Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4480. 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 30-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\product_ENDO_mini_6-31G.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 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=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6008 0.67068 1.46981 C 0.6008 -0.67069 1.46981 C 0.72403 -1.30234 0.09895 C 0.72403 1.30234 0.09896 H 0.52292 1.3098 2.33461 H 0.52292 -1.30982 2.3346 H 0.70707 -2.40842 0.14468 H 0.70706 2.40842 0.14468 C 2.04021 0.77326 -0.53658 H 2.1562 1.16533 -1.56079 H 2.90167 1.15595 0.03886 C 2.04022 -0.77326 -0.53657 H 2.90166 -1.15594 0.03888 H 2.15622 -1.16533 -1.56078 C -2.32567 0. 0.33523 C -0.42773 0.77933 -0.80252 C -0.42773 -0.77933 -0.80252 H -3.38866 0. 0.05901 H -0.40501 1.2338 -1.81066 H -0.40502 -1.23377 -1.81068 H -2.1075 0. 1.41235 O -1.7227 1.15209 -0.28326 O -1.7227 -1.15209 -0.28327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,4) 1.5144 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5144 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1072 estimate D2E/DX2 ! ! R7 R(3,12) 1.5544 estimate D2E/DX2 ! ! R8 R(3,17) 1.5533 estimate D2E/DX2 ! ! R9 R(4,8) 1.1072 estimate D2E/DX2 ! ! R10 R(4,9) 1.5544 estimate D2E/DX2 ! ! R11 R(4,16) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.1028 estimate D2E/DX2 ! ! R13 R(9,11) 1.1044 estimate D2E/DX2 ! ! R14 R(9,12) 1.5465 estimate D2E/DX2 ! ! R15 R(12,13) 1.1044 estimate D2E/DX2 ! ! R16 R(12,14) 1.1028 estimate D2E/DX2 ! ! R17 R(15,18) 1.0983 estimate D2E/DX2 ! ! R18 R(15,21) 1.099 estimate D2E/DX2 ! ! R19 R(15,22) 1.4399 estimate D2E/DX2 ! ! R20 R(15,23) 1.4399 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,22) 1.4441 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,23) 1.4441 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6517 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.3557 estimate D2E/DX2 ! ! A3 A(4,1,5) 118.9926 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6515 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3559 estimate D2E/DX2 ! ! A6 A(3,2,6) 118.9926 estimate D2E/DX2 ! ! A7 A(2,3,7) 112.2135 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.2792 estimate D2E/DX2 ! ! A9 A(2,3,17) 108.9397 estimate D2E/DX2 ! ! A10 A(7,3,12) 111.7095 estimate D2E/DX2 ! ! A11 A(7,3,17) 110.4262 estimate D2E/DX2 ! ! A12 A(12,3,17) 106.0195 estimate D2E/DX2 ! ! A13 A(1,4,8) 112.2142 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.2798 estimate D2E/DX2 ! ! A15 A(1,4,16) 108.9395 estimate D2E/DX2 ! ! A16 A(8,4,9) 111.71 estimate D2E/DX2 ! ! A17 A(8,4,16) 110.425 estimate D2E/DX2 ! ! A18 A(9,4,16) 106.019 estimate D2E/DX2 ! ! A19 A(4,9,10) 110.3511 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.2384 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.8999 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1813 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8255 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2742 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.8998 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.2382 estimate D2E/DX2 ! ! A27 A(3,12,14) 110.351 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.2745 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8256 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1813 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.017 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.2932 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.2927 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.7462 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.7463 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2783 estimate D2E/DX2 ! ! A37 A(4,16,17) 109.6763 estimate D2E/DX2 ! ! A38 A(4,16,19) 112.0486 estimate D2E/DX2 ! ! A39 A(4,16,22) 111.6732 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2602 estimate D2E/DX2 ! ! A41 A(17,16,22) 104.9586 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.8922 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.6769 estimate D2E/DX2 ! ! A44 A(3,17,20) 112.0498 estimate D2E/DX2 ! ! A45 A(3,17,23) 111.6738 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2589 estimate D2E/DX2 ! ! A47 A(16,17,23) 104.9582 estimate D2E/DX2 ! ! A48 A(20,17,23) 103.8914 estimate D2E/DX2 ! ! A49 A(15,22,16) 108.8699 estimate D2E/DX2 ! ! A50 A(15,23,17) 108.8697 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0003 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.991 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.284 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.6578 estimate D2E/DX2 ! ! D7 D(2,1,4,16) 56.6908 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.7076 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 122.3506 estimate D2E/DX2 ! ! D10 D(5,1,4,16) -123.3008 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -179.2847 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.6585 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -56.6904 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.7066 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -122.3501 estimate D2E/DX2 ! ! D16 D(6,2,3,17) 123.301 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7498 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.3578 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -177.2663 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.1169 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -57.0093 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.3665 estimate D2E/DX2 ! ! D23 D(17,3,12,9) 61.543 estimate D2E/DX2 ! ! D24 D(17,3,12,13) -177.3494 estimate D2E/DX2 ! ! D25 D(17,3,12,14) -60.9736 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 53.7701 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -178.2334 estimate D2E/DX2 ! ! D28 D(2,3,17,23) -62.1484 estimate D2E/DX2 ! ! D29 D(7,3,17,16) 177.4334 estimate D2E/DX2 ! ! D30 D(7,3,17,20) -54.5701 estimate D2E/DX2 ! ! D31 D(7,3,17,23) 61.5149 estimate D2E/DX2 ! ! D32 D(12,3,17,16) -61.3957 estimate D2E/DX2 ! ! D33 D(12,3,17,20) 66.6008 estimate D2E/DX2 ! ! D34 D(12,3,17,23) -177.3142 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 177.265 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -66.3591 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7484 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.3663 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 57.0097 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.1171 estimate D2E/DX2 ! ! D41 D(16,4,9,10) 60.9725 estimate D2E/DX2 ! ! D42 D(16,4,9,11) 177.3484 estimate D2E/DX2 ! ! D43 D(16,4,9,12) -61.5441 estimate D2E/DX2 ! ! D44 D(1,4,16,17) -53.7702 estimate D2E/DX2 ! ! D45 D(1,4,16,19) 178.233 estimate D2E/DX2 ! ! D46 D(1,4,16,22) 62.1481 estimate D2E/DX2 ! ! D47 D(8,4,16,17) -177.4334 estimate D2E/DX2 ! ! D48 D(8,4,16,19) 54.5698 estimate D2E/DX2 ! ! D49 D(8,4,16,22) -61.5151 estimate D2E/DX2 ! ! D50 D(9,4,16,17) 61.396 estimate D2E/DX2 ! ! D51 D(9,4,16,19) -66.6009 estimate D2E/DX2 ! ! D52 D(9,4,16,22) 177.3143 estimate D2E/DX2 ! ! D53 D(4,9,12,3) 0.0009 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -120.4822 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 122.2363 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -122.2346 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.2822 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0007 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 120.4842 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0011 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.2805 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -138.9466 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 94.1933 estimate D2E/DX2 ! ! D64 D(23,15,22,16) -24.4121 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 138.9473 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -94.1928 estimate D2E/DX2 ! ! D67 D(22,15,23,17) 24.4125 estimate D2E/DX2 ! ! D68 D(4,16,17,3) 0.0 estimate D2E/DX2 ! ! D69 D(4,16,17,20) -126.7598 estimate D2E/DX2 ! ! D70 D(4,16,17,23) 120.1006 estimate D2E/DX2 ! ! D71 D(19,16,17,3) 126.7587 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0011 estimate D2E/DX2 ! ! D73 D(19,16,17,23) -113.1407 estimate D2E/DX2 ! ! D74 D(22,16,17,3) -120.1 estimate D2E/DX2 ! ! D75 D(22,16,17,20) 113.1403 estimate D2E/DX2 ! ! D76 D(22,16,17,23) 0.0007 estimate D2E/DX2 ! ! D77 D(4,16,22,15) -103.8949 estimate D2E/DX2 ! ! D78 D(17,16,22,15) 14.8693 estimate D2E/DX2 ! ! D79 D(19,16,22,15) 135.1468 estimate D2E/DX2 ! ! D80 D(3,17,23,15) 103.8946 estimate D2E/DX2 ! ! D81 D(16,17,23,15) -14.8704 estimate D2E/DX2 ! ! D82 D(20,17,23,15) -135.1459 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 0.600797 0.670680 1.469812 2 6 0 0.600799 -0.670688 1.469810 3 6 0 0.724025 -1.302341 0.098951 4 6 0 0.724029 1.302341 0.098961 5 1 0 0.522916 1.309804 2.334606 6 1 0 0.522922 -1.309817 2.334598 7 1 0 0.707069 -2.408420 0.144678 8 1 0 0.707057 2.408417 0.144681 9 6 0 2.040210 0.773260 -0.536577 10 1 0 2.156199 1.165329 -1.560787 11 1 0 2.901665 1.155952 0.038862 12 6 0 2.040216 -0.773256 -0.536572 13 1 0 2.901660 -1.155942 0.038883 14 1 0 2.156221 -1.165332 -1.560777 15 6 0 -2.325670 0.000000 0.335234 16 6 0 -0.427732 0.779329 -0.802519 17 6 0 -0.427726 -0.779327 -0.802518 18 1 0 -3.388661 -0.000001 0.059007 19 1 0 -0.405006 1.233796 -1.810664 20 1 0 -0.405016 -1.233773 -1.810677 21 1 0 -2.107498 -0.000004 1.412354 22 8 0 -1.722698 1.152086 -0.283261 23 8 0 -1.722704 -1.152085 -0.283272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341368 0.000000 3 C 2.405672 1.514406 0.000000 4 C 1.514402 2.405672 2.604682 0.000000 5 H 1.078153 2.162472 3.444111 2.244685 0.000000 6 H 2.162473 1.078151 2.244686 3.444109 2.619621 7 H 3.353823 2.187917 1.107154 3.711081 4.319130 8 H 2.187920 3.353825 3.711079 1.107151 2.456955 9 C 2.471443 2.860503 2.538574 1.554403 3.291467 10 H 3.442163 3.869722 3.300795 2.196508 4.226414 11 H 2.752653 3.267753 3.284651 2.183378 3.309465 12 C 2.860499 2.471439 1.554406 2.538573 3.858109 13 H 3.267733 2.752632 2.183377 3.284637 4.124157 14 H 3.869723 3.442160 2.196509 3.300805 4.895712 15 C 3.209562 3.209565 3.324539 3.324542 3.718537 16 C 2.496631 2.885118 2.544119 1.553307 3.320646 17 C 2.885111 2.496626 1.553293 2.544120 3.887124 18 H 4.284385 4.284388 4.314148 4.314152 4.711091 19 H 3.477105 3.924310 3.369470 2.219479 4.248539 20 H 3.924310 3.477114 2.219485 3.369471 4.951183 21 H 2.790695 2.790697 3.382105 3.382107 3.079809 22 O 2.950194 3.434298 3.486653 2.480956 3.452663 23 O 3.434302 2.950204 2.480958 3.486662 4.237569 6 7 8 9 10 6 H 0.000000 7 H 2.456947 0.000000 8 H 4.319133 4.816837 0.000000 9 C 3.858111 3.516314 2.217013 0.000000 10 H 4.895709 4.216666 2.560059 1.102804 0.000000 11 H 4.124177 4.187147 2.529065 1.104395 1.764847 12 C 3.291458 2.217012 3.516314 1.546516 2.195582 13 H 3.309438 2.529056 4.187139 2.189765 2.915983 14 H 4.226404 2.560056 4.216675 2.195583 2.330661 15 C 3.718542 3.877409 3.877398 4.518727 5.004002 16 C 3.887130 3.513787 2.199741 2.482237 2.720416 17 C 3.320640 2.199746 3.513777 2.927791 3.321645 18 H 4.711095 4.752139 4.752128 5.515913 5.892979 19 H 4.951183 4.280866 2.537675 2.795438 2.574276 20 H 4.248548 2.537704 4.280850 3.410373 3.518232 21 H 3.079814 3.915260 3.915253 4.647553 5.326977 22 O 4.237565 4.331755 2.768612 3.790403 4.083882 23 O 3.452674 2.768631 4.331750 4.234458 4.695566 11 12 13 14 15 11 H 0.000000 12 C 2.189763 0.000000 13 H 2.311894 1.104393 0.000000 14 H 2.915972 1.102804 1.764845 0.000000 15 C 5.361818 4.518731 5.361810 5.004019 0.000000 16 C 3.454656 2.927800 3.941837 3.321667 2.346061 17 C 3.941836 2.482237 3.454650 2.720430 2.346065 18 H 6.395689 5.515917 6.395682 5.892997 1.098295 19 H 3.789575 3.410378 4.479477 3.518258 3.133063 20 H 4.479478 2.795457 3.789596 2.574309 3.133056 21 H 5.321130 4.647554 5.321116 5.326988 1.098993 22 O 4.635570 4.234457 5.178364 4.695582 1.439935 23 O 5.178378 3.790414 4.635573 4.083902 1.439937 16 17 18 19 20 16 C 0.000000 17 C 1.558656 0.000000 18 H 3.180673 3.180678 0.000000 19 H 1.106080 2.251564 3.730968 0.000000 20 H 2.251550 1.106084 3.730958 2.467569 0.000000 21 H 2.886977 2.886977 1.863579 3.848193 3.848189 22 O 1.444131 2.382632 2.054236 2.018898 3.124357 23 O 2.382631 1.444137 2.054231 3.124369 2.018896 21 22 23 21 H 0.000000 22 O 2.085783 0.000000 23 O 2.085786 2.304171 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 0.600797 0.670680 1.469812 2 6 0 0.600799 -0.670688 1.469810 3 6 0 0.724025 -1.302341 0.098951 4 6 0 0.724029 1.302341 0.098961 5 1 0 0.522916 1.309804 2.334606 6 1 0 0.522922 -1.309817 2.334598 7 1 0 0.707069 -2.408420 0.144678 8 1 0 0.707057 2.408417 0.144681 9 6 0 2.040210 0.773260 -0.536577 10 1 0 2.156199 1.165329 -1.560787 11 1 0 2.901665 1.155952 0.038862 12 6 0 2.040216 -0.773256 -0.536572 13 1 0 2.901660 -1.155942 0.038883 14 1 0 2.156221 -1.165332 -1.560777 15 6 0 -2.325670 0.000000 0.335234 16 6 0 -0.427732 0.779329 -0.802519 17 6 0 -0.427726 -0.779327 -0.802518 18 1 0 -3.388661 -0.000001 0.059007 19 1 0 -0.405006 1.233796 -1.810664 20 1 0 -0.405016 -1.233773 -1.810677 21 1 0 -2.107498 -0.000004 1.412354 22 8 0 -1.722698 1.152086 -0.283261 23 8 0 -1.722704 -1.152085 -0.283272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269386 1.1689601 1.0615520 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 673.3950166871 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) = -500.580881881 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -19.14337 -10.27060 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18419 Alpha occ. eigenvalues -- -10.18335 -1.06221 -0.97497 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63565 -0.60869 -0.59305 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49653 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42451 -0.41248 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37523 -0.34914 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30648 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01464 0.07640 0.09035 0.11844 0.12091 Alpha virt. eigenvalues -- 0.13804 0.13862 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16435 0.18110 0.18347 0.19329 0.20299 Alpha virt. eigenvalues -- 0.20976 0.22028 0.22514 0.23266 0.23915 Alpha virt. eigenvalues -- 0.25365 0.28708 0.30579 0.34319 0.40799 Alpha virt. eigenvalues -- 0.41238 0.48273 0.50693 0.52660 0.53343 Alpha virt. eigenvalues -- 0.53518 0.56051 0.56511 0.58067 0.59862 Alpha virt. eigenvalues -- 0.60460 0.61547 0.63635 0.64231 0.65559 Alpha virt. eigenvalues -- 0.68561 0.68663 0.70672 0.73101 0.74874 Alpha virt. eigenvalues -- 0.79250 0.80419 0.81914 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85029 0.85274 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88537 0.89105 0.90077 0.91516 0.93342 Alpha virt. eigenvalues -- 0.94733 0.95283 0.97225 0.98331 1.01667 Alpha virt. eigenvalues -- 1.06259 1.10885 1.11572 1.14436 1.17303 Alpha virt. eigenvalues -- 1.19061 1.21366 1.26271 1.28298 1.30348 Alpha virt. eigenvalues -- 1.39415 1.39419 1.47809 1.48992 1.50922 Alpha virt. eigenvalues -- 1.58531 1.62198 1.64345 1.68474 1.70448 Alpha virt. eigenvalues -- 1.70813 1.71071 1.74897 1.75291 1.76022 Alpha virt. eigenvalues -- 1.80420 1.82716 1.83033 1.86335 1.86745 Alpha virt. eigenvalues -- 1.92178 1.95443 1.96249 1.96579 1.98462 Alpha virt. eigenvalues -- 2.02644 2.03321 2.05960 2.06114 2.10106 Alpha virt. eigenvalues -- 2.10348 2.13523 2.20947 2.21995 2.22753 Alpha virt. eigenvalues -- 2.24041 2.27063 2.29008 2.30060 2.36055 Alpha virt. eigenvalues -- 2.39371 2.40478 2.43586 2.43878 2.46790 Alpha virt. eigenvalues -- 2.47785 2.54222 2.59416 2.61436 2.65741 Alpha virt. eigenvalues -- 2.66299 2.69374 2.69574 2.70089 2.74812 Alpha virt. eigenvalues -- 2.77582 2.84217 2.86880 2.89207 2.92708 Alpha virt. eigenvalues -- 2.97420 3.13480 4.00063 4.17346 4.18049 Alpha virt. eigenvalues -- 4.26862 4.30014 4.42952 4.43190 4.56434 Alpha virt. eigenvalues -- 4.56630 4.71903 4.98235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947592 0.660051 -0.042510 0.358595 0.369109 -0.046763 2 C 0.660051 4.947596 0.358594 -0.042509 -0.046764 0.369109 3 C -0.042510 0.358594 5.078303 0.006086 0.005173 -0.044155 4 C 0.358595 -0.042509 0.006086 5.078303 -0.044155 0.005173 5 H 0.369109 -0.046764 0.005173 -0.044155 0.589123 -0.006055 6 H -0.046763 0.369109 -0.044155 0.005173 -0.006055 0.589121 7 H 0.005950 -0.036214 0.369027 0.000119 -0.000128 -0.005900 8 H -0.036214 0.005950 0.000119 0.369027 -0.005900 -0.000128 9 C -0.031773 -0.031488 -0.043312 0.324316 0.003129 -0.000074 10 H 0.005333 0.000990 0.001162 -0.035468 -0.000189 0.000019 11 H -0.004828 0.002185 0.001585 -0.025620 0.000596 -0.000019 12 C -0.031488 -0.031773 0.324314 -0.043312 -0.000074 0.003129 13 H 0.002185 -0.004828 -0.025620 0.001585 -0.000019 0.000596 14 H 0.000990 0.005333 -0.035468 0.001162 0.000019 -0.000189 15 C -0.000439 -0.000439 -0.000435 -0.000435 -0.000156 -0.000156 16 C -0.026560 -0.027345 -0.047081 0.340598 0.002319 0.000099 17 C -0.027345 -0.026559 0.340597 -0.047083 0.000099 0.002319 18 H 0.000435 0.000435 -0.000393 -0.000393 -0.000003 -0.000003 19 H 0.005470 0.000678 0.002812 -0.057018 -0.000168 0.000017 20 H 0.000678 0.005469 -0.057017 0.002812 0.000017 -0.000168 21 H 0.001988 0.001987 0.002875 0.002875 0.000417 0.000417 22 O 0.005844 -0.001083 0.000027 -0.050810 0.000197 -0.000030 23 O -0.001083 0.005844 -0.050809 0.000027 -0.000030 0.000197 7 8 9 10 11 12 1 C 0.005950 -0.036214 -0.031773 0.005333 -0.004828 -0.031488 2 C -0.036214 0.005950 -0.031488 0.000990 0.002185 -0.031773 3 C 0.369027 0.000119 -0.043312 0.001162 0.001585 0.324314 4 C 0.000119 0.369027 0.324316 -0.035468 -0.025620 -0.043312 5 H -0.000128 -0.005900 0.003129 -0.000189 0.000596 -0.000074 6 H -0.005900 -0.000128 -0.000074 0.000019 -0.000019 0.003129 7 H 0.605007 0.000002 0.005144 -0.000145 -0.000131 -0.035483 8 H 0.000002 0.605007 -0.035483 -0.001910 -0.002448 0.005144 9 C 0.005144 -0.035483 5.119573 0.360641 0.365777 0.350661 10 H -0.000145 -0.001910 0.360641 0.608096 -0.037340 -0.033268 11 H -0.000131 -0.002448 0.365777 -0.037340 0.590315 -0.031497 12 C -0.035483 0.005144 0.350661 -0.033268 -0.031497 5.119575 13 H -0.002448 -0.000131 -0.031496 0.004491 -0.010911 0.365777 14 H -0.001911 -0.000145 -0.033268 -0.008953 0.004491 0.360640 15 C -0.000357 -0.000357 -0.000067 -0.000004 0.000002 -0.000067 16 C 0.005010 -0.035640 -0.036230 -0.004651 0.003857 -0.015263 17 C -0.035640 0.005010 -0.015263 0.001408 0.000212 -0.036228 18 H -0.000002 -0.000002 0.000013 0.000000 0.000000 0.000013 19 H -0.000145 -0.003872 0.000324 0.005103 -0.000217 0.000281 20 H -0.003872 -0.000145 0.000281 -0.000351 0.000020 0.000324 21 H 0.000105 0.000105 -0.000109 -0.000003 0.000002 -0.000109 22 O -0.000059 0.000563 0.002984 0.000057 -0.000063 0.000216 23 O 0.000563 -0.000059 0.000216 0.000001 0.000001 0.002984 13 14 15 16 17 18 1 C 0.002185 0.000990 -0.000439 -0.026560 -0.027345 0.000435 2 C -0.004828 0.005333 -0.000439 -0.027345 -0.026559 0.000435 3 C -0.025620 -0.035468 -0.000435 -0.047081 0.340597 -0.000393 4 C 0.001585 0.001162 -0.000435 0.340598 -0.047083 -0.000393 5 H -0.000019 0.000019 -0.000156 0.002319 0.000099 -0.000003 6 H 0.000596 -0.000189 -0.000156 0.000099 0.002319 -0.000003 7 H -0.002448 -0.001911 -0.000357 0.005010 -0.035640 -0.000002 8 H -0.000131 -0.000145 -0.000357 -0.035640 0.005010 -0.000002 9 C -0.031496 -0.033268 -0.000067 -0.036230 -0.015263 0.000013 10 H 0.004491 -0.008953 -0.000004 -0.004651 0.001408 0.000000 11 H -0.010911 0.004491 0.000002 0.003857 0.000212 0.000000 12 C 0.365777 0.360640 -0.000067 -0.015263 -0.036228 0.000013 13 H 0.590313 -0.037340 0.000002 0.000212 0.003857 0.000000 14 H -0.037340 0.608095 -0.000004 0.001408 -0.004651 0.000000 15 C 0.000002 -0.000004 4.664948 -0.054744 -0.054744 0.363681 16 C 0.000212 0.001408 -0.054744 4.900730 0.324445 0.003500 17 C 0.003857 -0.004651 -0.054744 0.324445 4.900728 0.003500 18 H 0.000000 0.000000 0.363681 0.003500 0.003500 0.608294 19 H 0.000020 -0.000351 0.006335 0.365951 -0.032260 0.000139 20 H -0.000217 0.005102 0.006335 -0.032261 0.365951 0.000139 21 H 0.000002 -0.000003 0.353327 0.000777 0.000776 -0.058056 22 O 0.000001 0.000001 0.254598 0.239116 -0.036109 -0.033388 23 O -0.000063 0.000057 0.254598 -0.036109 0.239116 -0.033388 19 20 21 22 23 1 C 0.005470 0.000678 0.001988 0.005844 -0.001083 2 C 0.000678 0.005469 0.001987 -0.001083 0.005844 3 C 0.002812 -0.057017 0.002875 0.000027 -0.050809 4 C -0.057018 0.002812 0.002875 -0.050810 0.000027 5 H -0.000168 0.000017 0.000417 0.000197 -0.000030 6 H 0.000017 -0.000168 0.000417 -0.000030 0.000197 7 H -0.000145 -0.003872 0.000105 -0.000059 0.000563 8 H -0.003872 -0.000145 0.000105 0.000563 -0.000059 9 C 0.000324 0.000281 -0.000109 0.002984 0.000216 10 H 0.005103 -0.000351 -0.000003 0.000057 0.000001 11 H -0.000217 0.000020 0.000002 -0.000063 0.000001 12 C 0.000281 0.000324 -0.000109 0.000216 0.002984 13 H 0.000020 -0.000217 0.000002 0.000001 -0.000063 14 H -0.000351 0.005102 -0.000003 0.000001 0.000057 15 C 0.006335 0.006335 0.353327 0.254598 0.254598 16 C 0.365951 -0.032261 0.000777 0.239116 -0.036109 17 C -0.032260 0.365951 0.000776 -0.036109 0.239116 18 H 0.000139 0.000139 -0.058056 -0.033388 -0.033388 19 H 0.615751 -0.004910 -0.000474 -0.042979 0.002222 20 H -0.004910 0.615752 -0.000474 0.002222 -0.042980 21 H -0.000474 -0.000474 0.656806 -0.049096 -0.049095 22 O -0.042979 0.002222 -0.049096 8.276381 -0.048545 23 O 0.002222 -0.042980 -0.049095 -0.048545 8.276383 Mulliken charges: 1 1 C -0.115216 2 C -0.115218 3 C -0.143875 4 C -0.143876 5 H 0.133444 6 H 0.133445 7 H 0.131510 8 H 0.131510 9 C -0.274496 10 H 0.134985 11 H 0.144032 12 C -0.274496 13 H 0.144033 14 H 0.134985 15 C 0.208578 16 C 0.127864 17 C 0.127865 18 H 0.145478 19 H 0.137292 20 H 0.137292 21 H 0.134958 22 O -0.520046 23 O -0.520049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018228 2 C 0.018226 3 C -0.012365 4 C -0.012366 9 C 0.004522 12 C 0.004523 15 C 0.489014 16 C 0.265156 17 C 0.265157 22 O -0.520046 23 O -0.520049 Electronic spatial extent (au): = 1341.5833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7075 Y= 0.0000 Z= 0.1972 Tot= 1.7188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1536 YY= -66.7127 ZZ= -61.9968 XY= -0.0001 XZ= -2.0711 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1992 YY= -1.7583 ZZ= 2.9575 XY= -0.0001 XZ= -2.0711 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7839 YYY= 0.0000 ZZZ= -1.9868 XYY= 6.9884 XXY= 0.0000 XXZ= 3.6030 XZZ= -5.4089 YZZ= 0.0000 YYZ= 1.8709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8491 YYYY= -449.8657 ZZZZ= -349.8927 XXXY= -0.0002 XXXZ= -5.3492 YYYX= -0.0003 YYYZ= -0.0003 ZZZX= 2.1465 ZZZY= 0.0000 XXYY= -251.4222 XXZZ= -221.3353 YYZZ= -127.8321 XXYZ= -0.0001 YYXZ= 1.2605 ZZXY= -0.0001 N-N= 6.733950166871D+02 E-N=-2.512008499465D+03 KE= 4.958019301474D+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 -0.000460566 -0.003010776 -0.006826415 2 6 -0.000461542 0.003011914 -0.006829516 3 6 0.001093624 -0.001557806 -0.004335866 4 6 0.001087642 0.001555320 -0.004340980 5 1 -0.000525451 -0.000155925 0.007370134 6 1 -0.000525761 0.000155177 0.007371300 7 1 -0.000214636 0.008763130 -0.001319511 8 1 -0.000213229 -0.008761412 -0.001318130 9 6 0.008721020 0.008366853 -0.000760885 10 1 -0.001660376 -0.000843743 0.002940376 11 1 -0.005051176 -0.001271599 -0.003068313 12 6 0.008717635 -0.008366746 -0.000761907 13 1 -0.005050181 0.001271412 -0.003067680 14 1 -0.001660187 0.000843858 0.002939977 15 6 0.020045867 -0.000001068 -0.023234722 16 6 -0.013476302 0.006356575 0.003731418 17 6 -0.013484689 -0.006355374 0.003722662 18 1 0.001569462 0.000000420 0.008235961 19 1 0.006661931 -0.005526727 0.005105258 20 1 0.006663696 0.005525607 0.005108116 21 1 -0.007689765 -0.000000019 -0.001476383 22 8 -0.002044994 -0.012055733 0.005407030 23 8 -0.002042024 0.012056660 0.005408073 ------------------------------------------------------------------- Cartesian Forces: Max 0.023234722 RMS 0.006503574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014007171 RMS 0.002964632 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01318 0.01622 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04908 0.04912 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09459 0.10153 0.10227 Eigenvalues --- 0.11380 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20528 0.23538 0.24174 Eigenvalues --- 0.25535 0.25755 0.27096 0.27432 0.28071 Eigenvalues --- 0.30083 0.32903 0.32904 0.33018 0.33019 Eigenvalues --- 0.33201 0.33201 0.33374 0.33374 0.33794 Eigenvalues --- 0.33871 0.35832 