637086 2.072864 80 V 0.639006 2.727391 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686550 2.258099 84 V 0.708335 2.306677 85 V 0.730287 2.110506 86 V 0.752589 2.250409 87 V 0.794190 2.417479 88 V 0.802983 2.483147 89 V 0.817738 2.356045 90 V 0.825673 2.815877 91 V 0.838850 2.570422 92 V 0.841881 2.706111 93 V 0.854249 2.520617 94 V 0.856024 2.398257 95 V 0.857284 2.699941 96 V 0.876614 2.743622 97 V 0.888610 2.396606 98 V 0.889500 2.818867 99 V 0.899358 2.612434 100 V 0.919023 2.545507 101 V 0.931547 2.697237 102 V 0.948392 2.792772 103 V 0.962358 2.762708 104 V 0.964048 2.503744 105 V 0.977223 2.597600 106 V 1.008644 2.595915 107 V 1.070068 2.655768 108 V 1.107316 2.604103 109 V 1.108403 2.749572 110 V 1.147202 2.600380 111 V 1.178598 2.470599 112 V 1.195583 2.769843 113 V 1.215934 2.252884 114 V 1.272005 2.385675 115 V 1.284792 2.421367 116 V 1.300879 2.671121 117 V 1.385273 2.960373 118 V 1.393039 2.854088 119 V 1.479628 2.625837 120 V 1.495971 2.645312 121 V 1.503248 2.698775 122 V 1.566464 2.836016 123 V 1.618787 2.806166 124 V 1.636165 2.820498 125 V 1.681342 2.894474 126 V 1.707063 3.007275 127 V 1.707861 2.953003 128 V 1.712532 3.023380 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075322 133 V 1.834617 3.160424 134 V 1.851491 3.053069 135 V 1.865302 3.147531 136 V 1.878028 3.566523 137 V 1.928309 3.416690 138 V 1.957435 3.268097 139 V 1.959291 3.421996 140 V 1.999321 3.447020 141 V 2.013071 3.952879 142 V 2.026601 3.614264 143 V 2.043207 3.410280 144 V 2.045763 3.629242 145 V 2.059921 3.704478 146 V 2.110503 3.472697 147 V 2.117961 3.452021 148 V 2.137186 3.626197 149 V 2.218586 3.817079 150 V 2.222345 3.630897 151 V 2.245368 3.718436 152 V 2.250942 3.954255 153 V 2.282064 3.635573 154 V 2.285167 3.656077 155 V 2.310644 3.676154 156 V 2.364174 3.797315 157 V 2.417373 3.754906 158 V 2.420579 3.906934 159 V 2.446787 3.920770 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967512 163 V 2.546862 4.033786 164 V 2.589886 4.107257 165 V 2.630360 4.334969 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184089 169 V 2.699856 4.172212 170 V 2.702999 4.205269 171 V 2.743157 4.380077 172 V 2.819708 4.336334 173 V 2.843540 4.520621 174 V 2.878590 4.677367 175 V 2.888331 4.567136 176 V 2.937282 4.677534 177 V 2.970389 4.504518 178 V 3.145815 5.105372 179 V 4.028669 10.807896 180 V 4.182259 10.211089 181 V 4.204134 10.679779 182 V 4.275298 10.184719 183 V 4.293749 10.399078 184 V 4.418462 10.691715 185 V 4.422061 10.511262 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154860 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199756076D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C9H12O2|JD2615|20- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6280516103,- 0.6686135532,1.4875808616|H,-0.5584286142,-1.276508273,2.3855920306|C, -0.6280914596,0.6701352062,1.4868480288|C,-0.7331749464,-1.2945481249, 0.116325778|H,-0.7141824671,-2.3877770697,0.1509864146|C,-0.7332507191 ,1.2945623836,0.1149087846|H,-0.714318891,2.3878295641,0.1483739062|H, -0.5585044941,1.2790166426,2.3841933172|C,-2.0391338774,-0.7783877044, -0.5568295277|C,-2.0391744633,0.7775909255,-0.557689111|H,-2.903970823 ,1.16961535,-0.0140164971|H,-2.1039372598,1.1675626179,-1.5814677301|H ,-2.1038902083,-1.1694952571,-1.5801749616|H,-2.9039011184,-1.16985612 08,-0.0127101396|C,0.4347850264,-0.7773420508,-0.7604613837|C,0.434748 6356,0.7764638905,-0.7612987514|H,0.3392049236,1.1868165118,-1.7742232 697|H,0.3392344276,-1.1887920225,-1.7729396339|C,2.3434484583,0.000159 1462,0.2770922484|O,1.7231386794,1.1436795015,-0.2757677325|O,1.723207 0014,-1.1439725034,-0.2745767029|H,2.2468822808,0.0007292267,1.3725887 434|H,3.402633519,0.0000387132,-0.007523672||Version=EM64W-G09RevD.01| State=1-A|HF=-500.5857096|RMSD=6.045e-009|RMSF=2.693e-005|Dipole=-0.65 90003,-0.0000023,0.0375421|Quadrupole=-0.6954667,-1.3341005,2.0295673, 0.0007936,1.4607291,0.0017742|PG=C01 [X(C9H12O2)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 10 minutes 55.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:44:51 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\product_minimise_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6280516103,-0.6686135532,1.4875808616 H,0,-0.5584286142,-1.276508273,2.3855920306 C,0,-0.6280914596,0.6701352062,1.4868480288 C,0,-0.7331749464,-1.2945481249,0.116325778 H,0,-0.7141824671,-2.3877770697,0.1509864146 C,0,-0.7332507191,1.2945623836,0.1149087846 H,0,-0.714318891,2.3878295641,0.1483739062 H,0,-0.5585044941,1.2790166426,2.3841933172 C,0,-2.0391338774,-0.7783877044,-0.5568295277 C,0,-2.0391744633,0.7775909255,-0.557689111 H,0,-2.903970823,1.16961535,-0.0140164971 H,0,-2.1039372598,1.1675626179,-1.5814677301 H,0,-2.1038902083,-1.1694952571,-1.5801749616 H,0,-2.9039011184,-1.1698561208,-0.0127101396 C,0,0.4347850264,-0.7773420508,-0.7604613837 C,0,0.4347486356,0.7764638905,-0.7612987514 H,0,0.3392049236,1.1868165118,-1.7742232697 H,0,0.3392344276,-1.1887920225,-1.7729396339 C,0,2.3434484583,0.0001591462,0.2770922484 O,0,1.7231386794,1.1436795015,-0.2757677325 O,0,1.7232070014,-1.1439725034,-0.2745767029 H,0,2.2468822808,0.0007292267,1.3725887434 H,0,3.402633519,0.0000387132,-0.007523672 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.511 calculate D2E/DX2 analytically ! ! R4 R(3,6) 1.511 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.556 calculate D2E/DX2 analytically ! ! R13 R(9,13) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5538 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0971 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.425 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(16,20) 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) 1.0997 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0472 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.5124 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A4 A(1,3,6) 114.4405 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 124.0472 calculate D2E/DX2 analytically ! ! A6 A(6,3,8) 121.5124 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 112.5826 calculate D2E/DX2 analytically ! ! A8 A(1,4,9) 108.2596 calculate D2E/DX2 analytically ! ! A9 A(1,4,15) 108.8347 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 111.069 calculate D2E/DX2 analytically ! ! A11 A(5,4,15) 109.7826 calculate D2E/DX2 analytically ! ! A12 A(9,4,15) 106.0766 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 112.5825 calculate D2E/DX2 analytically ! ! A14 A(3,6,10) 108.2599 calculate D2E/DX2 analytically ! ! A15 A(3,6,16) 108.8342 calculate D2E/DX2 analytically ! ! A16 A(7,6,10) 111.0691 calculate D2E/DX2 analytically ! ! A17 A(7,6,16) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(10,6,16) 106.0768 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(4,9,13) 109.5385 calculate D2E/DX2 analytically ! ! A21 A(4,9,14) 109.2238 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 110.8463 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 110.98 calculate D2E/DX2 analytically ! ! A24 A(13,9,14) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(6,10,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(6,10,11) 109.224 calculate D2E/DX2 analytically ! ! A27 A(6,10,12) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,10,12) 110.8462 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 109.5188 calculate D2E/DX2 analytically ! ! A32 A(4,15,18) 109.3554 calculate D2E/DX2 analytically ! ! A33 A(4,15,21) 113.7508 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 104.9215 calculate D2E/DX2 analytically ! ! A36 A(18,15,21) 107.2743 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(6,16,17) 109.3558 calculate D2E/DX2 analytically ! ! A39 A(6,16,20) 113.7501 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 111.9964 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 107.2746 calculate D2E/DX2 analytically ! ! A43 A(20,19,21) 108.035 calculate D2E/DX2 analytically ! ! A44 A(20,19,22) 110.5274 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 108.8077 calculate D2E/DX2 analytically ! ! A46 A(21,19,22) 110.5277 calculate D2E/DX2 analytically ! ! A47 A(21,19,23) 108.8074 calculate D2E/DX2 analytically ! ! A48 A(22,19,23) 110.0783 calculate D2E/DX2 analytically ! ! A49 A(16,20,19) 108.7577 calculate D2E/DX2 analytically ! ! A50 A(15,21,19) 108.7575 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,6) 179.9497 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) -0.0001 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,8) -179.9497 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -0.8759 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 122.2999 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -122.8247 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,5) 179.0753 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,9) -57.7489 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,15) 57.1265 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,7) -179.075 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,10) 57.7488 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,16) -57.1267 calculate D2E/DX2 analytically ! ! D14 D(8,3,6,7) 0.8761 calculate D2E/DX2 analytically ! ! D15 D(8,3,6,10) -122.3001 calculate D2E/DX2 analytically ! ! D16 D(8,3,6,16) 122.8244 calculate D2E/DX2 analytically ! ! D17 D(1,4,9,10) 54.7011 calculate D2E/DX2 analytically ! ! D18 D(1,4,9,13) 176.3727 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,14) -66.9372 calculate D2E/DX2 analytically ! ! D20 D(5,4,9,10) 178.7882 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,13) -59.5402 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,14) 57.15 calculate D2E/DX2 analytically ! ! D23 D(15,4,9,10) -61.9707 calculate D2E/DX2 analytically ! ! D24 D(15,4,9,13) 59.701 calculate D2E/DX2 analytically ! ! D25 D(15,4,9,14) 176.3911 calculate D2E/DX2 analytically ! ! D26 D(1,4,15,16) -54.2157 calculate D2E/DX2 analytically ! ! D27 D(1,4,15,18) -177.2894 calculate D2E/DX2 analytically ! ! D28 D(1,4,15,21) 62.8143 calculate D2E/DX2 analytically ! ! D29 D(5,4,15,16) -177.849 calculate D2E/DX2 analytically ! ! D30 D(5,4,15,18) 59.0773 calculate D2E/DX2 analytically ! ! D31 