Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5748. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\product_q2_631G_llt15.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60033 -0.67072 1.46969 C -0.60032 0.67065 1.46972 C -0.72391 1.30237 0.09899 C -0.72392 -1.30238 0.09893 H -0.52218 -1.30964 2.33465 H -0.52216 1.30953 2.33471 H -0.70691 2.40844 0.14468 H -0.70695 -2.40844 0.14457 C -2.04028 -0.77324 -0.53638 H -2.15657 -1.16534 -1.56047 H -2.90164 -1.15585 0.03936 C -2.04028 0.77329 -0.53633 H -2.90162 1.15586 0.03946 H -2.1566 1.16546 -1.56039 C 2.3254 0. 0.33506 H 3.38832 -0.00001 0.05858 H 2.10697 0. 1.41226 O 1.72244 -1.15207 -0.28328 O 1.72246 1.15207 -0.28329 C 0.42769 -0.77933 -0.80263 H 0.40482 -1.23374 -1.81084 C 0.42769 0.77935 -0.8026 H 0.40479 1.23379 -1.8108 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) 1.5143 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5143 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1071 estimate D2E/DX2 ! ! R7 R(3,12) 1.5545 estimate D2E/DX2 ! ! R8 R(3,22) 1.5533 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5545 estimate D2E/DX2 ! ! R11 R(4,20) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.1027 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) 1.1027 estimate D2E/DX2 ! ! R17 R(15,16) 1.0983 estimate D2E/DX2 ! ! R18 R(15,17) 1.0991 estimate D2E/DX2 ! ! R19 R(15,18) 1.4399 estimate D2E/DX2 ! ! R20 R(15,19) 1.4398 estimate D2E/DX2 ! ! R21 R(18,20) 1.444 estimate D2E/DX2 ! ! R22 R(19,22) 1.444 estimate D2E/DX2 ! ! R23 R(20,21) 1.1061 estimate D2E/DX2 ! ! R24 R(20,22) 1.5587 estimate D2E/DX2 ! ! R25 R(22,23) 1.1061 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6539 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.3394 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.0067 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6539 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3393 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.0067 estimate D2E/DX2 ! ! A7 A(2,3,7) 112.2189 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.2815 estimate D2E/DX2 ! ! A9 A(2,3,22) 108.9312 estimate D2E/DX2 ! ! A10 A(7,3,12) 111.7095 estimate D2E/DX2 ! ! A11 A(7,3,22) 110.4246 estimate D2E/DX2 ! ! A12 A(12,3,22) 106.0216 estimate D2E/DX2 ! ! A13 A(1,4,8) 112.219 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.282 estimate D2E/DX2 ! ! A15 A(1,4,20) 108.9305 estimate D2E/DX2 ! ! A16 A(8,4,9) 111.7091 estimate D2E/DX2 ! ! A17 A(8,4,20) 110.4249 estimate D2E/DX2 ! ! A18 A(9,4,20) 106.0216 estimate D2E/DX2 ! ! A19 A(4,9,10) 110.3538 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.2362 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.9001 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1818 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.8301 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2681 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.8999 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.2359 estimate D2E/DX2 ! ! A27 A(3,12,14) 110.3542 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.268 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8303 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1817 estimate D2E/DX2 ! ! A31 A(16,15,17) 116.0433 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.2874 estimate D2E/DX2 ! ! A33 A(16,15,19) 107.2872 estimate D2E/DX2 ! ! A34 A(17,15,18) 109.7342 estimate D2E/DX2 ! ! A35 A(17,15,19) 109.7349 estimate D2E/DX2 ! ! A36 A(18,15,19) 106.2857 estimate D2E/DX2 ! ! A37 A(15,18,20) 108.8687 estimate D2E/DX2 ! ! A38 A(15,19,22) 108.8687 estimate D2E/DX2 ! ! A39 A(4,20,18) 111.6609 estimate D2E/DX2 ! ! A40 A(4,20,21) 112.0481 estimate D2E/DX2 ! ! A41 A(4,20,22) 109.6781 estimate D2E/DX2 ! ! A42 A(18,20,21) 103.9057 estimate D2E/DX2 ! ! A43 A(18,20,22) 104.9594 estimate D2E/DX2 ! ! A44 A(21,20,22) 114.2567 estimate D2E/DX2 ! ! A45 A(3,22,19) 111.6619 estimate D2E/DX2 ! ! A46 A(3,22,20) 109.6782 estimate D2E/DX2 ! ! A47 A(3,22,23) 112.0475 estimate D2E/DX2 ! ! A48 A(19,22,20) 104.9591 estimate D2E/DX2 ! ! A49 A(19,22,23) 103.9055 estimate D2E/DX2 ! ! A50 A(20,22,23) 114.2569 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.9892 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.9893 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0003 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.284 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.6543 estimate D2E/DX2 ! ! D7 D(2,1,4,20) 56.694 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.7063 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 122.3553 estimate D2E/DX2 ! ! D10 D(5,1,4,20) -123.2963 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -179.2833 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.655 estimate D2E/DX2 ! ! D13 D(1,2,3,22) -56.6933 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.7066 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -122.3551 estimate D2E/DX2 ! ! D16 D(6,2,3,22) 123.2966 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7454 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.353 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -177.2702 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.1208 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -57.0225 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.3544 estimate D2E/DX2 ! ! D23 D(22,3,12,9) 61.5397 estimate D2E/DX2 ! ! D24 D(22,3,12,13) -177.362 estimate D2E/DX2 ! ! D25 D(22,3,12,14) -60.9851 estimate D2E/DX2 ! ! D26 D(2,3,22,19) -62.1421 estimate D2E/DX2 ! ! D27 D(2,3,22,20) 53.7713 estimate D2E/DX2 ! ! D28 D(2,3,22,23) -178.2356 estimate D2E/DX2 ! ! D29 D(7,3,22,19) 61.5212 estimate D2E/DX2 ! ! D30 D(7,3,22,20) 177.4345 estimate D2E/DX2 ! ! D31 D(7,3,22,23) -54.5724 estimate D2E/DX2 ! ! D32 D(12,3,22,19) -177.3076 estimate D2E/DX2 ! ! D33 D(12,3,22,20) -61.3942 estimate D2E/DX2 ! ! D34 D(12,3,22,23) 66.5989 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 177.2681 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -66.355 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7437 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.3562 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 57.0207 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.1194 estimate D2E/DX2 ! ! D41 D(20,4,9,10) 60.9835 estimate D2E/DX2 ! ! D42 D(20,4,9,11) 177.3604 estimate D2E/DX2 ! ! D43 D(20,4,9,12) -61.5409 estimate D2E/DX2 ! ! D44 D(1,4,20,18) 62.14 estimate D2E/DX2 ! ! D45 D(1,4,20,21) 178.2335 estimate D2E/DX2 ! ! D46 D(1,4,20,22) -53.7731 estimate D2E/DX2 ! ! D47 D(8,4,20,18) -61.5232 estimate D2E/DX2 ! ! D48 D(8,4,20,21) 54.5704 estimate D2E/DX2 ! ! D49 D(8,4,20,22) -177.4363 estimate D2E/DX2 ! ! D50 D(9,4,20,18) 177.3058 estimate D2E/DX2 ! ! D51 D(9,4,20,21) -66.6006 estimate D2E/DX2 ! ! D52 D(9,4,20,22) 61.3927 estimate D2E/DX2 ! ! D53 D(4,9,12,3) 0.0011 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -120.4753 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 122.2438 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -122.2412 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.2825 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0016 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 120.4779 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0015 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.2793 estimate D2E/DX2 ! ! D62 D(16,15,18,20) -138.9275 estimate D2E/DX2 ! ! D63 D(17,15,18,20) 94.1913 estimate D2E/DX2 ! ! D64 D(19,15,18,20) -24.3984 estimate D2E/DX2 ! ! D65 D(16,15,19,22) 138.9292 estimate D2E/DX2 ! ! D66 D(17,15,19,22) -94.1893 estimate D2E/DX2 ! ! D67 D(18,15,19,22) 24.4 estimate D2E/DX2 ! ! D68 D(15,18,20,4) -103.9014 estimate D2E/DX2 ! ! D69 D(15,18,20,21) 135.1392 estimate D2E/DX2 ! ! D70 D(15,18,20,22) 14.8591 estimate D2E/DX2 ! ! D71 D(15,19,22,3) 103.898 estimate D2E/DX2 ! ! D72 D(15,19,22,20) -14.8628 estimate D2E/DX2 ! ! D73 D(15,19,22,23) -135.1429 estimate D2E/DX2 ! ! D74 D(4,20,22,3) 0.0012 estimate D2E/DX2 ! ! D75 D(4,20,22,19) 120.089 estimate D2E/DX2 ! ! D76 D(4,20,22,23) -126.755 estimate D2E/DX2 ! ! D77 D(18,20,22,3) -120.0856 estimate D2E/DX2 ! ! D78 D(18,20,22,19) 0.0022 estimate D2E/DX2 ! ! D79 D(18,20,22,23) 113.1583 estimate D2E/DX2 ! ! D80 D(21,20,22,3) 126.758 estimate D2E/DX2 ! ! D81 D(21,20,22,19) -113.1542 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.0019 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 -0.600326 -0.670721 1.469691 2 6 0 -0.600319 0.670652 1.469722 3 6 0 -0.723905 1.302373 0.098993 4 6 0 -0.723924 -1.302377 0.098932 5 1 0 -0.522178 -1.309637 2.334652 6 1 0 -0.522160 1.309527 2.334713 7 1 0 -0.706909 2.408435 0.144683 8 1 0 -0.706953 -2.408441 0.144569 9 6 0 -2.040281 -0.773240 -0.536376 10 1 0 -2.156572 -1.165340 -1.560474 11 1 0 -2.901642 -1.155853 0.039359 12 6 0 -2.040278 0.773285 -0.536326 13 1 0 -2.901623 1.155862 0.039457 14 1 0 -2.156596 1.165455 -1.560394 15 6 0 2.325403 0.000000 0.335059 16 1 0 3.388316 -0.000009 0.058579 17 1 0 2.106971 0.000003 1.412257 18 8 0 1.722443 -1.152074 -0.283276 19 8 0 1.722463 1.152072 -0.283294 20 6 0 0.427690 -0.779327 -0.802626 21 1 0 0.404819 -1.233735 -1.810837 22 6 0 0.427690 0.779348 -0.802604 23 1 0 0.404786 1.233788 -1.810801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341373 0.000000 3 C 2.405657 1.514346 0.000000 4 C 1.514347 2.405657 2.604750 0.000000 5 H 1.078183 2.162349 3.444047 2.244816 0.000000 6 H 2.162349 1.078183 2.244815 3.444048 2.619164 7 H 3.353835 2.187917 1.107136 3.711133 4.319045 8 H 2.187919 3.353836 3.711133 1.107135 2.457229 9 C 2.471495 2.860550 2.538643 1.554477 3.291680 10 H 3.442158 3.869739 3.300905 2.196563 4.226591 11 H 2.752682 3.267743 3.284657 2.183455 3.309663 12 C 2.860545 2.471486 1.554478 2.538644 3.858200 13 H 3.267712 2.752651 2.183453 3.284638 4.124120 14 H 3.869746 3.442155 2.196569 3.300925 4.895793 15 C 3.208917 3.208907 3.324181 3.324205 3.717827 16 H 4.283732 4.283727 4.313722 4.313735 4.710371 17 H 2.789736 2.789712 3.381522 3.381565 3.078700 18 O 2.949551 3.433738 3.486411 2.480602 3.452057 19 O 3.433785 2.949601 2.480615 3.486435 4.236988 20 C 2.496405 2.884928 2.544123 1.553256 3.320541 21 H 3.476948 3.924164 3.369468 2.219457 4.248548 22 C 2.884934 2.496414 1.553256 2.544123 3.886963 23 H 3.924160 3.476951 2.219450 3.369451 4.951066 6 7 8 9 10 6 H 0.000000 7 H 2.457227 0.000000 8 H 4.319047 4.816876 0.000000 9 C 3.858207 3.516359 2.217055 0.000000 10 H 4.895789 4.216746 2.560052 1.102743 0.000000 11 H 4.124158 4.187134 2.529171 1.104448 1.764847 12 C 3.291672 2.217061 3.516355 1.546525 2.195602 13 H 3.309631 2.529186 4.187109 2.189732 2.915966 14 H 4.226582 2.560055 4.216764 2.195605 2.330795 15 C 3.717807 3.877076 3.877120 4.518462 5.003915 16 H 4.710360 4.751724 4.751754 5.515571 5.892802 17 H 3.078654 3.914743 3.914818 4.647018 5.326627 18 O 4.236931 4.331527 2.768298 3.790207 4.083891 19 O 3.452113 2.768296 4.331556 4.234279 4.695583 20 C 3.886955 3.513764 2.199683 2.482299 2.720616 21 H 4.951066 4.280818 2.537634 2.795500 2.574506 22 C 3.320552 2.199680 3.513766 2.927847 3.321835 23 H 4.248559 2.537633 4.280802 3.410377 3.518385 11 12 13 14 15 11 H 0.000000 12 C 2.189734 0.000000 13 H 2.311715 1.104448 0.000000 14 H 2.915952 1.102743 1.764846 0.000000 15 C 5.361477 4.518457 5.361455 5.003933 0.000000 16 H 6.395304 5.515571 6.395290 5.892829 1.098283 17 H 5.320438 4.647001 5.320395 5.326625 1.099121 18 O 4.635328 4.234278 5.178099 4.695627 1.439852 19 O 5.178124 3.790214 4.635338 4.083903 1.439850 20 C 3.454730 2.927864 3.941876 3.321886 2.345846 21 H 3.789720 3.410426 4.479545 3.518477 3.132988 22 C 3.941872 2.482299 3.454729 2.720636 2.345842 23 H 4.479502 2.795476 3.789705 2.574500 3.133005 16 17 18 19 20 16 H 0.000000 17 H 1.863945 0.000000 18 O 2.054082 2.085659 0.000000 19 O 2.054077 2.085666 2.304146 0.000000 20 C 3.180301 2.886702 1.443970 2.382529 0.000000 21 H 3.730690 3.848086 2.018971 3.124364 1.106119 22 C 3.180305 2.886689 2.382536 1.443968 1.558675 23 H 3.730722 3.848086 3.124402 2.018967 2.251571 21 22 23 21 H 0.000000 22 C 2.251568 0.000000 23 H 2.467523 1.106120 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 -0.600326 -0.670721 1.469691 2 6 0 -0.600319 0.670652 1.469722 3 6 0 -0.723905 1.302373 0.098993 4 6 0 -0.723924 -1.302377 0.098932 5 1 0 -0.522178 -1.309637 2.334652 6 1 0 -0.522160 1.309527 2.334713 7 1 0 -0.706909 2.408435 0.144683 8 1 0 -0.706953 -2.408441 0.144569 9 6 0 -2.040281 -0.773240 -0.536376 10 1 0 -2.156572 -1.165340 -1.560474 11 1 0 -2.901642 -1.155853 0.039359 12 6 0 -2.040278 0.773285 -0.536326 13 1 0 -2.901623 1.155862 0.039457 14 1 0 -2.156596 1.165455 -1.560394 15 6 0 2.325403 0.000000 0.335059 16 1 0 3.388316 -0.000008 0.058579 17 1 0 2.106971 0.000003 1.412257 18 8 0 1.722443 -1.152074 -0.283276 19 8 0 1.722463 1.152072 -0.283294 20 6 0 0.427690 -0.779327 -0.802626 21 1 0 0.404819 -1.233735 -1.810837 22 6 0 0.427690 0.779348 -0.802604 23 1 0 0.404786 1.233788 -1.810801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270235 1.1691472 1.0616805 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.134451691251 -1.267479111911 2.777313651285 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.134451691251 -1.267479111911 2.777313651285 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.134451691251 -1.267479111911 2.777313651285 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.134451691251 -1.267479111911 2.777313651285 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.134438864183 1.267348500138 2.777372232795 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.134438864183 1.267348500138 2.777372232795 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.134438864183 1.267348500138 2.777372232795 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.134438864183 1.267348500138 2.777372232795 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.367982746899 2.461128145584 0.187069820391 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.367982746899 2.461128145584 0.187069820391 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.367982746899 2.461128145584 0.187069820391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.367982746899 2.461128145584 0.187069820391 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.368017872985 -2.461135999056 0.186954547097 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.368017872985 -2.461135999056 0.186954547097 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.368017872985 -2.461135999056 0.186954547097 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.368017872985 -2.461135999056 0.186954547097 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.986773182410 -2.474855350467 4.411853056912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.986773182410 -2.474855350467 4.411853056912 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.986739950359 2.474647306652 4.411968330206 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.986739950359 2.474647306652 4.411968330206 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.335865292211 4.551282416657 0.273411407402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.335865292211 4.551282416657 0.273411407402 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.335947000118 -4.551294039426 0.273195978623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.335947000118 -4.551294039426 0.273195978623 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.855572254282 -1.461212375814 -1.013603582935 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.855572254282 -1.461212375814 -1.013603582935 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.855572254282 -1.461212375814 -1.013603582935 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.855572254282 -1.461212375814 -1.013603582935 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -4.075330278780 -2.202174027285 -2.948868336171 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -4.075330278780 -2.202174027285 -2.948868336171 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.483308531445 -2.184246418207 0.074377892182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.483308531445 -2.184246418207 0.074377892182 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.855567047449 1.461296331848 -1.013509096628 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.855567047449 1.461296331848 -1.013509096628 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.855567047449 1.461296331848 -1.013509096628 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.855567047449 1.461296331848 -1.013509096628 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483273317754 2.184261829083 0.074563085343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.483273317754 2.184261829083 0.074563085343 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.075376329017 2.202390194607 -2.948717158080 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -4.075376329017 2.202390194607 -2.948717158080 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.394374657273 0.000000764334 0.633169909677 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.394374657273 0.000000764334 0.633169909677 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.394374657273 0.000000764334 0.633169909677 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.394374657273 0.000000764334 0.633169909677 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.402989130359 -0.000015925435 0.110698428456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 6.402989130359 -0.000015925435 0.110698428456 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 3.981597998613 0.000006368210 2.668779120569 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 3.981597998613 0.000006368210 2.668779120569 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.254945732609 -2.177103760744 -0.535313898701 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 50 SP 3 bf 127 - 130 3.254945732609 -2.177103760744 -0.535313898701 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 51 SP 1 bf 131 - 134 3.254945732609 -2.177103760744 -0.535313898701 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.254945732609 -2.177103760744 -0.535313898701 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.254982838289 2.177101149446 -0.535347913772 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.254982838289 2.177101149446 -0.535347913772 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.254982838289 2.177101149446 -0.535347913772 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.254982838289 2.177101149446 -0.535347913772 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 0.808217041442 -1.472714400966 -1.516743165815 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 0.808217041442 -1.472714400966 -1.516743165815 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 0.808217041442 -1.472714400966 -1.516743165815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 0.808217041442 -1.472714400966 -1.516743165815 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.764997250905 -2.331421080396 -3.421985839978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.764997250905 -2.331421080396 -3.421985839978 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 0.808216575464 1.472754479210 -1.516701591840 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 0.808216575464 1.472754479210 -1.516701591840 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 0.808216575464 1.472754479210 -1.516701591840 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 0.808216575464 1.472754479210 -1.516701591840 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.764934152257 2.331521616191 -3.421917809837 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.764934152257 2.331521616191 -3.421917809837 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4230942476 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= 8.88D-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=164757679. 