0.36040 0.36218 0.36219 Eigenvalues --- 0.39002 0.39085 0.50957 RFO step: Lambda=-7.61407618D-03 EMin= 3.63868087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03180433 RMS(Int)= 0.00079344 Iteration 2 RMS(Cart)= 0.00076294 RMS(Int)= 0.00031498 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53482 -0.00475 0.00000 -0.01006 -0.01039 2.52443 R2 2.86181 -0.00009 0.00000 -0.00166 -0.00180 2.86001 R3 2.03741 0.00586 0.00000 0.01584 0.01584 2.05325 R4 2.86181 -0.00009 0.00000 -0.00166 -0.00180 2.86001 R5 2.03741 0.00586 0.00000 0.01584 0.01584 2.05325 R6 2.09222 -0.00881 0.00000 -0.02616 -0.02616 2.06606 R7 2.93740 0.00093 0.00000 0.00475 0.00474 2.94214 R8 2.93530 -0.00285 0.00000 -0.01027 -0.01016 2.92514 R9 2.09221 -0.00880 0.00000 -0.02615 -0.02615 2.06606 R10 2.93740 0.00093 0.00000 0.00475 0.00474 2.94214 R11 2.93532 -0.00285 0.00000 -0.01029 -0.01017 2.92515 R12 2.08400 -0.00321 0.00000 -0.00939 -0.00939 2.07461 R13 2.08700 -0.00598 0.00000 -0.01761 -0.01761 2.06940 R14 2.92249 0.00293 0.00000 0.01428 0.01426 2.93675 R15 2.08700 -0.00598 0.00000 -0.01760 -0.01760 2.06940 R16 2.08400 -0.00320 0.00000 -0.00939 -0.00939 2.07461 R17 2.07548 -0.00359 0.00000 -0.01037 -0.01037 2.06511 R18 2.07680 -0.00297 0.00000 -0.00860 -0.00860 2.06819 R19 2.72108 -0.01401 0.00000 -0.03411 -0.03397 2.68712 R20 2.72109 -0.01401 0.00000 -0.03411 -0.03397 2.68712 R21 2.94543 -0.00408 0.00000 -0.01629 -0.01611 2.92932 R22 2.09019 -0.00679 0.00000 -0.02009 -0.02009 2.07010 R23 2.72901 -0.00610 0.00000 -0.01554 -0.01558 2.71343 R24 2.09020 -0.00679 0.00000 -0.02010 -0.02010 2.07010 R25 2.72902 -0.00610 0.00000 -0.01554 -0.01559 2.71344 A1 2.00105 -0.00009 0.00000 -0.00591 -0.00588 1.99517 A2 2.20532 -0.00454 0.00000 -0.02442 -0.02444 2.18088 A3 2.07681 0.00463 0.00000 0.03034 0.03032 2.10713 A4 2.00105 -0.00009 0.00000 -0.00591 -0.00588 1.99517 A5 2.20533 -0.00454 0.00000 -0.02443 -0.02444 2.18088 A6 2.07681 0.00463 0.00000 0.03033 0.03032 2.10713 A7 1.95849 0.00058 0.00000 0.00296 0.00286 1.96136 A8 1.87237 0.00145 0.00000 0.01377 0.01378 1.88615 A9 1.90136 -0.00120 0.00000 0.00085 0.00092 1.90228 A10 1.94970 -0.00170 0.00000 -0.01085 -0.01083 1.93887 A11 1.92730 -0.00052 0.00000 -0.01256 -0.01263 1.91467 A12 1.85039 0.00147 0.00000 0.00690 0.00679 1.85718 A13 1.95851 0.00058 0.00000 0.00295 0.00285 1.96136 A14 1.87238 0.00145 0.00000 0.01377 0.01377 1.88616 A15 1.90135 -0.00120 0.00000 0.00085 0.00092 1.90227 A16 1.94971 -0.00170 0.00000 -0.01086 -0.01083 1.93888 A17 1.92728 -0.00052 0.00000 -0.01255 -0.01262 1.91466 A18 1.85038 0.00147 0.00000 0.00690 0.00679 1.85717 A19 1.92599 -0.00037 0.00000 -0.01052 -0.01056 1.91543 A20 1.90657 0.00021 0.00000 0.00166 0.00171 1.90828 A21 1.91811 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A22 1.85321 -0.00006 0.00000 0.00516 0.00512 1.85833 A23 1.93427 0.00068 0.00000 0.00220 0.00209 1.93636 A24 1.92465 0.00120 0.00000 0.01297 0.01291 1.93756 A25 1.91811 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A26 1.90657 0.00021 0.00000 0.00166 0.00171 1.90828 A27 1.92599 -0.00037 0.00000 -0.01051 -0.01056 1.91543 A28 1.92465 0.00120 0.00000 0.01297 0.01291 1.93756 A29 1.93427 0.00068 0.00000 0.00220 0.00209 1.93636 A30 1.85321 -0.00006 0.00000 0.00516 0.00512 1.85833 A31 2.02488 -0.00734 0.00000 -0.07046 -0.07044 1.95443 A32 1.87262 0.00103 0.00000 0.01716 0.01649 1.88910 A33 1.87261 0.00103 0.00000 0.01716 0.01649 1.88910 A34 1.91543 0.00085 0.00000 0.00895 0.00868 1.92411 A35 1.91543 0.00085 0.00000 0.00895 0.00868 1.92411 A36 1.85491 0.00459 0.00000 0.02636 0.02604 1.88095 A37 1.91421 0.00013 0.00000 -0.00343 -0.00354 1.91067 A38 1.95562 -0.00292 0.00000 -0.03971 -0.04115 1.91447 A39 1.94907 0.00291 0.00000 0.03656 0.03646 1.98553 A40 1.99422 -0.00024 0.00000 -0.02971 -0.03103 1.96319 A41 1.83187 -0.00146 0.00000 0.00242 0.00218 1.83405 A42 1.81326 0.00195 0.00000 0.04149 0.04228 1.85554 A43 1.91422 0.00013 0.00000 -0.00344 -0.00355 1.91068 A44 1.95564 -0.00292 0.00000 -0.03972 -0.04116 1.91447 A45 1.94908 0.00291 0.00000 0.03656 0.03645 1.98553 A46 1.99419 -0.00024 0.00000 -0.02969 -0.03101 1.96319 A47 1.83187 -0.00146 0.00000 0.00242 0.00218 1.83405 A48 1.81325 0.00195 0.00000 0.04150 0.04229 1.85554 A49 1.90014 -0.00074 0.00000 -0.01066 -0.01043 1.88971 A50 1.90014 -0.00074 0.00000 -0.01066 -0.01043 1.88971 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14143 0.00007 0.00000 -0.00236 -0.00228 3.13947 D3 3.14143 -0.00007 0.00000 0.00237 0.00229 -3.13947 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12910 -0.00029 0.00000 -0.00533 -0.00540 3.12370 D6 -1.00632 -0.00104 0.00000 -0.00757 -0.00761 -1.01393 D7 0.98944 0.00083 0.00000 0.00804 0.00807 0.99751 D8 -0.01235 -0.00022 0.00000 -0.00750 -0.00757 -0.01992 D9 2.13542 -0.00098 0.00000 -0.00974 -0.00978 2.12564 D10 -2.15201 0.00089 0.00000 0.00587 0.00590 -2.14610 D11 -3.12911 0.00029 0.00000 0.00533 0.00540 -3.12371 D12 1.00633 0.00104 0.00000 0.00755 0.00760 1.01393 D13 -0.98943 -0.00083 0.00000 -0.00805 -0.00808 -0.99752 D14 0.01233 0.00022 0.00000 0.00750 0.00758 0.01991 D15 -2.13541 0.00098 0.00000 0.00973 0.00978 -2.12564 D16 2.15201 -0.00089 0.00000 -0.00588 -0.00591 2.14610 D17 -0.95556 -0.00017 0.00000 -0.00507 -0.00512 -0.96068 D18 1.15816 0.00045 0.00000 0.00522 0.00509 1.16325 D19 -3.09388 0.00029 0.00000 0.00640 0.00623 -3.08765 D20 -3.10873 -0.00081 0.00000 -0.01126 -0.01114 -3.11986 D21 -0.99500 -0.00019 0.00000 -0.00098 -0.00093 -0.99593 D22 1.03614 -0.00035 0.00000 0.00021 0.00021 1.03635 D23 1.07413 -0.00015 0.00000 0.00581 0.00603 1.08016 D24 -3.09533 0.00047 0.00000 0.01609 0.01624 -3.07909 D25 -1.06419 0.00032 0.00000 0.01728 0.01738 -1.04681 D26 0.93847 0.00086 0.00000 0.00924 0.00920 0.94767 D27 -3.11076 -0.00160 0.00000 -0.06344 -0.06279 3.10964 D28 -1.08469 0.00085 0.00000 -0.01321 -0.01334 -1.09804 D29 3.09680 0.00044 0.00000 0.00523 0.00512 3.10192 D30 -0.95243 -0.00202 0.00000 -0.06744 -0.06687 -1.01929 D31 1.07364 0.00043 0.00000 -0.01722 -0.01743 1.05621 D32 -1.07156 -0.00100 0.00000 -0.01069 -0.01084 -1.08240 D33 1.16240 -0.00346 0.00000 -0.08337 -0.08283 1.07958 D34 -3.09472 -0.00101 0.00000 -0.03315 -0.03339 -3.12810 D35 3.09386 -0.00029 0.00000 -0.00640 -0.00622 3.08764 D36 -1.15818 -0.00045 0.00000 -0.00521 -0.00508 -1.16327 D37 0.95554 0.00017 0.00000 0.00508 0.00513 0.96067 D38 -1.03614 0.00034 0.00000 -0.00022 -0.00022 -1.03636 D39 0.99501 0.00019 0.00000 0.00097 0.00092 0.99592 D40 3.10873 0.00081 0.00000 0.01126 0.01113 3.11986 D41 1.06417 -0.00032 0.00000 -0.01728 -0.01737 1.04680 D42 3.09531 -0.00047 0.00000 -0.01609 -0.01624 3.07908 D43 -1.07415 0.00015 0.00000 -0.00580 -0.00602 -1.08017 D44 -0.93847 -0.00086 0.00000 -0.00925 -0.00920 -0.94767 D45 3.11075 0.00160 0.00000 0.06344 0.06279 -3.10964 D46 1.08469 -0.00085 0.00000 0.01321 0.01335 1.09804 D47 -3.09680 -0.00044 0.00000 -0.00524 -0.00512 -3.10192 D48 0.95242 0.00202 0.00000 0.06745 0.06687 1.01929 D49 -1.07364 -0.00043 0.00000 0.01722 0.01743 -1.05621 D50 1.07156 0.00100 0.00000 0.01069 0.01083 1.08239 D51 -1.16240 0.00346 0.00000 0.08337 0.08283 -1.07958 D52 3.09472 0.00101 0.00000 0.03314 0.03338 3.12810 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.10281 -0.00001 0.00000 -0.00339 -0.00333 -2.10615 D55 2.13343 -0.00110 0.00000 -0.01912 -0.01911 2.11432 D56 -2.13340 0.00110 0.00000 0.01911 0.01910 -2.11429 D57 2.04696 0.00109 0.00000 0.01572 0.01578 2.06274 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D59 2.10285 0.00001 0.00000 0.00339 0.00333 2.10617 D60 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D61 -2.04693 -0.00109 0.00000 -0.01573 -0.01578 -2.06271 D62 -2.42508 -0.00414 0.00000 -0.02297 -0.02337 -2.44845 D63 1.64398 0.00377 0.00000 0.04751 0.04767 1.69165 D64 -0.42607 -0.00030 0.00000 0.01717 0.01701 -0.40906 D65 2.42509 0.00414 0.00000 0.02296 0.02336 2.44845 D66 -1.64397 -0.00377 0.00000 -0.04751 -0.04768 -1.69165 D67 0.42608 0.00030 0.00000 -0.01718 -0.01702 0.40906 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.21238 0.00402 0.00000 0.07963 0.07928 -2.13309 D70 2.09615 0.00267 0.00000 0.04277 0.04264 2.13879 D71 2.21236 -0.00402 0.00000 -0.07961 -0.07927 2.13309 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 -1.97468 -0.00134 0.00000 -0.03685 -0.03663 -2.01131 D74 -2.09614 -0.00267 0.00000 -0.04278 -0.04265 -2.13879 D75 1.97467 0.00134 0.00000 0.03685 0.03663 2.01130 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 -1.81331 -0.00154 0.00000 -0.03101 -0.03112 -1.84442 D78 0.25952 -0.00074 0.00000 -0.01454 -0.01427 0.24525 D79 2.35876 -0.00077 0.00000 -0.02808 -0.02885 2.32991 D80 1.81330 0.00154 0.00000 0.03101 0.03112 1.84442 D81 -0.25954 0.00074 0.00000 0.01455 0.01428 -0.24525 D82 -2.35874 0.00077 0.00000 0.02807 0.02883 -2.32991 Item Value Threshold Converged? Maximum Force 0.014007 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.176367 0.001800 NO RMS Displacement 0.031846 0.001200 NO Predicted change in Energy=-4.146805D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621975 0.667933 1.485331 2 6 0 0.621971 -0.667937 1.485328 3 6 0 0.729468 -1.291099 0.110317 4 6 0 0.729472 1.291100 0.110325 5 1 0 0.554450 1.290449 2.373290 6 1 0 0.554445 -1.290458 2.373283 7 1 0 0.708564 -2.383638 0.145688 8 1 0 0.708562 2.383639 0.145697 9 6 0 2.041562 0.777033 -0.551592 10 1 0 2.119700 1.169479 -1.573905 11 1 0 2.903178 1.169726 -0.001497 12 6 0 2.041564 -0.777028 -0.551590 13 1 0 2.903173 -1.169718 -0.001480 14 1 0 2.119717 -1.169478 -1.573900 15 6 0 -2.343310 -0.000003 0.290363 16 6 0 -0.435187 0.775066 -0.769078 17 6 0 -0.435184 -0.775063 -0.769082 18 1 0 -3.401308 -0.000003 0.016738 19 1 0 -0.349812 1.193971 -1.777659 20 1 0 -0.349813 -1.193957 -1.777668 21 1 0 -2.200828 -0.000006 1.375489 22 8 0 -1.734643 1.148714 -0.285787 23 8 0 -1.734644 -1.148716 -0.285797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335871 0.000000 3 C 2.395835 1.513454 0.000000 4 C 1.513451 2.395833 2.582199 0.000000 5 H 1.086534 2.151351 3.437451 2.269724 0.000000 6 H 2.151352 1.086534 2.269725 3.437449 2.580907 7 H 3.333801 2.178477 1.093312 3.674968 4.299405 8 H 2.178477 3.333801 3.674968 1.093312 2.486159 9 C 2.485193 2.872667 2.537100 1.556913 3.321149 10 H 3.442913 3.870167 3.289952 2.187271 4.247939 11 H 2.768816 3.285051 3.285297 2.179962 3.342262 12 C 2.872664 2.485192 1.556915 2.537099 3.878259 13 H 3.285032 2.768802 2.179959 3.285286 4.148307 14 H 3.870169 3.442915 2.187275 3.289961 4.907302 15 C 3.266037 3.266032 3.337860 3.337866 3.794847 16 C 2.492274 2.877879 2.529584 1.547925 3.334589 17 C 2.877882 2.492272 1.547918 2.529587 3.888473 18 H 4.334709 4.334705 4.328856 4.328862 4.781906 19 H 3.445024 3.880483 3.302252 2.176872 4.249397 20 H 3.880486 3.445026 2.176872 3.302254 4.921425 21 H 2.902830 2.902824 3.442995 3.443000 3.201943 22 O 2.986914 3.462759 3.490190 2.499808 3.511514 23 O 3.462767 2.986915 2.499805 3.490198 4.273198 6 7 8 9 10 6 H 0.000000 7 H 2.486157 0.000000 8 H 4.299405 4.767277 0.000000 9 C 3.878264 3.500417 2.200974 0.000000 10 H 4.907301 4.192010 2.534271 1.097836 0.000000 11 H 4.148329 4.179042 2.512289 1.095078 1.756788 12 C 3.321147 2.200973 3.500418 1.554061 2.200028 13 H 3.342245 2.512284 4.179034 2.198826 2.925438 14 H 4.247937 2.534269 4.192018 2.200029 2.338957 15 C 3.794840 3.875123 3.875126 4.532082 4.976107 16 C 3.888469 3.481720 2.175428 2.486280 2.707537 17 C 3.334585 2.175426 3.481720 2.930967 3.310047 18 H 4.781899 4.752829 4.752831 5.527351 5.863391 19 H 4.921421 4.197464 2.496951 2.719512 2.478025 20 H 4.249399 2.496958 4.197462 3.332677 3.424302 21 H 3.201935 3.957104 3.957107 4.723907 5.360371 22 O 4.273188 4.316589 2.771366 3.803751 4.063944 23 O 3.511513 2.771367 4.316593 4.247220 4.678591 11 12 13 14 15 11 H 0.000000 12 C 2.198825 0.000000 13 H 2.339444 1.095077 0.000000 14 H 2.925429 1.097836 1.756789 0.000000 15 C 5.383222 4.532083 5.383213 4.976119 0.000000 16 C 3.448133 2.930972 3.939040 3.310065 2.316048 17 C 3.939042 2.486280 3.448128 2.707548 2.316050 18 H 6.412109 5.527352 6.412101 5.863405 1.092808 19 H 3.706384 3.332681 4.395878 3.424322 3.110678 20 H 4.395876 2.719518 3.706392 2.478043 3.110677 21 H 5.414355 4.723906 5.414341 5.360380 1.094440 22 O 4.646574 4.247220 5.192811 4.678605 1.421962 23 O 5.192821 3.803754 4.646571 4.063956 1.421962 16 17 18 19 20 16 C 0.000000 17 C 1.550129 0.000000 18 H 3.164823 3.164826 0.000000 19 H 1.095448 2.213958 3.735914 0.000000 20 H 2.213954 1.095448 3.735912 2.387928 0.000000 21 H 2.883988 2.883990 1.813107 3.846320 3.846320 22 O 1.435886 2.371305 2.046666 2.036047 3.103477 23 O 2.371304 1.435889 2.046665 3.103481 2.036046 21 22 23 21 H 0.000000 22 O 2.072854 0.000000 23 O 2.072856 2.297430 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 0.631141 0.667938 1.479351 2 6 0 0.631135 -0.667933 1.479353 3 6 0 0.730691 -1.291099 0.103746 4 6 0 0.730698 1.291100 0.103745 5 1 0 0.568746 1.290457 2.367684 6 1 0 0.568736 -1.290450 2.367686 7 1 0 0.709989 -2.383639 0.139242 8 1 0 0.709994 2.383639 0.139233 9 6 0 2.038943 0.777028 -0.565735 10 1 0 2.111179 1.169470 -1.588483 11 1 0 2.903722 1.169722 -0.020625 12 6 0 2.038944 -0.777033 -0.565727 13 1 0 2.903714 -1.169722 -0.020600 14 1 0 2.111192 -1.169487 -1.588470 15 6 0 -2.340995 0.000002 0.301527 16 6 0 -0.439020 0.775064 -0.768917 17 6 0 -0.439019 -0.775065 -0.768915 18 1 0 -3.400555 0.000002 0.034015 19 1 0 -0.359469 1.193965 -1.777975 20 1 0 -0.359473 -1.193963 -1.777976 21 1 0 -2.192250 0.000003 1.385812 22 8 0 -1.735663 1.148716 -0.278132 23 8 0 -1.735667 -1.148715 -0.278133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391520 1.1590948 1.0567567 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 674.1565332012 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\product_ENDO_mini_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000002 -0.003043 0.000001 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585292822 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.000040217 0.003899551 -0.001288052 2 6 -0.000040020 -0.003899860 -0.001289122 3 6 0.000121742 -0.000416004 0.000894388 4 6 0.000118932 0.000415540 0.000892141 5 1 -0.000089182 -0.001087347 0.000864129 6 1 -0.000089219 0.001087333 0.000864260 7 1 0.000084605 -0.000379004 -0.000029733 8 1 0.000084993 0.000379068 -0.000029485 9 6 0.000739177 0.001050552 -0.000628664 10 1 -0.000555462 -0.000228015 0.000035582 11 1 -0.000691253 -0.000214454 0.000189629 12 6 0.000738223 -0.001050700 -0.000628458 13 1 -0.000690912 0.000214474 0.000189522 14 1 -0.000555513 0.000228052 0.000035651 15 6 0.007242242 -0.000000354 -0.008420608 16 6 -0.005357748 0.002341970 0.001622626 17 6 -0.005361697 -0.002340944 0.001620663 18 1 -0.002174075 0.000000104 0.002022854 19 1 0.001185694 -0.000413164 -0.000780722 20 1 0.001186205 0.000412801 -0.000780276 21 1 -0.002035136 -0.000000143 0.002529184 22 8 0.003088790 -0.005459172 0.001057142 23 8 0.003089830 0.005459717 0.001057349 ------------------------------------------------------------------- Cartesian Forces: Max 0.008420608 RMS 0.002244212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005062390 RMS 0.000916458 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 9.3579D-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 0.00625 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08823 0.09282 0.09750 0.10088 Eigenvalues --- 0.11664 0.12082 0.12381 0.15452 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23438 0.24216 Eigenvalues --- 0.25531 0.25746 0.27028 0.27420 0.28048 Eigenvalues --- 0.30100 0.32002 0.32903 0.32977 0.33018 Eigenvalues --- 0.33188 0.33201 0.33353 0.33374 0.33839 Eigenvalues --- 0.34375 0.34767 0.35892 0.36219 0.36249 Eigenvalues --- 0.38952 0.39036 0.51776 RFO step: Lambda=-5.07423233D-04 EMin= 3.65820817D-03 Quartic linear search produced a step of 0.17042. Iteration 1 RMS(Cart)= 0.00721515 RMS(Int)= 0.00008181 Iteration 2 RMS(Cart)= 0.00005037 RMS(Int)= 0.00006322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52443 0.00257 -0.00177 0.00623 0.00440 2.52883 R2 2.86001 -0.00048 -0.00031 -0.00170 -0.00203 2.85798 R3 2.05325 0.00009 0.00270 -0.00139 0.00131 2.05456 R4 2.86001 -0.00048 -0.00031 -0.00170 -0.00203 2.85798 R5 2.05325 0.00009 0.00270 -0.00139 0.00131 2.05456 R6 2.06606 0.00038 -0.00446 0.00411 -0.00034 2.06572 R7 2.94214 -0.00008 0.00081 -0.00104 -0.00024 2.94191 R8 2.92514 -0.00014 -0.00173 0.00078 -0.00093 2.92421 R9 2.06606 0.00038 -0.00446 0.00411 -0.00034 2.06572 R10 2.94214 -0.00008 0.00081 -0.00104 -0.00023 2.94191 R11 2.92515 -0.00014 -0.00173 0.00077 -0.00094 2.92421 R12 2.07461 -0.00015 -0.00160 0.00046 -0.00114 2.07347 R13 2.06940 -0.00053 -0.00300 0.00002 -0.00299 2.06641 R14 2.93675 0.00115 0.00243 0.00265 0.00508 2.94183 R15 2.06940 -0.00053 -0.00300 0.00002 -0.00298 2.06641 R16 2.07461 -0.00015 -0.00160 0.00046 -0.00114 2.07347 R17 2.06511 0.00160 -0.00177 0.00661 0.00484 2.06995 R18 2.06819 0.00224 -0.00147 0.00868 0.00721 2.07540 R19 2.68712 -0.00398 -0.00579 -0.00934 -0.01508 2.67204 R20 2.68712 -0.00398 -0.00579 -0.00934 -0.01508 2.67204 R21 2.92932 0.00012 -0.00275 0.00527 0.00252 2.93184 R22 2.07010 0.00065 -0.00342 0.00444 0.00102 2.07111 R23 2.71343 -0.00506 -0.00266 -0.01313 -0.01581 2.69763 R24 2.07010 0.00065 -0.00343 0.00444 0.00102 2.07111 R25 2.71344 -0.00506 -0.00266 -0.01314 -0.01581 2.69763 A1 1.99517 -0.00002 -0.00100 0.00280 0.00180 1.99697 A2 2.18088 -0.00141 -0.00417 -0.00874 -0.01291 2.16797 A3 2.10713 0.00144 0.00517 0.00594 0.01111 2.11824 A4 1.99517 -0.00002 -0.00100 0.00280 0.00180 1.99697 A5 2.18088 -0.00141 -0.00417 -0.00874 -0.01291 2.16798 A6 2.10713 0.00144 0.00517 0.00594 0.01111 2.11824 A7 1.96136 -0.00001 0.00049 0.00275 0.00322 1.96458 A8 1.88615 0.00028 0.00235 0.00009 0.00243 1.88858 A9 1.90228 -0.00002 0.00016 -0.00147 -0.00130 1.90098 A10 1.93887 0.00019 -0.00185 0.00174 -0.00010 1.93877 A11 1.91467 0.00035 -0.00215 0.00408 0.00191 1.91658 A12 1.85718 -0.00084 0.00116 -0.00790 -0.00677 1.85041 A13 1.96136 -0.00001 0.00049 0.00275 0.00322 1.96458 A14 1.88616 0.00028 0.00235 0.00009 0.00243 1.88859 A15 1.90227 -0.00002 0.00016 -0.00147 -0.00130 1.90097 A16 1.93888 0.00019 -0.00185 0.00174 -0.00010 1.93877 A17 1.91466 0.00035 -0.00215 0.00409 0.00192 1.91658 A18 1.85717 -0.00084 0.00116 -0.00790 -0.00676 1.85041 A19 1.91543 -0.00019 -0.00180 -0.00204 -0.00385 1.91158 A20 1.90828 -0.00025 0.00029 -0.00370 -0.00340 1.90488 A21 1.90730 0.00017 -0.00184 0.00315 0.00129 1.90859 A22 1.85833 0.00031 0.00087 0.00501 0.00587 1.86419 A23 1.93636 -0.00003 0.00036 -0.00147 -0.00113 1.93523 A24 1.93756 -0.00001 0.00220 -0.00105 0.00114 1.93870 A25 1.90730 0.00017 -0.00184 0.00315 0.00130 1.90859 A26 1.90828 -0.00025 0.00029 -0.00370 -0.00340 1.90488 A27 1.91543 -0.00019 -0.00180 -0.00204 -0.00385 1.91158 A28 1.93756 -0.00001 0.00220 -0.00105 0.00114 1.93870 A29 1.93636 -0.00003 0.00036 -0.00147 -0.00113 1.93523 A30 1.85833 0.00031 0.00087 0.00501 0.00587 1.86420 A31 1.95443 -0.00240 -0.01201 -0.01937 -0.03136 1.92308 A32 1.88910 0.00062 0.00281 0.00620 0.00882 1.89793 A33 1.88910 0.00062 0.00281 0.00620 0.00883 1.89793 A34 1.92411 0.00046 0.00148 0.00394 0.00533 1.92944 A35 1.92411 0.00046 0.00148 0.00394 0.00533 1.92944 A36 1.88095 0.00033 0.00444 -0.00018 0.00417 1.88512 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91253 A38 1.91447 -0.00037 -0.00701 0.00027 -0.00702 1.90745 A39 1.98553 0.00006 0.00621 -0.00597 0.00024 1.98577 A40 1.96319 -0.00019 -0.00529 -0.00188 -0.00741 1.95578 A41 1.83405 -0.00065 0.00037 -0.00264 -0.00232 1.83173 A42 1.85554 0.00078 0.00721 0.00753 0.01489 1.87043 A43 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91253 A44 1.91447 -0.00037 -0.00702 0.00027 -0.00703 1.90745 A45 1.98553 0.00006 0.00621 -0.00596 0.00024 1.98577 A46 1.96319 -0.00019 -0.00528 -0.00188 -0.00740 1.95578 A47 1.83405 -0.00065 0.00037 -0.00263 -0.00232 1.83173 A48 1.85554 0.00078 0.00721 0.00754 0.01490 1.87043 A49 1.88971 0.00052 -0.00178 0.00359 0.00187 1.89158 A50 1.88971 0.00052 -0.00178 0.00359 0.00187 1.89158 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13947 0.00003 -0.00039 0.00117 0.00079 3.14026 D3 -3.13947 -0.00003 0.00039 -0.00117 -0.00079 -3.14026 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12370 -0.00003 -0.00092 0.00190 0.00096 3.12466 D6 -1.01393 0.00041 -0.00130 0.00597 0.00467 -1.00926 D7 0.99751 -0.00044 0.00138 -0.00407 -0.00269 0.99482 D8 -0.01992 0.00000 -0.00129 0.00300 0.00169 -0.01823 D9 2.12564 0.00043 -0.00167 0.00707 0.00540 2.13104 D10 -2.14610 -0.00042 0.00101 -0.00297 -0.00196 -2.14806 D11 -3.12371 0.00003 0.00092 -0.00189 -0.00095 -3.12466 D12 1.01393 -0.00041 0.00130 -0.00597 -0.00467 1.00926 D13 -0.99752 0.00044 -0.00138 0.00407 0.00270 -0.99482 D14 0.01991 0.00000 0.00129 -0.00299 -0.00169 0.01822 D15 -2.12564 -0.00043 0.00167 -0.00707 -0.00540 -2.13104 D16 2.14610 0.00042 -0.00101 0.00297 0.00196 2.14806 D17 -0.96068 0.00027 -0.00087 0.00556 0.00468 -0.95601 D18 1.16325 0.00020 0.00087 0.00392 0.00476 1.16801 D19 -3.08765 0.00032 0.00106 0.00666 0.00769 -3.07996 D20 -3.11986 -0.00004 -0.00190 0.00091 -0.00096 -3.12083 D21 -0.99593 -0.00011 -0.00016 -0.00073 -0.00088 -0.99681 D22 1.03635 0.00001 0.00004 0.00201 0.00205 1.03840 D23 1.08016 -0.00006 0.00103 -0.00018 0.00088 1.08104 D24 -3.07909 -0.00012 0.00277 -0.00182 0.00097 -3.07812 D25 -1.04681 0.00000 0.00296 0.00092 0.00390 -1.04291 D26 0.94767 -0.00020 0.00157 -0.00420 -0.00264 0.94503 D27 3.10964 -0.00044 -0.01070 -0.00472 -0.01530 3.09434 D28 -1.09804 0.00033 -0.00227 0.00116 -0.00112 -1.09916 D29 3.10192 0.00000 0.00087 0.00091 0.00176 3.10368 D30 -1.01929 -0.00024 -0.01140 0.00039 -0.01090 -1.03019 D31 1.05621 0.00053 -0.00297 0.00627 0.00328 1.05949 D32 -1.08240 -0.00008 -0.00185 0.00061 -0.00127 -1.08367 D33 1.07958 -0.00031 -0.01412 0.00009 -0.01393 1.06565 D34 -3.12810 0.00045 -0.00569 0.00597 0.00024 -3.12786 D35 3.08764 -0.00032 -0.00106 -0.00665 -0.00768 3.07995 D36 -1.16327 -0.00020 -0.00087 -0.00391 -0.00476 -1.16802 D37 0.96067 -0.00027 0.00087 -0.00555 -0.00467 0.95600 D38 -1.03636 -0.00001 -0.00004 -0.00201 -0.00205 -1.03841 D39 0.99592 0.00011 0.00016 0.00073 0.00088 0.99680 D40 3.11986 0.00004 0.00190 -0.00091 0.00096 3.12082 D41 1.04680 0.00000 -0.00296 -0.00092 -0.00389 1.04290 D42 3.07908 0.00012 -0.00277 0.00183 -0.00096 3.07811 D43 -1.08017 0.00006 -0.00103 0.00018 -0.00088 -1.08105 D44 -0.94767 0.00020 -0.00157 0.00420 0.00264 -0.94503 D45 -3.10964 0.00044 0.01070 0.00472 0.01530 -3.09434 D46 1.09804 -0.00033 0.00227 -0.00116 0.00113 1.09916 D47 -3.10192 0.00000 -0.00087 -0.00091 -0.00176 -3.10368 D48 1.01929 0.00024 0.01140 -0.00039 0.01090 1.03019 D49 -1.05621 -0.00053 0.00297 -0.00627 -0.00328 -1.05949 D50 1.08239 0.00008 0.00185 -0.00061 0.00127 1.08367 D51 -1.07958 0.00031 0.01412 -0.00008 0.01393 -1.06565 D52 3.12810 -0.00045 0.00569 -0.00597 -0.00024 3.12786 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -2.10615 0.00021 -0.00057 0.00321 0.00265 -2.10349 D55 2.11432 -0.00015 -0.00326 -0.00142 -0.00468 2.10964 D56 -2.11429 0.00015 0.00326 0.00141 0.00467 -2.10963 D57 2.06274 0.00036 0.00269 0.00463 0.00733 2.07006 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.10617 -0.00021 0.00057 -0.00322 -0.00267 2.10351 D60 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D61 -2.06271 -0.00036 -0.00269 -0.00464 -0.00734 -2.07004 D62 -2.44845 -0.00119 -0.00398 -0.00715 -0.01125 -2.45970 D63 1.69165 0.00108 0.00812 0.01030 0.01849 1.71014 D64 -0.40906 0.00005 0.00290 0.00331 0.00619 -0.40287 D65 2.44845 0.00119 0.00398 0.00715 0.01125 2.45970 D66 -1.69165 -0.00108 -0.00812 -0.01031 -0.01849 -1.71014 D67 0.40906 -0.00005 -0.00290 -0.00331 -0.00619 0.40287 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.13309 0.00034 0.01351 -0.00083 0.01261 -2.12048 D70 2.13879 -0.00012 0.00727 -0.00733 -0.00008 2.13871 D71 2.13309 -0.00034 -0.01351 0.00083 -0.01261 2.12048 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.01131 -0.00045 -0.00624 -0.00649 -0.01269 -2.02399 D74 -2.13879 0.00012 -0.00727 0.00732 0.00007 -2.13871 D75 2.01130 0.00045 0.00624 0.00649 0.01269 2.02399 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.84442 -0.00018 -0.00530 0.00000 -0.00531 -1.84974 D78 0.24525 -0.00013 -0.00243 -0.00205 -0.00443 0.24081 D79 2.32991 -0.00029 -0.00492 -0.00192 -0.00698 2.32293 D80 1.84442 0.00018 0.00530 0.00000 0.00532 1.84974 D81 -0.24525 0.00013 0.00243 0.00206 0.00444 -0.24082 D82 -2.32991 0.00029 0.00491 0.00192 0.00698 -2.32293 Item Value Threshold Converged? Maximum Force 0.005062 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029368 0.001800 NO RMS Displacement 0.007229 0.001200 NO Predicted change in