D(5,4,15,21) -60.8189 calculate D2E/DX2 analytically ! ! D32 D(9,4,15,16) 62.0686 calculate D2E/DX2 analytically ! ! D33 D(9,4,15,18) -61.005 calculate D2E/DX2 analytically ! ! D34 D(9,4,15,21) 179.0987 calculate D2E/DX2 analytically ! ! D35 D(3,6,10,9) -54.7002 calculate D2E/DX2 analytically ! ! D36 D(3,6,10,11) 66.9382 calculate D2E/DX2 analytically ! ! D37 D(3,6,10,12) -176.3716 calculate D2E/DX2 analytically ! ! D38 D(7,6,10,9) -178.7875 calculate D2E/DX2 analytically ! ! D39 D(7,6,10,11) -57.1491 calculate D2E/DX2 analytically ! ! D40 D(7,6,10,12) 59.5411 calculate D2E/DX2 analytically ! ! D41 D(16,6,10,9) 61.9712 calculate D2E/DX2 analytically ! ! D42 D(16,6,10,11) -176.3904 calculate D2E/DX2 analytically ! ! D43 D(16,6,10,12) -59.7002 calculate D2E/DX2 analytically ! ! D44 D(3,6,16,15) 54.2173 calculate D2E/DX2 analytically ! ! D45 D(3,6,16,17) 177.2911 calculate D2E/DX2 analytically ! ! D46 D(3,6,16,20) -62.8125 calculate D2E/DX2 analytically ! ! D47 D(7,6,16,15) 177.8501 calculate D2E/DX2 analytically ! ! D48 D(7,6,16,17) -59.0761 calculate D2E/DX2 analytically ! ! D49 D(7,6,16,20) 60.8204 calculate D2E/DX2 analytically ! ! D50 D(10,6,16,15) -62.0673 calculate D2E/DX2 analytically ! ! D51 D(10,6,16,17) 61.0065 calculate D2E/DX2 analytically ! ! D52 D(10,6,16,20) -179.0971 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,6) -0.0006 calculate D2E/DX2 analytically ! ! D54 D(4,9,10,11) -120.5739 calculate D2E/DX2 analytically ! ! D55 D(4,9,10,12) 120.879 calculate D2E/DX2 analytically ! ! D56 D(13,9,10,6) -120.8804 calculate D2E/DX2 analytically ! ! D57 D(13,9,10,11) 118.5464 calculate D2E/DX2 analytically ! ! D58 D(13,9,10,12) -0.0008 calculate D2E/DX2 analytically ! ! D59 D(14,9,10,6) 120.5723 calculate D2E/DX2 analytically ! ! D60 D(14,9,10,11) -0.0009 calculate D2E/DX2 analytically ! ! D61 D(14,9,10,12) -118.5481 calculate D2E/DX2 analytically ! ! D62 D(4,15,16,6) -0.001 calculate D2E/DX2 analytically ! ! D63 D(4,15,16,17) -121.4974 calculate D2E/DX2 analytically ! ! D64 D(4,15,16,20) 122.4569 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,6) 121.4949 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,17) -0.0015 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,20) -116.0471 calculate D2E/DX2 analytically ! ! D68 D(21,15,16,6) -122.4598 calculate D2E/DX2 analytically ! ! D69 D(21,15,16,17) 116.0438 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,20) -0.0018 calculate D2E/DX2 analytically ! ! D71 D(4,15,21,19) -106.8074 calculate D2E/DX2 analytically ! ! D72 D(16,15,21,19) 12.8642 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,19) 132.1259 calculate D2E/DX2 analytically ! ! D74 D(6,16,20,19) 106.8102 calculate D2E/DX2 analytically ! ! D75 D(15,16,20,19) -12.8612 calculate D2E/DX2 analytically ! ! D76 D(17,16,20,19) -132.1229 calculate D2E/DX2 analytically ! ! D77 D(21,19,20,16) 21.4758 calculate D2E/DX2 analytically ! ! D78 D(22,19,20,16) -99.5681 calculate D2E/DX2 analytically ! ! D79 D(23,19,20,16) 139.4492 calculate D2E/DX2 analytically ! ! D80 D(20,19,21,15) -21.4771 calculate D2E/DX2 analytically ! ! D81 D(22,19,21,15) 99.5667 calculate D2E/DX2 analytically ! ! D82 D(23,19,21,15) -139.4506 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 -0.628052 -0.668614 1.487581 2 1 0 -0.558429 -1.276508 2.385592 3 6 0 -0.628091 0.670135 1.486848 4 6 0 -0.733175 -1.294548 0.116326 5 1 0 -0.714182 -2.387777 0.150986 6 6 0 -0.733251 1.294562 0.114909 7 1 0 -0.714319 2.387830 0.148374 8 1 0 -0.558504 1.279017 2.384193 9 6 0 -2.039134 -0.778388 -0.556830 10 6 0 -2.039174 0.777591 -0.557689 11 1 0 -2.903971 1.169615 -0.014016 12 1 0 -2.103937 1.167563 -1.581468 13 1 0 -2.103890 -1.169495 -1.580175 14 1 0 -2.903901 -1.169856 -0.012710 15 6 0 0.434785 -0.777342 -0.760461 16 6 0 0.434749 0.776464 -0.761299 17 1 0 0.339205 1.186817 -1.774223 18 1 0 0.339234 -1.188792 -1.772940 19 6 0 2.343448 0.000159 0.277092 20 8 0 1.723139 1.143680 -0.275768 21 8 0 1.723207 -1.143973 -0.274577 22 1 0 2.246882 0.000729 1.372589 23 1 0 3.402634 0.000039 -0.007524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086650 0.000000 3 C 1.338749 2.145231 0.000000 4 C 1.511021 2.276056 2.397781 0.000000 5 H 2.179318 2.500528 3.338078 1.093943 0.000000 6 C 2.397781 3.434672 1.511021 2.589111 3.682566 7 H 3.338078 4.296140 2.179317 3.682565 4.775607 8 H 2.145231 2.555525 1.086650 3.434672 4.296141 9 C 2.486527 3.331435 2.875044 1.557270 2.201507 10 C 2.875049 3.882633 2.486531 2.540412 3.503909 11 H 3.288417 4.152494 2.771588 3.286555 4.180603 12 H 3.868959 4.909139 3.440947 3.289906 4.192047 13 H 3.440946 4.257606 3.868960 2.184631 2.532275 14 H 2.771571 3.356258 3.288397 2.178130 2.510975 15 C 2.489003 3.336659 2.876681 1.549319 2.178156 16 C 2.876674 3.886389 2.488996 2.534435 3.487797 17 H 3.875251 4.917090 3.440524 3.298688 4.194494 18 H 3.440526 4.255218 3.875248 2.174987 2.499749 19 C 3.277553 3.807432 3.277564 3.341815 3.881655 20 O 3.452810 4.259776 2.976465 3.483126 4.312057 21 O 2.976505 3.507125 3.452855 2.491845 2.769300 22 H 2.954063 3.244577 2.954088 3.483774 3.995645 23 H 4.350731 4.800686 4.350738 4.335459 4.761824 6 7 8 9 10 6 C 0.000000 7 H 1.093943 0.000000 8 H 2.276056 2.500526 0.000000 9 C 2.540410 3.503909 3.882627 0.000000 10 C 1.557268 2.201508 3.331439 1.555979 0.000000 11 H 2.178132 2.510974 3.356276 2.199387 1.094137 12 H 2.184629 2.532280 4.257611 2.200183 1.097449 13 H 3.289915 4.192058 4.909139 1.097449 2.200184 14 H 3.286544 4.180592 4.152470 1.094137 2.199387 15 C 2.534437 3.487798 3.886398 2.482286 2.929063 16 C 1.549319 2.178155 3.336650 2.929073 2.482288 17 H 2.174992 2.499745 4.255210 3.316711 2.702612 18 H 3.298673 4.194478 4.917090 2.702590 3.316674 19 C 3.341835 3.881685 3.807451 4.528641 4.528647 20 O 2.491835 2.769297 3.507079 4.234151 3.790581 21 O 3.483150 4.312081 4.259829 3.790584 4.234156 22 H 3.483813 3.995705 3.244620 4.764411 4.764427 23 H 4.335472 4.761843 4.800699 5.524538 5.524540 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.926503 2.337058 0.000000 14 H 2.339472 2.926511 1.759819 0.000000 15 C 3.936383 3.301790 2.696402 3.443839 0.000000 16 C 3.443842 2.696398 3.301818 3.936385 1.553806 17 H 3.690097 2.450810 3.399790 4.378878 2.212412 18 H 4.378844 3.399729 2.450793 3.690081 1.097057 19 C 5.384030 4.959467 4.959471 5.384013 2.307384 20 O 4.634580 4.043752 4.658155 5.179879 2.363283 21 O 5.179899 4.658132 4.043750 4.634585 1.424968 22 H 5.460793 5.386797 5.386786 5.460759 2.904995 23 H 6.414141 5.844890 5.844899 6.414130 3.159013 16 17 18 19 20 16 C 0.000000 17 H 1.097057 0.000000 18 H 2.212413 2.375609 0.000000 19 C 2.307388 3.103714 3.103725 0.000000 20 O 1.424969 2.040221 3.097925 1.413534 0.000000 21 O 2.363281 3.097899 2.040216 1.413533 2.287652 22 H 2.905007 3.866324 3.866320 1.099744 2.073095 23 H 3.159011 3.730183 3.730205 1.096759 2.049530 21 22 23 21 O 0.000000 22 H 2.073097 0.000000 23 H 2.049525 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 -0.632212 -0.669340 1.479917 2 1 0 -0.566518 -1.277706 2.377904 3 6 0 -0.632223 0.669409 1.479885 4 6 0 -0.731366 -1.294554 0.107889 5 1 0 -0.712546 -2.387801 0.142059 6 6 0 -0.731386 1.294557 0.107828 7 1 0 -0.712579 2.387806 0.141948 8 1 0 -0.566538 1.277819 2.377844 9 6 0 -2.034367 -0.778013 -0.570685 10 6 0 -2.034374 0.777966 -0.570730 11 1 0 -2.901525 1.169724 -0.030629 12 1 0 -2.094663 1.168475 -1.594577 13 1 0 -2.094667 -1.168583 -1.594508 14 1 0 -2.901506 -1.169747 -0.030548 15 6 0 0.440417 -0.776914 -0.763525 16 6 0 0.440414 0.776893 -0.763549 17 1 0 0.349297 1.187778 -1.776665 18 1 0 0.349275 -1.187831 -1.776626 19 6 0 2.344552 0.000003 0.282750 20 8 0 1.726681 1.143826 -0.272211 21 8 0 1.726700 -1.143826 -0.272218 22 1 0 2.243209 0.000002 1.377815 23 1 0 3.404968 0.000009 0.002756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622975 1.0592402 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194707158286 -1.264868686746 2.796637436697 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 -1.194707158286 -1.264868686746 2.796637436697 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 -1.194707158286 -1.264868686746 2.796637436697 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194707158286 -1.264868686746 2.796637436697 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -1.070563030708 -2.414514744339 4.493588239908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -1.070563030708 -2.414514744339 4.493588239908 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -1.194727876435 1.265000208564 2.796577587479 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 8 SP 3 bf 19 - 22 -1.194727876435 1.265000208564 2.796577587479 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 9 SP 1 bf 23 - 26 -1.194727876435 1.265000208564 2.796577587479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -1.194727876435 1.265000208564 2.796577587479 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 11 S 6 bf 33 - 33 -1.382081062084 -2.446351906670 0.203879840643 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 12 SP 3 bf 34 - 37 -1.382081062084 -2.446351906670 0.203879840643 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 13 SP 1 bf 38 - 41 -1.382081062084 -2.446351906670 0.203879840643 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 14 D 1 bf 42 - 47 -1.382081062084 -2.446351906670 0.203879840643 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -1.346516117629 -4.512290006695 0.268452583834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -1.346516117629 -4.512290006695 0.268452583834 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 -1.382118685897 2.446358615578 0.203764650087 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 18 SP 3 bf 51 - 54 -1.382118685897 2.446358615578 0.203764650087 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 19 SP 1 bf 55 - 58 -1.382118685897 2.446358615578 0.203764650087 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 -1.382118685897 2.446358615578 0.203764650087 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.346579215197 4.512300000898 0.268242281520 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.346579215197 4.512300000898 0.268242281520 