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) = -500.580889036 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34319 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74872 Alpha virt. eigenvalues -- 0.79250 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47813 1.48991 1.50925 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70443 Alpha virt. eigenvalues -- 1.70814 1.71074 1.74901 1.75290 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82724 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96589 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03323 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10351 2.13538 2.20953 2.22000 2.22767 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40477 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61451 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77600 2.84217 2.86886 2.89216 2.92713 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00083 4.17352 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 2 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 4 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 6 3S 0.00021 0.00021 0.00100 -0.00005 0.00293 7 3PX 0.00004 0.00002 0.00004 -0.00002 0.00005 8 3PY 0.00008 0.00006 -0.00010 0.00043 0.00226 9 3PZ -0.00007 -0.00018 -0.00053 -0.00039 -0.00102 10 4XX -0.00005 0.00000 -0.00011 -0.00009 -0.00016 11 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 12 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 13 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 16 2 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 17 2S 0.00000 -0.00006 -0.00013 -0.00027 0.00058 18 2PX 0.00004 0.00001 -0.00006 -0.00001 -0.00004 19 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 20 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 21 3S -0.00013 0.00026 0.00100 -0.00004 -0.00293 22 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 23 3PY 0.00006 -0.00008 0.00010 -0.00044 0.00226 24 3PZ 0.00001 -0.00020 -0.00053 -0.00039 0.00102 25 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 26 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 27 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 28 4XY 0.00002 0.00000 0.00001 -0.00007 0.00009 29 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 30 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 32 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 33 2PX 0.00005 0.00004 -0.00003 -0.00007 -0.00021 34 2PY -0.00002 0.00000 -0.00003 0.00004 -0.00002 35 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 36 3S 0.00013 -0.00006 -0.00135 0.00344 -0.00607 37 3PX -0.00027 -0.00029 -0.00021 0.00181 -0.00276 38 3PY 0.00005 0.00015 0.00075 -0.00049 0.00163 39 3PZ -0.00012 -0.00023 -0.00046 -0.00055 0.00019 40 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 41 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 42 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 43 4XY 0.00002 0.00002 0.00003 -0.00002 0.00008 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S -0.00001 0.00001 0.00005 0.00134 0.00133 47 2S -0.00005 0.00008 0.00020 -0.00024 -0.00047 48 2PX -0.00004 0.00006 -0.00003 -0.00007 0.00021 49 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 50 2PZ -0.00001 0.00001 0.00000 -0.00001 -0.00030 51 3S -0.00014 -0.00001 -0.00135 0.00342 0.00608 52 3PX 0.00017 -0.00036 -0.00021 0.00180 0.00276 53 3PY 0.00000 -0.00016 -0.00075 0.00048 0.00163 54 3PZ 0.00004 -0.00026 -0.00046 -0.00055 -0.00020 55 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 56 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 57 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 58 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00008 59 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 60 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 61 5 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 62 2S 0.00000 0.00009 0.00000 0.00027 0.00062 63 6 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 64 2S 0.00002 0.00008 0.00000 0.00027 -0.00062 65 7 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 66 2S -0.00004 -0.00005 -0.00021 0.00005 -0.00002 67 8 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 68 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 69 9 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 70 2S -0.00009 0.00011 -0.00005 -0.00016 -0.00019 71 2PX -0.00003 0.00003 0.00001 -0.00010 -0.00014 72 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 73 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 74 3S 0.00058 -0.00058 0.00020 0.00045 0.00042 75 3PX 0.00039 -0.00032 0.00024 0.00040 0.00083 76 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 77 3PZ -0.00011 0.00003 -0.00002 -0.00039 -0.00080 78 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 79 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 80 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 81 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 82 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 83 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 84 10 H 1S -0.00005 0.00005 -0.00003 -0.00005 -0.00010 85 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 87 2S 0.00012 -0.00008 0.00009 0.00041 0.00059 88 12 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 89 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 90 2PX 0.00003 0.00002 0.00001 -0.00011 0.00014 91 2PY 0.00000 -0.00002 0.00002 0.00002 0.00004 92 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 93 3S -0.00073 -0.00037 0.00020 0.00045 -0.00042 94 3PX -0.00047 -0.00019 0.00024 0.00041 -0.00083 95 3PY 0.00007 -0.00009 -0.00011 0.00009 -0.00040 96 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 97 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 98 4YY 0.00003 0.00003 -0.00002 -0.00005 0.00008 99 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 100 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 101 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 102 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 103 13 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 104 2S -0.00014 -0.00004 0.00009 0.00041 -0.00059 105 14 H 1S 0.00006 0.00003 -0.00003 -0.00005 0.00010 106 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 107 15 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 108 2S 0.00005 0.00033 0.04861 -0.00070 0.00000 109 2PX -0.00003 -0.00017 -0.00070 0.00006 0.00000 110 2PY 0.00040 -0.00007 0.00000 0.00000 0.00018 111 2PZ -0.00003 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00047 -0.00290 -0.01442 0.00287 0.00000 113 3PX 0.00009 0.00056 0.00115 -0.00176 0.00000 114 3PY -0.00109 0.00018 0.00000 0.00000 0.00002 115 3PZ 0.00013 0.00078 0.00023 -0.00023 0.00000 116 4XX 0.00002 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00006 0.00040 -0.00876 -0.00007 0.00000 118 4ZZ 0.00002 0.00013 -0.00873 -0.00012 0.00000 119 4XY -0.00014 0.00002 0.00000 0.00000 -0.00001 120 4XZ 0.00001 0.00009 -0.00003 0.00019 0.00000 121 4YZ -0.00018 0.00003 0.00000 0.00000 0.00002 122 16 H 1S 0.00003 0.00018 -0.00020 0.00000 0.00000 123 2S 0.00002 0.00011 0.00232 0.00038 0.00000 124 17 H 1S 0.00002 0.00015 -0.00003 -0.00020 0.00000 125 2S -0.00001 -0.00004 0.00288 -0.00057 0.00000 126 18 O 1S -0.58156 0.80453 -0.00010 -0.00006 -0.00018 127 2S -0.01502 0.02086 -0.00015 -0.00012 -0.00066 128 2PX 0.00020 -0.00028 -0.00009 0.00008 0.00006 129 2PY -0.00047 0.00063 -0.00002 0.00000 -0.00002 130 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 131 3S -0.00771 0.01063 0.00201 0.00121 0.00549 132 3PX 0.00033 -0.00024 0.00064 -0.00060 -0.00151 133 3PY -0.00015 0.00043 0.00003 -0.00034 0.00063 134 3PZ 0.00007 -0.00007 0.00033 -0.00035 -0.00001 135 4XX 0.00483 -0.00665 -0.00025 -0.00036 -0.00056 136 4YY 0.00480 -0.00673 -0.00052 -0.00004 -0.00048 137 4ZZ 0.00481 -0.00664 -0.00010 -0.00017 -0.00041 138 4XY 0.00001 0.00001 -0.00015 0.00008 0.00009 139 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 140 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 141 19 O 1S 0.80453 0.58156 -0.00010 -0.00007 0.00018 142 2S 0.02081 0.01510 -0.00015 -0.00012 0.00066 143 2PX -0.00028 -0.00020 -0.00009 0.00008 -0.00006 144 2PY -0.00065 -0.00045 0.00002 0.00000 -0.00002 145 2PZ 0.00009 0.00008 -0.00005 0.00006 0.00001 146 3S 0.01065 0.00767 0.00201 0.00123 -0.00548 147 3PX -0.00038 -0.00013 0.00064 -0.00061 0.00151 148 3PY -0.00027 -0.00036 -0.00003 0.00034 0.00063 149 3PZ -0.00009 -0.00005 0.00033 -0.00035 0.00001 150 4XX -0.00667 -0.00480 -0.00025 -0.00036 0.00055 151 4YY -0.00667 -0.00489 -0.00052 -0.00004 0.00048 152 4ZZ -0.00665 -0.00480 -0.00010 -0.00017 0.00041 153 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 154 4XZ -0.00001 -0.00004 -0.00016 -0.00020 0.00026 155 4YZ 0.00003 0.00001 0.00023 0.00000 0.00009 156 20 C 1S -0.00001 0.00000 -0.00021 0.70115 0.70368 157 2S -0.00006 0.00015 -0.00042 0.03501 0.03649 158 2PX -0.00021 0.00023 -0.00001 0.00037 0.00025 159 2PY 0.00007 -0.00011 -0.00015 0.00010 -0.00003 160 2PZ -0.00009 0.00008 -0.00003 0.00039 0.00046 161 3S 0.00134 -0.00135 0.00127 -0.01060 -0.02559 162 3PX 0.00119 -0.00092 0.00063 0.00022 0.00000 163 3PY -0.00021 0.00042 0.00049 0.00073 -0.00484 164 3PZ 0.00038 -0.00012 0.00088 -0.00158 -0.00470 165 4XX -0.00017 0.00016 0.00008 -0.00612 -0.00586 166 4YY -0.00009 0.00003 -0.00008 -0.00638 -0.00578 167 4ZZ -0.00004 0.00003 -0.00008 -0.00606 -0.00570 168 4XY 0.00005 -0.00008 0.00004 -0.00005 0.00001 169 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 170 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 171 21 H 1S -0.00006 0.00009 0.00005 -0.00020 0.00013 172 2S 0.00002 0.00010 0.00024 0.00150 0.00097 173 22 C 1S 0.00001 -0.00001 -0.00021 0.70332 -0.70150 174 2S 0.00011 0.00012 -0.00042 0.03512 -0.03639 175 2PX 0.00027 0.00016 -0.00001 0.00037 -0.00025 176 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00003 177 2PZ 0.00011 0.00005 -0.00003 0.00039 -0.00046 178 3S -0.00170 -0.00086 0.00127 -0.01068 0.02556 179 3PX -0.00142 -0.00050 0.00063 0.00022 0.00001 180 3PY -0.00033 -0.00033 -0.00049 -0.00072 -0.00485 181 3PZ -0.00040 0.00001 0.00088 -0.00160 0.00470 182 4XX 0.00022 0.00010 0.00008 -0.00614 0.00584 183 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00576 184 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 185 4XY 0.00007 0.00006 -0.00004 0.00005 0.00001 186 4XZ 0.00007 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0.001988 0.002878 0.002878 0.000419 0.000419 18 O 0.005853 -0.001084 0.000026 -0.050860 0.000197 -0.000030 19 O -0.001084 0.005852 -0.050858 0.000027 -0.000030 0.000197 20 C -0.026568 -0.027357 -0.047076 0.340648 0.002318 0.000100 21 H 0.005473 0.000678 0.002812 -0.057028 -0.000168 0.000017 22 C -0.027357 -0.026567 0.340647 -0.047075 0.000100 0.002318 23 H 0.000678 0.005473 -0.057028 0.002811 0.000017 -0.000168 7 8 9 10 11 12 1 C 0.005950 -0.036216 -0.031765 0.005332 -0.004830 -0.031480 2 C -0.036216 0.005950 -0.031480 0.000989 0.002185 -0.031766 3 C 0.369028 0.000119 -0.043305 0.001162 0.001584 0.324316 4 C 0.000119 0.369029 0.324318 -0.035457 -0.025617 -0.043305 5 H -0.000128 -0.005898 0.003128 -0.000189 0.000595 -0.000074 6 H -0.005898 -0.000128 -0.000074 0.000019 -0.000019 0.003128 7 H 0.605002 0.000002 0.005142 -0.000145 -0.000131 -0.035479 8 H 0.000002 0.605002 -0.035480 -0.001910 -0.002447 0.005142 9 C 0.005142 -0.035480 5.119568 0.360643 0.365772 0.350663 10 H -0.000145 -0.001910 0.360643 0.608067 -0.037342 -0.033265 11 H -0.000131 -0.002447 0.365772 -0.037342 0.590344 -0.031501 12 C -0.035479 0.005142 0.350663 -0.033265 -0.031501 5.119569 13 H -0.002446 -0.000131 -0.031501 0.004491 -0.010915 0.365772 14 H -0.001911 -0.000145 -0.033265 -0.008949 0.004491 0.360642 15 C -0.000358 -0.000357 -0.000067 -0.000004 0.000002 -0.000067 16 H -0.000002 -0.000002 0.000013 0.000000 0.000000 0.000013 17 H 0.000106 0.000106 -0.000109 -0.000003 0.000002 -0.000109 18 O -0.000059 0.000563 0.002987 0.000057 -0.000063 0.000216 19 O 0.000563 -0.000059 0.000216 0.000001 0.000001 0.002987 20 C 0.005011 -0.035642 -0.036239 -0.004650 0.003857 -0.015262 21 H -0.000145 -0.003874 0.000328 0.005100 -0.000217 0.000281 22 C -0.035643 0.005011 -0.015262 0.001407 0.000212 -0.036238 23 H -0.003873 -0.000145 0.000281 -0.000351 0.000020 0.000328 13 14 15 16 17 18 1 C 0.002186 0.000989 -0.000449 0.000436 0.001987 0.005853 2 C -0.004830 0.005332 -0.000448 0.000436 0.001988 -0.001084 3 C -0.025618 -0.035456 -0.000434 -0.000393 0.002878 0.000026 4 C 0.001584 0.001162 -0.000433 -0.000393 0.002878 -0.050860 5 H -0.000019 0.000019 -0.000157 -0.000003 0.000419 0.000197 6 H 0.000596 -0.000189 -0.000157 -0.000003 0.000419 -0.000030 7 H -0.002446 -0.001911 -0.000358 -0.000002 0.000106 -0.000059 8 H -0.000131 -0.000145 -0.000357 -0.000002 0.000106 0.000563 9 C -0.031501 -0.033265 -0.000067 0.000013 -0.000109 0.002987 10 H 0.004491 -0.008949 -0.000004 0.000000 -0.000003 0.000057 11 H -0.010915 0.004491 0.000002 0.000000 0.000002 -0.000063 12 C 0.365772 0.360642 -0.000067 0.000013 -0.000109 0.000216 13 H 0.590344 -0.037342 0.000002 0.000000 0.000002 0.000001 14 H -0.037342 0.608066 -0.000004 0.000000 -0.000003 0.000001 15 C 0.000002 -0.000004 4.664988 0.363674 0.353340 0.254596 16 H 0.000000 0.000000 0.363674 0.608287 -0.058010 -0.033405 17 H 0.000002 -0.000003 0.353340 -0.058010 0.656813 -0.049127 18 O 0.000001 0.000001 0.254596 -0.033405 -0.049127 8.276396 19 O -0.000063 0.000057 0.254599 -0.033405 -0.049125 -0.048526 20 C 0.000212 0.001407 -0.054768 0.003501 0.000781 0.239125 21 H 0.000020 -0.000351 0.006335 0.000139 -0.000474 -0.042977 22 C 0.003857 -0.004650 -0.054767 0.003502 0.000780 -0.036113 23 H -0.000217 0.005100 0.006336 0.000139 -0.000474 0.002222 19 20 21 22 23 1 C -0.001084 -0.026568 0.005473 -0.027357 0.000678 2 C 0.005852 -0.027357 0.000678 -0.026567 0.005473 3 C -0.050858 -0.047076 0.002812 0.340647 -0.057028 4 C 0.000027 0.340648 -0.057028 -0.047075 0.002811 5 H -0.000030 0.002318 -0.000168 0.000100 0.000017 6 H 0.000197 0.000100 0.000017 0.002318 -0.000168 7 H 0.000563 0.005011 -0.000145 -0.035643 -0.003873 8 H -0.000059 -0.035642 -0.003874 0.005011 -0.000145 9 C 0.000216 -0.036239 0.000328 -0.015262 0.000281 10 H 0.000001 -0.004650 0.005100 0.001407 -0.000351 11 H 0.000001 0.003857 -0.000217 0.000212 0.000020 12 C 0.002987 -0.015262 0.000281 -0.036238 0.000328 13 H -0.000063 0.000212 0.000020 0.003857 -0.000217 14 H 0.000057 0.001407 -0.000351 -0.004650 0.005100 15 C 0.254599 -0.054768 0.006335 -0.054767 0.006336 16 H -0.033405 0.003501 0.000139 0.003502 0.000139 17 H -0.049125 0.000781 -0.000474 0.000780 -0.000474 18 O -0.048526 0.239125 -0.042977 -0.036113 0.002222 19 O 8.276388 -0.036115 0.002221 0.239126 -0.042977 20 C -0.036115 4.900740 0.365941 0.324464 -0.032267 21 H 0.002221 0.365941 0.615801 -0.032268 -0.004907 22 C 0.239126 0.324464 -0.032268 4.900736 0.365941 23 H -0.042977 -0.032267 -0.004907 0.365941 0.615800 Mulliken charges: 1 1 C -0.115230 2 C -0.115233 3 C -0.143836 4 C -0.143834 5 H 0.133436 6 H 0.133436 7 H 0.131513 8 H 0.131513 9 C -0.274510 10 H 0.134998 11 H 0.144016 12 C -0.274509 13 H 0.144016 14 H 0.134998 15 C 0.208596 16 H 0.145476 17 H 0.134937 18 O -0.519995 19 O -0.519993 20 C 0.127840 21 H 0.137262 22 C 0.127841 23 H 0.137262 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018207 2 C 0.018203 3 C -0.012323 4 C -0.012322 9 C 0.004504 12 C 0.004505 15 C 0.489010 18 O -0.519995 19 O -0.519993 20 C 0.265102 22 C 0.265103 Electronic spatial extent (au): = 1341.4511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7065 Y= 0.0000 Z= 0.1966 Tot= 1.7178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1540 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0699 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1993 YY= -1.7585 ZZ= 2.9578 XY= 0.0000 XZ= 2.0699 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7801 YYY= -0.0001 ZZZ= -1.9853 XYY= -6.9839 XXY= -0.0002 XXZ= 3.5931 XZZ= 5.4077 YZZ= 0.0001 YYZ= 1.8680 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7438 YYYY= -449.8656 ZZZZ= -349.8608 XXXY= -0.0003 XXXZ= 5.3208 YYYX= 0.0005 YYYZ= -0.0004 ZZZX= -2.1400 ZZZY= 0.0001 XXYY= -251.3969 XXZZ= -221.3082 YYZZ= -127.8328 XXYZ= 0.0001 YYXZ= -1.2544 ZZXY= -0.0002 N-N= 6.734230942476D+02 E-N=-2.512065024595D+03 KE= 4.958027247608D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143382 29.026985 2 O -19.143378 29.026830 3 O -10.270607 15.889598 4 O -10.239831 15.887615 5 O -10.239652 15.895894 6 O -10.194622 15.894946 7 O -10.194595 15.886115 8 O -10.189193 15.882903 9 O -10.189003 15.889559 10 O -10.184175 15.875338 11 O -10.183340 15.888554 12 O -1.062298 2.255738 13 O -0.975050 2.721613 14 O -0.862055 1.367306 15 O -0.749316 1.503028 16 O -0.749017 1.588139 17 O -0.740854 1.500473 18 O -0.635643 1.702969 19 O -0.608708 1.633412 20 O -0.593042 1.371600 21 O -0.591996 1.505018 22 O -0.525715 0.966612 23 O -0.496555 1.162356 24 O -0.496076 1.535606 25 O -0.476913 1.404611 26 O -0.461078 1.153631 27 O -0.430348 1.516092 28 O -0.424518 1.176416 29 O -0.412460 1.269268 30 O -0.399823 1.305351 31 O -0.388166 1.491396 32 O -0.380016 1.268798 33 O -0.375241 1.496509 34 O -0.349135 1.575600 35 O -0.341694 1.546147 36 O -0.317050 2.237301 37 O -0.306494 1.454057 38 O -0.304426 1.567177 39 O -0.263319 1.625506 40 O -0.254037 2.189489 41 O -0.232296 1.765806 42 V 0.014651 1.386307 43 V 0.076409 0.914683 44 V 0.090377 1.350040 45 V 0.118449 0.915370 46 V 0.120944 1.817267 47 V 0.138024 1.108764 48 V 0.138627 1.075999 49 V 0.140896 1.175045 50 V 0.159235 1.440244 51 V 0.160339 1.268310 52 V 0.164348 1.640213 53 V 0.181108 1.309791 54 V 0.183457 1.195503 55 V 0.193299 1.293622 56 V 0.203017 1.864236 57 V 0.209771 1.606381 58 V 0.220322 1.616140 59 V 0.225136 1.275001 60 V 0.232674 2.130789 61 V 0.239157 1.404541 62 V 0.253657 1.723523 63 V 0.287097 2.017771 64 V 0.305838 2.090834 65 V 0.343195 1.933146 66 V 0.408033 2.410762 67 V 0.412389 1.918133 68 V 0.482746 1.607612 69 V 0.506958 2.122413 70 V 0.526590 1.946934 71 V 0.533429 1.863217 72 V 0.535195 2.535942 73 V 0.560567 2.158460 74 V 0.565131 2.150287 75 V 0.580683 1.931198 76 V 0.598615 2.466564 77 V 0.604584 2.211988 78 V 0.615488 2.524669 79 V 0.636346 2.137668 80 V 0.642308 2.751909 81 V 0.655597 2.567421 82 V 0.685630 2.595806 83 V 0.686646 2.198753 84 V 0.706732 2.309872 85 V 0.730991 2.093317 86 V 0.748715 2.239175 87 V 0.792505 2.422604 88 V 0.804222 2.459424 89 V 0.819108 2.390634 90 V 0.821388 2.792954 91 V 0.840747 2.596891 92 V 0.842288 2.616832 93 V 0.850296 2.702204 94 V 0.852733 2.619090 95 V 0.859692 2.396031 96 V 0.867689 2.727239 97 V 0.885343 2.435805 98 V 0.891053 2.855560 99 V 0.900763 2.620504 100 V 0.915171 2.574329 101 V 0.933402 2.636543 102 V 0.947345 2.710840 103 V 0.952838 2.742675 104 V 0.972260 2.646008 105 V 0.983414 2.472679 106 V 1.016668 2.588838 107 V 1.062584 2.431436 108 V 1.108947 2.953697 109 V 1.115769 2.582026 110 V 1.144389 2.617844 111 V 1.173011 2.460272 112 V 1.190632 2.700095 113 V 1.213620 2.298724 114 V 1.262721 2.376100 115 V 1.282976 2.652596 116 V 1.303548 2.449386 117 V 1.394130 2.986226 118 V 1.394241 2.855590 119 V 1.478131 2.625453 120 V 1.489911 2.640380 121 V 1.509255 2.693658 122 V 1.585383 2.838673 123 V 1.621981 2.816922 124 V 1.643413 2.805936 125 V 1.684786 2.915510 126 V 1.704429 2.920818 127 V 1.708142 3.022677 128 V 1.710744 3.001717 129 V 1.749012 3.081672 130 V 1.752897 3.012488 131 V 1.760332 3.012256 132 V 1.804250 3.119759 133 V 1.827236 3.129018 134 V 1.830311 3.007385 135 V 1.863305 3.133848 136 V 1.867576 3.529043 137 V 1.921848 3.403062 138 V 1.954412 3.383492 139 V 1.962551 3.270992 140 V 1.965893 3.687124 141 V 1.984667 3.646776 142 V 2.026459 3.626880 143 V 2.033227 3.577932 144 V 2.059639 3.697542 145 V 2.061257 3.435443 146 V 2.101088 3.471448 147 V 2.103515 3.448340 148 V 2.135380 3.676607 149 V 2.209531 3.849355 150 V 2.219998 3.608399 151 V 2.227667 3.693744 152 V 2.240457 3.931159 153 V 2.270751 3.666336 154 V 2.290144 3.603361 155 V 2.300672 3.686041 156 V 2.360651 3.795549 157 V 2.393668 3.832395 158 V 2.404775 3.767027 159 V 2.435907 3.868943 160 V 2.438752 3.878743 161 V 2.468036 3.905488 162 V 2.477891 3.933406 163 V 2.542282 4.019857 164 V 2.594181 4.087612 165 V 2.614506 4.250317 166 V 2.657462 4.208843 167 V 2.663082 4.129371 168 V 2.693781 4.168842 169 V 2.695749 4.199906 170 V 2.700899 4.188365 171 V 2.748108 4.372067 172 V 2.776000 4.305864 173 V 2.842174 4.448656 174 V 2.868865 4.656322 175 V 2.892163 4.605707 176 V 2.927128 4.640472 177 V 2.974184 4.520307 178 V 3.134821 5.056647 179 V 4.000830 10.711679 180 V 4.173518 10.585724 181 V 4.180508 10.210341 182 V 4.268644 10.215492 183 V 4.300147 10.339912 184 V 4.429667 10.541533 185 V 4.432002 10.746363 186 V 4.564374 10.571720 187 V 4.566313 10.657345 188 V 4.719087 11.136520 189 V 4.982369 11.915071 Total kinetic energy from orbitals= 4.958027247608D+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 0.000442559 0.003019807 -0.006775269 2 6 0.000444635 -0.003019808 -0.006774787 3 6 -0.001139352 0.001543347 -0.004366616 4 6 -0.001139108 -0.001542529 -0.004366957 5 1 0.000525197 0.000149075 0.007338124 6 1 0.000525042 -0.000149614 0.007337843 7 1 0.000212022 -0.008753172 -0.001314221 8 1 0.000212964 0.008752949 -0.001313523 9 6 -0.008724763 -0.008364787 -0.000684087 10 1 0.001663501 0.000834314 0.002906037 11 1 0.005076154 0.001275107 -0.003089622 12 6 -0.008724759 0.008365493 -0.000682944 13 1 0.005076140 -0.001274817 -0.003089808 14 1 0.001664003 -0.000834749 0.002905792 