Energy=-3.574013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622004 0.669096 1.486611 2 6 0 0.622004 -0.669101 1.486608 3 6 0 0.729162 -1.294304 0.113681 4 6 0 0.729163 1.294305 0.113687 5 1 0 0.553240 1.280455 2.383034 6 1 0 0.553240 -1.280464 2.383029 7 1 0 0.709372 -2.386729 0.147590 8 1 0 0.709371 2.386730 0.147600 9 6 0 2.036912 0.778377 -0.555045 10 1 0 2.104668 1.169450 -1.577977 11 1 0 2.898449 1.171665 -0.008404 12 6 0 2.036914 -0.778372 -0.555044 13 1 0 2.898448 -1.171658 -0.008396 14 1 0 2.104679 -1.169447 -1.577976 15 6 0 -2.334380 -0.000002 0.280679 16 6 0 -0.433587 0.775733 -0.765871 17 6 0 -0.433585 -0.775729 -0.765874 18 1 0 -3.397900 -0.000001 0.018445 19 1 0 -0.334272 1.187332 -1.776766 20 1 0 -0.334272 -1.187323 -1.776772 21 1 0 -2.213234 -0.000005 1.372233 22 8 0 -1.726661 1.144004 -0.286127 23 8 0 -1.726661 -1.144004 -0.286133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338197 0.000000 3 C 2.398199 1.512379 0.000000 4 C 1.512378 2.398199 2.588610 0.000000 5 H 1.087227 2.146876 3.436611 2.276198 0.000000 6 H 2.146876 1.087228 2.276198 3.436611 2.560919 7 H 3.337465 2.179644 1.093130 3.681243 4.297653 8 H 2.179644 3.337465 3.681244 1.093130 2.499078 9 C 2.486416 2.874978 2.540356 1.556789 3.329516 10 H 3.440980 3.869140 3.289956 2.183880 4.255451 11 H 2.769449 3.287200 3.286596 2.176178 3.351242 12 C 2.874976 2.486414 1.556790 2.540356 3.882314 13 H 3.287189 2.769439 2.176176 3.286590 4.151120 14 H 3.869141 3.440980 2.183882 3.289961 4.909031 15 C 3.262234 3.262234 3.329925 3.329927 3.794445 16 C 2.489842 2.876713 2.531927 1.547425 3.338289 17 C 2.876713 2.489842 1.547424 2.531927 3.888102 18 H 4.331608 4.331608 4.326307 4.326309 4.779367 19 H 3.439864 3.874328 3.295938 2.171670 4.254444 20 H 3.874328 3.439864 2.171670 3.295938 4.917478 21 H 2.915365 2.915364 3.452080 3.452082 3.211646 22 O 2.980665 3.456323 3.483714 2.492692 3.512974 23 O 3.456324 2.980666 2.492691 3.483716 4.266193 6 7 8 9 10 6 H 0.000000 7 H 2.499077 0.000000 8 H 4.297654 4.773459 0.000000 9 C 3.882317 3.503420 2.200653 0.000000 10 H 4.909030 4.191759 2.531055 1.097233 0.000000 11 H 4.151132 4.180737 2.508542 1.093498 1.758878 12 C 3.329513 2.200653 3.503420 1.556749 2.201135 13 H 3.351231 2.508542 4.180732 2.200842 2.928218 14 H 4.255448 2.531054 4.191764 2.201135 2.338897 15 C 3.794444 3.870220 3.870222 4.518020 4.952512 16 C 3.888102 3.484527 2.176255 2.479479 2.693931 17 C 3.338288 2.176255 3.484527 2.926269 3.299388 18 H 4.779366 4.752139 4.752140 5.520140 5.847600 19 H 4.917478 4.191211 2.496183 2.698585 2.447093 20 H 4.254443 2.496184 4.191211 3.313473 3.397400 21 H 3.211645 3.967093 3.967095 4.731175 5.358697 22 O 4.266191 4.311431 2.768887 3.790842 4.043341 23 O 3.512975 2.768887 4.311433 4.234660 4.658327 11 12 13 14 15 11 H 0.000000 12 C 2.200842 0.000000 13 H 2.343323 1.093498 0.000000 14 H 2.928213 1.097233 1.758879 0.000000 15 C 5.370184 4.518021 5.370180 4.952519 0.000000 16 C 3.439910 2.926272 3.933008 3.299399 2.304354 17 C 3.933009 2.479480 3.439909 2.693939 2.304355 18 H 6.404493 5.520141 6.404490 5.847609 1.095372 19 H 3.684812 3.313476 4.375209 3.397412 3.105363 20 H 4.375207 2.698589 3.684817 2.447104 3.105362 21 H 5.422940 4.731174 5.422932 5.358703 1.098255 22 O 4.633524 4.234660 5.179870 4.658336 1.413981 23 O 5.179875 3.790844 4.633523 4.043349 1.413980 16 17 18 19 20 16 C 0.000000 17 C 1.551463 0.000000 18 H 3.162921 3.162921 0.000000 19 H 1.095987 2.210289 3.744110 0.000000 20 H 2.210289 1.095987 3.744109 2.374655 0.000000 21 H 2.887975 2.887975 1.798937 3.854408 3.854407 22 O 1.427522 2.363806 2.048060 2.040252 3.097718 23 O 2.363807 1.427523 2.048060 3.097719 2.040252 21 22 23 21 H 0.000000 22 O 2.072599 0.000000 23 O 2.072598 2.288008 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 0.629814 0.669097 1.480694 2 6 0 0.629814 -0.669100 1.480693 3 6 0 0.728914 -1.294305 0.107162 4 6 0 0.728916 1.294305 0.107165 5 1 0 0.566311 1.280457 2.377505 6 1 0 0.566310 -1.280462 2.377502 7 1 0 0.709323 -2.386729 0.141188 8 1 0 0.709324 2.386729 0.141191 9 6 0 2.032719 0.778375 -0.569228 10 1 0 2.094472 1.169447 -1.592541 11 1 0 2.897449 1.171663 -0.027652 12 6 0 2.032720 -0.778374 -0.569225 13 1 0 2.897446 -1.171660 -0.027641 14 1 0 2.094482 -1.169450 -1.592536 15 6 0 -2.333595 0.000000 0.292130 16 6 0 -0.438974 0.775733 -0.765555 17 6 0 -0.438973 -0.775730 -0.765557 18 1 0 -3.398635 0.000000 0.036141 19 1 0 -0.345592 1.187330 -1.777017 20 1 0 -0.345593 -1.187325 -1.777019 21 1 0 -2.206046 -0.000002 1.382954 22 8 0 -1.729211 1.144005 -0.278233 23 8 0 -1.729212 -1.144004 -0.278236 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388083 1.1641870 1.0614339 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 675.1298383005 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\product_ENDO_mini_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000103 0.000000 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670397 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154440 0.001033713 -0.000228952 2 6 0.000154056 -0.001033849 -0.000229202 3 6 0.000287897 0.000623791 0.000760351 4 6 0.000287049 -0.000623694 0.000759816 5 1 -0.000026303 -0.000411194 -0.000180588 6 1 -0.000026293 0.000411294 -0.000180587 7 1 -0.000008422 -0.000483531 0.000035069 8 1 -0.000008320 0.000483428 0.000035130 9 6 -0.000018840 -0.000313243 -0.000025279 10 1 0.000016601 -0.000056875 -0.000166870 11 1 0.000456534 -0.000084029 0.000173589 12 6 -0.000018978 0.000313139 -0.000025181 13 1 0.000456561 0.000084068 0.000173423 14 1 0.000016572 0.000056863 -0.000166896 15 6 -0.000250641 0.000000035 -0.000762605 16 6 -0.001295133 0.001196779 0.000415152 17 6 -0.001296129 -0.001196801 0.000415025 18 1 -0.000706369 0.000000015 -0.000118946 19 1 -0.000098297 0.000152150 -0.000572203 20 1 -0.000098156 -0.000152213 -0.000572353 21 1 -0.000109498 0.000000016 0.000755775 22 8 0.001065557 -0.000988636 -0.000146752 23 8 0.001066112 0.000988772 -0.000146916 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296129 RMS 0.000529066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838040 RMS 0.000255102 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=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5804D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01619 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08821 0.09079 0.09865 0.10130 Eigenvalues --- 0.11743 0.12150 0.12375 0.14931 0.16000 Eigenvalues --- 0.16847 0.18518 0.20507 0.23418 0.24224 Eigenvalues --- 0.25541 0.25597 0.27291 0.27651 0.28063 Eigenvalues --- 0.30084 0.32579 0.32903 0.33018 0.33095 Eigenvalues --- 0.33186 0.33201 0.33352 0.33374 0.33839 Eigenvalues --- 0.34080 0.35491 0.35885 0.36219 0.36472 Eigenvalues --- 0.37851 0.39047 0.51522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21945261D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07353 -0.07353 Iteration 1 RMS(Cart)= 0.00575451 RMS(Int)= 0.00002404 Iteration 2 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00032 0.00050 0.00082 2.52964 R2 2.85798 -0.00049 -0.00015 -0.00170 -0.00185 2.85613 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R4 2.85798 -0.00049 -0.00015 -0.00170 -0.00185 2.85613 R5 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R6 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R7 2.94191 0.00045 -0.00002 0.00166 0.00165 2.94355 R8 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R9 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R10 2.94191 0.00045 -0.00002 0.00166 0.00165 2.94355 R11 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R12 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R14 2.94183 -0.00027 0.00037 -0.00132 -0.00095 2.94088 R15 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 R16 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R17 2.06995 0.00071 0.00036 0.00208 0.00243 2.07239 R18 2.07540 0.00074 0.00053 0.00217 0.00270 2.07811 R19 2.67204 -0.00005 -0.00111 -0.00043 -0.00154 2.67050 R20 2.67204 -0.00005 -0.00111 -0.00043 -0.00154 2.67050 R21 2.93184 0.00063 0.00019 0.00271 0.00289 2.93473 R22 2.07111 0.00058 0.00007 0.00160 0.00168 2.07279 R23 2.69763 -0.00072 -0.00116 -0.00204 -0.00320 2.69442 R24 2.07111 0.00058 0.00007 0.00161 0.00168 2.07279 R25 2.69763 -0.00072 -0.00116 -0.00204 -0.00320 2.69442 A1 1.99697 0.00007 0.00013 0.00009 0.00023 1.99720 A2 2.16797 -0.00028 -0.00095 -0.00192 -0.00287 2.16511 A3 2.11824 0.00021 0.00082 0.00182 0.00264 2.12088 A4 1.99697 0.00007 0.00013 0.00009 0.00023 1.99720 A5 2.16798 -0.00028 -0.00095 -0.00192 -0.00287 2.16511 A6 2.11824 0.00021 0.00082 0.00182 0.00264 2.12088 A7 1.96458 0.00001 0.00024 -0.00036 -0.00012 1.96445 A8 1.88858 -0.00017 0.00018 -0.00057 -0.00040 1.88819 A9 1.90098 0.00010 -0.00010 0.00042 0.00033 1.90131 A10 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A11 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A12 1.85041 0.00011 -0.00050 0.00115 0.00065 1.85107 A13 1.96458 0.00001 0.00024 -0.00036 -0.00012 1.96445 A14 1.88859 -0.00017 0.00018 -0.00058 -0.00040 1.88819 A15 1.90097 0.00010 -0.00010 0.00043 0.00033 1.90131 A16 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A17 1.91658 -0.00010 0.00014 -0.00034 -0.00020 1.91638 A18 1.85041 0.00011 -0.00050 0.00115 0.00065 1.85106 A19 1.91158 0.00001 -0.00028 0.00045 0.00016 1.91174 A20 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A21 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A22 1.86419 0.00004 0.00043 0.00050 0.00093 1.86512 A23 1.93523 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A24 1.93870 -0.00022 0.00008 -0.00196 -0.00187 1.93683 A25 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A26 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A27 1.91158 0.00001 -0.00028 0.00045 0.00016 1.91174 A28 1.93870 -0.00022 0.00008 -0.00196 -0.00187 1.93683 A29 1.93523 -0.00003 -0.00008 -0.00095 -0.00104 1.93419 A30 1.86420 0.00004 0.00043 0.00050 0.00093 1.86512 A31 1.92308 -0.00013 -0.00231 -0.00163 -0.00394 1.91914 A32 1.89793 0.00027 0.00065 0.00135 0.00200 1.89993 A33 1.89793 0.00027 0.00065 0.00135 0.00200 1.89993 A34 1.92944 0.00011 0.00039 0.00007 0.00047 1.92991 A35 1.92944 0.00011 0.00039 0.00007 0.00047 1.92991 A36 1.88512 -0.00063 0.00031 -0.00116 -0.00088 1.88424 A37 1.91253 -0.00016 0.00014 -0.00096 -0.00083 1.91170 A38 1.90745 0.00001 -0.00052 0.00030 -0.00023 1.90722 A39 1.98577 0.00044 0.00002 0.00321 0.00323 1.98900 A40 1.95578 0.00007 -0.00054 -0.00084 -0.00138 1.95440 A41 1.83173 -0.00026 -0.00017 -0.00080 -0.00098 1.83075 A42 1.87043 -0.00010 0.00110 -0.00092 0.00018 1.87061 A43 1.91253 -0.00016 0.00014 -0.00097 -0.00083 1.91170 A44 1.90745 0.00001 -0.00052 0.00029 -0.00023 1.90722 A45 1.98577 0.00044 0.00002 0.00321 0.00323 1.98900 A46 1.95578 0.00007 -0.00054 -0.00084 -0.00138 1.95440 A47 1.83173 -0.00026 -0.00017 -0.00080 -0.00098 1.83075 A48 1.87043 -0.00010 0.00110 -0.00092 0.00018 1.87061 A49 1.89158 0.00063 0.00014 0.00441 0.00452 1.89609 A50 1.89158 0.00063 0.00014 0.00441 0.00452 1.89609 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14026 -0.00001 0.00006 0.00136 0.00142 -3.14151 D3 -3.14026 0.00001 -0.00006 -0.00136 -0.00141 3.14151 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12466 0.00003 0.00007 0.00050 0.00056 3.12522 D6 -1.00926 -0.00001 0.00034 -0.00041 -0.00007 -1.00933 D7 0.99482 0.00008 -0.00020 0.00087 0.00067 0.99549 D8 -0.01823 0.00002 0.00012 0.00181 0.00194 -0.01629 D9 2.13104 -0.00002 0.00040 0.00090 0.00130 2.13234 D10 -2.14806 0.00007 -0.00014 0.00218 0.00204 -2.14603 D11 -3.12466 -0.00003 -0.00007 -0.00050 -0.00056 -3.12522 D12 1.00926 0.00001 -0.00034 0.00041 0.00006 1.00933 D13 -0.99482 -0.00008 0.00020 -0.00087 -0.00067 -0.99549 D14 0.01822 -0.00002 -0.00012 -0.00181 -0.00193 0.01629 D15 -2.13104 0.00002 -0.00040 -0.00090 -0.00130 -2.13234 D16 2.14806 -0.00007 0.00014 -0.00218 -0.00204 2.14603 D17 -0.95601 0.00001 0.00034 -0.00028 0.00006 -0.95595 D18 1.16801 -0.00012 0.00035 -0.00141 -0.00106 1.16696 D19 -3.07996 0.00001 0.00057 0.00063 0.00120 -3.07877 D20 -3.12083 0.00008 -0.00007 0.00069 0.00062 -3.12020 D21 -0.99681 -0.00006 -0.00006 -0.00043 -0.00049 -0.99730 D22 1.03840 0.00008 0.00015 0.00161 0.00176 1.04016 D23 1.08104 0.00010 0.00007 0.00052 0.00059 1.08163 D24 -3.07812 -0.00004 0.00007 -0.00060 -0.00053 -3.07865 D25 -1.04291 0.00010 0.00029 0.00144 0.00172 -1.04119 D26 0.94503 -0.00005 -0.00019 0.00025 0.00005 0.94508 D27 3.09434 -0.00007 -0.00113 -0.00123 -0.00236 3.09198 D28 -1.09916 0.00010 -0.00008 -0.00010 -0.00017 -1.09933 D29 3.10368 -0.00004 0.00013 -0.00014 -0.00002 3.10366 D30 -1.03019 -0.00005 -0.00080 -0.00162 -0.00242 -1.03262 D31 1.05949 0.00012 0.00024 -0.00048 -0.00024 1.05925 D32 -1.08367 0.00004 -0.00009 0.00010 0.00001 -1.08366 D33 1.06565 0.00003 -0.00102 -0.00138 -0.00240 1.06325 D34 -3.12786 0.00020 0.00002 -0.00024 -0.00022 -3.12807 D35 3.07995 -0.00001 -0.00057 -0.00063 -0.00119 3.07876 D36 -1.16802 0.00012 -0.00035 0.00141 0.00106 -1.16696 D37 0.95600 -0.00001 -0.00034 0.00029 -0.00006 0.95594 D38 -1.03841 -0.00008 -0.00015 -0.00161 -0.00176 -1.04017 D39 0.99680 0.00006 0.00006 0.00043 0.00049 0.99730 D40 3.12082 -0.00008 0.00007 -0.00069 -0.00062 3.12020 D41 1.04290 -0.00010 -0.00029 -0.00143 -0.00172 1.04118 D42 3.07811 0.00004 -0.00007 0.00061 0.00054 3.07865 D43 -1.08105 -0.00010 -0.00006 -0.00052 -0.00058 -1.08163 D44 -0.94503 0.00005 0.00019 -0.00025 -0.00005 -0.94508 D45 -3.09434 0.00007 0.00113 0.00123 0.00236 -3.09198 D46 1.09916 -0.00010 0.00008 0.00010 0.00017 1.09933 D47 -3.10368 0.00004 -0.00013 0.00014 0.00002 -3.10366 D48 1.03019 0.00005 0.00080 0.00162 0.00242 1.03262 D49 -1.05949 -0.00012 -0.00024 0.00048 0.00024 -1.05925 D50 1.08367 -0.00004 0.00009 -0.00010 -0.00001 1.08366 D51 -1.06565 -0.00003 0.00102 0.00138 0.00240 -1.06325 D52 3.12786 -0.00020 -0.00002 0.00024 0.00021 3.12807 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10349 -0.00009 0.00020 -0.00133 -0.00114 -2.10463 D55 2.10964 0.00002 -0.00034 -0.00008 -0.00042 2.10922 D56 -2.10963 -0.00002 0.00034 0.00007 0.00041 -2.10921 D57 2.07006 -0.00011 0.00054 -0.00126 -0.00072 2.06934 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10351 0.00009 -0.00020 0.00133 0.00113 2.10463 D60 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.07004 0.00011 -0.00054 0.00125 0.00071 -2.06933 D62 -2.45970 0.00016 -0.00083 0.01133 0.01050 -2.44920 D63 1.71014 0.00008 0.00136 0.01243 0.01379 1.72393 D64 -0.40287 0.00028 0.00046 0.01303 0.01348 -0.38939 D65 2.45970 -0.00016 0.00083 -0.01133 -0.01050 2.44920 D66 -1.71014 -0.00008 -0.00136 -0.01243 -0.01379 -1.72393 D67 0.40287 -0.00028 -0.00046 -0.01303 -0.01348 0.38939 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12048 0.00005 0.00093 0.00085 0.00178 -2.11870 D70 2.13871 0.00028 -0.00001 0.00282 0.00282 2.14153 D71 2.12048 -0.00005 -0.00093 -0.00085 -0.00178 2.11870 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02399 0.00023 -0.00093 0.00197 0.00104 -2.02295 D74 -2.13871 -0.00028 0.00001 -0.00282 -0.00282 -2.14153 D75 2.02399 -0.00023 0.00093 -0.00197 -0.00104 2.02296 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.84974 0.00005 -0.00039 -0.00745 -0.00784 -1.85758 D78 0.24081 -0.00007 -0.00033 -0.00736 -0.00770 0.23311 D79 2.32293 -0.00017 -0.00051 -0.00918 -0.00970 2.31323 D80 1.84974 -0.00005 0.00039 0.00744 0.00784 1.85758 D81 -0.24082 0.00007 0.00033 0.00736 0.00770 -0.23312 D82 -2.32293 0.00017 0.00051 0.00917 0.00970 -2.31323 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045373 0.001800 NO RMS Displacement 0.005754 0.001200 NO Predicted change in Energy=-3.092633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628205 0.669313 1.487970 2 6 0 0.628205 -0.669317 1.487967 3 6 0 0.731619 -1.294429 0.115792 4 6 0 0.731618 1.294430 0.115796 5 1 0 0.560463 1.277846 2.385857 6 1 0 0.560462 -1.277853 2.385852 7 1 0 0.712445 -2.387501 0.150202 8 1 0 0.712444 2.387501 0.150211 9 6 0 2.038493 0.778126 -0.556376 10 1 0 2.103447 1.168187 -1.580019 11 1 0 2.902938 1.169678 -0.012109 12 6 0 2.038494 -0.778122 -0.556377 13 1 0 2.902937 -1.169673 -0.012107 14 1 0 2.103453 -1.168182 -1.580020 15 6 0 -2.342682 -0.000002 0.275579 16 6 0 -0.435128 0.776498 -0.761826 17 6 0 -0.435127 -0.776495 -0.761829 18 1 0 -3.404617 -0.000002 0.001796 19 1 0 -0.336619 1.187025 -1.774199 20 1 0 -0.336617 -1.187017 -1.774204 21 1 0 -2.237244 -0.000005 1.370199 22 8 0 -1.727058 1.142979 -0.282667 23 8 0 -1.727057 -1.142979 -0.282673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338630 0.000000 3 C 2.397884 1.511398 0.000000 4 C 1.511398 2.397884 2.588858 0.000000 5 H 1.086785 2.145283 3.434980 2.276564 0.000000 6 H 2.145283 1.086785 2.276564 3.434980 2.555698 7 H 3.337788 2.179190 1.093781 3.682141 4.296046 8 H 2.179189 3.337788 3.682141 1.093781 2.500510 9 C 2.485981 2.874604 2.540711 1.557661 3.330320 10 H 3.440606 3.868501 3.289705 2.184866 4.256877 11 H 2.770381 3.287330 3.286762 2.178658 3.353972 12 C 2.874602 2.485981 1.557661 2.540711 3.881794 13 H 3.287325 2.770377 2.178657 3.286759 4.150634 14 H 3.868502 3.440606 2.184867 3.289708 4.908365 15 C 3.277811 3.277809 3.339520 3.339522 3.809779 16 C 2.490732 2.877955 2.533821 1.549120 3.339230 17 C 2.877956 2.490732 1.549119 2.533821 3.888373 18 H 4.349753 4.349751 4.335549 4.335550 4.799844 19 H 3.441026 3.875387 3.297091 2.173649 4.256650 20 H 3.875387 3.441026 2.173649 3.297091 4.917968 21 H 2.944938 2.944936 3.473215 3.473217 3.239079 22 O 2.984423 3.459310 3.484941 2.495356 3.517380 23 O 3.459312 2.984423 2.495355 3.484943 4.267809 6 7 8 9 10 6 H 0.000000 7 H 2.500510 0.000000 8 H 4.296046 4.775002 0.000000 9 C 3.881795 3.504119 2.201763 0.000000 10 H 4.908365 4.191833 2.532846 1.097366 0.000000 11 H 4.150640 4.180684 2.511514 1.093985 1.759980 12 C 3.330319 2.201763 3.504119 1.556248 2.200041 13 H 3.353968 2.511514 4.180681 2.199412 2.926281 14 H 4.256876 2.532846 4.191836 2.200041 2.336369 15 C 3.809776 3.879390 3.879392 4.526845 4.957415 16 C 3.888372 3.487063 2.178087 2.482139 2.695779 17 C 3.339230 2.178087 3.487063 2.928798 3.300845 18 H 4.799841 4.761552 4.761553 5.526707 5.848553 19 H 4.917968 4.192981 2.499006 2.700269 2.447853 20 H 4.256650 2.499006 4.192981 3.314520 3.396852 21 H 3.239075 3.986126 3.986129 4.753852 5.376807 22 O 4.267806 4.313100 2.772615 3.793074 4.044320 23 O 3.517380 2.772613 4.313102 4.236145 4.658042 11 12 13 14 15 11 H 0.000000 12 C 2.199412 0.000000 13 H 2.339350 1.093985 0.000000 14 H 2.926279 1.097366 1.759980 0.000000 15 C 5.382141 4.526845 5.382138 4.957419 0.000000 16 C 3.443741 2.928799 3.936031 3.300851 2.306062 17 C 3.936032 2.482140 3.443740 2.695782 2.306062 18 H 6.415106 5.526707 6.415104 5.848557 1.096660 19 H 3.687817 3.314523 4.376497 3.396860 3.104015 20 H 4.376495 2.700269 3.687818 2.447857 3.104016 21 H 5.449808 4.753852 5.449804 5.376810 1.099686 22 O 4.637971 4.236146 5.182511 4.658047 1.413166 23 O 5.182512 3.793074 4.637970 4.044323 1.413165 16 17 18 19 20 16 C 0.000000 17 C 1.552993 0.000000 18 H 3.162899 3.162900 0.000000 19 H 1.096876 2.211336 3.738422 0.000000 20 H 2.211337 1.096876 3.738423 2.374043 0.000000 21 H 2.897604 2.897604 1.798690 3.861173 3.861173 22 O 1.425827 2.362850 2.049763 2.039590 3.096271 23 O 2.362850 1.425827 2.049763 3.096270 2.039590 21 22 23 21 H 0.000000 22 O 2.073323 0.000000 23 O 2.073323 2.285958 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 0.636753 0.669316 1.480460 2 6 0 0.636752 -0.669314 1.480461 3 6 0 0.730980 -1.294429 0.107625 4 6 0 0.730981 1.294429 0.107624 5 1 0 0.575022 1.277850 2.378780 6 1 0 0.575019 -1.277848 2.378781 7 1 0 0.712036 -2.387501 0.142166 8 1 0 0.712038 2.387501 0.142164 9 6 0 2.033327 0.778123 -0.573279 10 1 0 2.091429 1.168182 -1.597334 11 1 0 2.901395 1.169675 -0.034810 12 6 0 2.033328 -0.778125 -0.573276 13 1 0 2.901394 -1.169675 -0.034803 14 1 0 2.091433 -1.168187 -1.597330 15 6 0 -2.342182 0.000000 0.287982 16 6 0 -0.441614 0.776497 -0.762168 17 6 0 -0.441614 -0.776497 -0.762168 18 1 0 -3.405926 0.000001 0.021312 19 1 0 -0.349882 1.187021 -1.775179 20 1 0 -0.349881 -1.187021 -1.775179 21 1 0 -2.229421 0.000000 1.381871 22 8 0 -1.730307 1.142979 -0.274375 23 8 0 -1.730308 -1.142979 -0.274376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401161 1.1612063 1.0588870 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8121463427 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\product_ENDO_mini_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000677 0.000000 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) = -500.585701003 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129866 0.000143262 -0.000073732 2 6 -0.000129773 -0.000143357 -0.000073743 3 6 0.000093194 -0.000003036 0.000342046 4 6 0.000093067 0.000003095 0.000342021 5 1 0.000002890 -0.000024543 -0.000076683 6 1 0.000002914 0.000024566 -0.000076686 7 1 0.000005000 -0.000090850 -0.000029069 8 1 0.000005002 0.000090833 -0.000029095 9 6 -0.000249739 -0.000136622 -0.000057005 10 1 0.000037902 0.000047102 -0.000024648 11 1 0.000018116 0.000070612 0.000044058 12 6 -0.000249758 0.000136613 -0.000056878 13 1 0.000018147 -0.000070595 0.000043996 14 1 0.000037846 -0.000047128 -0.000024647 15 6 -0.000243491 0.000000089 0.000266019 16 6 -0.000249438 0.000267007 -0.000241649 17 6 -0.000249734 -0.000267018 -0.000241458 18 1 0.000060446 -0.000000027 -0.000269810 19 1 -0.000014888 0.000034874 -0.000067117 20 1 -0.000014900 -0.000034841 -0.000067166 21 1 0.000109928 -0.000000016 0.000056279 22 8 0.000523510 0.000195238 0.000157540 23 8 0.000523626 -0.000195256 0.000157429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523626 RMS 0.000163806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386881 RMS 0.000088218 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.09D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 8.4853D-01 1.2505D-01 Trust test= 9.90D-01 RLast= 4.