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.070602225736 2.414728195896 4.493474343792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.070602225736 2.414728195896 4.493474343792 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.844395774834 -1.470230920827 -1.078439131792 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 C9 Shell 26 SP 3 bf 70 - 73 -3.844395774834 -1.470230920827 -1.078439131792 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 C9 Shell 27 SP 1 bf 74 - 77 -3.844395774834 -1.470230920827 -1.078439131792 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.844395774834 -1.470230920827 -1.078439131792 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.844408963357 1.470143006731 -1.078523457955 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 C10 Shell 30 SP 3 bf 85 - 88 -3.844408963357 1.470143006731 -1.078523457955 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 C10 Shell 31 SP 1 bf 89 - 92 -3.844408963357 1.470143006731 -1.078523457955 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.844408963357 1.470143006731 -1.078523457955 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.483088172510 2.210458669618 -0.057880146663 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 -5.483088172510 2.210458669618 -0.057880146663 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.958340119891 2.208098568536 -3.013313686980 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 -3.958340119891 2.208098568536 -3.013313686980 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.958346607069 -2.208301446485 -3.013183957714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.958346607069 -2.208301446485 -3.013183957714 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -5.483052051348 -2.210502394330 -0.057726940939 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -5.483052051348 -2.210502394330 -0.057726940939 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 0.832267239986 -1.468153756711 -1.442854032866 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 C15 Shell 42 SP 3 bf 108 - 111 0.832267239986 -1.468153756711 -1.442854032866 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 C15 Shell 43 SP 1 bf 112 - 115 0.832267239986 -1.468153756711 -1.442854032866 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 0.832267239986 -1.468153756711 -1.442854032866 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.832261717381 1.468114362847 -1.442898494344 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 C16 Shell 46 SP 3 bf 123 - 126 0.832261717381 1.468114362847 -1.442898494344 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 C16 Shell 47 SP 1 bf 127 - 130 0.832261717381 1.468114362847 -1.442898494344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.832261717381 1.468114362847 -1.442898494344 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.660074898287 2.244574799108 -3.357411147626 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 0.660074898287 2.244574799108 -3.357411147626 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 0.660033928957 -2.244675384591 -3.357336985298 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 0.660033928957 -2.244675384591 -3.357336985298 0.1612777588D+00 0.1000000000D+01 Atom C19 Shell 53 S 6 bf 141 - 141 4.430561283252 0.000005948578 0.534319206898 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 4.430561283252 0.000005948578 0.534319206898 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 4.430561283252 0.000005948578 0.534319206898 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 56 D 1 bf 150 - 155 4.430561283252 0.000005948578 0.534319206898 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262954702162 2.161518343328 -0.514404898977 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 3.262954702162 2.161518343328 -0.514404898977 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 3.262954702162 2.161518343328 -0.514404898977 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262954702162 2.161518343328 -0.514404898977 0.8000000000D+00 0.1000000000D+01 Atom O21 Shell 61 S 6 bf 171 - 171 3.262991039987 -2.161518020938 -0.514418341036 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 3.262991039987 -2.161518020938 -0.514418341036 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 3.262991039987 -2.161518020938 -0.514418341036 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O21 Shell 64 D 1 bf 180 - 185 3.262991039987 -2.161518020938 -0.514418341036 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.239050858795 0.000002839681 2.603692304685 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 4.239050858795 0.000002839681 2.603692304685 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.434457598510 0.000017095505 0.005207402507 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 6.434457598510 0.000017095505 0.005207402507 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 674.9066206141 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: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\Uni Third Year\TS\Tasks\Task 2\Attempt 3\ENDO\product_minimise_b3lyp.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=0.65D-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. 54 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 7.78D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.47D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 404 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 0.23840 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 1.95744 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 3.14582 4.02867 4.18226 4.20413 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 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY -0.00001 -0.00004 -0.00003 -0.00007 -0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00006 0.00026 0.00091 0.00003 -0.00294 7 3PX -0.00002 0.00003 0.00005 -0.00001 -0.00009 8 3PY -0.00002 0.00006 -0.00012 0.00040 -0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00042 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 16 2 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 17 2S 0.00003 0.00008 -0.00001 0.00025 -0.00057 18 3 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 19 2S -0.00001 -0.00006 -0.00010 -0.00028 -0.00057 20 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 21 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 22 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 23 3S 0.00011 0.00024 0.00091 0.00002 0.00294 24 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 25 3PY -0.00003 -0.00005 0.00012 -0.00040 -0.00207 26 3PZ -0.00003 -0.00019 -0.00044 -0.00041 -0.00107 27 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 28 4YY -0.00003 0.00001 -0.00004 -0.00009 -0.00020 29 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 30 4XY -0.00002 0.00001 0.00001 -0.00006 -0.00009 31 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 32 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 33 4 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00136 34 2S 0.00006 0.00005 0.00017 -0.00022 0.00041 35 2PX 0.00005 0.00005 -0.00002 -0.00008 -0.00020 36 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 37 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 38 3S 0.00011 -0.00002 -0.00110 0.00327 -0.00560 39 3PX -0.00020 -0.00028 -0.00020 0.00182 -0.00267 40 3PY -0.00006 -0.00016 -0.00067 0.00047 -0.00144 41 3PZ -0.00009 -0.00026 -0.00051 -0.00050 0.00020 42 4XX 0.00003 -0.00001 0.00000 -0.00021 0.00014 43 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 44 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 45 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 46 4XZ 0.00002 0.00000 -0.00003 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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 -0.00163 0.00051 -0.00043 -0.00665 -0.00001 187 2S -0.00257 0.00347 -0.00319 -0.03076 -0.00029 188 23 H 1S -0.00211 -0.00432 -0.00042 0.00056 0.00013 189 2S -0.00475 -0.01643 -0.00340 0.00293 0.00094 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 0.00007 0.00000 0.00002 0.00002 187 2S -0.00015 0.00059 0.00001 0.00008 -0.00017 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00031 -0.00021 -0.00002 -0.00001 0.00001 186 187 188 189 186 22 H 1S 0.22463 187 2S 0.12338 0.20222 188 23 H 1S -0.00073 -0.01242 0.22445 189 2S -0.01212 -0.04459 0.11699 0.16893 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42258 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 H 1S 0.53063 17 2S 0.33829 18 3 C 1S 1.99210 19 2S 0.70555 20 2PX 0.57244 21 2PY 0.76838 22 2PZ 0.71952 23 3S 0.52502 24 3PX 0.42257 25 3PY 0.19649 26 3PZ 0.20268 27 4XX -0.02404 28 4YY 0.00293 29 4ZZ 0.00779 30 4XY 0.00574 31 4XZ 0.00254 32 4YZ 0.01428 33 4 C 1S 1.99291 34 2S 0.68139 35 2PX 0.68370 36 2PY 0.72317 37 2PZ 0.69257 38 3S 0.58887 39 3PX 0.23186 40 3PY 0.29443 41 3PZ 0.23490 42 4XX -0.00571 43 4YY 0.01097 44 4ZZ -0.00379 45 4XY 0.00546 46 4XZ 0.01077 47 4YZ 0.00647 48 5 H 1S 0.53453 49 2S 0.33361 50 6 C 1S 1.99291 51 2S 0.68139 52 2PX 0.68370 53 2PY 0.72317 54 2PZ 0.69257 55 3S 0.58887 56 3PX 0.23186 57 3PY 0.29443 58 3PZ 0.23490 59 4XX -0.00571 60 4YY 0.01097 61 4ZZ -0.00379 62 4XY 0.00546 63 4XZ 0.01077 64 4YZ 0.00647 65 7 H 1S 0.53453 66 2S 0.33361 67 8 H 1S 0.53063 68 2S 0.33829 69 9 C 1S 1.99223 70 2S 0.68010 71 2PX 0.69711 72 2PY 0.68298 73 2PZ 0.71298 74 3S 0.59657 75 3PX 0.29641 76 3PY 0.27492 77 3PZ 0.31778 78 4XX 0.00155 79 4YY -0.00242 80 4ZZ 0.00533 81 4XY 0.00710 82 4XZ 0.00687 83 4YZ 0.00696 84 10 C 1S 1.99223 85 2S 0.68010 86 2PX 0.69711 87 2PY 0.68298 88 2PZ 0.71298 89 3S 0.59657 90 3PX 0.29641 91 3PY 0.27492 92 3PZ 0.31778 93 4XX 0.00155 94 4YY -0.00242 95 4ZZ 0.00533 96 4XY 0.00710 97 4XZ 0.00687 98 4YZ 0.00696 99 11 H 1S 0.53091 100 2S 0.32221 101 12 H 1S 0.53121 102 2S 0.33293 103 13 H 1S 0.53121 104 2S 0.33293 105 14 H 1S 0.53091 106 2S 0.32221 107 15 C 1S 1.99261 108 2S 0.69756 109 2PX 0.60435 110 2PY 0.70764 111 2PZ 0.71347 112 3S 0.48199 113 3PX 0.13255 114 3PY 0.23491 115 3PZ 0.25930 116 4XX 0.00637 117 4YY -0.00086 118 4ZZ 0.00668 119 4XY 0.01078 120 4XZ 0.01509 121 4YZ 0.00783 