15 6 -0.020028082 -0.000000833 -0.023117652 16 1 -0.001550892 0.000000133 0.008277283 17 1 0.007758819 0.000000536 -0.001546943 18 8 0.002094164 0.012020244 0.005371835 19 8 0.002093907 -0.012018698 0.005373531 20 6 0.013406859 -0.006355067 0.003682456 21 1 -0.006648360 0.005530675 0.005123974 22 6 0.013407064 0.006353809 0.003680995 23 1 -0.006647714 -0.005531415 0.005124561 ------------------------------------------------------------------- Cartesian Forces: Max 0.023117652 RMS 0.006489422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013945625 RMS 0.002958342 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 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12318 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39016 0.39106 0.50956 RFO step: Lambda=-7.61193280D-03 EMin= 3.63940303D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204453 RMS(Int)= 0.00079931 Iteration 2 RMS(Cart)= 0.00077156 RMS(Int)= 0.00031594 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00474 0.00000 -0.01005 -0.01038 2.52445 R2 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R3 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R4 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R5 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R6 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R7 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R8 2.93523 -0.00281 0.00000 -0.01013 -0.01002 2.92521 R9 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R10 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R11 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R12 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R13 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R14 2.92251 0.00292 0.00000 0.01427 0.01425 2.93676 R15 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R16 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R17 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R18 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 R19 2.72093 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R20 2.72092 -0.01395 0.00000 -0.03393 -0.03379 2.68713 R21 2.72871 -0.00601 0.00000 -0.01529 -0.01533 2.71338 R22 2.72870 -0.00600 0.00000 -0.01529 -0.01533 2.71337 R23 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R24 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R25 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 A1 2.00109 -0.00009 0.00000 -0.00594 -0.00591 1.99518 A2 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A3 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A4 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A5 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A6 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A7 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A8 1.87242 0.00144 0.00000 0.01369 0.01370 1.88611 A9 1.90121 -0.00118 0.00000 0.00102 0.00108 1.90229 A10 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A11 1.92727 -0.00052 0.00000 -0.01256 -0.01263 1.91464 A12 1.85043 0.00147 0.00000 0.00688 0.00677 1.85719 A13 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A14 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A15 1.90120 -0.00118 0.00000 0.00102 0.00109 1.90228 A16 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A17 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A18 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A19 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A20 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A21 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A22 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A23 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A24 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A25 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A26 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A27 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A28 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A29 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A30 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A31 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95449 A32 1.87252 0.00105 0.00000 0.01729 0.01661 1.88913 A33 1.87252 0.00105 0.00000 0.01729 0.01661 1.88913 A34 1.91522 0.00088 0.00000 0.00914 0.00886 1.92408 A35 1.91524 0.00088 0.00000 0.00913 0.00885 1.92409 A36 1.85504 0.00453 0.00000 0.02618 0.02586 1.88089 A37 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88983 A38 1.90012 -0.00070 0.00000 -0.01052 -0.01029 1.88983 A39 1.94885 0.00294 0.00000 0.03686 0.03675 1.98560 A40 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A41 1.91424 0.00012 0.00000 -0.00346 -0.00357 1.91067 A42 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A43 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A44 1.99416 -0.00023 0.00000 -0.02972 -0.03104 1.96312 A45 1.94887 0.00294 0.00000 0.03685 0.03675 1.98561 A46 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A47 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A48 1.83188 -0.00147 0.00000 0.00240 0.00216 1.83404 A49 1.81349 0.00193 0.00000 0.04131 0.04210 1.85559 A50 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13953 D3 3.14141 -0.00007 0.00000 0.00234 0.00226 -3.13952 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 3.12910 -0.00029 0.00000 -0.00532 -0.00539 3.12371 D6 -1.00626 -0.00105 0.00000 -0.00765 -0.00769 -1.01395 D7 0.98950 0.00082 0.00000 0.00797 0.00801 0.99750 D8 -0.01233 -0.00022 0.00000 -0.00745 -0.00753 -0.01985 D9 2.13550 -0.00098 0.00000 -0.00978 -0.00983 2.12567 D10 -2.15193 0.00089 0.00000 0.00584 0.00587 -2.14606 D11 -3.12908 0.00028 0.00000 0.00530 0.00537 -3.12371 D12 1.00627 0.00105 0.00000 0.00763 0.00768 1.01395 D13 -0.98948 -0.00082 0.00000 -0.00799 -0.00802 -0.99750 D14 0.01233 0.00022 0.00000 0.00745 0.00752 0.01986 D15 -2.13550 0.00098 0.00000 0.00978 0.00983 -2.12567 D16 2.15193 -0.00089 0.00000 -0.00584 -0.00587 2.14606 D17 -0.95549 -0.00018 0.00000 -0.00516 -0.00521 -0.96070 D18 1.15808 0.00044 0.00000 0.00525 0.00512 1.16320 D19 -3.09395 0.00029 0.00000 0.00642 0.00625 -3.08770 D20 -3.10879 -0.00081 0.00000 -0.01124 -0.01111 -3.11991 D21 -0.99523 -0.00019 0.00000 -0.00083 -0.00078 -0.99601 D22 1.03593 -0.00034 0.00000 0.00035 0.00035 1.03628 D23 1.07407 -0.00014 0.00000 0.00585 0.00608 1.08015 D24 -3.09555 0.00048 0.00000 0.01627 0.01642 -3.07913 D25 -1.06439 0.00033 0.00000 0.01744 0.01754 -1.04685 D26 -1.08458 0.00085 0.00000 -0.01339 -0.01353 -1.09811 D27 0.93849 0.00086 0.00000 0.00919 0.00915 0.94763 D28 -3.11080 -0.00161 0.00000 -0.06356 -0.06291 3.10948 D29 1.07375 0.00043 0.00000 -0.01733 -0.01754 1.05620 D30 3.09682 0.00044 0.00000 0.00524 0.00513 3.10195 D31 -0.95247 -0.00202 0.00000 -0.06751 -0.06693 -1.01939 D32 -3.09460 -0.00101 0.00000 -0.03330 -0.03354 -3.12814 D33 -1.07153 -0.00100 0.00000 -0.01072 -0.01087 -1.08240 D34 1.16237 -0.00346 0.00000 -0.08347 -0.08293 1.07944 D35 3.09391 -0.00029 0.00000 -0.00642 -0.00624 3.08767 D36 -1.15811 -0.00044 0.00000 -0.00524 -0.00512 -1.16323 D37 0.95546 0.00018 0.00000 0.00517 0.00522 0.96068 D38 -1.03596 0.00034 0.00000 -0.00034 -0.00034 -1.03630 D39 0.99520 0.00019 0.00000 0.00083 0.00078 0.99598 D40 3.10877 0.00081 0.00000 0.01124 0.01112 3.11989 D41 1.06436 -0.00033 0.00000 -0.01744 -0.01753 1.04683 D42 3.09552 -0.00048 0.00000 -0.01626 -0.01641 3.07911 D43 -1.07409 0.00014 0.00000 -0.00585 -0.00608 -1.08017 D44 1.08455 -0.00085 0.00000 0.01339 0.01352 1.09807 D45 3.11076 0.00161 0.00000 0.06356 0.06291 -3.10951 D46 -0.93852 -0.00086 0.00000 -0.00919 -0.00915 -0.94767 D47 -1.07378 -0.00043 0.00000 0.01733 0.01754 -1.05624 D48 0.95243 0.00202 0.00000 0.06751 0.06693 1.01936 D49 -3.09685 -0.00044 0.00000 -0.00524 -0.00513 -3.10197 D50 3.09457 0.00101 0.00000 0.03329 0.03354 3.12811 D51 -1.16240 0.00346 0.00000 0.08347 0.08292 -1.07948 D52 1.07151 0.00100 0.00000 0.01072 0.01087 1.08237 D53 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D54 -2.10269 -0.00001 0.00000 -0.00347 -0.00341 -2.10610 D55 2.13356 -0.00110 0.00000 -0.01924 -0.01922 2.11433 D56 -2.13351 0.00110 0.00000 0.01923 0.01922 -2.11429 D57 2.04696 0.00109 0.00000 0.01576 0.01581 2.06277 D58 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D59 2.10274 0.00001 0.00000 0.00347 0.00341 2.10615 D60 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D61 -2.04691 -0.00109 0.00000 -0.01576 -0.01581 -2.06272 D62 -2.42474 -0.00415 0.00000 -0.02294 -0.02334 -2.44809 D63 1.64395 0.00379 0.00000 0.04783 0.04800 1.69195 D64 -0.42583 -0.00030 0.00000 0.01731 0.01715 -0.40869 D65 2.42477 0.00415 0.00000 0.02293 0.02334 2.44811 D66 -1.64391 -0.00379 0.00000 -0.04784 -0.04801 -1.69192 D67 0.42586 0.00030 0.00000 -0.01732 -0.01715 0.40871 D68 -1.81342 -0.00154 0.00000 -0.03115 -0.03126 -1.84468 D69 2.35862 -0.00077 0.00000 -0.02824 -0.02900 2.32962 D70 0.25934 -0.00073 0.00000 -0.01459 -0.01432 0.24502 D71 1.81336 0.00154 0.00000 0.03116 0.03127 1.84463 D72 -0.25940 0.00073 0.00000 0.01460 0.01433 -0.24508 D73 -2.35869 0.00077 0.00000 0.02825 0.02901 -2.32968 D74 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D75 2.09595 0.00270 0.00000 0.04309 0.04296 2.13891 D76 -2.21229 0.00402 0.00000 0.07969 0.07934 -2.13295 D77 -2.09589 -0.00270 0.00000 -0.04309 -0.04296 -2.13885 D78 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D79 1.97498 0.00132 0.00000 0.03660 0.03638 2.01137 D80 2.21235 -0.00402 0.00000 -0.07969 -0.07935 2.13300 D81 -1.97491 -0.00132 0.00000 -0.03660 -0.03639 -2.01130 D82 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 Item Value Threshold Converged? Maximum Force 0.013946 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178874 0.001800 NO RMS Displacement 0.032082 0.001200 NO Predicted change in Energy=-4.146830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621963 -0.667977 1.485427 2 6 0 -0.621949 0.667904 1.485458 3 6 0 -0.729499 1.291105 0.110496 4 6 0 -0.729519 -1.291111 0.110435 5 1 0 -0.554352 -1.290416 2.373435 6 1 0 -0.554324 1.290298 2.373496 7 1 0 -0.708591 2.383644 0.145846 8 1 0 -0.708632 -2.383652 0.145734 9 6 0 -2.041671 -0.777008 -0.551367 10 1 0 -2.119897 -1.169450 -1.573667 11 1 0 -2.903235 -1.169698 -0.001183 12 6 0 -2.041666 0.777055 -0.551316 13 1 0 -2.903215 1.169713 -0.001085 14 1 0 -2.119914 1.169565 -1.573589 15 6 0 2.343622 0.000002 0.289911 16 1 0 3.401481 -0.000003 0.015757 17 1 0 2.201627 0.000008 1.375097 18 8 0 1.734618 -1.148695 -0.285941 19 8 0 1.734633 1.148697 -0.285954 20 6 0 0.435119 -0.775060 -0.769040 21 1 0 0.349576 -1.193875 -1.777654 22 6 0 0.435119 0.775077 -0.769019 23 1 0 0.349546 1.193921 -1.777618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335881 0.000000 3 C 2.395830 1.513429 0.000000 4 C 1.513429 2.395830 2.582217 0.000000 5 H 1.086536 2.151299 3.437415 2.269770 0.000000 6 H 2.151299 1.086536 2.269770 3.437414 2.580714 7 H 3.333823 2.178493 1.093310 3.674986 4.299379 8 H 2.178492 3.333822 3.674986 1.093310 2.486287 9 C 2.485153 2.872636 2.537115 1.556928 3.321170 10 H 3.442868 3.870138 3.289977 2.187270 4.247962 11 H 2.768742 3.284988 3.285293 2.179963 3.342250 12 C 2.872629 2.485148 1.556928 2.537116 3.878236 13 H 3.284956 2.768718 2.179961 3.285278 4.148221 14 H 3.870142 3.442867 2.187274 3.289995 4.907290 15 C 3.266520 3.266502 3.338145 3.338171 3.795327 16 H 4.335230 4.335216 4.329079 4.329097 4.782512 17 H 2.903625 2.903591 3.443494 3.443541 3.202701 18 O 2.987023 3.462844 3.490223 2.499874 3.511659 19 O 3.462895 2.987063 2.499880 3.490249 4.273299 20 C 2.492290 2.877898 2.529616 1.547956 3.334636 21 H 3.445018 3.880461 3.302217 2.176874 4.249464 22 C 2.877908 2.492297 1.547956 2.529616 3.888487 23 H 3.880458 3.445020 2.176869 3.302198 4.921403 6 7 8 9 10 6 H 0.000000 7 H 2.486288 0.000000 8 H 4.299378 4.767296 0.000000 9 C 3.878244 3.500419 2.200965 0.000000 10 H 4.907288 4.192015 2.534225 1.097829 0.000000 11 H 4.148260 4.179033 2.512281 1.095080 1.756795 12 C 3.321164 2.200966 3.500419 1.554064 2.200047 13 H 3.342225 2.512288 4.179014 2.198816 2.925455 14 H 4.247956 2.534221 4.192033 2.200048 2.339016 15 C 3.795298 3.875372 3.875416 4.532360 4.976299 16 H 4.782489 4.753039 4.753073 5.527501 5.863402 17 H 3.202642 3.957543 3.957622 4.724468 5.360822 18 O 4.273237 4.316611 2.771450 3.803809 4.063983 19 O 3.511703 2.771442 4.316642 4.247265 4.678613 20 C 3.888475 3.481738 2.175442 2.486337 2.707596 21 H 4.921402 4.197405 2.496957 2.719488 2.478004 22 C 3.334644 2.175440 3.481739 2.931012 3.310099 23 H 4.249473 2.496960 4.197387 3.332593 3.424218 11 12 13 14 15 11 H 0.000000 12 C 2.198817 0.000000 13 H 2.339411 1.095080 0.000000 14 H 2.925441 1.097829 1.756795 0.000000 15 C 5.383535 4.532354 5.383512 4.976311 0.000000 16 H 6.412325 5.527498 6.412309 5.863422 1.092806 17 H 5.414977 4.724448 5.414933 5.360815 1.094437 18 O 4.646635 4.247265 5.192847 4.678652 1.421969 19 O 5.192868 3.803810 4.646637 4.063985 1.421967 20 C 3.448181 2.931029 3.939083 3.310145 2.316135 21 H 3.706375 3.332643 4.395838 3.424306 3.110690 22 C 3.939077 2.486336 3.448179 2.707610 2.316130 23 H 4.395794 2.719465 3.706361 2.477994 3.110701 16 17 18 19 20 16 H 0.000000 17 H 1.813134 0.000000 18 O 2.046691 2.072839 0.000000 19 O 2.046685 2.072840 2.297392 0.000000 20 C 3.164794 2.884199 1.435857 2.371276 0.000000 21 H 3.735743 3.846465 2.036073 3.103417 1.095457 22 C 3.164794 2.884184 2.371278 1.435855 1.550137 23 H 3.735767 3.846459 3.103446 2.036068 2.213919 21 22 23 21 H 0.000000 22 C 2.213918 0.000000 23 H 2.387796 1.095457 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 -0.631370 -0.667978 1.479319 2 6 0 -0.631354 0.667902 1.479352 3 6 0 -0.730732 1.291106 0.103776 4 6 0 -0.730755 -1.291111 0.103711 5 1 0 -0.569037 -1.290418 2.367713 6 1 0 -0.569007 1.290296 2.367777 7 1 0 -0.710033 2.383645 0.139251 8 1 0 -0.710079 -2.383652 0.139132 9 6 0 -2.038951 -0.777005 -0.565874 10 1 0 -2.111102 -1.169446 -1.588622 11 1 0 -2.903770 -1.169694 -0.020819 12 6 0 -2.038945 0.777059 -0.565822 13 1 0 -2.903747 1.169717 -0.020719 14 1 0 -2.111117 1.169570 -1.588541 15 6 0 2.341267 -0.000001 0.301445 16 1 0 3.400736 -0.000007 0.033582 17 1 0 2.192827 0.000003 1.385769 18 8 0 1.735694 -1.148696 -0.278016 19 8 0 1.735712 1.148696 -0.278027 20 6 0 0.439088 -0.775059 -0.768827 21 1 0 0.359539 -1.193873 -1.777933 22 6 0 0.439090 0.775077 -0.768804 23 1 0 0.359512 1.193923 -1.777894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391910 1.1590128 1.0566832 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 674.1479843745 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\llt15\Desktop\comlab3\Q2\product_q2_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.003123 0.000001 Ang= -0.36 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=164757679. 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) = -500.585294511 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.000052158 -0.003884509 -0.001276236 2 6 0.000052376 0.003884601 -0.001275904 3 6 -0.000114195 0.000417215 0.000885786 4 6 -0.000114166 -0.000417125 0.000885803 5 1 0.000087153 0.001079435 0.000857586 6 1 0.000087052 -0.001079440 0.000857514 7 1 -0.000084658 0.000380013 -0.000025469 8 1 -0.000084471 -0.000380035 -0.000025526 9 6 -0.000730693 -0.001048754 -0.000625528 10 1 0.000553586 0.000229043 0.000030907 11 1 0.000693082 0.000213369 0.000187336 12 6 -0.000730682 0.001048865 -0.000625097 13 1 0.000693003 -0.000213465 0.000187184 14 1 0.000553832 -0.000229061 0.000030873 15 6 -0.007297326 -0.000000499 -0.008430143 16 1 0.002176826 -0.000000205 0.002023229 17 1 0.002039634 -0.000000026 0.002533174 18 8 -0.003075393 0.005434240 0.001062144 19 8 -0.003075777 -0.005433485 0.001062710 20 6 0.005340171 -0.002322745 0.001615190 21 1 -0.001180756 0.000409008 -0.000774921 22 6 0.005339864 0.002322775 0.001614349 23 1 -0.001180620 -0.000409214 -0.000774958 ------------------------------------------------------------------- Cartesian Forces: Max 0.008430143 RMS 0.002241620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066649 RMS 0.000916448 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 9.3728D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08345 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38990 0.39050 0.51772 RFO step: Lambda=-5.08793172D-04 EMin= 3.65912546D-03 Quartic linear search produced a step of 0.16916. Iteration 1 RMS(Cart)= 0.00719040 RMS(Int)= 0.00008112 Iteration 2 RMS(Cart)= 0.00004978 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R2 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R3 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R4 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R5 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R6 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R7 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R8 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R9 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R10 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R11 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R12 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R13 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R14 2.93676 0.00115 0.00241 0.00265 0.00506 2.94182 R15 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R16 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R17 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R18 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 R19 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R20 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R21 2.71338 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R22 2.71337 -0.00507 -0.00259 -0.01317 -0.01578 2.69759 R23 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R24 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93187 R25 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A3 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A4 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A5 2.18077 -0.00140 -0.00411 -0.00871 -0.01282 2.16795 A6 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A7 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A8 1.88611 0.00029 0.00232 0.00020 0.00250 1.88862 A9 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A10 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A11 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A12 1.85719 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A13 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A14 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A15 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A16 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A17 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A18 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A19 1.91542 -0.00019 -0.00180 -0.00203 -0.00384 1.91158 A20 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A21 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A22 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A23 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A24 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A25 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A26 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A27 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A28 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A29 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A30 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.95449 -0.00240 -0.01199 -0.01947 -0.03143 1.92305 A32 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A33 1.88913 0.00061 0.00281 0.00615 0.00878 1.89790 A34 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A35 1.92409 0.00046 0.00150 0.00396 0.00537 1.92945 A36 1.88089 0.00036 0.00437 -0.00001 0.00428 1.88518 A37 1.88983 0.00050 -0.00174 0.00340 0.00172 1.89155 A38 1.88983 0.00050 -0.00174 0.00340 0.00172 1.89155 A39 1.98560 0.00004 0.00622 -0.00610 0.00011 1.98571 A40 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A41 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A42 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A44 1.96312 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A45 1.98561 0.00004 0.00622 -0.00611 0.00010 1.98572 A46 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A47 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A48 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A49 1.85559 0.00078 0.00712 0.00761 0.01488 1.87048 A50 1.96312 -0.00019 -0.00525 -0.00185 -0.00733 1.95578 D1 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D3 -3.13952 -0.00002 0.00038 -0.00108 -0.00070 -3.14023 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12371 -0.00003 -0.00091 0.00189 0.00096 3.12466 D6 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00924 D7 0.99750 -0.00044 