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01050 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03037 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04606 0.04832 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06857 Eigenvalues --- 0.07467 0.07565 0.07737 0.07813 0.08226 Eigenvalues --- 0.08376 0.08838 0.09667 0.10131 0.10206 Eigenvalues --- 0.11744 0.12147 0.12400 0.15059 0.16000 Eigenvalues --- 0.16865 0.18519 0.21738 0.23591 0.24232 Eigenvalues --- 0.25348 0.25542 0.27288 0.28065 0.28755 Eigenvalues --- 0.29822 0.32504 0.32903 0.33018 0.33090 Eigenvalues --- 0.33198 0.33201 0.33343 0.33374 0.33758 Eigenvalues --- 0.33925 0.34908 0.35905 0.36219 0.36249 Eigenvalues --- 0.37225 0.39074 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99244483D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98396 0.03543 -0.01939 Iteration 1 RMS(Cart)= 0.00125409 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52964 0.00013 0.00007 0.00019 0.00026 2.52991 R2 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R7 2.94355 -0.00011 -0.00003 -0.00025 -0.00029 2.94327 R8 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92760 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R11 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92760 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R14 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R15 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.07239 0.00001 0.00005 0.00025 0.00030 2.07269 R18 2.07811 0.00007 0.00010 0.00041 0.00051 2.07861 R19 2.67050 0.00021 -0.00027 0.00042 0.00016 2.67065 R20 2.67050 0.00021 -0.00027 0.00042 0.00016 2.67065 R21 2.93473 0.00026 0.00000 0.00178 0.00178 2.93651 R22 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07315 R23 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 R24 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07315 R25 2.69442 -0.00039 -0.00026 -0.00112 -0.00138 2.69304 A1 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A2 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A3 2.12088 -0.00004 0.00017 0.00003 0.00021 2.12108 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A5 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A6 2.12088 -0.00004 0.00017 0.00003 0.00021 2.12108 A7 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A8 1.88819 0.00005 0.00005 0.00070 0.00075 1.88894 A9 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90045 A10 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A11 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A12 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A13 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A14 1.88819 0.00005 0.00005 0.00070 0.00075 1.88894 A15 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90045 A16 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A17 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A18 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A19 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91190 A20 1.90671 -0.00006 -0.00010 -0.00030 -0.00039 1.90632 A21 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A22 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A23 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A24 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A25 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A26 1.90671 -0.00006 -0.00010 -0.00030 -0.00039 1.90632 A27 1.91174 0.00000 -0.00008 0.00023 0.00015 1.91190 A28 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A29 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A30 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A31 1.91914 0.00019 -0.00054 0.00142 0.00087 1.92002 A32 1.89993 -0.00009 0.00014 -0.00087 -0.00073 1.89920 A33 1.89993 -0.00009 0.00014 -0.00087 -0.00073 1.89920 A34 1.92991 -0.00005 0.00010 -0.00013 -0.00003 1.92988 A35 1.92991 -0.00005 0.00010 -0.00013 -0.00003 1.92988 A36 1.88424 0.00010 0.00010 0.00053 0.00062 1.88486 A37 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A38 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90801 A39 1.98900 -0.00024 -0.00005 -0.00203 -0.00208 1.98692 A40 1.95440 -0.00002 -0.00012 0.00062 0.00050 1.95490 A41 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83077 A42 1.87061 0.00007 0.00029 0.00064 0.00093 1.87154 A43 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A44 1.90722 0.00009 -0.00013 0.00092 0.00079 1.90801 A45 1.98900 -0.00024 -0.00005 -0.00203 -0.00208 1.98692 A46 1.95440 -0.00002 -0.00012 0.00062 0.00049 1.95490 A47 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83077 A48 1.87061 0.00007 0.00029 0.00064 0.00093 1.87154 A49 1.89609 -0.00012 -0.00004 0.00092 0.00088 1.89698 A50 1.89609 -0.00012 -0.00004 0.00092 0.00088 1.89698 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14151 -0.00004 -0.00001 -0.00002 -0.00003 -3.14154 D3 3.14151 0.00004 0.00001 0.00002 0.00003 3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D6 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00831 D7 0.99549 0.00003 -0.00006 0.00080 0.00073 0.99622 D8 -0.01629 -0.00002 0.00000 0.00025 0.00025 -0.01604 D9 2.13234 0.00006 0.00008 0.00091 0.00099 2.13333 D10 -2.14603 0.00000 -0.00007 0.00078 0.00070 -2.14532 D11 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D12 1.00933 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D13 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D14 0.01629 0.00002 0.00000 -0.00025 -0.00025 0.01604 D15 -2.13234 -0.00006 -0.00008 -0.00091 -0.00099 -2.13333 D16 2.14603 0.00000 0.00007 -0.00078 -0.00070 2.14532 D17 -0.95595 0.00009 0.00009 0.00084 0.00093 -0.95501 D18 1.16696 0.00008 0.00011 0.00066 0.00077 1.16773 D19 -3.07877 0.00003 0.00013 0.00031 0.00044 -3.07833 D20 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12020 D21 -0.99730 0.00000 -0.00001 -0.00015 -0.00016 -0.99746 D22 1.04016 -0.00004 0.00001 -0.00051 -0.00049 1.03967 D23 1.08163 0.00002 0.00001 0.00020 0.00021 1.08184 D24 -3.07865 0.00000 0.00003 0.00002 0.00004 -3.07861 D25 -1.04119 -0.00004 0.00005 -0.00034 -0.00029 -1.04148 D26 0.94508 0.00001 -0.00005 0.00048 0.00043 0.94550 D27 3.09198 0.00004 -0.00026 0.00169 0.00143 3.09342 D28 -1.09933 0.00005 -0.00002 0.00183 0.00181 -1.09752 D29 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D30 -1.03262 0.00003 -0.00017 0.00142 0.00125 -1.03137 D31 1.05925 0.00004 0.00007 0.00156 0.00163 1.06088 D32 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D33 1.06325 0.00004 -0.00023 0.00131 0.00108 1.06433 D34 -3.12807 0.00005 0.00001 0.00145 0.00146 -3.12661 D35 3.07876 -0.00003 -0.00013 -0.00030 -0.00043 3.07833 D36 -1.16696 -0.00008 -0.00011 -0.00066 -0.00077 -1.16773 D37 0.95594 -0.00009 -0.00009 -0.00084 -0.00093 0.95501 D38 -1.04017 0.00004 -0.00001 0.00051 0.00050 -1.03967 D39 0.99730 0.00000 0.00001 0.00015 0.00016 0.99746 D40 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12020 D41 1.04118 0.00004 -0.00005 0.00034 0.00029 1.04148 D42 3.07865 0.00000 -0.00003 -0.00001 -0.00004 3.07861 D43 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D44 -0.94508 -0.00001 0.00005 -0.00048 -0.00042 -0.94550 D45 -3.09198 -0.00004 0.00026 -0.00169 -0.00143 -3.09342 D46 1.09933 -0.00005 0.00002 -0.00183 -0.00181 1.09752 D47 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D48 1.03262 -0.00003 0.00017 -0.00142 -0.00125 1.03136 D49 -1.05925 -0.00004 -0.00007 -0.00156 -0.00163 -1.06088 D50 1.08366 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D51 -1.06325 -0.00004 0.00023 -0.00131 -0.00108 -1.06433 D52 3.12807 -0.00005 -0.00001 -0.00145 -0.00146 3.12661 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D55 2.10922 0.00004 -0.00008 0.00056 0.00047 2.10969 D56 -2.10921 -0.00004 0.00008 -0.00056 -0.00048 -2.10969 D57 2.06934 0.00001 0.00015 -0.00026 -0.00011 2.06923 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10463 -0.00005 -0.00007 -0.00030 -0.00037 2.10426 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06933 -0.00001 -0.00015 0.00026 0.00010 -2.06923 D62 -2.44920 0.00016 -0.00039 0.00673 0.00634 -2.44286 D63 1.72393 0.00001 0.00014 0.00561 0.00575 1.72967 D64 -0.38939 0.00005 -0.00010 0.00551 0.00542 -0.38398 D65 2.44920 -0.00016 0.00039 -0.00673 -0.00634 2.44286 D66 -1.72393 -0.00001 -0.00014 -0.00561 -0.00575 -1.72967 D67 0.38939 -0.00005 0.00010 -0.00551 -0.00542 0.38398 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11870 -0.00010 0.00022 -0.00141 -0.00120 -2.11990 D70 2.14153 -0.00023 -0.00005 -0.00251 -0.00256 2.13897 D71 2.11870 0.00010 -0.00022 0.00141 0.00120 2.11990 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02295 -0.00013 -0.00026 -0.00110 -0.00136 -2.02431 D74 -2.14153 0.00023 0.00005 0.00251 0.00256 -2.13897 D75 2.02296 0.00013 0.00026 0.00110 0.00136 2.02432 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85758 0.00004 0.00002 -0.00189 -0.00187 -1.85944 D78 0.23311 -0.00004 0.00004 -0.00327 -0.00323 0.22988 D79 2.31323 0.00002 0.00002 -0.00223 -0.00221 2.31102 D80 1.85758 -0.00004 -0.00002 0.00189 0.00187 1.85944 D81 -0.23312 0.00004 -0.00004 0.00327 0.00323 -0.22988 D82 -2.31323 -0.00002 -0.00002 0.00223 0.00221 -2.31102 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005776 0.001800 NO RMS Displacement 0.001254 0.001200 NO Predicted change in Energy=-5.010211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627282 0.669383 1.487302 2 6 0 0.627283 -0.669387 1.487299 3 6 0 0.732055 -1.294666 0.115682 4 6 0 0.732054 1.294667 0.115686 5 1 0 0.558641 1.277449 2.385270 6 1 0 0.558642 -1.277456 2.385266 7 1 0 0.713136 -2.387918 0.149980 8 1 0 0.713134 2.387919 0.149988 9 6 0 2.038495 0.778066 -0.556751 10 1 0 2.103633 1.168359 -1.580364 11 1 0 2.903017 1.169609 -0.012344 12 6 0 2.038496 -0.778062 -0.556753 13 1 0 2.903018 -1.169605 -0.012346 14 1 0 2.103636 -1.168352 -1.580367 15 6 0 -2.341847 -0.000002 0.276695 16 6 0 -0.434916 0.776969 -0.761957 17 6 0 -0.434915 -0.776966 -0.761960 18 1 0 -3.402862 -0.000002 -0.001260 19 1 0 -0.337705 1.188070 -1.774429 20 1 0 -0.337703 -1.188063 -1.774433 21 1 0 -2.239691 -0.000004 1.371894 22 8 0 -1.724906 1.143303 -0.279641 23 8 0 -1.724905 -1.143303 -0.279645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338770 0.000000 3 C 2.397876 1.511055 0.000000 4 C 1.511055 2.397876 2.589333 0.000000 5 H 1.086647 2.145048 3.434659 2.276265 0.000000 6 H 2.145048 1.086647 2.276265 3.434658 2.554904 7 H 3.338097 2.179253 1.093953 3.682793 4.295963 8 H 2.179253 3.338096 3.682793 1.093953 2.500699 9 C 2.486260 2.874854 2.540702 1.557510 3.330892 10 H 3.440808 3.868783 3.290029 2.184895 4.257364 11 H 2.770945 3.287827 3.286658 2.178328 3.355038 12 C 2.874853 2.486259 1.557510 2.540703 3.882086 13 H 3.287825 2.770943 2.178328 3.286657 4.151233 14 H 3.868783 3.440808 2.184896 3.290030 4.908689 15 C 3.275572 3.275572 3.339305 3.339305 3.806678 16 C 2.489780 2.877389 2.534511 1.549222 3.338064 17 C 2.877389 2.489780 1.549222 2.534510 3.887522 18 H 4.348098 4.348098 4.334441 4.334441 4.798012 19 H 3.440802 3.875592 3.298618 2.174461 4.256115 20 H 3.875592 3.440802 2.174461 3.298618 4.917856 21 H 2.946342 2.946342 3.476420 3.476421 3.238747 22 O 2.979845 3.455533 3.483767 2.493160 3.512027 23 O 3.455534 2.979845 2.493160 3.483767 4.263379 6 7 8 9 10 6 H 0.000000 7 H 2.500699 0.000000 8 H 4.295963 4.775836 0.000000 9 C 3.882087 3.504211 2.201747 0.000000 10 H 4.908689 4.192216 2.532771 1.097431 0.000000 11 H 4.151235 4.180661 2.511219 1.094113 1.760029 12 C 3.330891 2.201747 3.504212 1.556127 2.200131 13 H 3.355037 2.511219 4.180660 2.199363 2.926392 14 H 4.257364 2.532771 4.192217 2.200131 2.336711 15 C 3.806678 3.879577 3.879578 4.526303 4.957422 16 C 3.887522 3.488003 2.178261 2.481909 2.695776 17 C 3.338065 2.178261 3.488003 2.928821 3.301258 18 H 4.798011 4.760931 4.760931 5.524702 5.846377 19 H 4.917856 4.194676 2.499456 2.701327 2.449118 20 H 4.256115 2.499456 4.194675 3.315830 3.398604 21 H 3.238746 3.989285 3.989286 4.756884 5.380090 22 O 4.263378 4.312556 2.770865 3.791224 4.043541 23 O 3.512027 2.770864 4.312557 4.234575 4.657613 11 12 13 14 15 11 H 0.000000 12 C 2.199363 0.000000 13 H 2.339213 1.094113 0.000000 14 H 2.926391 1.097431 1.760029 0.000000 15 C 5.381462 4.526303 5.381461 4.957423 0.000000 16 C 3.443528 2.928822 3.936099 3.301260 2.306267 17 C 3.936099 2.481910 3.443528 2.695778 2.306267 18 H 6.413441 5.524702 6.413441 5.846379 1.096819 19 H 3.688843 3.315831 4.377882 3.398607 3.104063 20 H 4.377881 2.701327 3.688843 2.449120 3.104063 21 H 5.452665 4.756884 5.452664 5.380091 1.099953 22 O 4.635711 4.234576 5.180605 4.657615 1.413248 23 O 5.180606 3.791224 4.635711 4.043542 1.413248 16 17 18 19 20 16 C 0.000000 17 C 1.553935 0.000000 18 H 3.160862 3.160862 0.000000 19 H 1.097066 2.212670 3.735081 0.000000 20 H 2.212670 1.097065 3.735081 2.376133 0.000000 21 H 2.900728 2.900727 1.799589 3.863731 3.863731 22 O 1.425098 2.363079 2.049433 2.039785 3.097419 23 O 2.363079 1.425098 2.049433 3.097419 2.039785 21 22 23 21 H 0.000000 22 O 2.073577 0.000000 23 O 2.073577 2.286606 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 0.633712 0.669385 1.480113 2 6 0 0.633712 -0.669385 1.480113 3 6 0 0.730902 -1.294667 0.107938 4 6 0 0.730902 1.294667 0.107938 5 1 0 0.570036 1.277453 2.378446 6 1 0 0.570035 -1.277452 2.378446 7 1 0 0.712172 -2.387918 0.142343 8 1 0 0.712173 2.387918 0.142342 9 6 0 2.033607 0.778063 -0.571708 10 1 0 2.093087 1.168355 -1.595666 11 1 0 2.901125 1.169607 -0.032088 12 6 0 2.033607 -0.778064 -0.571707 13 1 0 2.901124 -1.169606 -0.032085 14 1 0 2.093089 -1.168357 -1.595664 15 6 0 -2.342063 0.000000 0.285936 16 6 0 -0.440901 0.776968 -0.763241 17 6 0 -0.440901 -0.776968 -0.763241 18 1 0 -3.404598 0.000000 0.013849 19 1 0 -0.349286 1.188066 -1.776235 20 1 0 -0.349286 -1.188067 -1.776235 21 1 0 -2.233855 0.000000 1.380554 22 8 0 -1.728205 1.143303 -0.273803 23 8 0 -1.728205 -1.143303 -0.273804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400966 1.1622045 1.0594403 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 674.9023902534 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\product_ENDO_mini_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000432 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707271 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023773 -0.000095614 0.000004500 2 6 -0.000023811 0.000095599 0.000004516 3 6 0.000077199 -0.000026183 -0.000000271 4 6 0.000077208 0.000026196 -0.000000223 5 1 -0.000011937 0.000044533 -0.000011939 6 1 -0.000011935 -0.000044530 -0.000011938 7 1 -0.000004468 0.000022304 -0.000017053 8 1 -0.000004479 -0.000022300 -0.000017067 9 6 -0.000059432 -0.000034084 0.000039996 10 1 0.000010041 0.000025547 0.000014101 11 1 -0.000006612 0.000023188 -0.000016278 12 6 -0.000059423 0.000034093 0.000040034 13 1 -0.000006596 -0.000023187 -0.000016297 14 1 0.000010020 -0.000025556 0.000014095 15 6 -0.000415295 0.000000065 0.000184662 16 6 0.000023356 -0.000051580 -0.000167426 17 6 0.000023337 0.000051542 -0.000167350 18 1 0.000081621 -0.000000007 -0.000078177 19 1 -0.000002010 -0.000042499 0.000021963 20 1 -0.000002011 0.000042514 0.000021953 21 1 0.000073362 -0.000000006 -0.000134531 22 8 0.000127793 0.000130031 0.000146384 23 8 0.000127845 -0.000130065 0.000146345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415295 RMS 0.000082908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132841 RMS 0.000032418 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= -6.27D-06 DEPred=-5.01D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4429D-02 Trust test= 1.25D+00 RLast= 1.81D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00726 0.01163 0.01620 Eigenvalues --- 0.01838 0.01963 0.02958 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05470 0.06535 0.06677 Eigenvalues --- 0.07455 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08479 0.08780 0.09215 0.10140 0.10351 Eigenvalues --- 0.11746 0.12151 0.12551 0.15288 0.16000 Eigenvalues --- 0.16852 0.18523 0.21829 0.23910 0.24230 Eigenvalues --- 0.25542 0.25941 0.27251 0.28066 0.28832 Eigenvalues --- 0.29990 0.32703 0.32903 0.33018 0.33086 Eigenvalues --- 0.33201 0.33203 0.33357 0.33374 0.33868 Eigenvalues --- 0.34496 0.35555 0.35917 0.36219 0.37130 Eigenvalues --- 0.39085 0.39428 0.52163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.35234461D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39387 -0.35385 -0.06326 0.02324 Iteration 1 RMS(Cart)= 0.00120675 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R7 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R8 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00036 2.94291 R11 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R12 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R13 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R17 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R18 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R19 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R20 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R21 2.93651 -0.00006 0.00076 -0.00056 0.00020 2.93672 R22 2.07315 -0.00004 0.00018 -0.00016 0.00003 2.07318 R23 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 R24 2.07315 -0.00004 0.00018 -0.00016 0.00003 2.07318 R25 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A3 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A4 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A5 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A6 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A7 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A8 1.88894 0.00001 0.00022 0.00015 0.00037 1.88932 A9 1.90045 -0.00003 -0.00029 -0.00031 -0.00061 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A12 1.85086 0.00002 0.00010 0.00016 0.00027 1.85113 A13 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A14 1.88894 0.00001 0.00022 0.00015 0.00037 1.88932 A15 1.90045 -0.00003 -0.00029 -0.00031 -0.00061 1.89985 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A18 1.85086 0.00002 0.00010 0.00016 0.00027 1.85113 A19 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A20 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A21 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A23 1.93440 0.00001 0.00006 0.00017 0.00024 1.93463 A24 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A25 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A27 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A28 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A29 1.93440 0.00001 0.00006 0.00017 0.00024 1.93463 A30 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A31 1.92002 0.00009 0.00092 0.00018 0.00109 1.92111 A32 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A33 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A34 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A35 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A36 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98692 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A41 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87154 0.00003 0.00003 0.00059 0.00061 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A45 1.98692 -0.00007 -0.00069 -0.00047 -0.00117 1.98575 A46 1.95490 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A47 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87154 0.00003 0.00003 0.00059 0.00061 1.87215 A49 1.89698 0.00001 0.00049 0.00059 0.00107 1.89804 A50 1.89698 0.00001 0.00049 0.00059 0.00107 1.89804 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D3 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D6 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D7 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D8 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D9 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D10 -2.14532 0.00002 0.00040 0.00074 0.00115 -2.14417 D11 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D12 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D13 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D14 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D15 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D16 2.14532 -0.00002 -0.00040 -0.00074 -0.00115 2.14417 D17 -0.95501 0.00001 0.00026 0.00003 0.00029 -0.95472 D18 1.16773 0.00002 0.00015 0.00032 0.00047 1.16820 D19 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D20 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D21 -0.99746 0.00001 -0.00006 0.00006 -0.00001 -0.99747 D22 1.03967 -0.00002 -0.00017 -0.00028 -0.00045 1.03922 D23 1.08184 -0.00001 0.00008 -0.00017 -0.00009 1.08175 D24 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D25 -1.04148 -0.00002 -0.00014 -0.00022 -0.00035 -1.04183 D26 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D27 3.09342 0.00001 0.00083 -0.00018 0.00064 3.09406 D28 -1.09752 0.00002 0.00073 0.00028 0.00101 -1.09651 D29 3.10390 0.00001 0.00005 0.00012 0.00017 3.10408 D30 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D31 1.06088 0.00000 0.00056 0.00017 0.00072 1.06160 D32 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D33 1.06433 0.00000 0.00065 -0.00029 0.00036 1.06469 D34 -3.12661 0.00001 0.00056 0.00017 0.00073 -3.12588 D35 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D36 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D37 0.95501 -0.00001 -0.00026 -0.00003 -0.00029 0.95472 D38 -1.03967 0.00002 0.00017 0.00028 0.00045 -1.03922 D39 0.99746 -0.00001 0.00006 -0.00006 0.00001 0.99747 D40 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D41 1.04148 0.00002 0.00014 0.00022 0.00036 1.04183 D42 3.07861 0.00000 0.00003 -0.00011 -0.00009 3.07852 D43 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D44 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D45 -3.09342 -0.00001 -0.00083 0.00018 -0.00064 -3.09406 D46 1.09752 -0.00002 -0.00073 -0.00028 -0.00101 1.09651 D47 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D48 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03101 D49 -1.06088 0.00000 -0.00056 -0.00016 -0.00072 -1.06160 D50 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D51 -1.06433 0.00000 -0.00065 0.00029 -0.00036 -1.06469 D52 3.12661 -0.00001 -0.00056 -0.00017 -0.00073 3.12588 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D55 2.10969 0.00000 0.00028 -0.00021 0.00006 2.10976 D56 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D57 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06914 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10426 0.00000 -0.00004 0.00007 0.00003 2.10429 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06923 0.00000 0.00024 -0.00014 0.00009 -2.06914 D62 -2.44286 0.00007 0.00318 0.00273 0.00591 -2.43695 D63 1.72967 -0.00003 0.00239 0.00257 0.00496 1.73463 D64 -0.38398 0.00007 0.00253 0.00362 0.00615 -0.37783 D65 2.44286 -0.00007 -0.00318 -0.00273 -0.00591 2.43695 D66 -1.72967 0.00003 -0.00239 -0.00258 -0.00496 -1.73463 D67 0.38398 -0.00007 -0.00253 -0.00362 -0.00615 0.37783 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12042 D70 2.13897 -0.00006 -0.00089 -0.00043 -0.00132 2.13765 D71 2.11990 0.00002 0.00069 -0.00017 0.00052 2.12042 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02431 -0.00004 -0.00020 -0.00060 -0.00080 -2.02511 D74 -2.13897 0.00006 0.00089 0.00043 0.00132 -2.13765 D75 2.02432 0.00004 0.00020 0.00060 0.00080 2.02511 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.85944 -0.00002 -0.00093 -0.00203 -0.00296 -1.86240 D78 0.22988 -0.00003 -0.00148 -0.00210 -0.00358 0.22630 D79 2.31102 -0.00003 -0.00110 -0.00218 -0.00328 2.30774 D80 1.85944 0.00002 0.00093 0.00203 0.00296 1.86240 D81 -0.22988 0.00003 0.00148 0.00210 0.00358 -0.22630 D82 -2.31102 0.00003 0.00110 0.00218 0.00328 -2.30774 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008223 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-1.501631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627624 0.669397 1.487099 2 6 0 0.627625 -0.669401 1.487097 3 6 0 0.732778 -1.294643 0.115607 4 6 0 0.732776 1.294643 0.115611 5 1 0 0.558195 1.277598 2.384885 6 1 0 0.558197 -1.277605 2.384881 7 1 0 0.713877 -2.387934 0.149697 8 1 0 0.713874 2.387934 0.149704 9 6 0 2.038862 0.778015 -0.557060 10 1 0 2.103803 1.168556 -1.580609 11 1 0 2.903519 1.169733 -0.012910 12 6 0 2.038862 -0.778010 -0.557063 13 1 0 2.903520 -1.169729 -0.012915 14 1 0 2.103804 -1.168548 -1.580613 15 6 0 -2.342992 -0.000002 0.276954 16 6 0 -0.434800 0.777023 -0.761454 17 6 0 -0.434799 -0.777020 -0.761456 18 1 0 -3.402868 -0.000002 -0.005251 19 1 0 -0.338688 1.188055 -1.774075 20 1 0 -0.338687 -1.188049 -1.774079 21 1 0 -2.244043 -0.000003 1.372319 22 8 0 -1.723684 1.143571 -0.276776 23 8 0 -1.723683 -1.143572 -0.276780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338798 0.000000 3 C 2.397812 1.510950 0.000000 4 C 1.510950 2.397812 2.589286 0.000000 5 H 1.086623 2.145145 3.434607 2.276044 0.000000 6 H 2.145145 1.086623 2.276044 3.434607 2.555203 7 H 3.338167 2.179320 1.093986 3.682783 4.296095 8 H 2.179320 3.338167 3.682783 1.093986 2.500623 9 C 2.486358 2.874923 2.540521 1.557322 3.331216 10 H 3.440799 3.868851 3.290016 2.184668 4.257457 11 H 2.771292 3.288180 3.286606 2.178129 3.355831 12 C 2.874923 2.486358 1.557322 2.540521 3.882391 13 H 3.288180 2.771293 2.178129 3.286606 4.152036 14 H 3.868851 3.440799 2.184668 3.290016 4.908942 15 C 3.276752 3.276752 3.341031 3.341031 3.806905 16 C 2.489241 2.876955 2.534614 1.549325 3.337074 17 C 2.876955 2.489241 1.549325 2.534614 3.886767 18 H 4.349721 4.349721 4.335236 4.335236 4.799483 19 H 3.440643 3.875454 3.298897 2.174928 4.255510 20 H 3.875454 3.440643 2.174928 3.298897 4.917397 21 H 2.950889 2.950888 3.480930 3.480930 3.241928 22 O 2.977372 3.453515 3.483253 2.492185 3.508472 23 O 3.453516 2.977373 2.492185 3.483253 4.260692 6 7 8 9 10 6 H 0.000000 7 H 2.500623 0.000000 8 H 4.296095 4.775868 0.000000 9 C 3.882391 3.504043 2.201579 0.000000 10 H 4.908942 4.192192 2.532345 1.097448 0.000000 11 H 4.152036 4.180665 2.510977 1.094155 1.759894 12 C 3.331216 2.201579 3.504043 1.556025 2.200224 13 H 3.355831 2.510977 4.180666 2.199417 2.926566 14 H 4.257457 2.532345 4.192192 2.200224 2.337104 15 C 3.806905 3.881090 3.881090 4.527861 4.958836 16 C 3.886767 3.488065 2.178233 2.482091 2.696075 17 C 3.337074 2.178233 3.488065 2.928977 3.301633 18 H 4.799483 4.761703 4.761703 5.524693 5.845572 19 H 4.917397 4.194816 2.499705 2.702222 2.450219 20 H 4.255510 2.499705 4.194816 3.316516 3.399526 21 H 3.241928 3.993282 3.993282 4.761416 5.384151 22 O 4.260691 4.312204 2.769840 3.790638 4.043546 23 O 3.508472 2.769840 4.312204 4.234122 4.657849 11 12 13 14 15 11 H 0.000000 12 C 2.199417 0.000000 13 H 2.339462 1.094155 0.000000 14 H 2.926566 1.097448 1.759894 0.000000 15 C 5.383138 4.527861 5.383138 4.958835 0.000000 16 C 3.443677 2.928977 3.936310 3.301633 2.307218 17 C 3.936310 2.482091 3.443677 2.696075 2.307217 18 H 6.413958 5.524693 6.413958 5.845572 1.096804 19 H 3.689708 3.316516 4.378670 3.399526 3.104099 20 H 4.378670 2.702221 3.689708 2.450219 3.104099 21 H 5.457521 4.761416 5.457521 5.384150 1.099825 22 O 4.634794 4.234122 5.179961 4.657849 1.413477 23 O 5.179961 3.790638 4.634794 4.043546 1.413477 16 17 18 19 20 16 C 0.000000 17 C 1.554043 0.000000 18 H 3.159912 3.159911 0.000000 19 H 1.097081 2.212725 3.732213 0.000000 20 H 2.212725 1.097081 3.732213 2.376104 0.000000 21 H 2.903466 2.903466 1.800160 3.865443 3.865443 22 O 1.424954 2.363221 2.049670 2.040122 3.097836 23 O 2.363221 1.424954 2.049670 3.097836 2.040122 21 22 23 21 H 0.000000 22 O 2.073174 0.000000 23 O 2.073174 