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 H 1S 0.53916 138 2S 0.32744 139 18 H 1S 0.53916 140 2S 0.32744 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 0.24304 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 0.54247 187 2S 0.33106 188 23 H 1S 0.54209 189 2S 0.31911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941699 0.367828 0.664726 0.360506 -0.036686 -0.045470 2 H 0.367828 0.592201 -0.047095 -0.042708 -0.005661 0.005446 3 C 0.664726 -0.047095 4.941695 -0.045469 0.006232 0.360505 4 C 0.360506 -0.042708 -0.045469 5.082385 0.369219 0.008009 5 H -0.036686 -0.005661 0.006232 0.369219 0.606830 0.000148 6 C -0.045470 0.005446 0.360505 0.008009 0.000148 5.082381 7 H 0.006232 -0.000137 -0.036686 0.000148 0.000001 0.369219 8 H -0.047095 -0.006758 0.367828 0.005446 -0.000137 -0.042708 9 C -0.029883 0.003026 -0.030771 0.327551 -0.036562 -0.043914 10 C -0.030770 -0.000116 -0.029883 -0.043914 0.005288 0.327553 11 H 0.002201 -0.000009 -0.004543 0.001518 -0.000133 -0.025572 12 H 0.000968 0.000018 0.005205 0.001133 -0.000157 -0.036319 13 H 0.005205 -0.000170 0.000968 -0.036319 -0.001859 0.001133 14 H -0.004543 0.000506 0.002201 -0.025572 -0.002562 0.001518 15 C -0.026687 0.002309 -0.028432 0.343218 -0.037270 -0.048106 16 C -0.028431 0.000063 -0.026688 -0.048107 0.005480 0.343220 17 H 0.000872 0.000019 0.005960 0.002838 -0.000193 -0.064674 18 H 0.005960 -0.000173 0.000872 -0.064674 -0.003932 0.002838 19 C 0.001171 -0.000082 0.001171 0.000408 -0.000365 0.000408 20 O -0.000936 -0.000027 0.005344 0.000023 -0.000065 -0.049863 21 O 0.005344 0.000132 -0.000935 -0.049861 0.000432 0.000024 22 H 0.001423 0.000313 0.001422 0.002649 0.000090 0.002649 23 H 0.000368 -0.000003 0.000368 -0.000444 -0.000004 -0.000444 7 8 9 10 11 12 1 C 0.006232 -0.047095 -0.029883 -0.030770 0.002201 0.000968 2 H -0.000137 -0.006758 0.003026 -0.000116 -0.000009 0.000018 3 C -0.036686 0.367828 -0.030771 -0.029883 -0.004543 0.005205 4 C 0.000148 0.005446 0.327551 -0.043914 0.001518 0.001133 5 H 0.000001 -0.000137 -0.036562 0.005288 -0.000133 -0.000157 6 C 0.369219 -0.042708 -0.043914 0.327553 -0.025572 -0.036319 7 H 0.606830 -0.005661 0.005288 -0.036562 -0.002562 -0.001858 8 H -0.005661 0.592201 -0.000116 0.003026 0.000506 -0.000170 9 C 0.005288 -0.000116 5.111682 0.351543 -0.030269 -0.032473 10 C -0.036562 0.003026 0.351543 5.111679 0.367223 0.360621 11 H -0.002562 0.000506 -0.030269 0.367223 0.583397 -0.036783 12 H -0.001858 -0.000170 -0.032473 0.360621 -0.036783 0.605968 13 H -0.000157 0.000018 0.360620 -0.032473 0.004279 -0.008683 14 H -0.000133 -0.000009 0.367222 -0.030269 -0.009863 0.004279 15 C 0.005480 0.000063 -0.033795 -0.016249 0.000220 0.001435 16 C -0.037270 0.002309 -0.016249 -0.033795 0.003783 -0.005205 17 H -0.003932 -0.000173 0.000491 0.000160 -0.000230 0.006535 18 H -0.000193 0.000019 0.000160 0.000491 0.000020 -0.000441 19 C -0.000365 -0.000082 -0.000047 -0.000047 0.000002 -0.000008 20 O 0.000432 0.000132 0.000215 0.002811 -0.000061 0.000069 21 O -0.000065 -0.000027 0.002811 0.000215 0.000001 0.000001 22 H 0.000090 0.000313 -0.000086 -0.000086 0.000001 -0.000003 23 H -0.000004 -0.000003 0.000014 0.000014 0.000000 0.000000 13 14 15 16 17 18 1 C 0.005205 -0.004543 -0.026687 -0.028431 0.000872 0.005960 2 H -0.000170 0.000506 0.002309 0.000063 0.000019 -0.000173 3 C 0.000968 0.002201 -0.028432 -0.026688 0.005960 0.000872 4 C -0.036319 -0.025572 0.343218 -0.048107 0.002838 -0.064674 5 H -0.001859 -0.002562 -0.037270 0.005480 -0.000193 -0.003932 6 C 0.001133 0.001518 -0.048106 0.343220 -0.064674 0.002838 7 H -0.000157 -0.000133 0.005480 -0.037270 -0.003932 -0.000193 8 H 0.000018 -0.000009 0.000063 0.002309 -0.000173 0.000019 9 C 0.360620 0.367222 -0.033795 -0.016249 0.000491 0.000160 10 C -0.032473 -0.030269 -0.016249 -0.033795 0.000160 0.000491 11 H 0.004279 -0.009863 0.000220 0.003783 -0.000230 0.000020 12 H -0.008683 0.004279 0.001435 -0.005205 0.006535 -0.000441 13 H 0.605967 -0.036783 -0.005205 0.001435 -0.000441 0.006535 14 H -0.036783 0.583398 0.003783 0.000220 0.000020 -0.000230 15 C -0.005205 0.003783 4.892628 0.331144 -0.034799 0.365726 16 C 0.001435 0.000220 0.331144 4.892630 0.365725 -0.034798 17 H -0.000441 0.000020 -0.034799 0.365725 0.627301 -0.005568 18 H 0.006535 -0.000230 0.365726 -0.034798 -0.005568 0.627300 19 C -0.000008 0.000002 -0.059601 -0.059602 0.006308 0.006309 20 O 0.000001 0.000001 -0.036360 0.246285 -0.041649 0.002296 21 O 0.000069 -0.000061 0.246287 -0.036361 0.002296 -0.041650 22 H -0.000003 0.000001 0.001235 0.001236 -0.000527 -0.000527 23 H 0.000000 0.000000 0.003252 0.003252 0.000260 0.000260 19 20 21 22 23 1 C 0.001171 -0.000936 0.005344 0.001423 0.000368 2 H -0.000082 -0.000027 0.000132 0.000313 -0.000003 3 C 0.001171 0.005344 -0.000935 0.001422 0.000368 4 C 0.000408 0.000023 -0.049861 0.002649 -0.000444 5 H -0.000365 -0.000065 0.000432 0.000090 -0.000004 6 C 0.000408 -0.049863 0.000024 0.002649 -0.000444 7 H -0.000365 0.000432 -0.000065 0.000090 -0.000004 8 H -0.000082 0.000132 -0.000027 0.000313 -0.000003 9 C -0.000047 0.000215 0.002811 -0.000086 0.000014 10 C -0.000047 0.002811 0.000215 -0.000086 0.000014 11 H 0.000002 -0.000061 0.000001 0.000001 0.000000 12 H -0.000008 0.000069 0.000001 -0.000003 0.000000 13 H -0.000008 0.000001 0.000069 -0.000003 0.000000 14 H 0.000002 0.000001 -0.000061 0.000001 0.000000 15 C -0.059601 -0.036360 0.246287 0.001235 0.003252 16 C -0.059602 0.246285 -0.036361 0.001236 0.003252 17 H 0.006308 -0.041649 0.002296 -0.000527 0.000260 18 H 0.006309 0.002296 -0.041650 -0.000527 0.000260 19 C 4.639603 0.264797 0.264798 0.358832 0.364983 20 O 0.264797 8.247640 -0.048661 -0.049626 -0.034085 21 O 0.264798 -0.048661 8.247636 -0.049625 -0.034085 22 H 0.358832 -0.049626 -0.049625 0.673620 -0.069858 23 H 0.364983 -0.034085 -0.034085 -0.069858 0.627353 Mulliken charges: 1 1 C -0.114001 2 H 0.131078 3 C -0.113994 4 C -0.147984 5 H 0.131865 6 C -0.147983 7 H 0.131865 8 H 0.131078 9 C -0.276459 10 C -0.276459 11 H 0.146875 12 H 0.135870 13 H 0.135870 14 H 0.146875 15 C 0.129725 16 C 0.129724 17 H 0.133401 18 H 0.133402 19 C 0.211413 20 O -0.508717 21 O -0.508716 22 H 0.126466 23 H 0.138805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017077 3 C 0.017083 4 C -0.016119 6 C -0.016118 9 C 0.006286 10 C 0.006286 15 C 0.263126 16 C 0.263125 19 C 0.476685 20 O -0.508717 21 O -0.508716 APT charges: 1 1 C -0.035103 2 H 0.011831 3 C -0.035099 4 C 0.049082 5 H -0.043183 6 C 0.049088 7 H -0.043183 8 H 0.011830 9 C 0.091033 10 C 0.091033 11 H -0.040329 12 H -0.042335 13 H -0.042335 14 H -0.040329 15 C 0.434936 16 C 0.434933 17 H -0.070864 18 H -0.070860 19 C 0.839486 20 O -0.688289 21 O -0.688288 22 H -0.093063 23 H -0.079993 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023272 3 C -0.023269 4 C 0.005900 6 C 0.005905 9 C 0.008369 10 C 0.008369 15 C 0.364076 16 C 0.364070 19 C 0.666430 20 O -0.688289 21 O -0.688288 Electronic spatial extent (au): = 1343.1040 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= -65.8810 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= 0.0001 ZZZ= -1.2827 XYY= -6.8157 XXY= 0.0002 XXZ= 3.2840 XZZ= 5.0457 YZZ= 0.0000 YYZ= 1.6155 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7036 YYYY= -445.6101 ZZZZ= -349.6679 XXXY= 0.0003 XXXZ= 5.4136 YYYX= -0.0003 YYYZ= 0.0003 ZZZX= -2.3189 ZZZY= 0.0000 XXYY= -250.0534 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0002 YYXZ= -0.8283 ZZXY= 0.0001 N-N= 6.749066206141D+02 E-N=-2.515053769958D+03 KE= 4.960199761445D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025978 2 O -19.147999 29.025869 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 15.885560 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 2.271091 13 O -0.988644 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004353 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149507 27 O -0.438168 1.470878 28 O -0.425411 1.185422 29 O -0.410118 1.247950 30 O -0.400080 1.349449 31 O -0.392427 1.552678 32 O -0.380534 1.272570 33 O -0.377142 1.418575 34 O -0.348714 1.567188 35 O -0.344939 1.574101 36 O -0.325572 2.237089 37 O -0.309059 1.459702 38 O -0.302317 1.580021 39 O -0.261940 1.612203 40 O -0.257652 2.138164 41 O -0.232181 1.732969 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288844 45 V 0.116761 0.925706 46 V 0.126804 1.647532 47 V 0.139418 1.036992 48 V 0.145294 1.227531 49 V 0.145501 1.326050 50 V 0.161939 1.279271 51 V 0.163582 1.437121 52 V 0.165199 1.462198 53 V 0.184129 1.231463 54 V 0.185444 1.244470 55 V 0.195132 1.330529 56 V 0.206792 1.720917 57 V 0.211609 1.642431 58 V 0.224739 1.678899 59 V 0.228396 1.345004 60 V 0.238405 2.262697 61 V 0.239835 1.342935 62 V 0.256816 1.671847 63 V 0.284357 1.908809 64 V 0.316902 2.134029 65 V 0.344926 1.940992 66 V 0.412314 2.084068 67 V 0.414580 2.306914 68 V 0.482693 1.591794 69 V 0.507009 2.120537 70 V 0.527164 1.955144 71 V 0.535601 1.884542 72 V 0.540798 2.627005 73 V 0.559944 2.117043 74 V 0.564685 2.336905 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488702 79 V 0.637086 2.072864 80 V 0.639006 2.727391 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686550 2.258099 84 V 0.708335 2.306677 85 V 0.730287 2.110506 86 V 0.752589 2.250409 87 V 0.794190 2.417479 88 V 0.802983 2.483147 89 V 0.817738 2.356045 90 V 0.825673 2.815877 91 V 0.838850 2.570422 92 V 0.841881 2.706111 93 V 0.854249 2.520617 94 V 0.856024 2.398258 95 V 0.857284 2.699941 96 V 0.876614 2.743622 97 V 0.888610 2.396606 98 V 0.889500 2.818866 99 V 0.899358 2.612434 100 V 0.919023 2.545507 101 V 0.931548 2.697237 102 V 0.948392 2.792772 103 V 0.962358 2.762708 104 V 0.964048 2.503744 105 V 0.977223 2.597600 106 V 1.008644 2.595915 107 V 1.070068 2.655767 108 V 1.107316 2.604103 109 V 1.108403 2.749573 110 V 1.147202 2.600380 111 V 1.178598 2.470599 112 V 1.195583 2.769842 113 V 1.215934 2.252884 114 V 1.272005 2.385675 115 V 1.284792 2.421367 116 V 1.300879 2.671121 117 V 1.385273 2.960373 118 V 1.393039 2.854088 119 V 1.479628 2.625837 120 V 1.495971 2.645312 121 V 1.503248 2.698775 122 V 1.566464 2.836016 123 V 1.618787 2.806166 124 V 1.636165 2.820498 125 V 1.681342 2.894474 126 V 1.707063 3.007275 127 V 1.707861 2.953003 128 V 1.712532 3.023380 