0.00135 -0.00401 -0.00265 0.99485 D8 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D9 2.12567 0.00044 -0.00166 0.00703 0.00536 2.13104 D10 -2.14606 -0.00042 0.00099 -0.00300 -0.00201 -2.14806 D11 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D12 1.01395 -0.00042 0.00130 -0.00602 -0.00471 1.00924 D13 -0.99750 0.00044 -0.00136 0.00401 0.00266 -0.99485 D14 0.01986 0.00001 0.00127 -0.00289 -0.00160 0.01825 D15 -2.12567 -0.00044 0.00166 -0.00703 -0.00536 -2.13103 D16 2.14606 0.00042 -0.00099 0.00300 0.00201 2.14807 D17 -0.96070 0.00027 -0.00088 0.00560 0.00471 -0.95599 D18 1.16320 0.00021 0.00087 0.00399 0.00484 1.16804 D19 -3.08770 0.00032 0.00106 0.00673 0.00776 -3.07994 D20 -3.11991 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D21 -0.99601 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D22 1.03628 0.00001 0.00006 0.00206 0.00212 1.03839 D23 1.08015 -0.00006 0.00103 -0.00017 0.00090 1.08105 D24 -3.07913 -0.00012 0.00278 -0.00177 0.00103 -3.07811 D25 -1.04685 0.00000 0.00297 0.00097 0.00395 -1.04290 D26 -1.09811 0.00033 -0.00229 0.00127 -0.00103 -1.09914 D27 0.94763 -0.00020 0.00155 -0.00413 -0.00259 0.94504 D28 3.10948 -0.00043 -0.01064 -0.00461 -0.01513 3.09435 D29 1.05620 0.00053 -0.00297 0.00630 0.00330 1.05950 D30 3.10195 0.00000 0.00087 0.00089 0.00173 3.10368 D31 -1.01939 -0.00024 -0.01132 0.00041 -0.01081 -1.03020 D32 -3.12814 0.00045 -0.00567 0.00600 0.00028 -3.12786 D33 -1.08240 -0.00008 -0.00184 0.00059 -0.00128 -1.08368 D34 1.07944 -0.00031 -0.01403 0.00011 -0.01382 1.06562 D35 3.08767 -0.00032 -0.00106 -0.00673 -0.00775 3.07992 D36 -1.16323 -0.00021 -0.00087 -0.00399 -0.00483 -1.16806 D37 0.96068 -0.00027 0.00088 -0.00559 -0.00471 0.95597 D38 -1.03630 -0.00001 -0.00006 -0.00205 -0.00211 -1.03841 D39 0.99598 0.00011 0.00013 0.00069 0.00082 0.99680 D40 3.11989 0.00004 0.00188 -0.00091 0.00094 3.12083 D41 1.04683 0.00000 -0.00297 -0.00096 -0.00394 1.04289 D42 3.07911 0.00012 -0.00278 0.00178 -0.00102 3.07809 D43 -1.08017 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D44 1.09807 -0.00033 0.00229 -0.00126 0.00104 1.09911 D45 -3.10951 0.00043 0.01064 0.00463 0.01514 -3.09437 D46 -0.94767 0.00020 -0.00155 0.00414 0.00261 -0.94506 D47 -1.05624 -0.00053 0.00297 -0.00628 -0.00329 -1.05952 D48 1.01936 0.00024 0.01132 -0.00040 0.01082 1.03018 D49 -3.10197 0.00000 -0.00087 -0.00088 -0.00172 -3.10370 D50 3.12811 -0.00045 0.00567 -0.00598 -0.00027 3.12784 D51 -1.07948 0.00031 0.01403 -0.00010 0.01383 -1.06564 D52 1.08237 0.00008 0.00184 -0.00058 0.00129 1.08366 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.10610 0.00021 -0.00058 0.00319 0.00263 -2.10348 D55 2.11433 -0.00015 -0.00325 -0.00144 -0.00469 2.10964 D56 -2.11429 0.00015 0.00325 0.00143 0.00467 -2.10962 D57 2.06277 0.00036 0.00267 0.00462 0.00731 2.07008 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D59 2.10615 -0.00021 0.00058 -0.00320 -0.00264 2.10351 D60 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D61 -2.06272 -0.00036 -0.00267 -0.00464 -0.00732 -2.07005 D62 -2.44809 -0.00119 -0.00395 -0.00745 -0.01152 -2.45960 D63 1.69195 0.00109 0.00812 0.01016 0.01833 1.71028 D64 -0.40869 0.00004 0.00290 0.00302 0.00590 -0.40278 D65 2.44811 0.00119 0.00395 0.00744 0.01151 2.45962 D66 -1.69192 -0.00109 -0.00812 -0.01016 -0.01834 -1.71026 D67 0.40871 -0.00004 -0.00290 -0.00302 -0.00591 0.40280 D68 -1.84468 -0.00018 -0.00529 0.00020 -0.00510 -1.84978 D69 2.32962 -0.00029 -0.00491 -0.00168 -0.00673 2.32289 D70 0.24502 -0.00013 -0.00242 -0.00191 -0.00428 0.24074 D71 1.84463 0.00018 0.00529 -0.00018 0.00511 1.84975 D72 -0.24508 0.00013 0.00242 0.00193 0.00430 -0.24078 D73 -2.32968 0.00029 0.00491 0.00170 0.00675 -2.32292 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 2.13891 -0.00013 0.00727 -0.00748 -0.00023 2.13867 D76 -2.13295 0.00033 0.01342 -0.00086 0.01249 -2.12046 D77 -2.13885 0.00013 -0.00727 0.00746 0.00021 -2.13864 D78 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D79 2.01137 0.00046 0.00615 0.00661 0.01271 2.02408 D80 2.13300 -0.00033 -0.01342 0.00084 -0.01251 2.12049 D81 -2.01130 -0.00046 -0.00616 -0.00663 -0.01274 -2.02404 D82 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029426 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.565509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621738 -0.669133 1.486669 2 6 0 -0.621729 0.669065 1.486700 3 6 0 -0.729141 1.294300 0.113814 4 6 0 -0.729156 -1.294303 0.113754 5 1 0 -0.552836 -1.280496 2.383081 6 1 0 -0.552819 1.280386 2.383140 7 1 0 -0.709341 2.386720 0.147734 8 1 0 -0.709370 -2.386725 0.147624 9 6 0 -2.036992 -0.778349 -0.554784 10 1 0 -2.104886 -1.169389 -1.577723 11 1 0 -2.898443 -1.171662 -0.008039 12 6 0 -2.036988 0.778393 -0.554738 13 1 0 -2.898428 1.171677 -0.007956 14 1 0 -2.104896 1.169494 -1.577654 15 6 0 2.334357 -0.000003 0.280362 16 1 0 3.397823 -0.000007 0.017934 17 1 0 2.213441 -0.000008 1.371933 18 8 0 1.726558 -1.144030 -0.286333 19 8 0 1.726571 1.144034 -0.286326 20 6 0 0.433467 -0.775726 -0.765958 21 1 0 0.334004 -1.187302 -1.776843 22 6 0 0.433469 0.775750 -0.765932 23 1 0 0.333987 1.187361 -1.776801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338198 0.000000 3 C 2.398194 1.512373 0.000000 4 C 1.512373 2.398194 2.588603 0.000000 5 H 1.087228 2.146866 3.436601 2.276208 0.000000 6 H 2.146866 1.087228 2.276208 3.436601 2.560881 7 H 3.337463 2.179643 1.093126 3.681234 4.297644 8 H 2.179643 3.337463 3.681234 1.093126 2.499102 9 C 2.486444 2.875002 2.540349 1.556787 3.329552 10 H 3.441000 3.869155 3.289945 2.183880 4.255487 11 H 2.769490 3.287241 3.286592 2.176162 3.351294 12 C 2.874997 2.486440 1.556787 2.540350 3.882333 13 H 3.287218 2.769472 2.176160 3.286581 4.151146 14 H 3.869157 3.440999 2.183882 3.289956 4.909048 15 C 3.262117 3.262107 3.329861 3.329877 3.794334 16 H 4.331487 4.331481 4.326229 4.326239 4.779255 17 H 2.915327 2.915307 3.452084 3.452114 3.211597 18 O 2.980530 3.456213 3.483680 2.492625 3.512838 19 O 3.456246 2.980558 2.492632 3.483697 4.266119 20 C 2.489808 2.876687 2.531929 1.547420 3.338267 21 H 3.439833 3.874305 3.295939 2.171662 4.254426 22 C 2.876692 2.489814 1.547420 2.531929 3.888088 23 H 3.874302 3.439835 2.171659 3.295926 4.917457 6 7 8 9 10 6 H 0.000000 7 H 2.499103 0.000000 8 H 4.297643 4.773446 0.000000 9 C 3.882339 3.503406 2.200643 0.000000 10 H 4.909047 4.191738 2.531046 1.097236 0.000000 11 H 4.151172 4.180732 2.508515 1.093491 1.758877 12 C 3.329547 2.200643 3.503406 1.556743 2.201128 13 H 3.351274 2.508520 4.180719 2.200840 2.928220 14 H 4.255481 2.531043 4.191750 2.201128 2.338883 15 C 3.794319 3.870160 3.870186 4.517962 4.952456 16 H 4.779245 4.752064 4.752082 5.520058 5.847511 17 H 3.211564 3.967089 3.967137 4.731198 5.358719 18 O 4.266080 4.311406 2.768818 3.790791 4.043302 19 O 3.512871 2.768817 4.311424 4.234623 4.658293 20 C 3.888081 3.484525 2.176242 2.479470 2.693913 21 H 4.917459 4.191206 2.496161 2.698572 2.447070 22 C 3.338274 2.176241 3.484525 2.926258 3.299366 23 H 4.254432 2.496164 4.191193 3.313440 3.397352 11 12 13 14 15 11 H 0.000000 12 C 2.200841 0.000000 13 H 2.343340 1.093491 0.000000 14 H 2.928211 1.097236 1.758877 0.000000 15 C 5.370117 4.517959 5.370103 4.952465 0.000000 16 H 6.404406 5.520058 6.404397 5.847525 1.095367 17 H 5.422956 4.731186 5.422928 5.358715 1.098248 18 O 4.633448 4.234623 5.179816 4.658319 1.413988 19 O 5.179830 3.790793 4.633451 4.043304 1.413987 20 C 3.439888 2.926269 3.932998 3.299396 2.304325 21 H 3.684783 3.313473 4.375199 3.397410 3.105348 22 C 3.932995 2.479469 3.439887 2.693923 2.304322 23 H 4.375170 2.698558 3.684775 2.447065 3.105356 16 17 18 19 20 16 H 0.000000 17 H 1.798909 0.000000 18 O 2.048047 2.072604 0.000000 19 O 2.048045 2.072607 2.288064 0.000000 20 C 3.162852 2.888013 1.427505 2.363819 0.000000 21 H 3.744047 3.854444 2.040269 3.097743 1.095982 22 C 3.162854 2.888004 2.363821 1.427504 1.551476 23 H 3.744064 3.854442 3.097762 2.040266 2.210297 21 22 23 21 H 0.000000 22 C 2.210296 0.000000 23 H 2.374663 1.095982 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 -0.629710 -0.669123 1.480684 2 6 0 -0.629702 0.669075 1.480705 3 6 0 -0.728900 1.294300 0.107197 4 6 0 -0.728914 -1.294303 0.107155 5 1 0 -0.566172 -1.280480 2.377496 6 1 0 -0.566156 1.280402 2.377537 7 1 0 -0.709304 2.386721 0.141227 8 1 0 -0.709331 -2.386725 0.141151 9 6 0 -2.032728 -0.778355 -0.569198 10 1 0 -2.094501 -1.169402 -1.592522 11 1 0 -2.897433 -1.171664 -0.027613 12 6 0 -2.032725 0.778388 -0.569163 13 1 0 -2.897420 1.171675 -0.027546 14 1 0 -2.094512 1.169481 -1.592469 15 6 0 2.333547 0.000000 0.292076 16 1 0 3.398564 -0.000006 0.036015 17 1 0 2.206104 0.000002 1.382904 18 8 0 1.729149 -1.144032 -0.278237 19 8 0 1.729161 1.144032 -0.278245 20 6 0 0.438951 -0.775732 -0.765590 21 1 0 0.345536 -1.187315 -1.777050 22 6 0 0.438951 0.775744 -0.765575 23 1 0 0.345518 1.187348 -1.777025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387980 1.1642234 1.0614587 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 675.1336525117 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\llt15\Desktop\comlab3\Q2\product_q2_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000138 -0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585670322 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 -0.000161145 -0.001030146 -0.000225997 2 6 -0.000160763 0.001030131 -0.000225994 3 6 -0.000287405 -0.000624083 0.000754572 4 6 -0.000287322 0.000624092 0.000754597 5 1 0.000027276 0.000409692 -0.000182551 6 1 0.000027301 -0.000409692 -0.000182574 7 1 0.000008587 0.000486008 0.000036149 8 1 0.000008631 -0.000485985 0.000036112 9 6 0.000020339 0.000312583 -0.000024917 10 1 -0.000016232 0.000056631 -0.000164580 11 1 -0.000461681 0.000083691 0.000175217 12 6 0.000020319 -0.000312587 -0.000024881 13 1 -0.000461720 -0.000083664 0.000175102 14 1 -0.000016179 -0.000056606 -0.000164625 15 6 0.000270416 -0.000000315 -0.000764841 16 1 0.000711183 0.000000020 -0.000119156 17 1 0.000104317 0.000000150 0.000759259 18 8 -0.001058803 0.001004284 -0.000148282 19 8 -0.001058925 -0.001003929 -0.000147690 20 6 0.001285042 -0.001192634 0.000418345 21 1 0.000100867 -0.000153520 -0.000575630 22 6 0.001284933 0.001192403 0.000418091 23 1 0.000100964 0.000153477 -0.000575725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001285042 RMS 0.000528785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845618 RMS 0.000256535 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= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5718D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32585 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24305146D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07030 -0.07030 Iteration 1 RMS(Cart)= 0.00577268 RMS(Int)= 0.00002398 Iteration 2 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R2 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R3 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R4 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R5 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R6 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R7 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R8 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R9 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R10 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R11 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R12 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R13 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R14 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R15 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R16 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R17 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R18 2.07539 0.00075 0.00051 0.00221 0.00272 2.07810 R19 2.67205 -0.00006 -0.00106 -0.00050 -0.00156 2.67049 R20 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R21 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R22 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R23 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R24 2.93187 0.00063 0.00018 0.00268 0.00285 2.93472 R25 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A3 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00090 -0.00194 -0.00285 2.16511 A6 2.11826 0.00021 0.00078 0.00184 0.00262 2.12088 A7 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A8 1.88862 -0.00017 0.00018 -0.00061 -0.00043 1.88819 A9 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90131 A10 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A11 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A12 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A13 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A14 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A15 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A16 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93856 A17 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A18 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A19 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A20 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A21 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A22 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A23 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A24 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A25 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A26 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A27 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A28 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A29 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A30 1.86420 0.00004 0.00041 0.00052 0.00092 1.86512 A31 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 A32 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A33 1.89790 0.00027 0.00062 0.00143 0.00204 1.89995 A34 1.92945 0.00011 0.00038 0.00007 0.00046 1.92990 A35 1.92945 0.00011 0.00038 0.00007 0.00045 1.92991 A36 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A37 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A38 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A39 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A40 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A41 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A42 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A43 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A44 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 A45 1.98572 0.00045 0.00001 0.00327 0.00328 1.98900 A46 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A47 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A48 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A49 1.87048 -0.00010 0.00105 -0.00090 0.00014 1.87062 A50 1.95578 0.00007 -0.00052 -0.00088 -0.00139 1.95439 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D3 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D6 -1.00924 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D7 0.99485 0.00008 -0.00019 0.00082 0.00063 0.99548 D8 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D9 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D10 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D11 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D12 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D13 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99548 D14 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D15 -2.13103 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D16 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14602 D17 -0.95599 0.00001 0.00033 -0.00029 0.00004 -0.95595 D18 1.16804 -0.00013 0.00034 -0.00141 -0.00108 1.16696 D19 -3.07994 0.00001 0.00055 0.00063 0.00118 -3.07876 D20 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D21 -0.99681 -0.00006 -0.00006 -0.00043 -0.00048 -0.99730 D22 1.03839 0.00008 0.00015 0.00162 0.00177 1.04016 D23 1.08105 0.00010 0.00006 0.00051 0.00057 1.08162 D24 -3.07811 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D25 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D26 -1.09914 0.00010 -0.00007 -0.00014 -0.00020 -1.09934 D27 0.94504 -0.00005 -0.00018 0.00021 0.00003 0.94507 D28 3.09435 -0.00007 -0.00106 -0.00132 -0.00238 3.09197 D29 1.05950 0.00012 0.00023 -0.00050 -0.00026 1.05925 D30 3.10368 -0.00004 0.00012 -0.00014 -0.00002 3.10366 D31 -1.03020 -0.00005 -0.00076 -0.00167 -0.00243 -1.03263 D32 -3.12786 0.00020 0.00002 -0.00024 -0.00022 -3.12807 D33 -1.08368 0.00004 -0.00009 0.00011 0.00002 -1.08367 D34 1.06562 0.00003 -0.00097 -0.00142 -0.00239 1.06323 D35 3.07992 -0.00001 -0.00055 -0.00062 -0.00117 3.07875 D36 -1.16806 0.00013 -0.00034 0.00142 0.00108 -1.16698 D37 0.95597 -0.00001 -0.00033 0.00030 -0.00003 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 0.99729 D40 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D41 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D42 3.07809 0.00004 -0.00007 0.00062 0.00055 3.07864 D43 -1.08106 -0.00010 -0.00006 -0.00050 -0.00057 -1.08163 D44 1.09911 -0.00010 0.00007 0.00015 0.00021 1.09932 D45 -3.09437 0.00007 0.00106 0.00133 0.00239 -3.09198 D46 -0.94506 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D47 -1.05952 -0.00012 -0.00023 0.00050 0.00026 -1.05926 D48 1.03018 0.00005 0.00076 0.00168 0.00244 1.03262 D49 -3.10370 0.00004 -0.00012 0.00015 0.00003 -3.10367 D50 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12806 D51 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06325 D52 1.08366 -0.00004 0.00009 -0.00010 -0.00001 1.08365 D53 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D54 -2.10348 -0.00009 0.00018 -0.00134 -0.00115 -2.10463 D55 2.10964 0.00002 -0.00033 -0.00010 -0.00043 2.10921 D56 -2.10962 -0.00002 0.00033 0.00009 0.00042 -2.10919 D57 2.07008 -0.00011 0.00051 -0.00124 -0.00072 2.06936 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.10351 0.00009 -0.00019 0.00132 0.00114 2.10464 D60 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D61 -2.07005 0.00011 -0.00051 0.00122 0.00071 -2.06934 D62 -2.45960 0.00016 -0.00081 0.01123 0.01042 -2.44918 D63 1.71028 0.00008 0.00129 0.01239 0.01368 1.72396 D64 -0.40278 0.00028 0.00041 0.01304 0.01345 -0.38934 D65 2.45962 -0.00016 0.00081 -0.01124 -0.01043 2.44919 D66 -1.71026 -0.00008 -0.00129 -0.01240 -0.01369 -1.72395 D67 0.40280 -0.00028 -0.00042 -0.01304 -0.01345 0.38935 D68 -1.84978 0.00005 -0.00036 -0.00747 -0.00784 -1.85762 D69 2.32289 -0.00017 -0.00047 -0.00922 -0.00970 2.31318 D70 0.24074 -0.00007 -0.00030 -0.00736 -0.00767 0.23308 D71 1.84975 -0.00005 0.00036 0.00748 0.00785 1.85759 D72 -0.24078 0.00007 0.00030 0.00737 0.00768 -0.23310 D73 -2.32292 0.00017 0.00047 0.00923 0.00972 -2.31321 D74 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 D75 2.13867 0.00029 -0.00002 0.00288 0.00286 2.14154 D76 -2.12046 0.00005 0.00088 0.00089 0.00177 -2.11869 D77 -2.13864 -0.00029 0.00002 -0.00289 -0.00288 -2.14151 D78 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D79 2.02408 -0.00024 0.00089 -0.00200 -0.00110 2.02298 D80 2.12049 -0.00005 -0.00088 -0.00090 -0.00178 2.11871 D81 -2.02404 0.00024 -0.00090 0.00198 0.00109 -2.02295 D82 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045449 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-3.114549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628006 -0.669350 1.488043 2 6 0 -0.627997 0.669284 1.488074 3 6 0 -0.731605 1.294431 0.115929 4 6 0 -0.731618 -1.294432 0.115869 5 1 0 -0.560125 -1.277904 2.385905 6 1 0 -0.560110 1.277796 2.385964 7 1 0 -0.712418 2.387503 0.150361 8 1 0 -0.712441 -2.387506 0.150252 9 6 0 -2.038581 -0.778105 -0.556104 10 1 0 -2.103665 -1.168138 -1.579750 11 1 0 -2.902949 -1.169676 -0.011733 12 6 0 -2.038577 0.778146 -0.556063 13 1 0 -2.902937 1.169693 -0.011662 14 1 0 -2.103669 1.168234 -1.579687 15 6 0 2.342743 -0.000006 0.275225 16 1 0 3.404640 -0.000006 0.001281 17 1 0 2.237491 -0.000017 1.369862 18 8 0 1.727002 -1.142971 -0.282923 19 8 0 1.727013 1.142976 -0.282900 20 6 0 0.435009 -0.776479 -0.761904 21 1 0 0.336356 -1.186975 -1.774277 22 6 0 0.435012 0.776507 -0.761875 23 1 0 0.336347 1.187041 -1.774231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338634 0.000000 3 C 2.397887 1.511398 0.000000 4 C 1.511398 2.397887 2.588863 0.000000 5 H 1.086785 2.145285 3.434982 2.276565 0.000000 6 H 2.145285 1.086785 2.276565 3.434982 2.555699 7 H 3.337794 2.179192 1.093783 3.682147 4.296051 8 H 2.179192 3.337793 3.682147 1.093783 2.500513 9 C 2.485978 2.874603 2.540712 1.557657 3.330323 10 H 3.440598 3.868495 3.289699 2.184854 4.256875 11 H 2.770383 3.287340 3.286770 2.178653 3.353984 12 C 2.874600 2.485976 1.557657 2.540711 3.881795 13 H 3.287326 2.770374 2.178651 3.286763 4.150642 14 H 3.868496 3.440598 2.184856 3.289705 4.908364 15 C 3.277849 3.277842 3.339544 3.339555 3.809808 