2.287143 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 0.632568 0.669399 1.479910 2 6 0 0.632568 -0.669399 1.479910 3 6 0 0.731210 -1.294643 0.107938 4 6 0 0.731210 1.294643 0.107937 5 1 0 0.567401 1.277602 2.378014 6 1 0 0.567401 -1.277601 2.378015 7 1 0 0.712470 -2.387934 0.142118 8 1 0 0.712470 2.387934 0.142118 9 6 0 2.034087 0.778012 -0.570925 10 1 0 2.094171 1.168552 -1.594771 11 1 0 2.901318 1.169731 -0.030885 12 6 0 2.034087 -0.778013 -0.570924 13 1 0 2.901318 -1.169731 -0.030885 14 1 0 2.094171 -1.168552 -1.594771 15 6 0 -2.343758 0.000000 0.283878 16 6 0 -0.440516 0.777021 -0.763575 17 6 0 -0.440516 -0.777021 -0.763575 18 1 0 -3.404963 0.000000 0.006707 19 1 0 -0.349212 1.188052 -1.776642 20 1 0 -0.349211 -1.188052 -1.776642 21 1 0 -2.239612 0.000000 1.378761 22 8 0 -1.727085 1.143572 -0.272786 23 8 0 -1.727085 -1.143572 -0.272786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404758 1.1623284 1.0593473 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 674.9089040917 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\product_ENDO_mini_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000233 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014426 -0.000121678 0.000036545 2 6 -0.000014410 0.000121698 0.000036566 3 6 0.000011092 -0.000040696 -0.000100889 4 6 0.000011158 0.000040687 -0.000100854 5 1 -0.000004173 0.000033595 0.000013917 6 1 -0.000004176 -0.000033600 0.000013917 7 1 -0.000003024 0.000043008 0.000003951 8 1 -0.000003035 -0.000043001 0.000003951 9 6 0.000019192 0.000026203 0.000027798 10 1 0.000003052 -0.000002620 0.000007483 11 1 -0.000014496 -0.000007306 -0.000018965 12 6 0.000019199 -0.000026196 0.000027784 13 1 -0.000014501 0.000007303 -0.000018956 14 1 0.000003054 0.000002619 0.000007480 15 6 0.000025210 0.000000019 -0.000003821 16 6 0.000044702 -0.000165968 -0.000032973 17 6 0.000044771 0.000165962 -0.000032984 18 1 0.000044268 0.000000001 -0.000007829 19 1 0.000001639 -0.000024910 0.000025735 20 1 0.000001633 0.000024912 0.000025740 21 1 -0.000027039 -0.000000001 -0.000055920 22 8 -0.000064839 0.000091514 0.000071157 23 8 -0.000064850 -0.000091544 0.000071167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165968 RMS 0.000050180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110615 RMS 0.000021171 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1114D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05511 0.06535 0.06882 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08443 0.08792 0.09274 0.10145 0.10581 Eigenvalues --- 0.11747 0.12150 0.12699 0.15064 0.16000 Eigenvalues --- 0.16846 0.18526 0.21792 0.24104 0.24229 Eigenvalues --- 0.25542 0.25929 0.27391 0.28066 0.28672 Eigenvalues --- 0.30306 0.32834 0.32903 0.33018 0.33156 Eigenvalues --- 0.33201 0.33215 0.33374 0.33381 0.33896 Eigenvalues --- 0.34230 0.35739 0.35929 0.36219 0.37030 Eigenvalues --- 0.39097 0.39565 0.52356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55299755D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35109 -0.40418 0.04050 0.01261 -0.00002 Iteration 1 RMS(Cart)= 0.00072243 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R2 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -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 -0.00001 2.92779 R12 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R18 2.07837 -0.00006 -0.00015 -0.00001 -0.00015 2.07821 R19 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R21 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A8 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A9 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 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 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A14 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 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 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A20 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A24 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90623 0.00001 -0.00003 0.00012 0.00008 1.90632 A27 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A29 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A32 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A33 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A34 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A35 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A40 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A42 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A46 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A47 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A48 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A49 1.89804 -0.00004 0.00027 -0.00014 0.00013 1.89818 A50 1.89804 -0.00004 0.00027 -0.00014 0.00013 1.89818 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14072 D3 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D6 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D7 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D8 -0.01544 0.00000 0.00017 -0.00003 0.00015 -0.01529 D9 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D10 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14370 D11 -3.12551 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 0.00003 -0.00015 0.01529 D15 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D16 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D17 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D18 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D19 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D20 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D21 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D22 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D23 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D24 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D25 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D26 0.94596 0.00002 0.00014 0.00016 0.00029 0.94626 D27 3.09406 0.00001 0.00018 0.00006 0.00024 3.09430 D28 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D29 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D30 -1.03101 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D31 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D32 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D33 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D34 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D35 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D36 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D37 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D38 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D39 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D40 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D41 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D42 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D43 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D44 -0.94596 -0.00002 -0.00014 -0.00016 -0.00029 -0.94626 D45 -3.09406 -0.00001 -0.00018 -0.00006 -0.00024 -3.09430 D46 1.09651 0.00000 -0.00026 0.00005 -0.00021 1.09630 D47 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D48 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03108 D49 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D50 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D51 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D52 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10429 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D55 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D56 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D57 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D62 -2.43695 0.00001 0.00161 0.00147 0.00307 -2.43388 D63 1.73463 0.00003 0.00126 0.00186 0.00312 1.73776 D64 -0.37783 0.00001 0.00170 0.00127 0.00297 -0.37486 D65 2.43695 -0.00001 -0.00161 -0.00147 -0.00307 2.43388 D66 -1.73463 -0.00003 -0.00126 -0.00186 -0.00312 -1.73776 D67 0.37783 -0.00001 -0.00170 -0.00127 -0.00297 0.37486 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D70 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13730 D71 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D74 -2.13765 0.00001 0.00036 -0.00002 0.00034 -2.13730 D75 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86240 -0.00002 -0.00084 -0.00091 -0.00175 -1.86415 D78 0.22630 -0.00001 -0.00099 -0.00080 -0.00179 0.22451 D79 2.30774 -0.00001 -0.00091 -0.00081 -0.00172 2.30602 D80 1.86240 0.00002 0.00084 0.00091 0.00175 1.86415 D81 -0.22630 0.00001 0.00099 0.00080 0.00179 -0.22451 D82 -2.30774 0.00001 0.00091 0.00081 0.00172 -2.30602 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005569 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-3.123435D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627935 0.669373 1.487143 2 6 0 0.627936 -0.669376 1.487141 3 6 0 0.733134 -1.294555 0.115547 4 6 0 0.733133 1.294556 0.115551 5 1 0 0.558294 1.277761 2.384819 6 1 0 0.558296 -1.277767 2.384815 7 1 0 0.714171 -2.387803 0.149607 8 1 0 0.714169 2.387804 0.149615 9 6 0 2.039104 0.777992 -0.557270 10 1 0 2.103907 1.168533 -1.580829 11 1 0 2.903861 1.169739 -0.013335 12 6 0 2.039105 -0.777987 -0.557273 13 1 0 2.903863 -1.169735 -0.013340 14 1 0 2.103908 -1.168525 -1.580833 15 6 0 -2.343529 -0.000002 0.276898 16 6 0 -0.434808 0.776904 -0.760999 17 6 0 -0.434807 -0.776902 -0.761001 18 1 0 -3.402706 -0.000002 -0.007747 19 1 0 -0.339215 1.187808 -1.773694 20 1 0 -0.339214 -1.187802 -1.773698 21 1 0 -2.246990 -0.000003 1.372396 22 8 0 -1.723238 1.143825 -0.275350 23 8 0 -1.723236 -1.143826 -0.275353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397781 2.589110 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555528 7 H 3.338078 2.179317 1.093943 3.682565 4.296141 8 H 2.179317 3.338078 3.682565 1.093943 2.500526 9 C 2.486528 2.875045 2.540411 1.557269 3.331434 10 H 3.440946 3.868959 3.289911 2.184630 4.257607 11 H 2.771578 3.288405 3.286549 2.178130 3.356263 12 C 2.875046 2.486528 1.557269 2.540411 3.882628 13 H 3.288406 2.771578 2.178131 3.286550 4.152481 14 H 3.868959 3.440946 2.184630 3.289910 4.909138 15 C 3.277553 3.277553 3.341820 3.341820 3.807438 16 C 2.489001 2.876679 2.534436 1.549318 3.336657 17 C 2.876679 2.489001 1.549318 2.534436 3.886396 18 H 4.350726 4.350727 4.335463 4.335463 4.800684 19 H 3.440526 3.875250 3.298680 2.174988 4.255214 20 H 3.875250 3.440526 2.174988 3.298680 4.917091 21 H 2.954052 2.954052 3.483773 3.483773 3.244580 22 O 2.976491 3.452838 3.483139 2.491842 3.507110 23 O 3.452838 2.976491 2.491843 3.483139 4.259810 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775607 0.000000 9 C 3.882628 3.503909 2.201507 0.000000 10 H 4.909138 4.192052 2.532278 1.097449 0.000000 11 H 4.152480 4.180597 2.510974 1.094137 1.759819 12 C 3.331435 2.201507 3.503909 1.555979 2.200184 13 H 3.356263 2.510974 4.180598 2.199388 2.926508 14 H 4.257607 2.532278 4.192052 2.200184 2.337058 15 C 3.807438 3.881666 3.881666 4.528640 4.959467 16 C 3.886396 3.487797 2.178155 2.482286 2.696399 17 C 3.336657 2.178155 3.487797 2.929067 3.301803 18 H 4.800684 4.761831 4.761831 5.524540 5.844899 19 H 4.917092 4.194485 2.499745 2.702599 2.450799 20 H 4.255215 2.499745 4.194485 3.316691 3.399759 21 H 3.244580 3.995657 3.995657 4.764398 5.386773 22 O 4.259810 4.312070 2.769301 3.790584 4.043751 23 O 3.507111 2.769301 4.312070 4.234154 4.658143 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339474 1.094137 0.000000 14 H 2.926508 1.097449 1.759819 0.000000 15 C 5.384016 4.528640 5.384016 4.959466 0.000000 16 C 3.443839 2.929067 3.936384 3.301803 2.307386 17 C 3.936384 2.482286 3.443839 2.696399 2.307386 18 H 6.414133 5.524540 6.414134 5.844899 1.096758 19 H 3.690086 3.316691 4.378859 3.399758 3.103723 20 H 4.378860 2.702598 3.690085 2.450798 3.103723 21 H 5.460752 4.764398 5.460752 5.386772 1.099744 22 O 4.634584 4.234154 5.179891 4.658143 1.413534 23 O 5.179890 3.790584 4.634584 4.043751 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553806 0.000000 18 H 3.159017 3.159017 0.000000 19 H 1.097056 2.212413 3.730206 0.000000 20 H 2.212413 1.097056 3.730206 2.375611 0.000000 21 H 2.904989 2.904989 1.800131 3.866314 3.866314 22 O 1.424969 2.363283 2.049528 2.040218 3.097912 23 O 2.363283 1.424969 2.049528 3.097912 2.040218 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 2.287651 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 0.632219 0.669375 1.479901 2 6 0 0.632219 -0.669374 1.479901 3 6 0 0.731375 -1.294555 0.107858 4 6 0 0.731375 1.294555 0.107858 5 1 0 0.566533 1.277764 2.377874 6 1 0 0.566534 -1.277764 2.377874 7 1 0 0.712561 -2.387803 0.142004 8 1 0 0.712561 2.387803 0.142003 9 6 0 2.034369 0.777989 -0.570708 10 1 0 2.094664 1.168529 -1.594543 11 1 0 2.901514 1.169737 -0.030589 12 6 0 2.034369 -0.777989 -0.570709 13 1 0 2.901514 -1.169737 -0.030590 14 1 0 2.094663 -1.168529 -1.594544 15 6 0 -2.344547 0.000000 0.282758 16 6 0 -0.440416 0.776903 -0.763538 17 6 0 -0.440416 -0.776903 -0.763538 18 1 0 -3.404968 0.000000 0.002781 19 1 0 -0.349285 1.187805 -1.776646 20 1 0 -0.349285 -1.187805 -1.776645 21 1 0 -2.243183 0.000000 1.377820 22 8 0 -1.726694 1.143825 -0.272219 23 8 0 -1.726694 -1.143826 -0.272219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406870 1.1622974 1.0592407 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 674.9065969209 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\product_ENDO_mini_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001262 -0.000043793 0.000021225 2 6 -0.000001272 0.000043804 0.000021232 3 6 -0.000002227 -0.000024242 -0.000058743 4 6 -0.000002191 0.000024235 -0.000058728 5 1 -0.000001164 0.000010972 0.000005535 6 1 -0.000001168 -0.000010978 0.000005534 7 1 -0.000002362 0.000015218 0.000005302 8 1 -0.000002365 -0.000015215 0.000005302 9 6 0.000011544 0.000032007 0.000011000 10 1 -0.000003099 -0.000002683 0.000004518 11 1 -0.000009705 -0.000003246 -0.000003581 12 6 0.000011557 -0.000032003 0.000010988 13 1 -0.000009709 0.000003244 -0.000003572 14 1 -0.000003093 0.000002687 0.000004519 15 6 0.000005016 -0.000000004 -0.000062006 16 6 0.000055621 -0.000081980 -0.000014270 17 6 0.000055680 0.000081985 -0.000014283 18 1 -0.000015891 0.000000003 0.000024720 19 1 0.000008419 -0.000006925 0.000005080 20 1 0.000008416 0.000006924 0.000005087 21 1 -0.000010283 0.000000000 -0.000002401 22 8 -0.000045217 -0.000012164 0.000043762 23 8 -0.000045244 0.000012155 0.000043781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081985 RMS 0.000026899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066688 RMS 0.000011597 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= -4.03D-07 DEPred=-3.12D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.85D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00625 0.01163 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06535 0.06875 Eigenvalues --- 0.07562 0.07568 0.07741 0.07960 0.08391 Eigenvalues --- 0.08444 0.08785 0.09671 0.10147 0.10449 Eigenvalues --- 0.11750 0.12153 0.12470 0.14606 0.16000 Eigenvalues --- 0.16845 0.18528 0.20209 0.24228 0.24782 Eigenvalues --- 0.25542 0.25816 0.27428 0.28066 0.28585 Eigenvalues --- 0.30132 0.32889 0.32903 0.33018 0.33195 Eigenvalues --- 0.33201 0.33235 0.33334 0.33374 0.33898 Eigenvalues --- 0.34504 0.35094 0.35937 0.36219 0.36345 Eigenvalues --- 0.39103 0.39368 0.51257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18032703D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12870 -0.03059 -0.18680 0.08290 0.00580 Iteration 1 RMS(Cart)= 0.00014560 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00007 0.00005 0.00011 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 -0.00002 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R14 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R18 2.07821 0.00000 -0.00010 0.00009 -0.00001 2.07820 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A2 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00002 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 1.89952 -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 1.85146 A19 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A20 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A24 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00004 0.00000 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 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A33 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A34 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A35 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A36 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A41 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A46 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A47 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A49 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D3 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D6 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D7 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D8 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D9 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D10 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D11 -3.12545 0.00001 0.00003 0.00003 0.00007 -3.12538 D12 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D13 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D14 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D15 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D16 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D17 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D18 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D19 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D20 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D21 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D22 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D23 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D24 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D25 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D26 0.94626 0.00000 0.00005 0.00000 0.00005 0.94630 D27 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D28 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D29 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D30 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D31 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D32 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D33 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06476 D34 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D35 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D36 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D37 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D38 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D39 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D40 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D41 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D42 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D43 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D44 -0.94626 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D45 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D46 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D47 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D48 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D49 -1.06150 0.00000 0.00009 0.00001 0.00009 -1.06141 D50 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D51 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06476 D52 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D55 2.10975 0.00000 -0.00003 0.00000 -0.00004 2.10971 D56 -2.10975 0.00000 0.00003 0.00000 0.00004 -2.10971 D57 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D62 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D63 1.73776 0.00000 0.00030 0.00028 0.00058 1.73834 D64 -0.37486 0.00001 0.00043 0.00027 0.00070 -0.37416 D65 2.43388 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D66 -1.73776 0.00000 -0.00030 -0.00028 -0.00058 -1.73834 D67 0.37486 -0.00001 -0.00043 -0.00027 -0.00070 0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12047 D70 2.13730 0.00000 0.00004 -0.00010 -0.00007 2.13724 D71 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D74 -2.13730 0.00000 -0.00004 0.00010 0.00007 -2.13724 D75 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86415 -0.00001 -0.00030 -0.00015 -0.00045 -1.86461 D78 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D79 2.30602 -0.00001 -0.00029 -0.00011 -0.00040 2.30562 D80 1.86415 0.00001 0.00030 0.00015 0.00045 1.86461 D81 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D82 -2.30602 0.00001 0.00029 0.00011 0.00040 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001201 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-4.974302D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.0472 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.5825 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.2597 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8345 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.069 -DE/DX = 0.0 ! ! A11 A(7,3,17) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,17) 106.0767 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.2597 -DE/DX = 0.0 ! ! A15 A(1,4,16) 108.8345 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,16) 106.0767 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.5384 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8462 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8462 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8076 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8076 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5275 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5275 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3556 -DE/DX = 0.0 ! ! A39 A(4,16,22) 113.7506 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2744 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3556 -DE/DX = 0.0 ! ! A45 A(3,17,23) 113.7506 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2744 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7575 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7575 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9498 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9498 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.0752 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.7489 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 57.1265 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.8761 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 122.2998 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -122.8247 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0752 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7489 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -57.1265 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.8761 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -122.2998 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 122.8247 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9377 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3722 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7878 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.1495 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.5406 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 61.971 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -176.3906 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -59.7005 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 54.2164 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 177.2902 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -62.8135 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 177.8496 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -59.0767 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 60.8196 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -62.068 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 61.0057 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.098 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.3722 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9377 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7007 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.5406 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7879 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 59.7006 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 176.3907 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -61.971 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -54.2164 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) -177.2902 