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075322 133 V 1.834617 3.160424 134 V 1.851491 3.053069 135 V 1.865302 3.147531 136 V 1.878028 3.566523 137 V 1.928309 3.416690 138 V 1.957435 3.268097 139 V 1.959291 3.421996 140 V 1.999321 3.447020 141 V 2.013071 3.952879 142 V 2.026601 3.614264 143 V 2.043207 3.410280 144 V 2.045763 3.629243 145 V 2.059921 3.704478 146 V 2.110503 3.472697 147 V 2.117961 3.452021 148 V 2.137186 3.626197 149 V 2.218586 3.817079 150 V 2.222345 3.630897 151 V 2.245368 3.718435 152 V 2.250942 3.954255 153 V 2.282064 3.635574 154 V 2.285167 3.656077 155 V 2.310644 3.676154 156 V 2.364174 3.797315 157 V 2.417373 3.754906 158 V 2.420579 3.906934 159 V 2.446787 3.920770 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967512 163 V 2.546862 4.033786 164 V 2.589886 4.107257 165 V 2.630360 4.334969 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184089 169 V 2.699856 4.172212 170 V 2.702999 4.205269 171 V 2.743157 4.380077 172 V 2.819708 4.336334 173 V 2.843540 4.520621 174 V 2.878590 4.677367 175 V 2.888331 4.567136 176 V 2.937282 4.677534 177 V 2.970389 4.504518 178 V 3.145815 5.105372 179 V 4.028669 10.807896 180 V 4.182259 10.211088 181 V 4.204134 10.679779 182 V 4.275298 10.184719 183 V 4.293749 10.399078 184 V 4.418462 10.691714 185 V 4.422061 10.511262 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154860 189 V 4.981175 11.893040 Total kinetic energy from orbitals= 4.960199761445D+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 --- -5.8817 0.0007 0.0009 0.0010 8.7547 9.7010 Low frequencies --- 82.0110 179.8624 221.6561 Diagonal vibrational polarizability: 11.8388897 3.6652373 7.4614642 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 -- 82.0108 179.8577 221.6557 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1529 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.03 0.07 0.00 -0.02 -0.03 0.07 0.02 2 1 0.10 0.17 0.07 0.10 0.00 -0.02 -0.04 0.09 0.04 3 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 0.03 0.07 -0.02 4 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 0.01 0.04 5 1 0.12 0.04 0.13 0.03 0.00 -0.02 -0.01 0.01 0.08 6 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 0.01 -0.04 7 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 0.01 0.01 -0.08 8 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 0.04 0.09 -0.04 9 6 0.00 -0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 10 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 11 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 -0.19 0.42 12 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 -0.38 0.17 0.22 13 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 0.38 0.17 -0.22 14 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 -0.19 -0.42 15 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 0.02 16 6 0.03 0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 -0.02 17 1 0.18 0.10 0.05 0.00 0.02 -0.04 0.03 -0.06 -0.03 18 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 -0.03 -0.06 0.03 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 -0.40 0.00 -0.64 0.00 0.16 0.00 -0.07 0.00 23 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 0.01 0.00 4 5 6 A A A Frequencies -- 223.0771 340.8097 349.4031 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9125 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 2 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 3 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 4 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 5 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 6 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 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 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 9 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 10 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 11 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 12 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 13 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 14 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 15 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 17 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 18 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 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 0.19 -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 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 23 1 -0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3577 482.8096 568.3999 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 2 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 3 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 4 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 5 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 6 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 7 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 8 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 9 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 10 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 11 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 12 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 13 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 14 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 15 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 16 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 18 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 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 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 23 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 641.3393 652.8397 733.9136 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7874 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 2 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 3 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 4 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 5 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 6 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 7 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 8 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 9 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 10 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 11 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 12 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 13 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 14 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 15 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 16 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 17 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 18 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 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 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 13 14 15 A A A Frequencies -- 744.3304 791.6755 812.5857 Red. masses -- 7.1272 2.1583 4.8431 Frc consts -- 2.3265 0.7970 1.8841 IR Inten -- 3.8480 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 2 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 3 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 4 6 -0.02 -0.05 0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 5 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 6 6 -0.02 0.05 0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 7 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 8 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 9 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 10 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 11 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 12 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 13 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 14 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 15 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 16 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 18 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 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 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 23 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 834.7071 859.3930 865.8223 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1443 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 2 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 3 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 4 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 5 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 6 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 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 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 9 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 10 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 11 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 12 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 13 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 14 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 15 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 16 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 17 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 18 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 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 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 23 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 916.2206 959.8050 971.3695 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2327 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 2 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 3 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 4 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 5 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 6 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 7 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 8 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 9 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 10 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 11 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 12 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 13 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 