16 H 4.349795 4.349789 4.335578 4.335585 4.799876 17 H 2.945004 2.944989 3.473252 3.473272 3.239135 18 O 2.984409 3.459294 3.484933 2.495353 3.517357 19 O 3.459317 2.984427 2.495357 3.484945 4.267807 20 C 2.490730 2.877953 2.533821 1.549122 3.339224 21 H 3.441026 3.875384 3.297088 2.173653 4.256649 22 C 2.877957 2.490734 1.549122 2.533821 3.888370 23 H 3.875383 3.441027 2.173651 3.297080 4.917962 6 7 8 9 10 6 H 0.000000 7 H 2.500513 0.000000 8 H 4.296051 4.775009 0.000000 9 C 3.881799 3.504122 2.201763 0.000000 10 H 4.908364 4.191830 2.532838 1.097366 0.000000 11 H 4.150659 4.180697 2.511509 1.093984 1.759981 12 C 3.330320 2.201763 3.504122 1.556251 2.200044 13 H 3.353973 2.511511 4.180689 2.199419 2.926293 14 H 4.256873 2.532837 4.191837 2.200044 2.336372 15 C 3.809796 3.879406 3.879423 4.526869 4.957420 16 H 4.799868 4.761574 4.761586 5.526732 5.848557 17 H 3.239111 3.986151 3.986183 4.753899 5.376835 18 O 4.267780 4.313090 2.772615 3.793069 4.044306 19 O 3.517377 2.772614 4.313103 4.236141 4.658021 20 C 3.888365 3.487062 2.178090 2.482137 2.695763 21 H 4.917962 4.192976 2.499012 2.700268 2.447836 22 C 3.339228 2.178090 3.487062 2.928791 3.300825 23 H 4.256653 2.499014 4.192968 3.314501 3.396815 11 12 13 14 15 11 H 0.000000 12 C 2.199420 0.000000 13 H 2.339370 1.093984 0.000000 14 H 2.926287 1.097366 1.759981 0.000000 15 C 5.382171 4.526866 5.382161 4.957425 0.000000 16 H 6.415137 5.526731 6.415130 5.848564 1.096664 17 H 5.449866 4.753891 5.449847 5.376832 1.099685 18 O 4.637964 4.236139 5.182503 4.658037 1.413165 19 O 5.182513 3.793070 4.637965 4.044307 1.413164 20 C 3.443737 2.928798 3.936031 3.300843 2.306078 21 H 3.687812 3.314521 4.376496 3.396851 3.104020 22 C 3.936029 2.482136 3.443736 2.695768 2.306076 23 H 4.376478 2.700258 3.687806 2.447832 3.104025 16 17 18 19 20 16 H 0.000000 17 H 1.798680 0.000000 18 O 2.049782 2.073316 0.000000 19 O 2.049780 2.073317 2.285946 0.000000 20 C 3.162921 2.897630 1.425828 2.362843 0.000000 21 H 3.738430 3.861190 2.039600 3.096255 1.096876 22 C 3.162921 2.897624 2.362843 1.425827 1.552986 23 H 3.738441 3.861188 3.096268 2.039598 2.211324 21 22 23 21 H 0.000000 22 C 2.211323 0.000000 23 H 2.374016 1.096876 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 -0.636763 -0.669334 1.480453 2 6 0 -0.636756 0.669300 1.480468 3 6 0 -0.730980 1.294431 0.107639 4 6 0 -0.730990 -1.294432 0.107610 5 1 0 -0.575021 -1.277877 2.378766 6 1 0 -0.575009 1.277823 2.378794 7 1 0 -0.712030 2.387503 0.142189 8 1 0 -0.712048 -2.387506 0.142136 9 6 0 -2.033329 -0.778114 -0.573289 10 1 0 -2.091413 -1.168159 -1.597351 11 1 0 -2.901399 -1.169680 -0.034836 12 6 0 -2.033326 0.778137 -0.573266 13 1 0 -2.901389 1.169690 -0.034792 14 1 0 -2.091419 1.168213 -1.597316 15 6 0 2.342208 -0.000001 0.287967 16 1 0 3.405953 -0.000004 0.021288 17 1 0 2.229475 0.000000 1.381858 18 8 0 1.730298 -1.142973 -0.274365 19 8 0 1.730307 1.142973 -0.274369 20 6 0 0.441610 -0.776489 -0.762172 21 1 0 0.349881 -1.186996 -1.775191 22 6 0 0.441611 0.776498 -0.762162 23 1 0 0.349870 1.187020 -1.775173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401212 1.1612030 1.0588842 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 674.8119236407 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\llt15\Desktop\comlab3\Q2\product_q2_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000690 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=164757679. 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 0.000130964 -0.000139852 -0.000073763 2 6 0.000130915 0.000139889 -0.000073783 3 6 -0.000091226 0.000002571 0.000342745 4 6 -0.000091211 -0.000002540 0.000342774 5 1 -0.000003264 0.000024558 -0.000076592 6 1 -0.000003254 -0.000024556 -0.000076600 7 1 -0.000005221 0.000089870 -0.000029058 8 1 -0.000005194 -0.000089870 -0.000029094 9 6 0.000250227 0.000136891 -0.000059003 10 1 -0.000039010 -0.000046454 -0.000024529 11 1 -0.000019169 -0.000070079 0.000044350 12 6 0.000250224 -0.000136887 -0.000058857 13 1 -0.000019222 0.000070086 0.000044278 14 1 -0.000038945 0.000046485 -0.000024526 15 6 0.000236163 -0.000000142 0.000267531 16 1 -0.000063225 -0.000000065 -0.000272917 17 1 -0.000110128 0.000000025 0.000057602 18 8 -0.000520933 -0.000199877 0.000155619 19 8 -0.000521150 0.000200072 0.000155918 20 6 0.000250613 -0.000267877 -0.000239354 21 1 0.000015744 -0.000036097 -0.000066557 22 6 0.000250511 0.000267831 -0.000239537 23 1 0.000015793 0.000036017 -0.000066647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521150 RMS 0.000163650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389229 RMS 0.000088602 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= -3.07D-05 DEPred=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2479D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01053 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08233 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15060 0.16000 Eigenvalues --- 0.16866 0.18519 0.21745 0.23610 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29837 0.32514 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34909 0.35921 0.36215 0.36249 Eigenvalues --- 0.37303 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00336754D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98064 0.03840 -0.01904 Iteration 1 RMS(Cart)= 0.00124876 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R2 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 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 -0.00004 -0.00024 -0.00028 2.94327 R8 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R11 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R12 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R13 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R14 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R15 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R18 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 R19 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R20 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67065 R21 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R22 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R23 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R24 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93650 R25 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A2 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A3 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A5 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A6 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A7 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A8 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A9 1.90131 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 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 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A13 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A14 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A15 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 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 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A20 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A21 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A22 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A23 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A24 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A26 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A27 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A28 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A29 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A30 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A31 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92002 A32 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A33 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89919 A34 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A35 1.92991 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A36 1.88423 0.00010 0.00010 0.00054 0.00063 1.88486 A37 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A38 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A39 1.98899 -0.00024 -0.00006 -0.00201 -0.00207 1.98692 A40 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A41 1.91170 0.00000 0.00005 -0.00024 -0.00019 1.91152 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A44 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A45 1.98900 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A46 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A47 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A48 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A49 1.87062 0.00007 0.00028 0.00062 0.00090 1.87152 A50 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14150 -0.00004 -0.00001 -0.00002 -0.00004 -3.14153 D3 3.14150 0.00004 0.00001 0.00002 0.00004 3.14153 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 0.00092 0.00101 -1.00832 D7 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D8 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D9 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D10 -2.14601 0.00000 -0.00008 0.00077 0.00069 -2.14532 D11 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D12 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D13 -0.99548 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D14 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D15 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D16 2.14602 0.00000 0.00008 -0.00077 -0.00070 2.14532 D17 -0.95595 0.00009 0.00009 0.00084 0.00093 -0.95502 D18 1.16696 0.00008 0.00011 0.00064 0.00076 1.16772 D19 -3.07876 0.00003 0.00012 0.00030 0.00043 -3.07834 D20 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D21 -0.99730 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D22 1.04016 -0.00004 0.00001 -0.00050 -0.00049 1.03967 D23 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D24 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D25 -1.04119 -0.00004 0.00004 -0.00034 -0.00029 -1.04148 D26 -1.09934 0.00005 -0.00002 0.00182 0.00180 -1.09754 D27 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D28 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D29 1.05925 0.00004 0.00007 0.00155 0.00162 1.06086 D30 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D31 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D32 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D33 -1.08367 0.00001 -0.00002 0.00010 0.00007 -1.08359 D34 1.06323 0.00004 -0.00022 0.00131 0.00110 1.06433 D35 3.07875 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D36 -1.16698 -0.00008 -0.00011 -0.00064 -0.00075 -1.16773 D37 0.95594 -0.00009 -0.00009 -0.00084 -0.00092 0.95501 D38 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03968 D39 0.99729 0.00000 0.00001 0.00016 0.00017 0.99745 D40 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12019 D41 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D42 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D43 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D44 1.09932 -0.00005 0.00002 -0.00181 -0.00180 1.09753 D45 -3.09198 -0.00004 0.00024 -0.00169 -0.00144 -3.09343 D46 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D47 -1.05926 -0.00004 -0.00007 -0.00154 -0.00161 -1.06087 D48 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D49 -3.10367 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D50 3.12806 -0.00005 -0.00001 -0.00144 -0.00144 3.12661 D51 -1.06325 -0.00004 0.00022 -0.00131 -0.00109 -1.06434 D52 1.08365 -0.00001 0.00002 -0.00009 -0.00007 1.08358 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10463 0.00005 0.00007 0.00029 0.00037 -2.10426 D55 2.10921 0.00004 -0.00008 0.00057 0.00048 2.10970 D56 -2.10919 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D57 2.06936 0.00001 0.00015 -0.00028 -0.00012 2.06924 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D59 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D60 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D61 -2.06934 -0.00001 -0.00015 0.00027 0.00011 -2.06922 D62 -2.44918 0.00016 -0.00042 0.00674 0.00631 -2.44287 D63 1.72396 0.00001 0.00008 0.00562 0.00570 1.72967 D64 -0.38934 0.00005 -0.00015 0.00550 0.00536 -0.38398 D65 2.44919 -0.00016 0.00042 -0.00674 -0.00632 2.44287 D66 -1.72395 -0.00001 -0.00008 -0.00562 -0.00571 -1.72966 D67 0.38935 -0.00005 0.00015 -0.00551 -0.00536 0.38399 D68 -1.85762 0.00004 0.00005 -0.00189 -0.00184 -1.85945 D69 2.31318 0.00002 0.00006 -0.00223 -0.00217 2.31101 D70 0.23308 -0.00004 0.00007 -0.00326 -0.00320 0.22988 D71 1.85759 -0.00004 -0.00005 0.00190 0.00184 1.85944 D72 -0.23310 0.00004 -0.00007 0.00327 0.00321 -0.22989 D73 -2.31321 -0.00002 -0.00006 0.00223 0.00218 -2.31103 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D75 2.14154 -0.00023 -0.00006 -0.00249 -0.00255 2.13899 D76 -2.11869 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D77 -2.14151 0.00023 0.00006 0.00248 0.00254 -2.13897 D78 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D79 2.02298 0.00013 0.00026 0.00107 0.00133 2.02431 D80 2.11871 0.00011 -0.00020 0.00140 0.00120 2.11991 D81 -2.02295 -0.00013 -0.00026 -0.00108 -0.00134 -2.02429 D82 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005756 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-4.994242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627078 -0.669416 1.487377 2 6 0 -0.627072 0.669352 1.487407 3 6 0 -0.732034 1.294664 0.115815 4 6 0 -0.732045 -1.294665 0.115756 5 1 0 -0.558310 -1.277515 2.385314 6 1 0 -0.558299 1.277410 2.385372 7 1 0 -0.713102 2.387915 0.150140 8 1 0 -0.713121 -2.387917 0.150032 9 6 0 -2.038582 -0.778044 -0.556476 10 1 0 -2.103870 -1.168310 -1.580089 11 1 0 -2.903029 -1.169599 -0.011956 12 6 0 -2.038578 0.778084 -0.556437 13 1 0 -2.903019 1.169616 -0.011892 14 1 0 -2.103870 1.168401 -1.580030 15 6 0 2.341897 -0.000008 0.276347 16 1 0 3.402870 -0.000007 -0.001765 17 1 0 2.239896 -0.000024 1.371558 18 8 0 1.724870 -1.143301 -0.279920 19 8 0 1.724880 1.143306 -0.279887 20 6 0 0.434803 -0.776948 -0.762039 21 1 0 0.337453 -1.188027 -1.774505 22 6 0 0.434806 0.776978 -0.762008 23 1 0 0.337449 1.188098 -1.774456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338768 0.000000 3 C 2.397876 1.511058 0.000000 4 C 1.511058 2.397876 2.589330 0.000000 5 H 1.086648 2.145054 3.434663 2.276262 0.000000 6 H 2.145054 1.086648 2.276262 3.434663 2.554924 7 H 3.338094 2.179253 1.093953 3.682789 4.295967 8 H 2.179252 3.338094 3.682789 1.093953 2.500689 9 C 2.486258 2.874852 2.540701 1.557509 3.330886 10 H 3.440808 3.868781 3.290026 2.184894 4.257358 11 H 2.770944 3.287827 3.286660 2.178330 3.355034 12 C 2.874850 2.486256 1.557509 2.540701 3.882084 13 H 3.287819 2.770938 2.178330 3.286656 4.151229 14 H 3.868782 3.440807 2.184895 3.290029 4.908687 15 C 3.275594 3.275590 3.339312 3.339318 3.806700 16 H 4.348119 4.348116 4.334448 4.334452 4.798033 17 H 2.946360 2.946352 3.476417 3.476430 3.238771 18 O 2.979860 3.455545 3.483771 2.493171 3.512036 19 O 3.455559 2.979872 2.493174 3.483779 4.263405 20 C 2.489784 2.877389 2.534505 1.549222 3.338063 21 H 3.440807 3.875595 3.298616 2.174462 4.256112 22 C 2.877392 2.489786 1.549222 2.534505 3.887525 23 H 3.875594 3.440807 2.174460 3.298611 4.917857 6 7 8 9 10 6 H 0.000000 7 H 2.500689 0.000000 8 H 4.295967 4.775832 0.000000 9 C 3.882086 3.504211 2.201747 0.000000 10 H 4.908687 4.192214 2.532773 1.097431 0.000000 11 H 4.151239 4.180664 2.511221 1.094113 1.760028 12 C 3.330884 2.201747 3.504211 1.556127 2.200131 13 H 3.355027 2.511223 4.180659 2.199364 2.926393 14 H 4.257356 2.532772 4.192218 2.200131 2.336711 15 C 3.806694 3.879578 3.879588 4.526316 4.957432 16 H 4.798029 4.760932 4.760940 5.524713 5.846386 17 H 3.238757 3.989275 3.989295 4.756890 5.380095 18 O 4.263389 4.312557 2.770872 3.791236 4.043553 19 O 3.512050 2.770872 4.312565 4.234588 4.657620 20 C 3.887522 3.487995 2.178261 2.481913 2.695780 21 H 4.917857 4.194673 2.499457 2.701337 2.449131 22 C 3.338066 2.178261 3.487996 2.928820 3.301254 23 H 4.256114 2.499458 4.194668 3.315828 3.398600 11 12 13 14 15 11 H 0.000000 12 C 2.199364 0.000000 13 H 2.339215 1.094113 0.000000 14 H 2.926390 1.097431 1.760028 0.000000 15 C 5.381478 4.526314 5.381473 4.957435 0.000000 16 H 6.413455 5.524712 6.413451 5.846391 1.096818 17 H 5.452677 4.756885 5.452666 5.380092 1.099951 18 O 4.635725 4.234587 5.180616 4.657629 1.413250 19 O 5.180622 3.791237 4.635726 4.043553 1.413250 20 C 3.443532 2.928824 3.936100 3.301265 2.306272 21 H 3.688853 3.315841 4.377892 3.398621 3.104059 22 C 3.936099 2.481912 3.443532 2.695783 2.306271 23 H 4.377881 2.701331 3.688849 2.449128 3.104062 16 17 18 19 20 16 H 0.000000 17 H 1.799591 0.000000 18 O 2.049433 2.073576 0.000000 19 O 2.049432 2.073576 2.286608 0.000000 20 C 3.160867 2.900726 1.425106 2.363080 0.000000 21 H 3.735075 3.863723 2.039782 3.097410 1.097065 22 C 3.160867 2.900722 2.363080 1.425106 1.553926 23 H 3.735082 3.863722 3.097418 2.039781 2.212662 21 22 23 21 H 0.000000 22 C 2.212662 0.000000 23 H 2.376125 1.097065 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 -0.633730 -0.669395 1.480110 2 6 0 -0.633726 0.669374 1.480119 3 6 0 -0.730902 1.294664 0.107944 4 6 0 -0.730908 -1.294665 0.107925 5 1 0 -0.570060 -1.277479 2.378432 6 1 0 -0.570053 1.277445 2.378450 7 1 0 -0.712167 2.387915 0.142358 8 1 0 -0.712178 -2.387917 0.142324 9 6 0 -2.033609 -0.778056 -0.571721 10 1 0 -2.093085 -1.168339 -1.595682 11 1 0 -2.901132 -1.169604 -0.032111 12 6 0 -2.033607 0.778071 -0.571707 13 1 0 -2.901126 1.169611 -0.032084 14 1 0 -2.093088 1.168373 -1.595660 15 6 0 2.342071 -0.000001 0.285943 16 1 0 3.404606 -0.000003 0.013858 17 1 0 2.233854 0.000000 1.380558 18 8 0 1.728213 -1.143304 -0.273800 19 8 0 1.728219 1.143304 -0.273803 20 6 0 0.440903 -0.776960 -0.763240 21 1 0 0.349302 -1.188055 -1.776236 22 6 0 0.440904 0.776966 -0.763233 23 1 0 0.349295 1.188070 -1.776225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400979 1.1621974 1.0594350 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 674.9015349421 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\llt15\Desktop\comlab3\Q2\product_q2_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000430 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585707272 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 0.000024631 0.000093014 0.000003133 2 6 0.000024690 -0.000092985 0.000003100 3 6 -0.000076798 0.000025883 0.000002036 4 6 -0.000076762 -0.000025847 0.000002034 5 1 0.000011780 -0.000043579 -0.000011522 6 1 0.000011787 0.000043565 -0.000011532 7 1 0.000004344 -0.000022025 -0.000017264 8 1 0.000004348 0.000022014 -0.000017270 9 6 0.000059504 0.000033992 0.000038922 10 1 -0.000010015 -0.000025425 0.000013942 11 1 0.000006994 -0.000023185 -0.000015968 12 6 0.000059515 -0.000033975 0.000039011 13 1 0.000006964 0.000023181 -0.000016016 14 1 -0.000009986 0.000025438 0.000013934 15 6 0.000412670 -0.000000073 0.000182105 16 1 -0.000080974 -0.000000039 -0.000077768 17 1 -0.000072968 0.000000032 -0.000133074 18 8 -0.000131333 -0.000128343 0.000146486 19 8 -0.000131463 0.000128458 0.000146726 20 6 -0.000019576 0.000047684 -0.000167029 21 1 0.000001121 0.000042373 0.000021607 22 6 -0.000019612 -0.000047721 -0.000167141 23 1 0.000001140 -0.000042434 0.000021551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412670 RMS 0.000082434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132158 RMS 0.000032203 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=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4057D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05467 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15288 0.16000 Eigenvalues --- 0.16853 0.18523 0.21837 0.23933 0.24232 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28820 Eigenvalues --- 0.29993 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39456 0.52140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.33052456D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39862 -0.35937 -0.06183 0.02258 Iteration 1 RMS(Cart)= 0.00120168 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 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 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85549 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 0.00018 -0.00012 0.00006 2.06733 R7 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R8 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.92760 -0.00001 0.00022 -0.00003 0.00019 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 -0.00024 0.00005 -0.00019 2.94046 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R17 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R18 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 R19 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R20 