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 62.8135 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -177.8495 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 59.0767 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -60.8196 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 62.068 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -61.0057 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.098 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.5731 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.8796 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.8797 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5472 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.5731 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.5473 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -139.451 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 99.5661 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -21.4776 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 139.451 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -99.5661 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 21.4776 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -121.4961 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) 122.4585 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -116.0454 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) -122.4585 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 116.0454 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) -106.8082 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 12.8634 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 132.1251 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) 106.8082 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -12.8634 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -132.1251 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627935 0.669373 1.487143 2 6 0 0.627936 -0.669376 1.487141 3 6 0 0.733134 -1.294555 0.115547 4 6 0 0.733133 1.294556 0.115551 5 1 0 0.558294 1.277761 2.384819 6 1 0 0.558296 -1.277767 2.384815 7 1 0 0.714171 -2.387803 0.149607 8 1 0 0.714169 2.387804 0.149615 9 6 0 2.039104 0.777992 -0.557270 10 1 0 2.103907 1.168533 -1.580829 11 1 0 2.903861 1.169739 -0.013335 12 6 0 2.039105 -0.777987 -0.557273 13 1 0 2.903863 -1.169735 -0.013340 14 1 0 2.103908 -1.168525 -1.580833 15 6 0 -2.343529 -0.000002 0.276898 16 6 0 -0.434808 0.776904 -0.760999 17 6 0 -0.434807 -0.776902 -0.761001 18 1 0 -3.402706 -0.000002 -0.007747 19 1 0 -0.339215 1.187808 -1.773694 20 1 0 -0.339214 -1.187802 -1.773698 21 1 0 -2.246990 -0.000003 1.372396 22 8 0 -1.723238 1.143825 -0.275350 23 8 0 -1.723236 -1.143826 -0.275353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397781 2.589110 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555528 7 H 3.338078 2.179317 1.093943 3.682565 4.296141 8 H 2.179317 3.338078 3.682565 1.093943 2.500526 9 C 2.486528 2.875045 2.540411 1.557269 3.331434 10 H 3.440946 3.868959 3.289911 2.184630 4.257607 11 H 2.771578 3.288405 3.286549 2.178130 3.356263 12 C 2.875046 2.486528 1.557269 2.540411 3.882628 13 H 3.288406 2.771578 2.178131 3.286550 4.152481 14 H 3.868959 3.440946 2.184630 3.289910 4.909138 15 C 3.277553 3.277553 3.341820 3.341820 3.807438 16 C 2.489001 2.876679 2.534436 1.549318 3.336657 17 C 2.876679 2.489001 1.549318 2.534436 3.886396 18 H 4.350726 4.350727 4.335463 4.335463 4.800684 19 H 3.440526 3.875250 3.298680 2.174988 4.255214 20 H 3.875250 3.440526 2.174988 3.298680 4.917091 21 H 2.954052 2.954052 3.483773 3.483773 3.244580 22 O 2.976491 3.452838 3.483139 2.491842 3.507110 23 O 3.452838 2.976491 2.491843 3.483139 4.259810 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775607 0.000000 9 C 3.882628 3.503909 2.201507 0.000000 10 H 4.909138 4.192052 2.532278 1.097449 0.000000 11 H 4.152480 4.180597 2.510974 1.094137 1.759819 12 C 3.331435 2.201507 3.503909 1.555979 2.200184 13 H 3.356263 2.510974 4.180598 2.199388 2.926508 14 H 4.257607 2.532278 4.192052 2.200184 2.337058 15 C 3.807438 3.881666 3.881666 4.528640 4.959467 16 C 3.886396 3.487797 2.178155 2.482286 2.696399 17 C 3.336657 2.178155 3.487797 2.929067 3.301803 18 H 4.800684 4.761831 4.761831 5.524540 5.844899 19 H 4.917092 4.194485 2.499745 2.702599 2.450799 20 H 4.255215 2.499745 4.194485 3.316691 3.399759 21 H 3.244580 3.995657 3.995657 4.764398 5.386773 22 O 4.259810 4.312070 2.769301 3.790584 4.043751 23 O 3.507111 2.769301 4.312070 4.234154 4.658143 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339474 1.094137 0.000000 14 H 2.926508 1.097449 1.759819 0.000000 15 C 5.384016 4.528640 5.384016 4.959466 0.000000 16 C 3.443839 2.929067 3.936384 3.301803 2.307386 17 C 3.936384 2.482286 3.443839 2.696399 2.307386 18 H 6.414133 5.524540 6.414134 5.844899 1.096758 19 H 3.690086 3.316691 4.378859 3.399758 3.103723 20 H 4.378860 2.702598 3.690085 2.450798 3.103723 21 H 5.460752 4.764398 5.460752 5.386772 1.099744 22 O 4.634584 4.234154 5.179891 4.658143 1.413534 23 O 5.179890 3.790584 4.634584 4.043751 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553806 0.000000 18 H 3.159017 3.159017 0.000000 19 H 1.097056 2.212413 3.730206 0.000000 20 H 2.212413 1.097056 3.730206 2.375611 0.000000 21 H 2.904989 2.904989 1.800131 3.866314 3.866314 22 O 1.424969 2.363283 2.049528 2.040218 3.097912 23 O 2.363283 1.424969 2.049528 3.097912 2.040218 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 2.287651 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 0.632219 0.669375 1.479901 2 6 0 0.632219 -0.669374 1.479901 3 6 0 0.731375 -1.294555 0.107858 4 6 0 0.731375 1.294555 0.107858 5 1 0 0.566533 1.277764 2.377874 6 1 0 0.566534 -1.277764 2.377874 7 1 0 0.712561 -2.387803 0.142004 8 1 0 0.712561 2.387803 0.142003 9 6 0 2.034369 0.777989 -0.570708 10 1 0 2.094664 1.168529 -1.594543 11 1 0 2.901514 1.169737 -0.030589 12 6 0 2.034369 -0.777989 -0.570709 13 1 0 2.901514 -1.169737 -0.030590 14 1 0 2.094663 -1.168529 -1.594544 15 6 0 -2.344547 0.000000 0.282758 16 6 0 -0.440416 0.776903 -0.763538 17 6 0 -0.440416 -0.776903 -0.763538 18 1 0 -3.404968 0.000000 0.002781 19 1 0 -0.349285 1.187805 -1.776646 20 1 0 -0.349285 -1.187805 -1.776645 21 1 0 -2.243183 0.000000 1.377820 22 8 0 -1.726694 1.143825 -0.272219 23 8 0 -1.726694 -1.143826 -0.272219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406870 1.1622974 1.0592407 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 0.360505 0.367828 -0.047095 2 C 0.664726 4.941697 0.360505 -0.045469 -0.047095 0.367828 3 C -0.045469 0.360505 5.082384 0.008009 0.005446 -0.042708 4 C 0.360505 -0.045469 0.008009 5.082384 -0.042708 0.005446 5 H 0.367828 -0.047095 0.005446 -0.042708 0.592201 -0.006758 6 H -0.047095 0.367828 -0.042708 0.005446 -0.006758 0.592201 7 H 0.006232 -0.036686 0.369219 0.000148 -0.000137 -0.005661 8 H -0.036686 0.006232 0.000148 0.369219 -0.005661 -0.000137 9 C -0.029883 -0.030771 -0.043914 0.327552 0.003026 -0.000116 10 H 0.005205 0.000968 0.001133 -0.036319 -0.000170 0.000018 11 H -0.004543 0.002201 0.001518 -0.025572 0.000506 -0.000009 12 C -0.030771 -0.029883 0.327552 -0.043914 -0.000116 0.003026 13 H 0.002201 -0.004543 -0.025572 0.001518 -0.000009 0.000506 14 H 0.000968 0.005205 -0.036319 0.001133 0.000018 -0.000170 15 C 0.001171 0.001171 0.000408 0.000408 -0.000082 -0.000082 16 C -0.026687 -0.028431 -0.048107 0.343218 0.002309 0.000063 17 C -0.028431 -0.026687 0.343218 -0.048107 0.000063 0.002309 18 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 19 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 20 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 21 H 0.001422 0.001422 0.002649 0.002649 0.000313 0.000313 22 O 0.005344 -0.000935 0.000024 -0.049861 0.000132 -0.000027 23 O -0.000935 0.005344 -0.049861 0.000024 -0.000027 0.000132 7 8 9 10 11 12 1 C 0.006232 -0.036686 -0.029883 0.005205 -0.004543 -0.030771 2 C -0.036686 0.006232 -0.030771 0.000968 0.002201 -0.029883 3 C 0.369219 0.000148 -0.043914 0.001133 0.001518 0.327552 4 C 0.000148 0.369219 0.327552 -0.036319 -0.025572 -0.043914 5 H -0.000137 -0.005661 0.003026 -0.000170 0.000506 -0.000116 6 H -0.005661 -0.000137 -0.000116 0.000018 -0.000009 0.003026 7 H 0.606830 0.000001 0.005288 -0.000157 -0.000133 -0.036562 8 H 0.000001 0.606830 -0.036562 -0.001858 -0.002562 0.005288 9 C 0.005288 -0.036562 5.111681 0.360620 0.367223 0.351543 10 H -0.000157 -0.001858 0.360620 0.605968 -0.036783 -0.032473 11 H -0.000133 -0.002562 0.367223 -0.036783 0.583397 -0.030269 12 C -0.036562 0.005288 0.351543 -0.032473 -0.030269 5.111681 13 H -0.002562 -0.000133 -0.030269 0.004279 -0.009863 0.367223 14 H -0.001858 -0.000157 -0.032473 -0.008683 0.004279 0.360620 15 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 C 0.005480 -0.037270 -0.033795 -0.005205 0.003783 -0.016249 17 C -0.037270 0.005480 -0.016249 0.001435 0.000220 -0.033795 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.000193 -0.003932 0.000160 0.006535 -0.000230 0.000491 20 H -0.003932 -0.000193 0.000491 -0.000441 0.000020 0.000160 21 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 22 O -0.000065 0.000432 0.002811 0.000069 -0.000061 0.000215 23 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 -0.026687 -0.028431 0.000368 2 C -0.004543 0.005205 0.001171 -0.028431 -0.026687 0.000368 3 C -0.025572 -0.036319 0.000408 -0.048107 0.343218 -0.000444 4 C 0.001518 0.001133 0.000408 0.343218 -0.048107 -0.000444 5 H -0.000009 0.000018 -0.000082 0.002309 0.000063 -0.000003 6 H 0.000506 -0.000170 -0.000082 0.000063 0.002309 -0.000003 7 H -0.002562 -0.001858 -0.000365 0.005480 -0.037270 -0.000004 8 H -0.000133 -0.000157 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.030269 -0.032473 -0.000047 -0.033795 -0.016249 0.000014 10 H 0.004279 -0.008683 -0.000008 -0.005205 0.001435 0.000000 11 H -0.009863 0.004279 0.000002 0.003783 0.000220 0.000000 12 C 0.367223 0.360620 -0.000047 -0.016249 -0.033795 0.000014 13 H 0.583397 -0.036783 0.000002 0.000220 0.003783 0.000000 14 H -0.036783 0.605968 -0.000008 0.001435 -0.005205 0.000000 15 C 0.000002 -0.000008 4.639606 -0.059601 -0.059601 0.364983 16 C 0.000220 0.001435 -0.059601 4.892629 0.331143 0.003252 17 C 0.003783 -0.005205 -0.059601 0.331143 4.892629 0.003252 18 H 0.000000 0.000000 0.364983 0.003252 0.003252 0.627351 19 H 0.000020 -0.000441 0.006309 0.365725 -0.034798 0.000260 20 H -0.000230 0.006535 0.006309 -0.034798 0.365725 0.000260 21 H 0.000001 -0.000003 0.358832 0.001235 0.001235 -0.069857 22 O 0.000001 0.000001 0.264797 0.246286 -0.036360 -0.034085 23 O -0.000061 0.000069 0.264797 -0.036360 0.246286 -0.034085 19 20 21 22 23 1 C 0.005960 0.000872 0.001422 0.005344 -0.000935 2 C 0.000872 0.005960 0.001422 -0.000935 0.005344 3 C 0.002838 -0.064674 0.002649 0.000024 -0.049861 4 C -0.064674 0.002838 0.002649 -0.049861 0.000024 5 H -0.000173 0.000019 0.000313 0.000132 -0.000027 6 H 0.000019 -0.000173 0.000313 -0.000027 0.000132 7 H -0.000193 -0.003932 0.000090 -0.000065 0.000432 8 H -0.003932 -0.000193 0.000090 0.000432 -0.000065 9 C 0.000160 0.000491 -0.000086 0.002811 0.000215 10 H 0.006535 -0.000441 -0.000003 0.000069 0.000001 11 H -0.000230 0.000020 0.000001 -0.000061 0.000001 12 C 0.000491 0.000160 -0.000086 0.000215 0.002811 13 H 0.000020 -0.000230 0.000001 0.000001 -0.000061 14 H -0.000441 0.006535 -0.000003 0.000001 0.000069 15 C 0.006309 0.006309 0.358832 0.264797 0.264797 16 C 0.365725 -0.034798 0.001235 0.246286 -0.036360 17 C -0.034798 0.365725 0.001235 -0.036360 0.246286 18 H 0.000260 0.000260 -0.069857 -0.034085 -0.034085 19 H 0.627300 -0.005568 -0.000527 -0.041649 0.002296 20 H -0.005568 0.627300 -0.000527 0.002296 -0.041649 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049626 22 O -0.041649 0.002296 -0.049626 8.247638 -0.048661 23 O 0.002296 -0.041649 -0.049626 -0.048661 8.247638 Mulliken charges: 1 1 C -0.113997 2 C -0.113997 3 C -0.147984 4 C -0.147984 5 H 0.131078 6 H 0.131078 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211412 16 C 0.129724 17 C 0.129724 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126467 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016119 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2842 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7023 YYYY= -445.6099 ZZZZ= -349.6684 XXXY= 0.0000 XXXZ= -5.4140 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065969209D+02 E-N=-2.515053725372D+03 KE= 4.960199754232D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C9H12O2|ZL8215|30- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.6279348641,0.6693725643,1.4871 434593|C,0.6279357415,-0.669376284,1.4871413231|C,0.7331343497,-1.2945 548413,0.115547068|C,0.7331328476,1.294555648,0.1155511964|H,0.5582940 397,1.2777605169,2.384819254|H,0.5582957338,-1.2777671449,2.3848152055 |H,0.7141712542,-2.3878029926,0.1496074008|H,0.7141685713,2.3878036644 ,0.149615051|C,2.0391039106,0.7779915578,-0.5572698681|H,2.1039074909, 1.1685332347,-1.5808285312|H,2.9038611145,1.1697385392,-0.0133354564|C ,2.0391046325,-0.7779871413,-0.5572726413|H,2.9038625369,-1.1697352665 ,-0.0133401739|H,2.1039079843,-1.1685251012,-1.5808327447|C,-2.3435287 511,-0.0000015032,0.276897939|C,-0.4348075328,0.776904341,-0.760998511 1|C,-0.4348067395,-0.7769020156,-0.7610009594|H,-3.4027056553,-0.00000 16546,-0.0077465077|H,-0.3392150925,1.1878081183,-1.7736944499|H,-0.33 92137786,-1.1878024476,-1.7736982212|H,-2.246989609,-0.0000032265,1.37 23960919|O,-1.7232375789,1.1438252459,-0.2753496118|O,-1.7232363339,-1 .1438258114,-0.2753533125||Version=EM64W-G09RevD.01|State=1-A|HF=-500. 5857096|RMSD=4.121e-009|RMSF=2.690e-005|Dipole=0.659007,0.0000003,0.03 75804|Quadrupole=-0.6953626,-1.334086,2.0294486,0.0000027,-1.4608904,- 0.0000063|PG=C01 [X(C9H12O2)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 9 minutes 20.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 17:17:58 2017. 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\product_ENDO_mini_6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6279348641,0.6693725643,1.4871434593 C,0,0.6279357415,-0.669376284,1.4871413231 C,0,0.7331343497,-1.2945548413,0.115547068 C,0,0.7331328476,1.294555648,0.1155511964 H,0,0.5582940397,1.2777605169,2.384819254 H,0,0.5582957338,-1.2777671449,2.3848152055 H,0,0.7141712542,-2.3878029926,0.1496074008 H,0,0.7141685713,2.3878036644,0.149615051 C,0,2.0391039106,0.7779915578,-0.5572698681 H,0,2.1039074909,1.1685332347,-1.5808285312 H,0,2.9038611145,1.1697385392,-0.0133354564 C,0,2.0391046325,-0.7779871413,-0.5572726413 H,0,2.9038625369,-1.1697352665,-0.0133401739 H,0,2.1039079843,-1.1685251012,-1.5808327447 C,0,-2.3435287511,-0.0000015032,0.276897939 C,0,-0.4348075328,0.776904341,-0.7609985111 C,0,-0.4348067395,-0.7769020156,-0.7610009594 H,0,-3.4027056553,-0.0000016546,-0.0077465077 H,0,-0.3392150925,1.1878081183,-1.7736944499 H,0,-0.3392137786,-1.1878024476,-1.7736982212 H,0,-2.246989609,-0.0000032265,1.3723960919 O,0,-1.7232375789,1.1438252459,-0.2753496118 O,0,-1.7232363339,-1.1438258114,-0.2753533125 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5573 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0974 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.556 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4404 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 124.0472 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.5825 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 108.2597 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 108.8345 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 111.069 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 109.7826 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 106.0767 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.5825 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 108.2597 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 108.8345 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 111.069 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 106.0767 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.5384 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.2239 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.3728 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.8328 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8462 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.98 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.2239 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8462 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.8076 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.8076 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 110.5275 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 110.5275 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(4,16,19) 109.3556 calculate D2E/DX2 analytically ! ! A39 A(4,16,22) 113.7506 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.2744 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 109.3556 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 113.7506 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9215 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.2744 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 108.7575 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 108.7575 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.9498 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 179.9498 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.0752 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.7489 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 57.1265 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.8761 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 122.2998 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -122.8247 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.0752 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.7489 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -57.1265 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.8761 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -122.2998 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 122.8247 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.9377 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.3722 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.7878 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -57.1495 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.5406 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 61.971 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -176.3906 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -59.7005 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 54.2164 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 177.2902 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -62.8135 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 177.8496 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -59.0767 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 60.8196 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -62.068 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 61.0057 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -179.098 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.3722 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.9377 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.7007 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.5406 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 57.1495 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.7879 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 59.7006 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 176.3907 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -61.971 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -54.2164 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) -177.2902 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 62.8135 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -177.8495 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 59.0767 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -60.8196 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 62.068 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -61.0057 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 179.098 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.5731 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.8796 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.8797 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 118.5472 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.5731 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -118.5473 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -139.451 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 99.5661 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) -21.4776 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 139.451 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -99.5661 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) 21.4776 calculate D2E/DX2 analytically ! ! D68 D(4,16,17,3) 0.0 calculate D2E/DX2 analytically ! ! D69 D(4,16,17,20) -121.4961 calculate D2E/DX2 analytically ! ! D70 D(4,16,17,23) 122.4585 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) 121.4961 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) -116.0454 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) -122.4585 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) 116.0454 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D77 D(4,16,22,15) -106.8082 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) 12.8634 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) 132.1251 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) 106.8082 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) -12.8634 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) -132.1251 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 0.627935 0.669373 1.487143 2 6 0 0.627936 -0.669376 1.487141 3 6 0 0.733134 -1.294555 0.115547 4 6 0 0.733133 1.294556 0.115551 5 1 0 0.558294 1.277761 2.384819 6 1 0 0.558296 -1.277767 2.384815 7 1 0 0.714171 -2.387803 0.149607 8 1 0 0.714169 2.387804 0.149615 9 6 0 2.039104 0.777992 -0.557270 10 1 0 2.103907 1.168533 -1.580829 11 1 0 2.903861 1.169739 -0.013335 12 6 0 2.039105 -0.777987 -0.557273 13 1 0 2.903863 -1.169735 -0.013340 14 1 0 2.103908 -1.168525 -1.580833 15 6 0 -2.343529 -0.000002 0.276898 16 6 0 -0.434808 0.776904 -0.760999 17 6 0 -0.434807 -0.776902 -0.761001 18 1 0 -3.402706 -0.000002 -0.007747 19 1 0 -0.339215 1.187808 -1.773694 20 1 0 -0.339214 -1.187802 -1.773698 21 1 0 -2.246990 -0.000003 1.372396 22 8 0 -1.723238 1.143825 -0.275350 23 8 0 -1.723236 -1.143826 -0.275353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511021 0.000000 4 C 1.511021 2.397781 2.589110 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555528 7 H 3.338078 2.179317 1.093943 3.682565 4.296141 8 H 2.179317 3.338078 3.682565 1.093943 2.500526 9 C 2.486528 2.875045 2.540411 1.557269 3.331434 10 H 3.440946 3.868959 3.289911 2.184630 4.257607 11 H 2.771578 3.288405 3.286549 2.178130 3.356263 12 C 2.875046 2.486528 1.557269 2.540411 3.882628 13 H 3.288406 2.771578 2.178131 3.286550 4.152481 14 H 3.868959 3.440946 2.184630 3.289910 4.909138 15 C 3.277553 3.277553 3.341820 3.341820 3.807438 16 C 2.489001 2.876679 2.534436 1.549318 3.336657 17 C 2.876679 2.489001 1.549318 2.534436 3.886396 18 H 4.350726 4.350727 4.335463 4.335463 4.800684 19 H 3.440526 3.875250 3.298680 2.174988 4.255214 20 H 3.875250 3.440526 2.174988 3.298680 4.917091 21 H 2.954052 2.954052 3.483773 3.483773 3.244580 22 O 2.976491 3.452838 3.483139 2.491842 3.507110 23 O 3.452838 2.976491 2.491843 3.483139 4.259810 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775607 0.000000 9 C 3.882628 3.503909 2.201507 0.000000 10 H 4.909138 4.192052 2.532278 1.097449 0.000000 11 H 4.152480 4.180597 2.510974 1.094137 1.759819 12 C 3.331435 2.201507 3.503909 1.555979 2.200184 13 H 3.356263 2.510974 4.180598 2.199388 2.926508 14 H 4.257607 2.532278 4.192052 2.200184 2.337058 15 C 3.807438 3.881666 3.881666 4.528640 4.959467 16 C 3.886396 3.487797 2.178155 2.482286 2.696399 17 C 3.336657 2.178155 3.487797 2.929067 3.301803 18 H 4.800684 4.761831 4.761831 5.524540 5.844899 19 H 4.917092 4.194485 2.499745 2.702599 2.450799 20 H 4.255215 2.499745 4.194485 3.316691 3.399759 21 H 3.244580 3.995657 3.995657 4.764398 5.386773 22 O 4.259810 4.312070 2.769301 3.790584 4.043751 23 O 3.507111 2.769301 4.312070 4.234154 4.658143 11 12 13 14 15 11 H 0.000000 12 C 2.199388 0.000000 13 H 2.339474 1.094137 0.000000 14 H 2.926508 1.097449 1.759819 0.000000 15 C 5.384016 4.528640 5.384016 4.959466 0.000000 16 C 3.443839 2.929067 