14 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 15 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 16 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 17 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 18 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 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 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 997.5431 999.6213 1003.2441 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1166 9.9716 3.6490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 -0.01 0.01 -0.02 0.06 -0.01 0.13 2 1 -0.08 0.05 0.11 0.07 0.04 0.00 -0.10 0.17 0.26 3 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 -0.06 -0.01 -0.13 4 6 0.05 0.05 -0.02 0.07 0.01 0.02 -0.09 0.08 -0.08 5 1 0.17 0.05 -0.12 -0.17 0.00 0.14 -0.32 0.07 -0.27 6 6 -0.05 0.05 0.02 0.07 -0.01 0.02 0.09 0.08 0.08 7 1 -0.17 0.05 0.12 -0.17 0.00 0.14 0.32 0.07 0.27 8 1 0.08 0.05 -0.11 0.07 -0.04 0.00 0.10 0.17 -0.26 9 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 0.04 -0.05 -0.05 10 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 -0.04 -0.05 0.05 11 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 -0.22 -0.14 -0.17 12 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 0.12 -0.14 0.01 13 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 -0.12 -0.14 -0.01 14 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 0.22 -0.14 0.17 15 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 0.02 -0.02 -0.01 16 6 0.11 -0.05 0.00 0.22 0.13 0.11 -0.02 -0.02 0.01 17 1 0.39 -0.01 0.00 0.27 0.19 0.13 -0.13 -0.05 0.01 18 1 -0.39 -0.01 0.00 0.27 -0.19 0.13 0.13 -0.05 -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 0.16 0.00 -0.18 0.00 -0.19 0.00 -0.03 0.00 23 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 -0.11 0.00 25 26 27 A A A Frequencies -- 1035.0226 1050.6205 1055.8823 Red. masses -- 3.8593 2.7354 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1462 8.9817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 2 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 3 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 4 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 5 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 6 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 7 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.16 0.04 0.12 8 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 9 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 10 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 11 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 12 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 13 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 14 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 15 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 17 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 18 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 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 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 28 29 30 A A A Frequencies -- 1108.7020 1114.8395 1140.4499 Red. masses -- 6.9741 1.7387 2.7901 Frc consts -- 5.0509 1.2732 2.1381 IR Inten -- 18.0136 0.1832 165.7532 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 2 1 -0.02 0.07 0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 3 6 -0.03 0.00 0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 4 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 5 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 6 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 0.03 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 0.02 0.07 -0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 9 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 10 6 0.01 -0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 11 1 0.04 0.04 0.01 0.17 -0.13 0.18 0.07 0.14 0.03 12 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 13 1 0.00 -0.05 0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 14 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 15 6 0.37 0.03 0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 16 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 17 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 18 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 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 -0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 23 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 31 32 33 A A A Frequencies -- 1152.8561 1175.9758 1195.8866 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4662 IR Inten -- 1.5716 14.4142 112.9525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 2 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 4 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 5 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 6 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 7 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 8 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 9 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 10 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 11 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 12 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 13 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 14 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 15 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 16 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 18 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 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 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 23 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 34 35 36 A A A Frequencies -- 1212.2299 1223.0185 1262.4164 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 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 3 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 5 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 6 6 0.07 0.02 0.02 0.00 0.00 0.00 -0.07 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 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 9 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 10 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 11 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 12 1 0.30 0.40 0.15 0.00 -0.01 0.00 0.06 0.30 0.08 13 1 0.30 -0.40 0.15 0.00 -0.01 0.00 -0.06 0.30 -0.08 14 1 -0.10 0.06 -0.05 0.00 0.01 0.00 0.09 -0.38 0.01 15 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 17 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 0.10 0.17 0.03 18 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 -0.10 0.17 -0.03 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 -0.01 0.00 0.68 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 1271.8316 1284.1752 1326.5220 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 2 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 3 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 4 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 5 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 6 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 7 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 8 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 9 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 10 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 11 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 12 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 13 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 14 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 15 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 16 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 18 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 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 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 23 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 1344.2456 1357.9298 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 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 2 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 3 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 4 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 5 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 6 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 7 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 8 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 9 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 10 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 11 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 12 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 13 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 14 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 15 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 16 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 17 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 18 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 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 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 43 44 45 A A A Frequencies -- 1369.1237 1377.1702 1416.8268 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1174 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 2 1 0.02 0.31 0.19 0.01 0.02 0.01 0.00 -0.02 -0.04 3 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 4 6 -0.01 0.02 -0.02 0.06 0.00 -0.02 0.01 0.04 0.11 5 1 -0.01 0.02 0.13 -0.41 0.00 0.13 0.01 0.03 -0.41 6 6 0.01 0.02 0.02 0.06 0.00 -0.02 0.01 -0.04 0.11 7 1 0.01 0.02 -0.13 -0.41 0.00 0.13 0.01 -0.03 -0.41 8 1 -0.02 0.31 -0.19 0.01 -0.02 0.01 0.00 0.02 -0.04 9 6 0.02 -0.02 0.01 0.01 -0.05 0.01 0.02 -0.05 -0.01 10 6 -0.02 -0.02 -0.01 0.01 0.05 0.01 0.02 0.05 -0.01 11 1 0.07 0.11 0.05 -0.17 -0.18 -0.09 -0.03 -0.07 0.01 12 1 0.04 0.05 0.01 -0.08 -0.10 -0.05 -0.16 -0.20 -0.09 13 1 -0.04 0.05 -0.01 -0.08 0.10 -0.05 -0.16 0.20 -0.09 14 1 -0.07 0.11 -0.05 -0.17 0.18 -0.09 -0.03 0.07 0.01 15 6 0.05 0.00 -0.02 -0.03 0.10 0.01 -0.04 -0.06 0.00 16 6 -0.05 0.00 0.02 -0.03 -0.10 0.01 -0.04 0.06 0.00 17 1 0.53 0.02 -0.02 0.31 0.29 0.16 0.42 -0.18 -0.13 18 1 -0.53 0.02 0.02 0.31 -0.29 0.16 0.42 