2.67065 0.00013 0.00034 0.00009 0.00043 2.67108 R21 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R22 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R23 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R24 2.93650 -0.00006 0.00076 -0.00055 0.00022 2.93671 R25 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A3 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A4 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A5 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A6 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A7 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A8 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A9 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A10 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A11 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A12 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A13 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A14 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A15 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A18 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A20 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A21 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A22 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A23 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A24 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A27 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A28 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A29 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A30 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.92002 0.00009 0.00091 0.00018 0.00109 1.92112 A32 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A33 1.89919 0.00002 -0.00042 0.00049 0.00007 1.89927 A34 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A35 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A36 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A37 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A38 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A39 1.98692 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A41 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A44 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A45 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A46 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A47 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A48 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A49 1.87152 0.00003 0.00003 0.00060 0.00063 1.87215 A50 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D3 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 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 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D7 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D8 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D9 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D10 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D11 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D12 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D13 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D14 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D15 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D16 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D17 -0.95502 0.00001 0.00027 0.00004 0.00030 -0.95472 D18 1.16772 0.00002 0.00015 0.00033 0.00048 1.16819 D19 -3.07834 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 -0.00007 0.00006 -0.00001 -0.99747 D22 1.03967 -0.00002 -0.00018 -0.00027 -0.00045 1.03922 D23 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D24 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D25 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D26 -1.09754 0.00002 0.00073 0.00029 0.00102 -1.09651 D27 0.94550 0.00002 0.00023 0.00024 0.00047 0.94596 D28 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D29 1.06086 0.00000 0.00056 0.00018 0.00074 1.06160 D30 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D31 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D32 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D33 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D34 1.06433 0.00000 0.00065 -0.00029 0.00037 1.06470 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 -0.00004 -0.00030 0.95472 D38 -1.03968 0.00002 0.00018 0.00028 0.00045 -1.03922 D39 0.99745 -0.00001 0.00007 -0.00006 0.00001 0.99747 D40 3.12019 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 -0.00012 -0.00009 3.07852 D43 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D44 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D45 -3.09343 -0.00001 -0.00082 0.00018 -0.00065 -3.09407 D46 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D47 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D48 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D49 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D50 3.12661 -0.00001 -0.00056 -0.00017 -0.00074 3.12588 D51 -1.06434 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D52 1.08358 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 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 2.10970 0.00000 0.00028 -0.00022 0.00007 2.10976 D56 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D57 2.06924 0.00000 -0.00024 0.00014 -0.00010 2.06914 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10427 0.00000 -0.00004 0.00007 0.00002 2.10429 D60 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06922 0.00000 0.00024 -0.00015 0.00009 -2.06913 D62 -2.44287 0.00007 0.00319 0.00271 0.00590 -2.43696 D63 1.72967 -0.00003 0.00240 0.00256 0.00495 1.73462 D64 -0.38398 0.00007 0.00253 0.00361 0.00614 -0.37784 D65 2.44287 -0.00007 -0.00319 -0.00272 -0.00591 2.43697 D66 -1.72966 0.00003 -0.00240 -0.00256 -0.00496 -1.73462 D67 0.38399 -0.00007 -0.00253 -0.00361 -0.00614 0.37785 D68 -1.85945 -0.00002 -0.00092 -0.00202 -0.00294 -1.86240 D69 2.31101 -0.00003 -0.00109 -0.00217 -0.00327 2.30775 D70 0.22988 -0.00003 -0.00148 -0.00210 -0.00358 0.22630 D71 1.85944 0.00002 0.00093 0.00202 0.00295 1.86239 D72 -0.22989 0.00003 0.00148 0.00210 0.00359 -0.22631 D73 -2.31103 0.00003 0.00110 0.00218 0.00327 -2.30776 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13899 -0.00006 -0.00090 -0.00044 -0.00134 2.13765 D76 -2.11990 -0.00002 -0.00069 0.00016 -0.00053 -2.12043 D77 -2.13897 0.00006 0.00089 0.00044 0.00133 -2.13764 D78 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D79 2.02431 0.00004 0.00020 0.00061 0.00081 2.02512 D80 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D81 -2.02429 -0.00004 -0.00021 -0.00061 -0.00082 -2.02511 D82 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008156 0.001800 NO RMS Displacement 0.001201 0.001200 NO Predicted change in Energy=-1.504895D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627400 -0.669429 1.487168 2 6 0 -0.627396 0.669367 1.487198 3 6 0 -0.732753 1.294643 0.115737 4 6 0 -0.732762 -1.294642 0.115679 5 1 0 -0.557841 -1.277656 2.384927 6 1 0 -0.557833 1.277554 2.384984 7 1 0 -0.713843 2.387932 0.149852 8 1 0 -0.713858 -2.387934 0.149745 9 6 0 -2.038945 -0.777993 -0.556785 10 1 0 -2.104044 -1.168508 -1.580333 11 1 0 -2.903523 -1.169720 -0.012515 12 6 0 -2.038941 0.778032 -0.556749 13 1 0 -2.903515 1.169738 -0.012458 14 1 0 -2.104039 1.168595 -1.580279 15 6 0 2.343021 -0.000010 0.276616 16 1 0 3.402860 -0.000007 -0.005729 17 1 0 2.244212 -0.000030 1.371994 18 8 0 1.723638 -1.143569 -0.277056 19 8 0 1.723645 1.143575 -0.277014 20 6 0 0.434685 -0.777005 -0.761545 21 1 0 0.338429 -1.188017 -1.774160 22 6 0 0.434689 0.777037 -0.761512 23 1 0 0.338431 1.188094 -1.774109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338797 0.000000 3 C 2.397811 1.510951 0.000000 4 C 1.510951 2.397812 2.589285 0.000000 5 H 1.086623 2.145147 3.434609 2.276042 0.000000 6 H 2.145147 1.086623 2.276042 3.434609 2.555210 7 H 3.338165 2.179320 1.093985 3.682782 4.296096 8 H 2.179320 3.338165 3.682782 1.093985 2.500619 9 C 2.486360 2.874924 2.540520 1.557321 3.331216 10 H 3.440802 3.868853 3.290016 2.184670 4.257457 11 H 2.771295 3.288181 3.286605 2.178129 3.355830 12 C 2.874924 2.486360 1.557321 2.540520 3.882391 13 H 3.288178 2.771292 2.178128 3.286604 4.152033 14 H 3.868853 3.440802 2.184670 3.290018 4.908944 15 C 3.276730 3.276728 3.341017 3.341019 3.806883 16 H 4.349697 4.349696 4.335224 4.335226 4.799455 17 H 2.950850 2.950846 3.480902 3.480907 3.241892 18 O 2.977361 3.453504 3.483249 2.492180 3.508459 19 O 3.453511 2.977366 2.492182 3.483252 4.260689 20 C 2.489238 2.876952 2.534612 1.549323 3.337071 21 H 3.440642 3.875455 3.298900 2.174927 4.255506 22 C 2.876953 2.489239 1.549323 2.534612 3.886767 23 H 3.875454 3.440642 2.174927 3.298898 4.917398 6 7 8 9 10 6 H 0.000000 7 H 2.500619 0.000000 8 H 4.296096 4.775866 0.000000 9 C 3.882392 3.504043 2.201579 0.000000 10 H 4.908944 4.192192 2.532347 1.097448 0.000000 11 H 4.152037 4.180665 2.510977 1.094155 1.759893 12 C 3.331215 2.201579 3.504043 1.556025 2.200224 13 H 3.355828 2.510977 4.180663 2.199416 2.926566 14 H 4.257456 2.532347 4.192193 2.200224 2.337104 15 C 3.806880 3.881076 3.881080 4.527851 4.958834 16 H 4.799453 4.761691 4.761693 5.524687 5.845576 17 H 3.241886 3.993255 3.993263 4.761391 5.384134 18 O 4.260681 4.312200 2.769835 3.790636 4.043550 19 O 3.508464 2.769835 4.312203 4.234121 4.657851 20 C 3.886765 3.488063 2.178231 2.482090 2.696077 21 H 4.917398 4.194820 2.499703 2.702226 2.450228 22 C 3.337072 2.178231 3.488063 2.928975 3.301633 23 H 4.255507 2.499703 4.194818 3.316518 3.399530 11 12 13 14 15 11 H 0.000000 12 C 2.199416 0.000000 13 H 2.339459 1.094155 0.000000 14 H 2.926564 1.097448 1.759893 0.000000 15 C 5.383125 4.527851 5.383123 4.958834 0.000000 16 H 6.413948 5.524686 6.413947 5.845577 1.096803 17 H 5.457491 4.761389 5.457487 5.384133 1.099825 18 O 4.634791 4.234121 5.179957 4.657854 1.413477 19 O 5.179959 3.790637 4.634791 4.043550 1.413477 20 C 3.443676 2.928977 3.936308 3.301637 2.307216 21 H 3.689712 3.316523 4.378676 3.399539 3.104100 22 C 3.936308 2.482090 3.443676 2.696078 2.307215 23 H 4.378672 2.702223 3.689710 2.450227 3.104101 16 17 18 19 20 16 H 0.000000 17 H 1.800163 0.000000 18 O 2.049668 2.073173 0.000000 19 O 2.049667 2.073173 2.287144 0.000000 20 C 3.159912 2.903457 1.424955 2.363221 0.000000 21 H 3.732218 3.865437 2.040122 3.097837 1.097081 22 C 3.159912 2.903456 2.363221 1.424955 1.554042 23 H 3.732221 3.865437 3.097841 2.040122 2.212727 21 22 23 21 H 0.000000 22 C 2.212727 0.000000 23 H 2.376111 1.097081 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 -0.632556 -0.669403 1.479908 2 6 0 -0.632554 0.669394 1.479912 3 6 0 -0.731206 1.294642 0.107941 4 6 0 -0.731208 -1.294643 0.107933 5 1 0 -0.567386 -1.277613 2.378008 6 1 0 -0.567383 1.277598 2.378016 7 1 0 -0.712464 2.387933 0.142126 8 1 0 -0.712469 -2.387933 0.142111 9 6 0 -2.034089 -0.778009 -0.570920 10 1 0 -2.094182 -1.168545 -1.594767 11 1 0 -2.901317 -1.169728 -0.030876 12 6 0 -2.034088 0.778016 -0.570914 13 1 0 -2.901315 1.169731 -0.030865 14 1 0 -2.094183 1.168559 -1.594758 15 6 0 2.343747 0.000000 0.283882 16 1 0 3.404954 -0.000001 0.006722 17 1 0 2.239584 0.000000 1.378763 18 8 0 1.727082 -1.143572 -0.272791 19 8 0 1.727084 1.143572 -0.272792 20 6 0 0.440512 -0.777019 -0.763583 21 1 0 0.349209 -1.188052 -1.776648 22 6 0 0.440513 0.777022 -0.763580 23 1 0 0.349206 1.188059 -1.776643 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623322 1.0593506 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 674.9093427278 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\llt15\Desktop\comlab3\Q2\product_q2_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709201 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 0.000013790 0.000120116 0.000036129 2 6 0.000013819 -0.000120138 0.000036126 3 6 -0.000011656 0.000040313 -0.000100479 4 6 -0.000011626 -0.000040288 -0.000100459 5 1 0.000004277 -0.000033221 0.000014013 6 1 0.000004279 0.000033223 0.000014021 7 1 0.000003065 -0.000042721 0.000003873 8 1 0.000003066 0.000042725 0.000003877 9 6 -0.000019792 -0.000026142 0.000028256 10 1 -0.000002790 0.000002509 0.000007382 11 1 0.000014633 0.000007306 -0.000019029 12 6 -0.000019779 0.000026157 0.000028281 13 1 0.000014625 -0.000007304 -0.000019040 14 1 -0.000002781 -0.000002505 0.000007376 15 6 -0.000024462 -0.000000032 -0.000003632 16 1 -0.000043917 -0.000000012 -0.000007422 17 1 0.000027557 0.000000028 -0.000056178 18 8 0.000064154 -0.000090863 0.000070445 19 8 0.000064108 0.000090914 0.000070578 20 6 -0.000043621 0.000164810 -0.000032597 21 1 -0.000001670 0.000025173 0.000025585 22 6 -0.000043623 -0.000164849 -0.000032666 23 1 -0.000001656 -0.000025200 0.000025561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164849 RMS 0.000049796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110148 RMS 0.000021025 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 5.1092D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06888 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09269 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21797 0.24125 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34231 0.35729 0.35945 0.36215 0.37020 Eigenvalues --- 0.39111 0.39616 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53502804D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34797 -0.40178 0.04207 0.01163 0.00011 Iteration 1 RMS(Cart)= 0.00072555 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00007 -0.00001 -0.00008 -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 2.94038 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 -0.00005 -0.00003 -0.00009 2.07257 R18 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 R19 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R21 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R22 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R23 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R24 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R25 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16485 0.00002 0.00011 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 2.16485 0.00002 0.00011 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 0.00007 0.00017 1.88949 A9 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 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 0.00007 0.00017 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 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 -0.00004 0.00005 0.00001 1.91181 A20 1.90623 0.00001 -0.00003 0.00011 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 -0.00004 0.00004 1.93697 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00004 0.00004 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 1.92112 0.00000 0.00038 -0.00026 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 -0.00025 0.00016 -0.00009 1.92907 A35 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 A38 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A41 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A44 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A46 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A47 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A48 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A49 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A50 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D3 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12551 0.00000 -0.00002 -0.00005 -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 0.99704 D8 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D9 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D10 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D11 -3.12551 0.00000 0.00002 0.00005 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 -0.99704 D14 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D15 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D16 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D17 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D18 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D19 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D20 -3.12038 -0.00001 -0.00007 0.00001 -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 -0.00007 -3.07860 D25 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D26 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D27 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D28 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D29 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D30 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D31 -1.03101 -0.00001 0.00009 -0.00016 -0.00008 -1.03108 D32 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D33 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D34 1.06470 -0.00001 0.00010 -0.00004 0.00006 1.06475 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 -0.00001 0.00006 3.12044 D41 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D42 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D43 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D44 1.09651 0.00000 -0.00026 0.00006 -0.00020 1.09630 D45 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D46 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D47 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D48 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D49 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D50 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D51 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D52 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D55 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D56 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D57 2.06914 0.00000 -0.00002 -0.00007 -0.00009 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 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D62 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D63 1.73462 0.00003 0.00125 0.00187 0.00313 1.73774 D64 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D65 2.43697 -0.00001 -0.00159 -0.00148 -0.00308 2.43389 D66 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73774 D67 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D68 -1.86240 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D69 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 D70 0.22630 -0.00001 -0.00098 -0.00080 -0.00179 0.22452 D71 1.86239 0.00002 0.00084 0.00092 0.00176 1.86415 D72 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D73 -2.30776 0.00001 0.00091 0.00082 0.00173 -2.30603 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13731 D76 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D77 -2.13764 0.00001 0.00036 -0.00003 0.00033 -2.13731 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02512 0.00001 0.00022 0.00004 0.00026 2.02537 D80 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D81 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.109680D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627720 -0.669405 1.487215 2 6 0 -0.627716 0.669344 1.487245 3 6 0 -0.733112 1.294556 0.115681 4 6 0 -0.733119 -1.294555 0.115624 5 1 0 -0.557951 -1.277814 2.384867 6 1 0 -0.557944 1.277713 2.384924 7 1 0 -0.714140 2.387803 0.149765 8 1 0 -0.714154 -2.387804 0.149659 9 6 0 -2.039187 -0.777971 -0.556994 10 1 0 -2.104141 -1.168488 -1.580553 11 1 0 -2.903866 -1.169728 -0.012943 12 6 0 -2.039183 0.778009 -0.556959 13 1 0 -2.903859 1.169746 -0.012889 14 1 0 -2.104136 1.168572 -1.580500 15 6 0 2.343566 -0.000011 0.276552 16 1 0 3.402704 -0.000007 -0.008238 17 1 0 2.247178 -0.000034 1.372064 18 8 0 1.723195 -1.143822 -0.275637 19 8 0 1.723202 1.143828 -0.275588 20 6 0 0.434694 -0.776887 -0.761085 21 1 0 0.338952 -1.187767 -1.773777 22 6 0 0.434698 0.776921 -0.761051 23 1 0 0.338957 1.187846 -1.773724 --------------------------------------------------------------------- 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 2.589111 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555527 7 H 3.338078 2.179317 1.093943 3.682566 4.296141 8 H 2.179317 3.338078 3.682566 1.093943 2.500526 9 C 2.486527 2.875045 2.540412 1.557269 3.331433 10 H 3.440945 3.868958 3.289911 2.184630 4.257605 11 H 2.771576 3.288404 3.286550 2.178130 3.356261 12 C 2.875045 2.486527 1.557269 2.540412 3.882627 13 H 3.288404 2.771576 2.178130 3.286550 4.152477 14 H 3.868958 3.440945 2.184630 3.289911 4.909137 15 C 3.277550 3.277550 3.341815 3.341816 3.807437 16 H 4.350723 4.350723 4.335461 4.335461 4.800680 17 H 2.954041 2.954040 3.483761 3.483763 3.244571 18 O 2.976495 3.452841 3.483140 2.491844 3.507116 19 O 3.452842 2.976497 2.491844 3.483141 4.259815 20 C 2.489002 2.876680 2.534436 1.549318 3.336658 21 H 3.440526 3.875251 3.298682 2.174988 4.255215 22 C 2.876681 2.489002 1.549318 2.534436 3.886398 23 H 3.875251 3.440526 2.174988 3.298681 4.917093 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775608 0.000000 9 C 3.882627 3.503910 2.201508 0.000000 10 H 4.909137 4.192053 2.532278 1.097449 0.000000 11 H 4.152478 4.180598 2.510974 1.094137 1.759819 12 C 3.331433 2.201508 3.503910 1.555979 2.200184 13 H 3.356260 2.510974 4.180598 2.199388 2.926509 14 H 4.257605 2.532277 4.192053 2.200184 2.337060 15 C 3.807436 3.881662 3.881663 4.528636 4.959463 16 H 4.800679 4.761828 4.761829 5.524539 5.844900 17 H 3.244569 3.995646 3.995649 4.764386 5.386763 18 O 4.259813 4.312070 2.769303 3.790584 4.043751 19 O 3.507118 2.769303 4.312071 4.234155 4.658142 20 C 3.886397 3.487798 2.178155 2.482285 2.696398 21 H 4.917093 4.194487 2.499745 2.702598 2.450798 22 C 3.336658 2.178155 3.487798 2.929067 3.301803 23 H 4.255216 2.499745 4.194487 3.316690 3.399757 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 5.384012 4.528636 5.384011 4.959463 0.000000 16 H 6.414132 5.524539 6.414131 5.844901 1.096758 17 H 5.460740 4.764386 5.460739 5.386762 1.099744 18 O 4.634585 4.234154 5.179891 4.658143 1.413533 19 O 5.179891 3.790584 4.634585 4.043750 1.413533 20 C 3.443839 2.929067 3.936384 3.301804 2.307384 21 H 3.690085 3.316692 4.378860 3.399760 3.103723 22 C 3.936384 2.482285 3.443838 2.696398 2.307384 23 H 4.378859 2.702597 3.690084 2.450797 3.103723 16 17 18 19 20 16 H 0.000000 17 H 1.800132 0.000000 18 O 2.049527 2.073096 0.000000 19 O 2.049527 2.073096 2.287649 0.000000 20 C 3.159019 2.904983 1.424969 2.363282 0.000000 21 H 3.730211 3.866310 2.040217 3.097911 1.097056 22 C 3.159019 2.904983 2.363283 1.424969 1.553808 23 H 3.730212 3.866310 3.097912 2.040217 2.212415 21 22 23 21 H 0.000000 22 C 2.212415 0.000000 23 H 2.375613 1.097056 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 -0.632222 -0.669376 1.479900 2 6 0 -0.632221 0.669373 1.479902 3 6 0 -0.731373 1.294556 0.107859 4 6 0 -0.731374 -1.294556 0.107857 5 1 0 -0.566539 -1.277766 2.377873 6 1 0 -0.566538 1.277761 2.377876 7 1 0 -0.712560 2.387804 0.142006 8 1 0 -0.712561 -2.387804 0.142001 9 6 0 -2.034368 -0.777989 -0.570711 10 1 0 -2.094661 -1.168528 -1.594546 11 1 0 -2.901514 -1.169736 -0.030593 12 6 0 -2.034367 0.777991 -0.570709 13 1 0 -2.901513 1.169738 -0.030590 14 1 0 -2.094661 1.168532 -1.594543 15 6 0 2.344543 0.000000 0.282762 16 1 0 3.404966 0.000000 0.002796 17 1 0 2.243169 0.000000 1.377824 18 8 0 1.726696 -1.143825 -0.272221 19 8 0 1.726696 1.143825 -0.272221 20 6 0 0.440417 -0.776903 -0.763538 21 1 0 0.349286 -1.187805 -1.776646 22 6 0 0.440417 0.776904 -0.763537 23 1 0 0.349286 1.187808 -1.776644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066114210 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\llt15\Desktop\comlab3\Q2\product_q2_631G_llt15.