3.936384 3.301803 2.307386 17 C 3.936384 2.482286 3.443839 2.696399 2.307386 18 H 6.414133 5.524540 6.414134 5.844899 1.096758 19 H 3.690086 3.316691 4.378859 3.399758 3.103723 20 H 4.378860 2.702598 3.690085 2.450798 3.103723 21 H 5.460752 4.764398 5.460752 5.386772 1.099744 22 O 4.634584 4.234154 5.179891 4.658143 1.413534 23 O 5.179890 3.790584 4.634584 4.043751 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553806 0.000000 18 H 3.159017 3.159017 0.000000 19 H 1.097056 2.212413 3.730206 0.000000 20 H 2.212413 1.097056 3.730206 2.375611 0.000000 21 H 2.904989 2.904989 1.800131 3.866314 3.866314 22 O 1.424969 2.363283 2.049528 2.040218 3.097912 23 O 2.363283 1.424969 2.049528 3.097912 2.040218 21 22 23 21 H 0.000000 22 O 2.073096 0.000000 23 O 2.073096 2.287651 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 0.632219 0.669375 1.479901 2 6 0 0.632219 -0.669374 1.479901 3 6 0 0.731375 -1.294555 0.107858 4 6 0 0.731375 1.294555 0.107858 5 1 0 0.566533 1.277764 2.377874 6 1 0 0.566534 -1.277764 2.377874 7 1 0 0.712561 -2.387803 0.142004 8 1 0 0.712561 2.387803 0.142003 9 6 0 2.034369 0.777989 -0.570708 10 1 0 2.094664 1.168529 -1.594543 11 1 0 2.901514 1.169737 -0.030589 12 6 0 2.034369 -0.777989 -0.570709 13 1 0 2.901514 -1.169737 -0.030590 14 1 0 2.094663 -1.168529 -1.594544 15 6 0 -2.344547 0.000000 0.282758 16 6 0 -0.440416 0.776903 -0.763538 17 6 0 -0.440416 -0.776903 -0.763538 18 1 0 -3.404968 0.000000 0.002781 19 1 0 -0.349285 1.187805 -1.776646 20 1 0 -0.349285 -1.187805 -1.776645 21 1 0 -2.243183 0.000000 1.377820 22 8 0 -1.726694 1.143825 -0.272219 23 8 0 -1.726694 -1.143826 -0.272219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406870 1.1622974 1.0592407 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 674.9065969209 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: "\\icnas2.cc.ic.ac.uk\zl8215\Desktop\EXE.2\product_ENDO_mini_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 56 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 7.84D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.45D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 0.360505 0.367828 -0.047095 2 C 0.664726 4.941697 0.360505 -0.045469 -0.047095 0.367828 3 C -0.045469 0.360505 5.082384 0.008009 0.005446 -0.042708 4 C 0.360505 -0.045469 0.008009 5.082384 -0.042708 0.005446 5 H 0.367828 -0.047095 0.005446 -0.042708 0.592201 -0.006758 6 H -0.047095 0.367828 -0.042708 0.005446 -0.006758 0.592201 7 H 0.006232 -0.036686 0.369219 0.000148 -0.000137 -0.005661 8 H -0.036686 0.006232 0.000148 0.369219 -0.005661 -0.000137 9 C -0.029883 -0.030771 -0.043914 0.327552 0.003026 -0.000116 10 H 0.005205 0.000968 0.001133 -0.036319 -0.000170 0.000018 11 H -0.004543 0.002201 0.001518 -0.025572 0.000506 -0.000009 12 C -0.030771 -0.029883 0.327552 -0.043914 -0.000116 0.003026 13 H 0.002201 -0.004543 -0.025572 0.001518 -0.000009 0.000506 14 H 0.000968 0.005205 -0.036319 0.001133 0.000018 -0.000170 15 C 0.001171 0.001171 0.000408 0.000408 -0.000082 -0.000082 16 C -0.026687 -0.028431 -0.048107 0.343218 0.002309 0.000063 17 C -0.028431 -0.026687 0.343218 -0.048107 0.000063 0.002309 18 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 19 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 20 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 21 H 0.001422 0.001422 0.002649 0.002649 0.000313 0.000313 22 O 0.005344 -0.000935 0.000024 -0.049861 0.000132 -0.000027 23 O -0.000935 0.005344 -0.049861 0.000024 -0.000027 0.000132 7 8 9 10 11 12 1 C 0.006232 -0.036686 -0.029883 0.005205 -0.004543 -0.030771 2 C -0.036686 0.006232 -0.030771 0.000968 0.002201 -0.029883 3 C 0.369219 0.000148 -0.043914 0.001133 0.001518 0.327552 4 C 0.000148 0.369219 0.327552 -0.036319 -0.025572 -0.043914 5 H -0.000137 -0.005661 0.003026 -0.000170 0.000506 -0.000116 6 H -0.005661 -0.000137 -0.000116 0.000018 -0.000009 0.003026 7 H 0.606830 0.000001 0.005288 -0.000157 -0.000133 -0.036562 8 H 0.000001 0.606830 -0.036562 -0.001858 -0.002562 0.005288 9 C 0.005288 -0.036562 5.111681 0.360620 0.367223 0.351543 10 H -0.000157 -0.001858 0.360620 0.605968 -0.036783 -0.032473 11 H -0.000133 -0.002562 0.367223 -0.036783 0.583397 -0.030269 12 C -0.036562 0.005288 0.351543 -0.032473 -0.030269 5.111681 13 H -0.002562 -0.000133 -0.030269 0.004279 -0.009863 0.367223 14 H -0.001858 -0.000157 -0.032473 -0.008683 0.004279 0.360620 15 C -0.000365 -0.000365 -0.000047 -0.000008 0.000002 -0.000047 16 C 0.005480 -0.037270 -0.033795 -0.005205 0.003783 -0.016249 17 C -0.037270 0.005480 -0.016249 0.001435 0.000220 -0.033795 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.000193 -0.003932 0.000160 0.006535 -0.000230 0.000491 20 H -0.003932 -0.000193 0.000491 -0.000441 0.000020 0.000160 21 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 22 O -0.000065 0.000432 0.002811 0.000069 -0.000061 0.000215 23 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 -0.026687 -0.028431 0.000368 2 C -0.004543 0.005205 0.001171 -0.028431 -0.026687 0.000368 3 C -0.025572 -0.036319 0.000408 -0.048107 0.343218 -0.000444 4 C 0.001518 0.001133 0.000408 0.343218 -0.048107 -0.000444 5 H -0.000009 0.000018 -0.000082 0.002309 0.000063 -0.000003 6 H 0.000506 -0.000170 -0.000082 0.000063 0.002309 -0.000003 7 H -0.002562 -0.001858 -0.000365 0.005480 -0.037270 -0.000004 8 H -0.000133 -0.000157 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.030269 -0.032473 -0.000047 -0.033795 -0.016249 0.000014 10 H 0.004279 -0.008683 -0.000008 -0.005205 0.001435 0.000000 11 H -0.009863 0.004279 0.000002 0.003783 0.000220 0.000000 12 C 0.367223 0.360620 -0.000047 -0.016249 -0.033795 0.000014 13 H 0.583397 -0.036783 0.000002 0.000220 0.003783 0.000000 14 H -0.036783 0.605968 -0.000008 0.001435 -0.005205 0.000000 15 C 0.000002 -0.000008 4.639605 -0.059601 -0.059601 0.364983 16 C 0.000220 0.001435 -0.059601 4.892629 0.331143 0.003252 17 C 0.003783 -0.005205 -0.059601 0.331143 4.892629 0.003252 18 H 0.000000 0.000000 0.364983 0.003252 0.003252 0.627351 19 H 0.000020 -0.000441 0.006309 0.365725 -0.034798 0.000260 20 H -0.000230 0.006535 0.006309 -0.034798 0.365725 0.000260 21 H 0.000001 -0.000003 0.358832 0.001235 0.001235 -0.069857 22 O 0.000001 0.000001 0.264797 0.246286 -0.036360 -0.034085 23 O -0.000061 0.000069 0.264797 -0.036360 0.246286 -0.034085 19 20 21 22 23 1 C 0.005960 0.000872 0.001422 0.005344 -0.000935 2 C 0.000872 0.005960 0.001422 -0.000935 0.005344 3 C 0.002838 -0.064674 0.002649 0.000024 -0.049861 4 C -0.064674 0.002838 0.002649 -0.049861 0.000024 5 H -0.000173 0.000019 0.000313 0.000132 -0.000027 6 H 0.000019 -0.000173 0.000313 -0.000027 0.000132 7 H -0.000193 -0.003932 0.000090 -0.000065 0.000432 8 H -0.003932 -0.000193 0.000090 0.000432 -0.000065 9 C 0.000160 0.000491 -0.000086 0.002811 0.000215 10 H 0.006535 -0.000441 -0.000003 0.000069 0.000001 11 H -0.000230 0.000020 0.000001 -0.000061 0.000001 12 C 0.000491 0.000160 -0.000086 0.000215 0.002811 13 H 0.000020 -0.000230 0.000001 0.000001 -0.000061 14 H -0.000441 0.006535 -0.000003 0.000001 0.000069 15 C 0.006309 0.006309 0.358832 0.264797 0.264797 16 C 0.365725 -0.034798 0.001235 0.246286 -0.036360 17 C -0.034798 0.365725 0.001235 -0.036360 0.246286 18 H 0.000260 0.000260 -0.069857 -0.034085 -0.034085 19 H 0.627300 -0.005568 -0.000527 -0.041649 0.002296 20 H -0.005568 0.627300 -0.000527 0.002296 -0.041649 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049626 22 O -0.041649 0.002296 -0.049626 8.247638 -0.048661 23 O 0.002296 -0.041649 -0.049626 -0.048661 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147983 4 C -0.147983 5 H 0.131078 6 H 0.131078 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.135870 11 H 0.146875 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211412 16 C 0.129724 17 C 0.129724 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126467 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C -0.016118 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049085 4 C 0.049085 5 H 0.011831 6 H 0.011831 7 H -0.043183 8 H -0.043183 9 C 0.091033 10 H -0.042335 11 H -0.040329 12 C 0.091033 13 H -0.040329 14 H -0.042335 15 C 0.839481 16 C 0.434933 17 C 0.434933 18 H -0.079991 19 H -0.070861 20 H -0.070861 21 H -0.093061 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C -0.023270 3 C 0.005902 4 C 0.005902 9 C 0.008369 12 C 0.008369 15 C 0.666429 16 C 0.364072 17 C 0.364072 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= 6.8158 XXY= 0.0000 XXZ= 3.2842 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7024 YYYY= -445.6099 ZZZZ= -349.6684 XXXY= 0.0000 XXXZ= -5.4139 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= 0.8283 ZZXY= 0.0000 N-N= 6.749065969209D+02 E-N=-2.515053722913D+03 KE= 4.960199745431D+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 --- -5.8813 0.0003 0.0004 0.0006 8.7561 9.7012 Low frequencies --- 82.0112 179.8745 221.6564 Diagonal vibrational polarizability: 11.8384877 3.6653349 7.4608127 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 -- 82.0110 179.8698 221.6560 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1518 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 6 0.06 -0.12 -0.03 -0.07 0.00 -0.02 0.03 0.07 0.02 3 6 0.06 -0.03 -0.07 -0.03 0.00 -0.02 0.00 0.01 0.04 4 6 -0.06 -0.03 0.07 -0.03 0.00 -0.02 0.00 0.01 -0.04 5 1 -0.10 -0.17 0.07 -0.10 0.00 -0.02 -0.04 0.09 -0.04 6 1 0.10 -0.17 -0.07 -0.10 0.00 -0.02 0.04 0.09 0.04 7 1 0.12 -0.04 -0.13 -0.03 0.00 -0.02 0.01 0.01 0.08 8 1 -0.12 -0.04 0.13 -0.03 0.00 -0.02 -0.01 0.01 -0.08 9 6 0.00 0.07 0.11 0.01 0.00 0.05 0.08 0.00 0.13 10 1 0.10 0.22 0.17 0.06 0.00 0.05 0.38 0.17 0.22 11 1 -0.05 0.00 0.25 -0.02 0.00 0.09 -0.01 -0.19 0.42 12 6 0.00 0.07 -0.11 0.01 0.00 0.05 -0.08 0.00 -0.13 13 1 0.05 0.00 -0.25 -0.02 0.00 0.09 0.01 -0.19 -0.42 14 1 -0.10 0.22 -0.17 0.06 0.00 0.05 -0.38 0.17 -0.22 15 6 0.00 0.15 0.00 0.19 0.00 0.21 0.00 -0.03 0.00 16 6 0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 -0.04 -0.02 17 6 -0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 -0.04 0.02 18 1 0.00 0.06 0.00 0.09 0.00 0.62 0.00 0.01 0.00 19 1 0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 -0.06 -0.03 20 1 -0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 -0.06 0.03 21 1 0.00 0.40 0.00 0.64 0.00 0.16 0.00 -0.07 0.00 22 8 -0.04 0.03 -0.28 -0.02 -0.02 -0.07 0.03 -0.02 0.05 23 8 0.04 0.03 0.28 -0.02 0.02 -0.07 -0.03 -0.02 -0.05 4 5 6 A A A Frequencies -- 223.0791 340.8103 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9136 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 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 3 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 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 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 6 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 7 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 8 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 9 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 10 1 -0.21 0.00 -0.05 -0.16 0.12 -0.06 0.34 0.00 0.15 11 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 12 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 13 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 14 1 -0.21 0.00 -0.05 0.16 0.12 0.06 0.34 0.00 0.15 15 6 0.01 0.00 -0.04 0.00 0.12 0.00 -0.08 0.00 0.02 16 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 17 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 18 1 -0.04 0.00 0.19 0.00 0.32 0.00 -0.08 0.00 0.02 19 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 20 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 21 1 0.25 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 22 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 23 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 7 8 9 A A A Frequencies -- 408.3576 482.8100 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 2 6 -0.26 0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 3 6 -0.13 0.05 -0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 4 6 0.13 0.05 0.05 0.15 -0.02 0.01 0.03 0.05 0.16 5 1 0.52 0.00 0.09 -0.49 0.00 -0.03 -0.29 0.03 0.22 6 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 0.29 0.03 -0.22 7 1 -0.01 0.05 -0.04 0.22 0.01 0.01 -0.06 0.06 0.05 8 1 0.01 0.05 0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 9 6 0.09 0.12 -0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.04 10 1 0.05 0.12 -0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 11 1 0.15 0.06 -0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 12 6 -0.09 0.12 0.01 0.19 0.01 -0.07 0.04 -0.08 -0.04 13 1 -0.15 0.06 0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 14 1 -0.05 0.12 0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 15 6 0.00 -0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 16 6 0.08 -0.07 0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 17 6 -0.08 -0.07 -0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 18 1 0.00 0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 19 1 0.15 -0.04 0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 20 1 -0.15 -0.04 -0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 21 1 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 22 8 0.05 -0.10 -0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 23 8 -0.05 -0.10 0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 641.3394 652.8396 733.9136 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7862 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 6 -0.04 0.01 0.23 0.16 -0.10 0.07 -0.13 0.00 -0.03 3 6 -0.02 0.30 0.00 -0.15 0.07 0.03 -0.01 -0.03 0.01 4 6 -0.02 -0.30 0.00 0.15 0.07 -0.03 -0.01 0.03 0.01 5 1 0.23 0.22 0.10 -0.38 -0.09 -0.10 0.66 -0.03 0.05 6 1 0.23 -0.22 0.10 0.38 -0.09 0.10 0.66 0.03 0.05 7 1 -0.06 0.30 -0.04 -0.13 0.06 -0.16 -0.01 -0.03 0.01 8 1 -0.06 -0.30 -0.04 0.13 0.06 0.16 -0.01 0.03 0.01 9 6 0.12 -0.04 -0.07 0.17 0.08 -0.08 0.07 0.01 -0.03 10 1 -0.04 0.03 -0.05 0.12 -0.02 -0.12 -0.03 -0.01 -0.05 11 1 0.09 0.09 -0.11 0.28 -0.01 -0.19 0.09 0.06 -0.11 12 6 0.12 0.04 -0.07 -0.17 0.08 0.08 0.07 -0.01 -0.03 13 1 0.09 -0.09 -0.11 -0.28 -0.01 0.19 0.09 -0.06 -0.11 14 1 -0.04 -0.03 -0.05 -0.12 -0.02 0.12 -0.03 0.01 -0.05 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 0.03 16 6 -0.08 -0.05 -0.19 0.06 0.09 -0.06 0.04 -0.01 0.05 17 6 -0.08 0.05 -0.19 -0.06 0.09 0.06 0.04 0.01 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 19 1 -0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 -0.05 0.03 20 1 -0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 0.05 0.03 21 1 -0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 0.03 22 8 0.01 0.01 0.03 0.04 -0.07 -0.03 0.00 -0.06 -0.01 23 8 0.01 -0.01 0.03 -0.04 -0.07 0.03 0.00 0.06 -0.01 13 14 15 A A A Frequencies -- 744.3298 791.6757 812.5850 Red. masses -- 7.1265 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8492 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 6 -0.08 0.00 0.01 0.02 0.00 0.01 -0.05 -0.04 0.08 3 6 0.02 -0.05 0.02 0.05 -0.10 0.05 0.06 0.04 0.03 4 6 0.02 0.05 0.02 0.05 0.10 0.05 -0.06 0.04 -0.03 5 1 0.36 -0.03 0.06 -0.02 -0.07 0.05 0.18 0.04 -0.13 6 1 0.36 0.03 0.06 -0.02 0.07 0.05 -0.18 0.04 0.13 7 1 0.13 -0.05 0.08 0.09 -0.10 0.11 -0.20 0.05 -0.10 8 1 0.13 0.05 0.08 0.09 0.10 0.11 0.20 0.05 0.10 9 6 0.06 0.00 -0.02 0.02 0.02 0.07 -0.17 -0.05 0.05 10 1 0.01 -0.01 -0.03 -0.31 -0.24 -0.05 -0.06 0.03 0.09 11 1 0.08 0.02 -0.07 0.19 0.20 -0.32 -0.29 0.05 0.18 12 6 0.06 0.00 -0.02 0.02 -0.02 0.07 0.17 -0.05 -0.05 13 1 0.08 -0.02 -0.07 0.19 -0.20 -0.32 0.29 0.05 -0.18 14 1 0.01 0.01 -0.03 -0.31 0.24 -0.05 0.06 0.03 -0.09 15 6 0.15 0.00 -0.13 -0.04 0.00 0.03 0.00 -0.03 0.00 16 6 -0.08 0.14 0.03 -0.02 0.08 -0.15 0.03 0.20 -0.09 17 6 -0.08 -0.14 0.03 -0.02 -0.08 -0.15 -0.03 0.20 0.09 18 1 0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 19 1 0.00 0.01 -0.02 -0.11 0.23 -0.09 0.06 0.23 -0.09 20 1 0.00 -0.01 -0.02 -0.11 -0.23 -0.09 -0.06 0.23 0.09 21 1 0.40 0.00 -0.18 -0.09 0.00 0.04 0.00 0.03 0.00 22 8 -0.05 0.40 0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 23 8 -0.05 -0.40 0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 834.7070 859.3933 865.8220 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1446 9.1979 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 6 0.00 0.01 -0.10 0.02 0.04 0.13 0.04 0.00 0.00 3 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 -0.11 -0.03 0.00 4 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 -0.11 0.03 0.00 5 1 0.04 0.02 -0.12 -0.12 0.30 -0.32 -0.19 -0.03 0.01 6 1 0.04 -0.02 -0.12 0.12 0.30 0.32 -0.19 0.03 0.01 7 1 0.08 0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 -0.01 8 1 0.08 -0.12 -0.11 0.06 -0.15 0.00 -0.45 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 1 -0.37 -0.35 -0.02 -0.08 0.14 0.05 -0.08 -0.06 -0.09 11 1 0.04 0.24 -0.23 -0.09 0.12 0.06 0.11 0.34 -0.17 12 6 -0.02 0.09 0.11 0.03 0.05 -0.01 0.10 -0.13 0.00 13 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 0.11 -0.34 -0.17 14 1 -0.37 0.35 -0.02 0.08 0.14 -0.05 -0.08 0.06 -0.09 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 -0.02 16 6 0.00 -0.06 0.07 0.06 0.01 0.16 -0.02 -0.08 0.03 17 6 0.00 0.06 0.07 -0.06 0.01 -0.16 -0.02 0.08 0.03 18 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 19 1 0.05 -0.13 0.05 0.15 0.23 0.26 0.02 -0.17 0.00 20 1 0.05 0.13 0.05 -0.15 0.23 -0.26 0.02 0.17 0.00 21 1 0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 -0.02 22 8 0.00 0.03 -0.01 -0.02 -0.01 -0.02 0.02 0.02 0.00 23 8 0.00 -0.03 -0.01 0.02 -0.01 0.02 0.02 -0.02 0.00 19 20 21 A A A Frequencies -- 916.2198 959.8047 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2338 0.0114 0.7733 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 6 0.01 0.02 0.01 -0.01 -0.04 0.15 0.11 0.00 0.03 3 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 0.02 0.00 -0.01 4 6 0.10 -0.06 0.03 0.02 0.11 -0.13 -0.02 0.00 0.01 5 1 0.08 0.08 -0.05 0.00 0.04 0.17 0.69 0.04 0.00 6 1 -0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 0.04 0.00 7 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 0.06 0.00 -0.04 8 1 0.26 -0.06 0.03 0.10 0.12 -0.41 -0.06 0.00 0.04 9 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 0.02 0.00 0.00 10 1 -0.42 0.12 0.13 0.06 -0.30 -0.07 -0.03 -0.02 -0.01 11 1 0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 -0.05 12 6 0.04 0.02 -0.12 -0.01 0.07 0.02 -0.02 0.00 0.00 13 1 -0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 0.05 14 1 0.42 0.12 -0.13 0.06 0.30 -0.07 0.03 -0.02 0.01 15 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 16 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 0.01 17 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 -0.01 18 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 0.02 0.00 19 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 0.02 0.02 20 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 0.02 -0.02 21 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 23 8 0.02 0.06 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 997.5409 999.6200 1003.2433 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1212 9.9724 3.6444 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 6 -0.02 -0.02 0.06 0.01 0.01 -0.02 0.06 0.01 -0.13 3 6 -0.05 0.05 -0.02 -0.07 0.01 0.02 -0.09 -0.08 0.08 4 6 0.05 0.05 0.02 -0.07 -0.01 0.02 0.09 -0.08 -0.08 5 1 -0.08 0.05 -0.11 -0.07 -0.04 0.00 0.10 -0.17 0.26 6 1 0.08 0.05 0.11 -0.07 0.04 0.00 -0.10 -0.17 -0.26 7 1 -0.17 0.05 -0.12 0.17 0.00 0.14 -0.32 -0.07 0.27 8 1 0.17 0.05 0.12 0.17 0.00 0.14 0.32 -0.07 -0.27 9 6 0.00 -0.01 0.08 0.07 -0.07 -0.02 -0.04 0.05 -0.05 10 1 -0.25 0.02 0.08 0.07 -0.16 -0.05 0.12 0.14 -0.01 11 1 0.14 -0.01 -0.14 -0.01 0.11 -0.01 -0.22 0.14 0.17 12 6 0.00 -0.01 -0.08 0.07 0.07 -0.02 0.04 0.05 0.05 13 1 -0.14 -0.01 0.14 -0.01 -0.11 -0.01 0.22 0.14 -0.17 14 1 0.25 0.02 -0.08 0.07 0.16 -0.05 -0.12 0.14 0.01 15 6 0.00 0.29 0.00 0.26 0.00 -0.20 0.00 0.07 0.00 16 6 -0.11 -0.05 0.00 -0.22 0.13 0.11 -0.02 0.02 -0.01 17 6 0.11 -0.05 0.00 -0.22 -0.13 0.11 0.02 0.02 0.01 18 1 0.00 0.37 0.00 0.28 0.00 -0.25 0.00 0.11 0.00 19 1 -0.39 -0.01 0.00 -0.27 0.19 0.13 -0.13 0.05 -0.01 20 1 0.39 -0.01 0.00 -0.27 -0.19 0.13 0.13 0.05 0.01 21 1 0.00 0.16 0.00 0.18 0.00 -0.19 0.00 0.03 0.00 22 8 -0.05 -0.11 0.04 0.05 -0.15 0.01 -0.02 -0.04 0.01 23 8 0.05 -0.11 -0.04 0.05 0.15 0.01 0.02 -0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6204 1055.8820 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7102 7.1455 8.9827 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 6 0.03 -0.09 0.08 -0.03 0.00 -0.01 -0.01 -0.01 0.05 3 6 -0.10 0.21 0.05 0.16 0.00 0.02 0.04 0.05 -0.12 4 6 0.10 0.21 -0.05 0.16 0.00 0.02 0.04 -0.05 -0.12 5 1 0.04 -0.18 -0.01 0.13 -0.02 0.02 0.04 0.26 -0.10 6 1 -0.04 -0.18 0.01 0.13 0.02 0.02 0.04 -0.26 -0.10 7 1 -0.26 0.22 0.16 0.14 0.00 0.06 0.15 0.04 -0.12 8 1 0.26 0.22 -0.16 0.14 0.00 0.06 0.15 -0.04 -0.12 9 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 -0.04 0.15 0.03 10 1 0.05 0.02 0.04 -0.17 0.37 0.12 -0.06 0.05 -0.02 11 1 -0.25 0.01 0.15 0.06 -0.07 0.01 -0.21 0.45 0.08 12 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 -0.04 -0.15 0.03 13 1 0.25 0.01 -0.15 0.06 0.07 0.01 -0.21 -0.45 0.08 14 1 -0.05 0.02 -0.04 -0.17 -0.37 0.12 -0.06 -0.05 -0.02 15 6 0.00 -0.02 0.00 0.05 0.00 -0.06 0.01 0.00 0.00 16 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 0.06 0.11 0.05 17 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 0.06 -0.11 0.05 18 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 -0.05 19 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 -0.01 0.22 0.09 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 -0.01 -0.22 0.09 21 1 0.00 -0.08 0.00 0.13 0.00 -0.07 -0.04 0.00 0.00 22 8 -0.04 0.04 0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 23 8 0.04 0.04 -0.01 0.02 0.02 0.00 -0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1108.6991 1114.8397 1140.4470 Red. masses -- 6.9741 1.7387 2.7903 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0125 0.1834 165.7600 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 6 -0.03 0.00 -0.03 0.01 0.03 0.01 0.01 0.00 0.00 3 6 0.06 -0.02 -0.01 -0.03 -0.01 -0.11 -0.03 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 -0.02 0.07 -0.02 0.01 0.18 -0.11 -0.02 0.03 -0.02 6 1 0.02 0.07 0.02 -0.01 0.18 0.11 -0.02 -0.03 -0.02 7 1 0.25 -0.02 0.03 -0.17 -0.02 -0.44 0.23 0.00 0.19 8 1 -0.25 -0.02 -0.03 0.17 -0.02 0.44 0.23 0.00 0.19 9 6 -0.01 -0.02 0.00 -0.05 0.00 -0.11 0.01 0.00 -0.01 10 1 0.00 -0.05 -0.01 0.26 0.10 -0.05 0.03 -0.02 -0.02 11 1 -0.04 0.04 0.01 -0.17 -0.13 0.18 -0.07 0.14 0.03 12 6 0.01 -0.02 0.00 0.05 0.00 0.11 0.01 0.00 -0.01 13 1 0.04 0.04 -0.01 0.17 -0.13 -0.18 -0.07 -0.14 0.03 14 1 0.00 -0.05 0.01 -0.26 0.10 0.05 0.03 0.02 -0.02 15 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 0.24 16 6 0.37 0.03 -0.19 -0.02 -0.03 -0.05 -0.10 0.05 0.03 17 6 -0.37 0.03 0.19 0.02 -0.03 0.05 -0.10 -0.05 0.03 18 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 -0.34 19 1 0.23 0.23 -0.11 -0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 0.23 0.11 0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 0.27 22 8 -0.18 -0.08 0.11 0.00 0.00 0.02 0.11 0.05 -0.11 23 8 0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 -0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8559 1175.9761 1195.8849 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5711 14.4121 112.9430 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 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 4 6 0.00 0.02 0.00 0.04 0.00 -0.01 -0.05 0.00 0.01 5 1 0.02 0.49 -0.31 0.02 0.10 -0.05 -0.03 -0.10 0.05 6 1 0.02 -0.49 -0.31 0.02 -0.10 -0.05 -0.03 0.10 0.05 7 1 -0.07 -0.01 0.30 -0.29 0.00 -0.16 0.30 0.01 0.17 8 1 -0.07 0.01 0.30 -0.29 0.00 -0.16 0.30 -0.01 0.17 9 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.02 10 1 0.07 -0.13 -0.04 -0.04 0.03 0.03 -0.03 0.05 0.01 11 1 0.06 -0.09 -0.03 0.16 -0.23 -0.08 -0.13 0.19 0.06 12 6 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.02 13 1 0.06 0.09 -0.03 0.16 0.23 -0.08 -0.13 -0.19 0.06 14 1 0.07 0.13 -0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 15 6 0.00 0.00 -0.02 0.12 0.00 0.06 0.13 0.00 0.00 16 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.08 -0.02 -0.04 17 6 0.01 0.00 0.00 0.00 0.01 0.01 0.08 0.02 -0.04 18 1 -0.02 0.00 0.04 0.27 0.00 -0.45 0.22 0.00 -0.32 19 1 -0.05 -0.15 -0.07 -0.02 0.18 0.09 -0.03 -0.36 -0.18 20 1 -0.05 0.15 -0.07 -0.02 -0.18 0.09 -0.03 0.36 -0.18 21 1 0.05 0.00 -0.02 -0.41 0.00 0.12 -0.27 0.00 0.06 22 8 -0.01 -0.01 0.01 -0.04 0.01 -0.02 -0.09 -0.01 0.03 23 8 -0.01 0.01 0.01 -0.04 -0.01 -0.02 -0.09 0.01 0.03 34 35 36 A A A Frequencies -- 1212.2296 1223.0187 1262.4161 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 