0.18 -0.13 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 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 23 1 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1429.9341 1457.1126 1517.7677 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 3 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 5 1 0.00 -0.04 0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 6 6 0.01 -0.04 0.09 0.01 0.00 0.01 0.01 -0.01 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 -0.39 0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 9 6 -0.01 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 10 6 0.01 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 11 1 -0.01 -0.07 0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 12 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 13 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 14 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 15 6 0.04 0.04 -0.01 0.05 -0.02 0.01 0.01 0.00 0.00 16 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 17 1 0.35 -0.18 -0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 18 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 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 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1536.8577 1580.6858 1693.7263 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5878 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 2 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 7 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 8 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 9 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 12 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 13 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 14 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 17 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 18 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 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 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 23 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 52 53 54 A A A Frequencies -- 3017.0839 3042.4276 3046.0007 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7860 1.1408 32.8146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.02 0.03 0.01 0.02 0.03 10 6 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.02 -0.03 11 1 0.00 0.00 0.00 0.13 -0.06 -0.10 0.14 -0.06 -0.10 12 1 0.00 0.00 0.00 0.02 -0.17 0.46 0.02 -0.15 0.42 13 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 -0.02 -0.15 -0.42 14 1 0.00 0.00 0.00 -0.13 -0.06 0.10 -0.14 -0.06 0.10 15 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 16 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.04 17 1 0.00 0.01 -0.04 -0.04 0.18 -0.44 0.03 -0.19 0.47 18 1 0.00 -0.01 -0.04 0.04 0.18 0.44 -0.03 -0.19 -0.47 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 0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9034 3061.7858 3075.8320 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0136 102.5515 88.4861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 10 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 11 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 -0.02 0.01 0.01 12 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 13 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 14 1 0.18 0.07 -0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 15 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 16 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 17 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 18 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 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 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 23 1 -0.06 0.00 0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 58 59 60 A A A Frequencies -- 3093.4867 3098.4019 3099.9971 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4501 68.3977 10.5903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 5 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 7 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 8 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 9 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 10 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 11 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 12 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 13 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 14 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 18 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 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 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 61 62 63 A A A Frequencies -- 3113.2450 3185.5570 3207.7030 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5176 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 2 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 3 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 9 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 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 -- 884.378691552.736101703.80725 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 525096.5 (Joules/Mol) 125.50107 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.77 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.43 4450.83 4457.90 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= -500.418692 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 0.150380D-76 -76.822810 -176.891056 Total V=0 0.147911D+16 15.170002 34.930220 Vib (Bot) 0.372552D-90 -90.428814 -208.220038 Vib (Bot) 1 0.251038D+01 0.399740 0.920436 Vib (Bot) 2 0.111678D+01 0.047966 0.110445 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885555D+00 -0.052784 -0.121540 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062568 Vib (Bot) 9 0.271197D+00 -0.566714 -1.304908 Vib (V=0) 0.366436D+02 1.563998 3.601238 Vib (V=0) 1 0.305969D+01 0.485678 1.118315 Vib (V=0) 2 0.172360D+01 0.236435 0.544413 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180974 0.416709 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 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 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001568 0.000044067 0.000021189 2 1 0.000001146 -0.000011159 0.000005574 3 6 0.000000890 -0.000043794 0.000021435 4 6 0.000001889 -0.000024378 -0.000058993 5 1 0.000002470 0.000015298 0.000005313 6 6 0.000002684 0.000024183 -0.000058780 7 1 0.000002296 -0.000015340 0.000005275 8 1 0.000001129 0.000011014 0.000005422 9 6 -0.000011570 -0.000032002 0.000011313 10 6 -0.000011782 0.000031803 0.000010852 11 1 0.000009918 -0.000003182 -0.000003560 12 1 0.000003108 -0.000002635 0.000004560 13 1 0.000003119 0.000002679 0.000004475 14 1 0.000009789 0.000003200 -0.000003691 15 6 -0.000056288 0.000082041 -0.000014760 16 6 -0.000056090 -0.000081850 -0.000014031 17 1 -0.000008503 -0.000006841 0.000005283 18 1 -0.000008459 0.000006987 0.000005144 19 6 -0.000004111 -0.000000030 -0.000061246 20 8 0.000045627 -0.000012125 0.000043161 21 8 0.000045308 0.000011959 0.000044093 22 1 0.000010035 -0.000000094 -0.000002840 23 1 0.000015828 0.000000199 0.000024814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082041 RMS 0.000026930 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066693 RMS 0.000011643 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= 64.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014834 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 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R7 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 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 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R25 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 A1 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A8 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A9 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A10 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A11 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A12 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A13 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89951 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A16 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A21 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A22 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A23 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A32 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A33 1.98533 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.83123 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 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98531 0.00000 0.00000 -0.00010 -0.00010 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 0.00002 0.00002 1.87232 A43 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A44 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A45 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A46 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A47 1.89905 0.00002 0.00000 0.00016 0.00016 1.89920 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 3.14071 0.00000 0.00000 -0.00002 -0.00002 3.14070 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D5 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D6 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D7 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D8 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D9 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D10 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D11 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D12 1.00791 0.00001 0.00000 0.00008 0.00008 1.00798 D13 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D14 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D15 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D16 2.14369 0.00000 0.00000 0.00002 0.00002 2.14371 D17 0.95471 0.00001 0.00000 0.00006 0.00006 0.95478 D18 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D19 -1.16827 0.00000 0.00000 0.00005 0.00005 -1.16822 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 -1.03917 0.00000 0.00000 -0.00007 -0.00007 -1.03924 D22 0.99745 0.00000 0.00000 -0.00001 -0.00001 0.99744 D23 -1.08159 0.00001 0.00000 0.00011 0.00011 -1.08148 D24 1.04198 0.00000 0.00000 0.00005 0.00005 1.04203 D25 3.07861 0.00000 0.00000 0.00010 0.00010 3.07871 D26 -0.94624 0.00000 0.00000 -0.00004 -0.00004 -0.94628 D27 -3.09428 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D28 1.09632 0.00000 0.00000 0.00001 0.00001 1.09633 D29 -3.10405 0.00000 0.00000 0.00008 0.00008 -3.10397 D30 1.03109 0.00000 0.00000 0.00007 0.00007 1.03116 D31 -1.06149 0.00000 0.00000 0.00012 0.00012 -1.06137 D32 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D33 -1.06474 0.00000 0.00000 -0.00007 -0.00007 -1.06481 D34 3.12586 0.00000 0.00000 -0.00002 -0.00002 3.12585 D35 -0.95470 -0.00001 0.00000 -0.00008 -0.00008 -0.95477 D36 1.16829 0.00000 0.00000 -0.00007 -0.00007 1.16822 D37 -3.07827 0.00000 0.00000 -0.00001 -0.00001 -3.07828 D38 -3.12043 0.00000 0.00000 -0.00001 -0.00001 -3.12044 D39 -0.99744 0.00000 0.00000 0.00000 0.00000 -0.99744 D40 1.03919 0.00000 0.00000 0.00005 0.00005 1.03924 D41 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D42 -3.07859 0.00000 0.00000 -0.00012 -0.00012 -3.07871 D43 -1.04197 0.00000 0.00000 -0.00006 -0.00006 -1.04202 D44 0.94627 0.00000 0.00000 0.00001 0.00001 0.94628 D45 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D46 -1.09628 0.00000 0.00000 -0.00004 -0.00004 -1.09632 D47 3.10407 0.00000 0.00000 -0.00010 -0.00010 3.10397 D48 -1.03107 0.00000 0.00000 -0.00009 -0.00009 -1.03116 D49 1.06152 0.00000 0.00000 -0.00015 -0.00015 1.06137 D50 -1.08328 0.00000 0.00000 0.00004 0.00004 -1.08324 D51 1.06476 0.00000 0.00000 0.00004 0.00004 1.06481 D52 -3.12583 0.00000 0.00000 -0.00001 -0.00001 -3.12585 D53 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D54 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D55 2.10974 0.00000 0.00000 -0.00003 -0.00003 2.10971 D56 -2.10976 0.00000 0.00000 0.00005 0.00005 -2.10971 D57 2.06902 0.00000 0.00000 0.00004 0.00004 2.06907 D58 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D59 2.10438 0.00000 0.00000 0.00002 0.00002 2.10441 D60 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D61 -2.06905 0.00000 0.00000 -0.00001 -0.00001 -2.06907 D62 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D63 -2.12053 0.00000 0.00000 0.00001 0.00001 -2.12052 D64 2.13728 0.00000 0.00000 -0.00003 -0.00003 2.13724 D65 2.12049 0.00000 0.00000 0.00003 0.00003 2.12052 D66 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D67 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D68 -2.13733 0.00000 0.00000 0.00008 0.00008 -2.13724 D69 2.02535 0.00000 0.00000 0.00008 0.00008 2.02542 D70 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D71 -1.86414 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D72 0.22452 0.00000 0.00000 -0.00042 -0.00042 0.22410 D73 2.30603 -0.00001 0.00000 -0.00041 -0.00041 2.30563 D74 1.86419 0.00001 0.00000 0.00043 0.00043 1.86462 D75 -0.22447 0.00000 0.00000 0.00037 0.00037 -0.22410 D76 -2.30598 0.00001 0.00000 0.00036 0.00036 -2.30562 D77 0.37482 -0.00001 0.00000 -0.00065 -0.00065 0.37417 D78 -1.73779 0.00000 0.00000 -0.00060 -0.00060 -1.73839 D79 2.43385 0.00001 0.00000 -0.00034 -0.00034 2.43351 D80 -0.37485 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D82 -2.43387 -0.00001 0.00000 0.00037 0.00037 -2.43351 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-6.096813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0866 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,4) 1.511 -DE/DX = 0.0 ! ! R4 R(3,6) 1.511 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0939 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R8 R(4,15) 1.5493 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R10 R(6,10) 1.5573 -DE/DX = 0.0 ! ! R11 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.556 -DE/DX = 0.0 ! ! R13 R(9,13) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0941 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5538 -DE/DX = -0.0001 ! ! R18 R(15,18) 1.0971 -DE/DX = 0.0 ! ! R19 R(15,21) 1.425 -DE/DX = 0.0001 ! ! R20 R(16,17) 1.0971 -DE/DX = 0.0 ! ! R21 R(16,20) 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) 1.0997 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.0472 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.5124 -DE/DX = 0.0 ! ! A3 A(3,1,4) 114.4404 -DE/DX = 0.0 ! ! A4 A(1,3,6) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,3,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(6,3,8) 121.5124 -DE/DX = 0.0 ! ! A7 A(1,4,5) 112.5826 -DE/DX = 0.0 ! ! A8 A(1,4,9) 108.2596 -DE/DX = 0.0 ! ! A9 A(1,4,15) 108.8347 -DE/DX = 0.0 ! ! A10 A(5,4,9) 111.069 -DE/DX = 0.0 ! ! A11 A(5,4,15) 109.7826 -DE/DX = 0.0 ! ! A12 A(9,4,15) 106.0766 -DE/DX = 0.0 ! ! A13 A(3,6,7) 112.5825 -DE/DX = 0.0 ! ! A14 A(3,6,10) 108.2599 -DE/DX = 0.0 ! ! A15 A(3,6,16) 108.8342 -DE/DX = 0.0 ! ! A16 A(7,6,10) 111.0691 -DE/DX = 0.0 ! ! A17 A(7,6,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(10,6,16) 106.0768 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,9,13) 109.5385 -DE/DX = 0.0 ! ! A21 A(4,9,14) 109.2238 -DE/DX = 0.0 ! ! A22 A(10,9,13) 110.8463 -DE/DX = 0.0 ! ! A23 A(10,9,14) 110.98 -DE/DX = 0.0 ! ! A24 A(13,9,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(6,10,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(6,10,11) 109.224 -DE/DX = 0.0 ! ! A27 A(6,10,12) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,10,11) 110.98 -DE/DX = 0.0 ! ! A29 A(9,10,12) 110.8462 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.8328 -DE/DX = 0.0 ! ! A31 A(4,15,16) 109.5188 -DE/DX = 0.0 ! ! A32 A(4,15,18) 109.3554 -DE/DX = 0.0 ! ! A33 A(4,15,21) 113.7508 -DE/DX = 0.0 ! ! A34 A(16,15,18) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,21) 104.9215 -DE/DX = 0.0 ! ! A36 A(18,15,21) 107.2743 -DE/DX = 0.0 ! ! A37 A(6,16,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(6,16,17) 109.3558 -DE/DX = 0.0 ! ! A39 A(6,16,20) 113.7501 -DE/DX = 0.0 ! ! A40 A(15,16,17) 111.9964 -DE/DX = 0.0 ! ! A41 A(15,16,20) 104.9215 -DE/DX = 0.0 ! ! A42 A(17,16,20) 107.2746 -DE/DX = 0.0 ! ! A43 A(20,19,21) 108.035 -DE/DX = 0.0 ! ! A44 A(20,19,22) 110.5274 -DE/DX = 0.0 ! ! A45 A(20,19,23) 108.8077 -DE/DX = 0.0 ! ! A46 A(21,19,22) 110.5277 -DE/DX = 0.0 ! ! A47 A(21,19,23) 108.8074 -DE/DX = 0.0 ! ! A48 A(22,19,23) 110.0783 -DE/DX = 0.0 ! ! A49 A(16,20,19) 108.7577 -DE/DX = 0.0 ! ! A50 A(15,21,19) 108.7575 -DE/DX = 0.0 ! ! D1 D(2,1,3,6) 179.9497 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) -0.0001 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) -179.9497 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -0.8759 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 122.2999 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -122.8247 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) 179.0753 -DE/DX = 0.0 ! ! D9 D(3,1,4,9) -57.7489 -DE/DX = 0.0 ! ! D10 D(3,1,4,15) 57.1265 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -179.075 -DE/DX = 0.0 ! ! D12 D(1,3,6,10) 57.7488 -DE/DX = 0.0 ! ! D13 D(1,3,6,16) -57.1267 -DE/DX = 0.0 ! ! D14 D(8,3,6,7) 0.8761 -DE/DX = 0.0 ! ! D15 D(8,3,6,10) -122.3001 -DE/DX = 0.0 ! ! D16 D(8,3,6,16) 122.8244 -DE/DX = 0.0 ! ! D17 D(1,4,9,10) 54.7011 -DE/DX = 0.0 ! ! D18 D(1,4,9,13) 176.3727 -DE/DX = 0.0 ! ! D19 D(1,4,9,14) -66.9372 -DE/DX = 0.0 ! ! D20 D(5,4,9,10) 178.7882 -DE/DX = 0.0 ! ! D21 D(5,4,9,13) -59.5402 -DE/DX = 0.0 ! ! D22 D(5,4,9,14) 57.15 -DE/DX = 0.0 ! ! D23 D(15,4,9,10) -61.9707 -DE/DX = 0.0 ! ! D24 D(15,4,9,13) 59.701 -DE/DX = 0.0 ! ! D25 D(15,4,9,14) 176.3911 -DE/DX = 0.0 ! ! D26 D(1,4,15,16) -54.2157 -DE/DX = 0.0 ! ! D27 D(1,4,15,18) -177.2894 -DE/DX = 0.0 ! ! D28 D(1,4,15,21) 62.8143 -DE/DX = 0.0 ! ! D29 D(5,4,15,16) -177.849 -DE/DX = 0.0 ! ! D30 D(5,4,15,18) 59.0773 -DE/DX = 0.0 ! ! D31 D(5,4,15,21) -60.8189 -DE/DX = 0.0 ! ! D32 D(9,4,15,16) 62.0686 -DE/DX = 0.0 ! ! D33 D(9,4,15,18) -61.005 -DE/DX = 0.0 ! ! D34 D(9,4,15,21) 179.0987 -DE/DX = 0.0 ! ! D35 D(3,6,10,9) -54.7002 -DE/DX = 0.0 ! ! D36 D(3,6,10,11) 66.9382 -DE/DX = 0.0 ! ! D37 D(3,6,10,12) -176.3716 -DE/DX = 0.0 ! ! D38 D(7,6,10,9) -178.7875 -DE/DX = 0.0 ! ! D39 D(7,6,10,11) -57.1491 -DE/DX = 0.0 ! ! D40 D(7,6,10,12) 59.5411 -DE/DX = 0.0 ! ! D41 D(16,6,10,9) 61.9712 -DE/DX = 0.0 ! ! D42 D(16,6,10,11) -176.3904 -DE/DX = 0.0 ! ! D43 D(16,6,10,12) -59.7002 -DE/DX = 0.0 ! ! D44 D(3,6,16,15) 54.2173 -DE/DX = 0.0 ! ! D45 D(3,6,16,17) 177.2911 -DE/DX = 0.0 ! ! D46 D(3,6,16,20) -62.8125 -DE/DX = 0.0 ! ! D47 D(7,6,16,15) 177.8501 -DE/DX = 0.0 ! ! D48 D(7,6,16,17) -59.0761 -DE/DX = 0.0 ! ! D49 D(7,6,16,20) 60.8204 -DE/DX = 0.0 ! ! D50 D(10,6,16,15) -62.0673 -DE/DX = 0.0 ! ! D51 D(10,6,16,17) 61.0065 -DE/DX = 0.0 ! ! D52 D(10,6,16,20) -179.0971 -DE/DX = 0.0 ! ! D53 D(4,9,10,6) -0.0006 -DE/DX = 0.0 ! ! D54 D(4,9,10,11) -120.5739 -DE/DX = 0.0 ! ! D55 D(4,9,10,12) 120.879 -DE/DX = 0.0 ! ! D56 D(13,9,10,6) -120.8804 -DE/DX = 0.0 ! ! D57 D(13,9,10,11) 118.5464 -DE/DX = 0.0 ! ! D58 D(13,9,10,12) -0.0008 -DE/DX = 0.0 ! ! D59 D(14,9,10,6) 120.5723 -DE/DX = 0.0 ! ! D60 D(14,9,10,11) -0.0009 -DE/DX = 0.0 ! ! D61 D(14,9,10,12) -118.5481 -DE/DX = 0.0 ! ! D62 D(4,15,16,6) -0.001 -DE/DX = 0.0 ! ! D63 D(4,15,16,17) -121.4974 -DE/DX = 0.0 ! ! D64 D(4,15,16,20) 122.4569 -DE/DX = 0.0 ! ! D65 D(18,15,16,6) 121.4949 -DE/DX = 0.0 ! ! D66 D(18,15,16,17) -0.0015 -DE/DX = 0.0 ! ! D67 D(18,15,16,20) -116.0471 -DE/DX = 0.0 ! ! D68 D(21,15,16,6) -122.4598 -DE/DX = 0.0 ! ! D69 D(21,15,16,17) 116.0438 -DE/DX = 0.0 ! ! D70 D(21,15,16,20) -0.0018 -DE/DX = 0.0 ! ! D71 D(4,15,21,19) -106.8074 -DE/DX = 0.0 ! ! D72 D(16,15,21,19) 12.8642 -DE/DX = 0.0 ! ! D73 D(18,15,21,19) 132.1259 -DE/DX = 0.0 ! ! D74 D(6,16,20,19) 106.8102 -DE/DX = 0.0 ! ! D75 D(15,16,20,19) -12.8612 -DE/DX = 0.0 ! ! D76 D(17,16,20,19) -132.1229 -DE/DX = 0.0 ! ! D77 D(21,19,20,16) 21.4758 -DE/DX = 0.0 ! ! D78 D(22,19,20,16) -99.5681 -DE/DX = 0.0 ! ! D79 D(23,19,20,16) 139.4492 -DE/DX = 0.0 ! ! D80 D(20,19,21,15) -21.4771 -DE/DX = 0.0 ! ! D81 D(22,19,21,15) 99.5667 -DE/DX = 0.0 ! ! 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0.00000284,-0.00001583,-0.00000020,-0.00002481|||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 10 minutes 34.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:55:25 2018.