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709602 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 0.000001413 0.000043770 0.000021317 2 6 0.000001435 -0.000043772 0.000021321 3 6 0.000002100 0.000024199 -0.000058768 4 6 0.000002115 -0.000024188 -0.000058758 5 1 0.000001154 -0.000010993 0.000005536 6 1 0.000001153 0.000010993 0.000005534 7 1 0.000002367 -0.000015242 0.000005303 8 1 0.000002364 0.000015239 0.000005302 9 6 -0.000011657 -0.000031738 0.000011104 10 1 0.000003076 0.000002703 0.000004402 11 1 0.000009778 0.000003288 -0.000003649 12 6 -0.000011653 0.000031745 0.000011121 13 1 0.000009775 -0.000003289 -0.000003653 14 1 0.000003076 -0.000002706 0.000004401 15 6 -0.000004438 -0.000000006 -0.000061569 16 1 0.000015839 -0.000000009 0.000024748 17 1 0.000010299 0.000000004 -0.000002757 18 8 0.000045117 0.000011829 0.000043937 19 8 0.000045094 -0.000011814 0.000043972 20 6 -0.000055716 0.000082378 -0.000014494 21 1 -0.000008487 0.000007018 0.000005086 22 6 -0.000055719 -0.000082382 -0.000014517 23 1 -0.000008485 -0.000007027 0.000005080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082382 RMS 0.000026922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067060 RMS 0.000011627 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14624 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25840 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39446 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19984143D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13229 -0.03233 -0.19069 0.08483 0.00591 Iteration 1 RMS(Cart)= 0.00014813 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 -0.00001 -0.00005 2.94276 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R18 2.07822 0.00000 -0.00011 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 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R23 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R24 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R25 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 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 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A8 1.88949 0.00000 0.00000 0.00001 0.00001 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 0.00000 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 -0.00001 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 -0.00001 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A33 1.89905 0.00002 0.00003 0.00010 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 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A38 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A41 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A44 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A45 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A46 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A47 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A48 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A49 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A50 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D3 3.14072 0.00000 -0.00008 0.00006 -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 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D8 -0.01529 0.00000 0.00005 -0.00009 -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 0.00004 0.00003 0.00007 -3.12539 D12 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D13 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D14 0.01529 0.00000 -0.00005 0.00009 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 -0.00004 -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 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D27 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D28 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D29 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D30 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D31 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D32 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D33 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D34 1.06475 0.00000 -0.00004 0.00005 0.00000 1.06475 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 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D45 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D46 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D47 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D48 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D49 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D50 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D51 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D52 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 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 -0.00004 0.00000 -0.00004 2.10971 D56 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D57 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00004 -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 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D63 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D64 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D65 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D66 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 D67 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D68 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D69 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D70 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D71 1.86415 0.00001 0.00031 0.00015 0.00046 1.86460 D72 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D73 -2.30603 0.00001 0.00030 0.00010 0.00040 -2.30562 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D76 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D77 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D80 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D81 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011427D-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(3,22) 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(4,20) 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(15,16) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4135 -DE/DX = 0.0 ! ! R21 R(18,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,22) 1.425 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.0971 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5538 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -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) 114.4405 -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) 108.2596 -DE/DX = 0.0 ! ! A9 A(2,3,22) 108.8346 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.069 -DE/DX = 0.0 ! ! A11 A(7,3,22) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,22) 106.0766 -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(1,4,20) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,20) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,20) 106.0766 -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) 110.8463 -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) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.0784 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.8076 -DE/DX = 0.0 ! ! A33 A(16,15,19) 108.8075 -DE/DX = 0.0 ! ! A34 A(17,15,18) 110.5276 -DE/DX = 0.0 ! ! A35 A(17,15,19) 110.5276 -DE/DX = 0.0 ! ! A36 A(18,15,19) 108.0348 -DE/DX = 0.0 ! ! A37 A(15,18,20) 108.7574 -DE/DX = 0.0 ! ! A38 A(15,19,22) 108.7574 -DE/DX = 0.0 ! ! A39 A(4,20,18) 113.7507 -DE/DX = 0.0 ! ! A40 A(4,20,21) 109.3555 -DE/DX = 0.0 ! ! A41 A(4,20,22) 109.5188 -DE/DX = 0.0 ! ! A42 A(18,20,21) 107.2743 -DE/DX = 0.0 ! ! A43 A(18,20,22) 104.9214 -DE/DX = 0.0 ! ! A44 A(21,20,22) 111.9965 -DE/DX = 0.0 ! ! A45 A(3,22,19) 113.7507 -DE/DX = 0.0 ! ! A46 A(3,22,20) 109.5188 -DE/DX = 0.0 ! ! A47 A(3,22,23) 109.3555 -DE/DX = 0.0 ! ! A48 A(19,22,20) 104.9214 -DE/DX = 0.0 ! ! A49 A(19,22,23) 107.2743 -DE/DX = 0.0 ! ! A50 A(20,22,23) 111.9965 -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) -57.749 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) 57.1264 -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(5,1,4,20) -122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0752 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.749 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) -57.1264 -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(6,2,3,22) 122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9376 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3723 -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(22,3,12,9) 61.971 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) -176.3907 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) -59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -62.8136 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) 54.2163 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) 177.2901 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 60.8196 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) 177.8495 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -59.0767 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -179.098 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) -62.0681 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) 61.0057 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.3722 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9376 -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) 178.7878 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) 59.7005 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) 176.3907 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) -61.971 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 62.8135 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) -177.2902 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) -54.2164 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -60.8196 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 59.0766 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) -177.8496 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 179.098 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) -61.0058 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) 62.068 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.573 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.8797 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.8796 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5473 -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(16,15,18,20) -139.4516 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 99.5654 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -21.4783 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 139.4517 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -99.5654 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 21.4784 -DE/DX = 0.0 ! ! D68 D(15,18,20,4) -106.8078 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 132.1254 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 12.8638 -DE/DX = 0.0 ! ! D71 D(15,19,22,3) 106.8077 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -12.8639 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -132.1255 -DE/DX = 0.0 ! ! D74 D(4,20,22,3) 0.0 -DE/DX = 0.0 ! ! D75 D(4,20,22,19) 122.4587 -DE/DX = 0.0 ! ! D76 D(4,20,22,23) -121.496 -DE/DX = 0.0 ! ! D77 D(18,20,22,3) -122.4586 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0001 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 116.0453 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 121.4962 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -116.0452 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627720 -0.669405 1.487215 2 6 0 -0.627716 0.669344 1.487245 3 6 0 -0.733112 1.294556 0.115681 4 6 0 -0.733119 -1.294555 0.115624 5 1 0 -0.557951 -1.277814 2.384867 6 1 0 -0.557944 1.277713 2.384924 7 1 0 -0.714140 2.387803 0.149765 8 1 0 -0.714154 -2.387804 0.149659 9 6 0 -2.039187 -0.777971 -0.556994 10 1 0 -2.104141 -1.168488 -1.580553 11 1 0 -2.903866 -1.169728 -0.012943 12 6 0 -2.039183 0.778009 -0.556959 13 1 0 -2.903859 1.169746 -0.012889 14 1 0 -2.104136 1.168572 -1.580500 15 6 0 2.343566 -0.000011 0.276552 16 1 0 3.402704 -0.000007 -0.008238 17 1 0 2.247178 -0.000034 1.372064 18 8 0 1.723195 -1.143822 -0.275637 19 8 0 1.723202 1.143828 -0.275588 20 6 0 0.434694 -0.776887 -0.761085 21 1 0 0.338952 -1.187767 -1.773777 22 6 0 0.434698 0.776921 -0.761051 23 1 0 0.338957 1.187846 -1.773724 --------------------------------------------------------------------- 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 2.589111 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555527 7 H 3.338078 2.179317 1.093943 3.682566 4.296141 8 H 2.179317 3.338078 3.682566 1.093943 2.500526 9 C 2.486527 2.875045 2.540412 1.557269 3.331433 10 H 3.440945 3.868958 3.289911 2.184630 4.257605 11 H 2.771576 3.288404 3.286550 2.178130 3.356261 12 C 2.875045 2.486527 1.557269 2.540412 3.882627 13 H 3.288404 2.771576 2.178130 3.286550 4.152477 14 H 3.868958 3.440945 2.184630 3.289911 4.909137 15 C 3.277550 3.277550 3.341815 3.341816 3.807437 16 H 4.350723 4.350723 4.335461 4.335461 4.800680 17 H 2.954041 2.954040 3.483761 3.483763 3.244571 18 O 2.976495 3.452841 3.483140 2.491844 3.507116 19 O 3.452842 2.976497 2.491844 3.483141 4.259815 20 C 2.489002 2.876680 2.534436 1.549318 3.336658 21 H 3.440526 3.875251 3.298682 2.174988 4.255215 22 C 2.876681 2.489002 1.549318 2.534436 3.886398 23 H 3.875251 3.440526 2.174988 3.298681 4.917093 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775608 0.000000 9 C 3.882627 3.503910 2.201508 0.000000 10 H 4.909137 4.192053 2.532278 1.097449 0.000000 11 H 4.152478 4.180598 2.510974 1.094137 1.759819 12 C 3.331433 2.201508 3.503910 1.555979 2.200184 13 H 3.356260 2.510974 4.180598 2.199388 2.926509 14 H 4.257605 2.532277 4.192053 2.200184 2.337060 15 C 3.807436 3.881662 3.881663 4.528636 4.959463 16 H 4.800679 4.761828 4.761829 5.524539 5.844900 17 H 3.244569 3.995646 3.995649 4.764386 5.386763 18 O 4.259813 4.312070 2.769303 3.790584 4.043751 19 O 3.507118 2.769303 4.312071 4.234155 4.658142 20 C 3.886397 3.487798 2.178155 2.482285 2.696398 21 H 4.917093 4.194487 2.499745 2.702598 2.450798 22 C 3.336658 2.178155 3.487798 2.929067 3.301803 23 H 4.255216 2.499745 4.194487 3.316690 3.399757 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 5.384012 4.528636 5.384011 4.959463 0.000000 16 H 6.414132 5.524539 6.414131 5.844901 1.096758 17 H 5.460740 4.764386 5.460739 5.386762 1.099744 18 O 4.634585 4.234154 5.179891 4.658143 1.413533 19 O 5.179891 3.790584 4.634585 4.043750 1.413533 20 C 3.443839 2.929067 3.936384 3.301804 2.307384 21 H 3.690085 3.316692 4.378860 3.399760 3.103723 22 C 3.936384 2.482285 3.443838 2.696398 2.307384 23 H 4.378859 2.702597 3.690084 2.450797 3.103723 16 17 18 19 20 16 H 0.000000 17 H 1.800132 0.000000 18 O 2.049527 2.073096 0.000000 19 O 2.049527 2.073096 2.287649 0.000000 20 C 3.159019 2.904983 1.424969 2.363282 0.000000 21 H 3.730211 3.866310 2.040217 3.097911 1.097056 22 C 3.159019 2.904983 2.363283 1.424969 1.553808 23 H 3.730212 3.866310 3.097912 2.040217 2.212415 21 22 23 21 H 0.000000 22 C 2.212415 0.000000 23 H 2.375613 1.097056 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 -0.632222 -0.669376 1.479900 2 6 0 -0.632221 0.669373 1.479902 3 6 0 -0.731373 1.294556 0.107859 4 6 0 -0.731374 -1.294556 0.107857 5 1 0 -0.566539 -1.277766 2.377873 6 1 0 -0.566538 1.277761 2.377876 7 1 0 -0.712560 2.387804 0.142006 8 1 0 -0.712561 -2.387804 0.142001 9 6 0 -2.034368 -0.777989 -0.570711 10 1 0 -2.094661 -1.168528 -1.594546 11 1 0 -2.901514 -1.169736 -0.030593 12 6 0 -2.034367 0.777991 -0.570709 13 1 0 -2.901513 1.169738 -0.030590 14 1 0 -2.094661 1.168532 -1.594543 15 6 0 2.344543 0.000000 0.282762 16 1 0 3.404966 0.000000 0.002796 17 1 0 2.243169 0.000000 1.377824 18 8 0 1.726696 -1.143825 -0.272221 19 8 0 1.726696 1.143825 -0.272221 20 6 0 0.440417 -0.776903 -0.763538 21 1 0 0.349286 -1.187805 -1.776646 22 6 0 0.440417 0.776904 -0.763537 23 1 0 0.349286 1.187808 -1.776644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 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 -- 1.38528 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 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 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 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 8 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 19 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 23 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 24 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 -0.00004 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47 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 48 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 49 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 50 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 51 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 52 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 53 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 54 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 55 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 56 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 57 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 58 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 59 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 60 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 62 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 64 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 65 7 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 66 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 67 8 H 1S 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0.05990 180 3PY -0.00262 -0.00755 0.00000 0.00000 0.00000 181 3PZ -0.00020 -0.00141 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00023 -0.00109 -0.00487 0.00000 183 4YY 0.00001 -0.00028 -0.00115 -0.00452 0.00000 184 4ZZ 0.00000 0.00011 -0.00129 -0.00127 