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 6 0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.07 -0.02 0.02 0.00 0.00 0.00 0.07 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 -0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 6 1 -0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 7 1 0.21 -0.04 -0.30 -0.01 0.00 -0.04 -0.42 0.00 -0.14 8 1 0.21 0.04 -0.30 0.01 0.00 0.04 0.42 0.00 0.14 9 6 0.05 -0.03 0.01 0.00 0.00 0.00 0.06 0.01 0.04 10 1 -0.30 0.40 0.15 0.00 0.01 0.00 0.06 -0.30 -0.08 11 1 0.10 -0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 12 6 0.05 0.03 0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 13 1 0.10 0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 14 1 -0.30 -0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 0.08 15 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.03 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 18 1 -0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 0.02 -0.02 -0.01 -0.01 -0.09 -0.03 0.10 -0.17 -0.03 20 1 0.02 0.02 -0.01 0.01 -0.09 0.03 -0.10 -0.17 0.03 21 1 0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 22 8 0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 23 8 0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1271.8314 1284.1747 1326.5213 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 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 3 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 0.01 0.04 5 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 1 -0.14 0.06 0.22 -0.38 0.02 0.26 -0.20 0.02 0.13 8 1 -0.14 -0.06 0.22 0.38 0.02 -0.26 0.20 0.02 -0.13 9 6 0.01 0.01 0.04 0.04 -0.01 -0.06 -0.01 0.03 0.01 10 1 -0.15 0.10 0.06 -0.17 0.42 0.09 0.13 -0.18 -0.06 11 1 0.27 -0.32 -0.14 0.11 -0.19 -0.02 0.01 0.01 -0.01 12 6 0.01 -0.01 0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 13 1 0.27 0.32 -0.14 -0.11 -0.19 0.02 -0.01 0.01 0.01 14 1 -0.15 -0.10 0.06 0.17 0.42 -0.09 -0.13 -0.18 0.06 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.04 0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 -0.07 17 6 0.04 -0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 0.07 18 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 19 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 0.20 20 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 -0.20 21 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 23 8 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1344.2452 1357.9293 1359.2494 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2700 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 6 0.00 0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 3 6 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 -0.10 4 6 0.01 0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 0.10 5 1 -0.01 -0.26 0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 6 1 0.01 -0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 0.10 7 1 0.09 0.00 -0.26 0.22 0.01 -0.13 0.19 0.03 0.42 8 1 -0.09 0.00 0.26 0.22 -0.01 -0.13 -0.19 0.03 -0.42 9 6 0.06 -0.07 -0.03 -0.02 0.07 0.01 0.04 -0.04 -0.02 10 1 -0.20 0.27 0.09 0.15 -0.16 -0.07 0.01 0.00 0.00 11 1 -0.20 0.31 0.11 0.19 -0.20 -0.12 -0.20 0.33 0.11 12 6 -0.06 -0.07 0.03 -0.02 -0.07 0.01 -0.04 -0.04 0.02 13 1 0.20 0.31 -0.11 0.19 0.20 -0.12 0.20 0.33 -0.11 14 1 0.20 0.27 -0.09 0.15 0.16 -0.07 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.03 -0.01 -0.04 0.03 -0.01 -0.05 0.02 -0.03 17 6 -0.01 -0.03 0.01 -0.04 -0.03 -0.01 0.05 0.02 0.03 18 1 0.00 -0.06 0.00 0.02 0.00 -0.02 0.00 0.16 0.00 19 1 -0.10 0.16 0.06 0.52 -0.11 -0.03 0.24 -0.09 -0.05 20 1 0.10 0.16 -0.06 0.52 0.11 -0.03 -0.24 -0.09 0.05 21 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 22 8 0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 23 8 -0.01 0.01 0.01 -0.01 0.02 0.02 0.01 -0.01 -0.02 43 44 45 A A A Frequencies -- 1369.1233 1377.1697 1416.8266 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 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 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 6 -0.01 -0.02 0.02 0.06 0.00 0.02 -0.01 0.04 0.11 4 6 0.01 -0.02 -0.02 0.06 0.00 0.02 -0.01 -0.04 0.11 5 1 -0.02 -0.31 0.19 0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 -0.31 -0.19 0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 1 -0.01 -0.02 -0.13 -0.41 0.00 -0.13 -0.01 0.03 -0.41 8 1 0.01 -0.02 0.13 -0.41 0.00 -0.13 -0.01 -0.03 -0.41 9 6 -0.02 0.02 0.01 0.01 -0.05 -0.01 -0.02 0.05 -0.01 10 1 0.04 -0.05 -0.01 -0.08 0.10 0.05 0.16 -0.20 -0.09 11 1 0.07 -0.11 -0.05 -0.17 0.18 0.09 0.03 -0.07 0.01 12 6 0.02 0.02 -0.01 0.01 0.05 -0.01 -0.02 -0.05 -0.01 13 1 -0.07 -0.11 0.05 -0.17 -0.18 0.09 0.03 0.07 0.01 14 1 -0.04 -0.05 0.01 -0.08 -0.10 0.05 0.16 0.20 -0.09 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.05 0.00 -0.02 -0.03 0.10 -0.01 0.04 0.06 0.00 17 6 0.05 0.00 0.02 -0.03 -0.10 -0.01 0.04 -0.06 0.00 18 1 0.00 0.20 0.00 -0.01 0.00 0.01 -0.03 0.00 0.05 19 1 0.53 -0.02 0.02 0.31 -0.29 -0.16 -0.42 -0.18 -0.13 20 1 -0.53 -0.02 -0.02 0.31 0.29 -0.16 -0.42 0.18 -0.13 21 1 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 22 8 -0.03 -0.02 0.03 -0.01 -0.02 0.02 0.01 0.00 -0.01 23 8 0.03 -0.02 -0.03 -0.01 0.02 0.02 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9337 1457.1105 1517.7676 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 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.04 0.09 0.01 0.00 -0.01 0.01 -0.01 -0.01 4 6 0.01 0.04 -0.09 -0.01 0.00 0.01 -0.01 -0.01 0.01 5 1 0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 6 1 -0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 7 1 0.00 0.04 -0.23 -0.04 0.00 -0.01 -0.01 -0.01 0.01 8 1 0.00 0.04 0.23 0.04 0.00 0.01 0.01 -0.01 -0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 10 1 -0.08 0.19 0.07 -0.01 -0.02 -0.01 0.42 0.24 0.13 11 1 -0.01 0.07 -0.04 -0.02 0.00 0.03 0.13 0.24 -0.41 12 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 13 1 0.01 0.07 0.04 0.02 0.00 -0.03 -0.13 0.24 0.41 14 1 0.08 0.19 -0.07 0.01 -0.02 0.01 -0.42 0.24 -0.13 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 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 6 0.04 -0.04 0.01 -0.05 -0.02 0.01 -0.01 0.00 0.00 18 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 19 1 0.35 0.18 0.10 -0.21 0.08 0.01 -0.04 -0.01 -0.01 20 1 -0.35 0.18 -0.10 0.21 0.08 -0.01 0.04 -0.01 0.01 21 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 22 8 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8576 1580.6843 1693.7266 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5874 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 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 0.41 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 0.41 7 1 -0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 0.07 0.28 8 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 -0.07 0.28 9 6 -0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 0.42 0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 11 1 0.12 0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 12 6 -0.04 0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.12 -0.24 -0.41 0.00 0.00 0.00 0.03 0.00 -0.06 14 1 0.42 -0.24 0.14 -0.01 0.00 0.00 0.07 0.00 0.01 15 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 18 1 0.00 0.00 0.01 -0.16 0.00 0.69 -0.01 0.00 0.05 19 1 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.05 -0.02 -0.01 20 1 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.05 0.02 -0.01 21 1 -0.01 0.00 0.00 -0.70 0.00 0.05 -0.04 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0918 3042.4291 3046.0025 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8710 5.8888 IR Inten -- 105.7855 1.1465 32.8085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.03 10 1 0.00 0.00 0.00 0.02 0.17 -0.46 -0.02 -0.15 0.42 11 1 0.00 0.00 0.00 0.13 0.06 0.10 -0.14 -0.06 -0.10 12 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 13 1 0.00 0.00 0.00 -0.13 0.06 -0.10 0.14 -0.06 0.10 14 1 0.00 0.00 0.00 -0.02 0.17 0.46 0.02 -0.15 -0.42 15 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.04 -0.04 -0.18 0.44 -0.03 -0.19 0.47 20 1 0.00 -0.01 -0.04 0.04 -0.18 -0.44 0.03 -0.19 -0.47 21 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9045 3061.7881 3075.8387 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9060 5.9611 6.1612 IR Inten -- 6.0216 102.5417 88.4818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 8 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 9 6 0.02 0.02 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 10 1 -0.02 -0.18 0.49 0.01 0.12 -0.33 0.00 -0.01 0.02 11 1 -0.18 -0.07 -0.12 0.15 0.06 0.10 -0.02 -0.01 -0.01 12 6 0.02 -0.02 -0.03 -0.01 0.02 0.02 0.00 0.00 0.00 13 1 -0.18 0.07 -0.12 0.15 -0.06 0.10 -0.02 0.01 -0.01 14 1 -0.02 0.18 0.49 0.01 -0.12 -0.33 0.00 0.01 0.02 15 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 -0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 -0.01 18 1 0.06 0.00 0.02 0.16 0.00 0.04 0.89 0.00 0.25 19 1 0.03 0.16 -0.37 0.04 0.21 -0.50 -0.01 -0.05 0.12 20 1 0.03 -0.16 -0.37 0.04 -0.21 -0.50 -0.01 0.05 0.12 21 1 0.00 0.00 0.05 0.01 0.00 0.10 0.02 0.00 0.31 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4883 3098.4032 3099.9984 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4511 68.3966 10.5908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 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 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 1 0.00 0.30 -0.01 0.01 0.63 -0.02 0.01 0.68 -0.02 8 1 0.00 0.30 0.01 -0.01 0.63 0.02 0.01 -0.68 -0.02 9 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 -0.01 10 1 0.02 0.08 -0.22 0.00 -0.02 0.05 -0.01 -0.04 0.12 11 1 -0.47 -0.21 -0.30 0.24 0.10 0.15 0.03 0.01 0.02 12 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.01 13 1 0.47 -0.21 0.30 -0.24 0.10 -0.15 0.03 -0.01 0.02 14 1 -0.02 0.08 0.22 0.00 -0.02 -0.05 -0.01 0.04 0.12 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 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.01 19 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2465 3185.5565 3207.7026 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5173 7.6400 26.1226 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 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 -0.04 0.39 0.58 -0.04 0.40 0.58 6 1 0.00 0.01 -0.01 0.04 0.39 -0.58 -0.04 -0.40 0.58 7 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 8 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.10 0.26 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 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 -0.23 0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 0.26 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379241552.736201703.80645 X 0.99968 0.00000 -0.02522 Y 0.00000 1.00000 0.00000 Z 0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.45 2183.73 2211.19 2274.25 2436.89 4340.92 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150365D-76 -76.822852 -176.891153 Total V=0 0.147904D+16 15.169980 34.930170 Vib (Bot) 0.372515D-90 -90.428856 -208.220135 Vib (Bot) 1 0.251038D+01 0.399739 0.920433 Vib (Bot) 2 0.111670D+01 0.047935 0.110374 Vib (Bot) 3 0.891769D+00 -0.049747 -0.114548 Vib (Bot) 4 0.885547D+00 -0.052789 -0.121550 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366417D+02 1.563976 3.601188 Vib (V=0) 1 0.305969D+01 0.485677 1.118313 Vib (V=0) 2 0.172352D+01 0.236417 0.544370 Vib (V=0) 3 0.152238D+01 0.182522 0.420272 Vib (V=0) 4 0.151695D+01 0.180972 0.416704 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001259 -0.000043712 0.000021212 2 6 -0.000001269 0.000043724 0.000021219 3 6 -0.000002231 -0.000024255 -0.000058771 4 6 -0.000002195 0.000024247 -0.000058755 5 1 -0.000001167 0.000010966 0.000005542 6 1 -0.000001171 -0.000010972 0.000005542 7 1 -0.000002359 0.000015231 0.000005306 8 1 -0.000002363 -0.000015229 0.000005306 9 6 0.000011526 0.000032034 0.000011006 10 1 -0.000003095 -0.000002685 0.000004518 11 1 -0.000009693 -0.000003246 -0.000003577 12 6 0.000011539 -0.000032030 0.000010994 13 1 -0.000009697 0.000003244 -0.000003568 14 1 -0.000003088 0.000002689 0.000004519 15 6 0.000005057 -0.000000004 -0.000062023 16 6 0.000055623 -0.000081961 -0.000014243 17 6 0.000055682 0.000081966 -0.000014257 18 1 -0.000015893 0.000000003 0.000024720 19 1 0.000008422 -0.000006925 0.000005070 20 1 0.000008420 0.000006924 0.000005076 21 1 -0.000010292 0.000000000 -0.000002413 22 8 -0.000045234 -0.000012197 0.000043779 23 8 -0.000045261 0.000012188 0.000043798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081966 RMS 0.000026899 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066675 RMS 0.000011596 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= 64.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015214 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 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 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 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 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 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R18 2.07821 0.00000 0.00000 0.00003 0.00003 2.07824 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 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 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 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 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A20 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A21 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A23 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 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 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A33 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A34 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A35 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D3 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D6 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D7 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D8 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D9 2.13453 0.00000 0.00000 -0.00006 -0.00006 2.13448 D10 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D11 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D12 1.00791 0.00001 0.00000 0.00007 0.00007 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 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 D16 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D17 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D18 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D19 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D20 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D21 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D22 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D23 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D24 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D25 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D26 0.94626 0.00000 0.00000 0.00003 0.00003 0.94628 D27 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D28 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D29 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D30 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D31 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D32 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D33 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D34 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D35 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D36 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D37 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D38 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D39 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D40 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D41 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D42 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D43 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D44 -0.94626 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D45 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D46 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D47 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D48 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D49 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D50 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D51 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D52 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D55 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D56 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D57 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D62 -2.43388 -0.00001 0.00000 0.00037 0.00037 -2.43351 D63 1.73776 0.00000 0.00000 0.00063 0.00063 1.73839 D64 -0.37486 0.00001 0.00000 0.00068 0.00068 -0.37417 D65 2.43388 0.00001 0.00000 -0.00037 -0.00037 2.43351 D66 -1.73776 0.00000 0.00000 -0.00063 -0.00063 -1.73839 D67 0.37486 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D70 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D71 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D74 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D75 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -1.86415 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D78 0.22451 0.00000 0.00000 -0.00041 -0.00041 0.22410 D79 2.30602 -0.00001 0.00000 -0.00039 -0.00039 2.30562 D80 1.86415 0.00001 0.00000 0.00047 0.00047 1.86462 D81 -0.22451 0.00000 0.00000 0.00041 0.00041 -0.22410 D82 -2.30602 0.00001 0.00000 0.00039 0.00039 -2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001294 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-6.112363D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0974 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.0472 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.5825 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.2597 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8345 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.069 -DE/DX = 0.0 ! ! A11 A(7,3,17) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,17) 106.0767 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.2597 -DE/DX = 0.0 ! ! A15 A(1,4,16) 108.8345 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,16) 106.0767 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.5384 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2239 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.3728 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8462 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.98 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8462 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8076 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8076 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5275 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5275 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0348 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3556 -DE/DX = 0.0 ! ! A39 A(4,16,22) 113.7506 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2744 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3556 -DE/DX = 0.0 ! ! A45 A(3,17,23) 113.7506 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2744 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7575 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7575 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9498 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9498 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.0752 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.7489 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 57.1265 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.8761 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 122.2998 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -122.8247 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0752 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7489 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -57.1265 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.8761 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -122.2998 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 122.8247 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9377 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3722 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7878 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.1495 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.5406 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 61.971 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -176.3906 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -59.7005 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 54.2164 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 177.2902 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -62.8135 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 177.8496 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -59.0767 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 60.8196 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -62.068 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 61.0057 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.098 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.3722 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9377 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7007 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.5406 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.1495 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7879 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 59.7006 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 176.3907 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -61.971 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -54.2164 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) -177.2902 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 62.8135 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -177.8495 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 59.0767 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -60.8196 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 62.068 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -61.0057 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.098 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.5731 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.8796 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.8797 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5472 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.5731 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -118.5473 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -139.451 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 99.5661 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) -21.4776 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 139.451 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -99.5661 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) 21.4776 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -121.4961 -DE/DX = 0.0 ! ! D70 D(4,16,17,23) 122.4585 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 121.4961 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) -116.0454 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) -122.4585 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) 116.0454 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(4,16,22,15) -106.8082 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) 12.8634 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) 132.1251 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) 106.8082 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) -12.8634 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) -132.1251 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C9H12O2|ZL8215|30- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,0.6279348641,0.6693725643,1.487 1434593|C,0.6279357415,-0.669376284,1.4871413231|C,0.7331343497,-1.294 5548413,0.115547068|C,0.7331328476,1.294555648,0.1155511964|H,0.558294 0397,1.2777605169,2.384819254|H,0.5582957338,-1.2777671449,2.384815205 5|H,0.7141712542,-2.3878029926,0.1496074008|H,0.7141685713,2.387803664 4,0.149615051|C,2.0391039106,0.7779915578,-0.5572698681|H,2.1039074909 ,1.1685332347,-1.5808285312|H,2.9038611145,1.1697385392,-0.0133354564| C,2.0391046325,-0.7779871413,-0.5572726413|H,2.9038625369,-1.169735266 5,-0.0133401739|H,2.1039079843,-1.1685251012,-1.5808327447|C,-2.343528 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seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 17:28:21 2017.