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00005 0.00027 0.00000 0.00000 0.00000 188 23 H 1S -0.00002 -0.00097 -0.00183 0.03050 0.00032 189 2S -0.00097 -0.00360 -0.00100 0.01208 -0.00025 176 177 178 179 180 176 2PY 0.41023 177 2PZ 0.00000 0.41201 178 3S 0.00000 0.00000 0.33546 179 3PX 0.00000 0.00000 0.00000 0.05702 180 3PY 0.09375 0.00000 0.00000 0.00000 0.08169 181 3PZ 0.00000 0.08640 0.00000 0.00000 0.00000 182 4XX 0.00000 0.00000 -0.00633 0.00000 0.00000 183 4YY 0.00000 0.00000 -0.00255 0.00000 0.00000 184 4ZZ 0.00000 0.00000 0.00099 0.00000 0.00000 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.01484 0.08480 0.03998 0.00103 0.00667 189 2S 0.00949 0.05441 0.01803 0.00061 0.00686 181 182 183 184 185 181 3PZ 0.06335 182 4XX 0.00000 0.00341 183 4YY 0.00000 -0.00030 0.00183 184 4ZZ 0.00000 -0.00046 -0.00012 0.00220 185 4XY 0.00000 0.00000 0.00000 0.00000 0.00133 186 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 187 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 23 H 1S 0.04257 -0.00151 -0.00094 0.00627 0.00003 189 2S 0.03892 -0.00416 -0.00156 0.00681 0.00000 186 187 188 189 186 4XZ 0.00187 187 4YZ 0.00000 0.00102 188 23 H 1S 0.00014 0.00212 0.22177 189 2S 0.00005 0.00043 0.11748 0.17058 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.57244 19 2PY 0.76837 20 2PZ 0.71952 21 3S 0.52502 22 3PX 0.42257 23 3PY 0.19649 24 3PZ 0.20269 25 4XX -0.02404 26 4YY 0.00293 27 4ZZ 0.00779 28 4XY 0.00574 29 4XZ 0.00254 30 4YZ 0.01428 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99291 47 2S 0.68139 48 2PX 0.68370 49 2PY 0.72317 50 2PZ 0.69257 51 3S 0.58887 52 3PX 0.23186 53 3PY 0.29443 54 3PZ 0.23490 55 4XX -0.00571 56 4YY 0.01097 57 4ZZ -0.00379 58 4XY 0.00546 59 4XZ 0.01077 60 4YZ 0.00647 61 5 H 1S 0.53063 62 2S 0.33829 63 6 H 1S 0.53063 64 2S 0.33829 65 7 H 1S 0.53453 66 2S 0.33361 67 8 H 1S 0.53453 68 2S 0.33361 69 9 C 1S 1.99223 70 2S 0.68010 71 2PX 0.69711 72 2PY 0.68298 73 2PZ 0.71298 74 3S 0.59657 75 3PX 0.29641 76 3PY 0.27492 77 3PZ 0.31778 78 4XX 0.00155 79 4YY -0.00242 80 4ZZ 0.00533 81 4XY 0.00710 82 4XZ 0.00687 83 4YZ 0.00696 84 10 H 1S 0.53121 85 2S 0.33292 86 11 H 1S 0.53091 87 2S 0.32221 88 12 C 1S 1.99223 89 2S 0.68010 90 2PX 0.69711 91 2PY 0.68298 92 2PZ 0.71298 93 3S 0.59657 94 3PX 0.29641 95 3PY 0.27492 96 3PZ 0.31778 97 4XX 0.00155 98 4YY -0.00242 99 4ZZ 0.00533 100 4XY 0.00710 101 4XZ 0.00687 102 4YZ 0.00696 103 13 H 1S 0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33292 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 H 1S 0.54209 123 2S 0.31911 124 17 H 1S 0.54247 125 2S 0.33106 126 18 O 1S 1.99232 127 2S 0.89334 128 2PX 0.87749 129 2PY 0.96183 130 2PZ 1.07858 131 3S 1.01987 132 3PX 0.47568 133 3PY 0.56538 134 3PZ 0.63507 135 4XX 0.00631 136 4YY -0.00268 137 4ZZ -0.01086 138 4XY 0.00775 139 4XZ 0.00335 140 4YZ 0.00529 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96183 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 C 1S 1.99261 157 2S 0.69756 158 2PX 0.60435 159 2PY 0.70764 160 2PZ 0.71347 161 3S 0.48199 162 3PX 0.13255 163 3PY 0.23491 164 3PZ 0.25930 165 4XX 0.00637 166 4YY -0.00086 167 4ZZ 0.00668 168 4XY 0.01078 169 4XZ 0.01509 170 4YZ 0.00783 171 21 H 1S 0.53916 172 2S 0.32744 173 22 C 1S 1.99261 174 2S 0.69756 175 2PX 0.60435 176 2PY 0.70764 177 2PZ 0.71347 178 3S 0.48199 179 3PX 0.13255 180 3PY 0.23491 181 3PZ 0.25930 182 4XX 0.00637 183 4YY -0.00086 184 4ZZ 0.00668 185 4XY 0.01078 186 4XZ 0.01509 187 4YZ 0.00783 188 23 H 1S 0.53916 189 2S 0.32744 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 5.082385 0.008008 0.005446 -0.042708 4 C 0.360505 -0.045469 0.008008 5.082385 -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 -0.043913 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 -0.043913 -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 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 17 H 0.001422 0.001422 0.002649 0.002649 0.000313 0.000313 18 O 0.005344 -0.000935 0.000024 -0.049861 0.000132 -0.000027 19 O -0.000935 0.005344 -0.049861 0.000024 -0.000027 0.000132 20 C -0.026687 -0.028431 -0.048107 0.343218 0.002309 0.000063 21 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 22 C -0.028431 -0.026687 0.343218 -0.048107 0.000063 0.002309 23 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 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 -0.043913 0.001133 0.001518 0.327552 4 C 0.000148 0.369219 0.327552 -0.036319 -0.025572 -0.043913 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 0.367222 0.351543 10 H -0.000157 -0.001858 0.360620 0.605967 -0.036783 -0.032473 11 H -0.000133 -0.002562 0.367222 -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 0.367222 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 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 17 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 18 O -0.000065 0.000432 0.002811 0.000069 -0.000061 0.000215 19 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 20 C 0.005480 -0.037270 -0.033795 -0.005205 0.003783 -0.016249 21 H -0.000193 -0.003932 0.000160 0.006535 -0.000230 0.000491 22 C -0.037270 0.005480 -0.016249 0.001435 0.000220 -0.033795 23 H -0.003932 -0.000193 0.000491 -0.000441 0.000020 0.000160 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 0.000368 0.001422 0.005344 2 C -0.004543 0.005205 0.001171 0.000368 0.001422 -0.000935 3 C -0.025572 -0.036319 0.000408 -0.000444 0.002649 0.000024 4 C 0.001518 0.001133 0.000408 -0.000444 0.002649 -0.049861 5 H -0.000009 0.000018 -0.000082 -0.000003 0.000313 0.000132 6 H 0.000506 -0.000170 -0.000082 -0.000003 0.000313 -0.000027 7 H -0.002562 -0.001858 -0.000365 -0.000004 0.000090 -0.000065 8 H -0.000133 -0.000157 -0.000365 -0.000004 0.000090 0.000432 9 C -0.030269 -0.032473 -0.000047 0.000014 -0.000086 0.002811 10 H 0.004279 -0.008683 -0.000008 0.000000 -0.000003 0.000069 11 H -0.009863 0.004279 0.000002 0.000000 0.000001 -0.000061 12 C 0.367222 0.360620 -0.000047 0.000014 -0.000086 0.000215 13 H 0.583397 -0.036783 0.000002 0.000000 0.000001 0.000001 14 H -0.036783 0.605967 -0.000008 0.000000 -0.000003 0.000001 15 C 0.000002 -0.000008 4.639607 0.364983 0.358832 0.264797 16 H 0.000000 0.000000 0.364983 0.627349 -0.069857 -0.034084 17 H 0.000001 -0.000003 0.358832 -0.069857 0.673620 -0.049626 18 O 0.000001 0.000001 0.264797 -0.034084 -0.049626 8.247638 19 O -0.000061 0.000069 0.264797 -0.034084 -0.049626 -0.048662 20 C 0.000220 0.001435 -0.059602 0.003252 0.001235 0.246287 21 H 0.000020 -0.000441 0.006309 0.000260 -0.000527 -0.041649 22 C 0.003783 -0.005205 -0.059602 0.003252 0.001235 -0.036361 23 H -0.000230 0.006535 0.006309 0.000260 -0.000527 0.002296 19 20 21 22 23 1 C -0.000935 -0.026687 0.005960 -0.028431 0.000872 2 C 0.005344 -0.028431 0.000872 -0.026687 0.005960 3 C -0.049861 -0.048107 0.002838 0.343218 -0.064674 4 C 0.000024 0.343218 -0.064674 -0.048107 0.002838 5 H -0.000027 0.002309 -0.000173 0.000063 0.000019 6 H 0.000132 0.000063 0.000019 0.002309 -0.000173 7 H 0.000432 0.005480 -0.000193 -0.037270 -0.003932 8 H -0.000065 -0.037270 -0.003932 0.005480 -0.000193 9 C 0.000215 -0.033795 0.000160 -0.016249 0.000491 10 H 0.000001 -0.005205 0.006535 0.001435 -0.000441 11 H 0.000001 0.003783 -0.000230 0.000220 0.000020 12 C 0.002811 -0.016249 0.000491 -0.033795 0.000160 13 H -0.000061 0.000220 0.000020 0.003783 -0.000230 14 H 0.000069 0.001435 -0.000441 -0.005205 0.006535 15 C 0.264797 -0.059602 0.006309 -0.059602 0.006309 16 H -0.034084 0.003252 0.000260 0.003252 0.000260 17 H -0.049626 0.001235 -0.000527 0.001235 -0.000527 18 O -0.048662 0.246287 -0.041649 -0.036361 0.002296 19 O 8.247638 -0.036361 0.002296 0.246287 -0.041649 20 C -0.036361 4.892630 0.365726 0.331143 -0.034798 21 H 0.002296 0.365726 0.627299 -0.034798 -0.005568 22 C 0.246287 0.331143 -0.034798 4.892630 0.365726 23 H -0.041649 -0.034798 -0.005568 0.365726 0.627299 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 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 0.211411 16 H 0.138806 17 H 0.126467 18 O -0.508716 19 O -0.508716 20 C 0.129724 21 H 0.133402 22 C 0.129724 23 H 0.133402 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 0.476684 18 O -0.508716 19 O -0.508716 20 C 0.263126 22 C 0.263126 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 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= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066114210D+02 E-N=-2.515053751978D+03 KE= 4.960199763154D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497109 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149503 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410118 1.247952 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418582 34 O -0.348714 1.567187 35 O -0.344940 1.574101 36 O -0.325571 2.237077 37 O -0.309059 1.459703 38 O -0.302317 1.580024 39 O -0.261942 1.612209 40 O -0.257652 2.138171 41 O -0.232180 1.732964 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647516 47 V 0.139419 1.036994 48 V 0.145294 1.227537 49 V 0.145501 1.326064 50 V 0.161939 1.279273 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720956 57 V 0.211609 1.642390 58 V 0.224739 1.678882 59 V 0.228396 1.345012 60 V 0.238406 2.262717 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084211 67 V 0.414580 2.306764 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527165 1.955131 71 V 0.535601 1.884555 72 V 0.540798 2.627000 73 V 0.559943 2.117024 74 V 0.564685 2.336914 75 V 0.581442 1.864690 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727388 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258092 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520542 94 V 0.856024 2.398335 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818867 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792776 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597611 106 V 1.008642 2.595914 107 V 1.070070 2.655764 108 V 1.107316 2.604108 109 V 1.108403 2.749575 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447028 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718288 152 V 2.250939 3.954374 153 V 2.282066 3.635575 154 V 2.285167 3.656076 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199763154D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|6-31G(d)|C9H12O2|LLT15|17-O ct-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.6277202674,-0 .6694047914,1.4872151772|C,-0.6277164764,0.6693440155,1.4872450217|C,- 0.733111978,1.2945561795,0.1156813526|C,-0.7331192218,-1.2945551955,0. 1156236031|H,-0.5579514828,-1.2778140625,2.384866582|H,-0.5579442554,1 .2777128435,2.3849235723|H,-0.7141404403,2.387803484,0.1497653277|H,-0 .7141537459,-2.3878041197,0.1496588772|C,-2.0391868891,-0.7779706113,- 0.5569941932|H,-2.1041413952,-1.1684875798,-1.5805525282|H,-2.90386592 53,-1.1697277431,-0.0129425217|C,-2.039182703,0.7780088629,-0.55695921 81|H,-2.9038593593,1.1697461761,-0.0128894974|H,-2.1041355606,1.168572 2401,-1.5804999477|C,2.3435659041,-0.0000105665,0.2765523975|H,3.40270 35293,-0.0000073712,-0.0082382086|H,2.2471781031,-0.0000335885,1.37206 44408|O,1.7231952338,-1.1438218697,-0.2756365168|O,1.7232017023,1.1438 27528,-0.2755881376|C,0.4346940408,-0.7768869971,-0.7610853335|H,0.338 9516367,-1.1877672887,-1.7737766377|C,0.4346979909,0.7769205863,-0.761 0512454|H,0.3389565596,1.1878458776,-1.7737243663||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.5857096|RMSD=4.119e-009|RMSF=2.692e-005|Dipole =-0.659006,0.0000012,0.0376823|Quadrupole=-0.6949574,-1.3340656,2.0290 23,-0.0000332,1.4613088,-0.0000745|PG=C01 [X(C9H12O2)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 8 minutes 17.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 15:04:09 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=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\product_q2_631G_llt15.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6277202674,-0.6694047914,1.4872151772 C,0,-0.6277164764,0.6693440155,1.4872450217 C,0,-0.733111978,1.2945561795,0.1156813526 C,0,-0.7331192218,-1.2945551955,0.1156236031 H,0,-0.5579514828,-1.2778140625,2.384866582 H,0,-0.5579442554,1.2777128435,2.3849235723 H,0,-0.7141404403,2.387803484,0.1497653277 H,0,-0.7141537459,-2.3878041197,0.1496588772 C,0,-2.0391868891,-0.7779706113,-0.5569941932 H,0,-2.1041413952,-1.1684875798,-1.5805525282 H,0,-2.9038659253,-1.1697277431,-0.0129425217 C,0,-2.039182703,0.7780088629,-0.5569592181 H,0,-2.9038593593,1.1697461761,-0.0128894974 H,0,-2.1041355606,1.1685722401,-1.5804999477 C,0,2.3435659041,-0.0000105665,0.2765523975 H,0,3.4027035293,-0.0000073712,-0.0082382086 H,0,2.2471781031,-0.0000335885,1.3720644408 O,0,1.7231952338,-1.1438218697,-0.2756365168 O,0,1.7232017023,1.143827528,-0.2755881376 C,0,0.4346940408,-0.7768869971,-0.7610853335 H,0,0.3389516367,-1.1877672887,-1.7737766377 C,0,0.4346979909,0.7769205863,-0.7610512454 H,0,0.3389565596,1.1878458776,-1.7737243663 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(3,22) 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(4,20) 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(15,16) 1.0968 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0997 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.425 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0971 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5538 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4405 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) 114.4405 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) 108.2596 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 108.8346 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 111.069 calculate D2E/DX2 analytically ! ! A11 A(7,3,22) 109.7826 calculate D2E/DX2 analytically ! ! A12 A(12,3,22) 106.0766 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(1,4,20) 108.8346 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 111.069 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 106.0766 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) 110.8463 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) 110.8463 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 108.8076 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 108.8075 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 110.5276 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 110.5276 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 108.0348 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 108.7574 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 108.7574 calculate D2E/DX2 analytically ! ! A39 A(4,20,18) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(4,20,21) 109.3555 calculate D2E/DX2 analytically ! ! A41 A(4,20,22) 109.5188 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 104.9214 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 111.9965 calculate D2E/DX2 analytically ! ! A45 A(3,22,19) 113.7507 calculate D2E/DX2 analytically ! ! A46 A(3,22,20) 109.5188 calculate D2E/DX2 analytically ! ! A47 A(3,22,23) 109.3555 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 104.9214 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 107.2743 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 111.9965 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) -57.749 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) 57.1264 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(5,1,4,20) -122.8248 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.0752 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.749 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) -57.1264 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(6,2,3,22) 122.8248 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.9376 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.3723 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(22,3,12,9) 61.971 calculate D2E/DX2 analytically ! ! D24 D(22,3,12,13) -176.3907 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,14) -59.7006 calculate D2E/DX2 analytically ! ! D26 D(2,3,22,19) -62.8136 calculate D2E/DX2 analytically ! ! D27 D(2,3,22,20) 54.2163 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) 177.2901 calculate D2E/DX2 analytically ! ! D29 D(7,3,22,19) 60.8196 calculate D2E/DX2 analytically ! ! D30 D(7,3,22,20) 177.8495 calculate D2E/DX2 analytically ! ! D31 D(7,3,22,23) -59.0767 calculate D2E/DX2 analytically ! ! D32 D(12,3,22,19) -179.098 calculate D2E/DX2 analytically ! ! D33 D(12,3,22,20) -62.0681 calculate D2E/DX2 analytically ! ! D34 D(12,3,22,23) 61.0057 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.3722 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.9376 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) 178.7878 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,10) 59.7005 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,11) 176.3907 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,12) -61.971 calculate D2E/DX2 analytically ! ! D44 D(1,4,20,18) 62.8135 calculate D2E/DX2 analytically ! ! D45 D(1,4,20,21) -177.2902 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,22) -54.2164 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,18) -60.8196 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,21) 59.0766 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,22) -177.8496 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,18) 179.098 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,21) -61.0058 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,22) 62.068 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.573 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 120.8797 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.8796 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 118.5473 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(16,15,18,20) -139.4516 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 99.5654 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) -21.4783 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 139.4517 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -99.5654 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) 21.4784 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,4) -106.8078 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) 132.1254 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) 12.8638 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,3) 106.8077 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) -12.8639 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) -132.1255 calculate D2E/DX2 analytically ! ! D74 D(4,20,22,3) 0.0 calculate D2E/DX2 analytically ! ! D75 D(4,20,22,19) 122.4587 calculate D2E/DX2 analytically ! ! D76 D(4,20,22,23) -121.496 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,3) -122.4586 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.0001 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) 116.0453 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,3) 121.4962 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) -116.0452 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0001 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 -0.627720 -0.669405 1.487215 2 6 0 -0.627716 0.669344 1.487245 3 6 0 -0.733112 1.294556 0.115681 4 6 0 -0.733119 -1.294555 0.115624 5 1 0 -0.557951 -1.277814 2.384867 6 1 0 -0.557944 1.277713 2.384924 7 1 0 -0.714140 2.387803 0.149765 8 1 0 -0.714154 -2.387804 0.149659 9 6 0 -2.039187 -0.777971 -0.556994 10 1 0 -2.104141 -1.168488 -1.580553 11 1 0 -2.903866 -1.169728 -0.012943 12 6 0 -2.039183 0.778009 -0.556959 13 1 0 -2.903859 1.169746 -0.012889 14 1 0 -2.104136 1.168572 -1.580500 15 6 0 2.343566 -0.000011 0.276552 16 1 0 3.402704 -0.000007 -0.008238 17 1 0 2.247178 -0.000034 1.372064 18 8 0 1.723195 -1.143822 -0.275637 19 8 0 1.723202 1.143828 -0.275588 20 6 0 0.434694 -0.776887 -0.761085 21 1 0 0.338952 -1.187767 -1.773777 22 6 0 0.434698 0.776921 -0.761051 23 1 0 0.338957 1.187846 -1.773724 --------------------------------------------------------------------- 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 2.589111 0.000000 5 H 1.086650 2.145231 3.434672 2.276055 0.000000 6 H 2.145231 1.086650 2.276055 3.434672 2.555527 7 H 3.338078 2.179317 1.093943 3.682566 4.296141 8 H 2.179317 3.338078 3.682566 1.093943 2.500526 9 C 2.486527 2.875045 2.540412 1.557269 3.331433 10 H 3.440945 3.868958 3.289911 2.184630 4.257605 11 H 2.771576 3.288404 3.286550 2.178130 3.356261 12 C 2.875045 2.486527 1.557269 2.540412 3.882627 13 H 3.288404 2.771576 2.178130 3.286550 4.152477 14 H 3.868958 3.440945 2.184630 3.289911 4.909137 15 C 3.277550 3.277550 3.341815 3.341816 3.807437 16 H 4.350723 4.350723 4.335461 4.335461 4.800680 17 H 2.954041 2.954040 3.483761 3.483763 3.244571 18 O 2.976495 3.452841 3.483140 2.491844 3.507116 19 O 3.452842 2.976497 2.491844 3.483141 4.259815 20 C 2.489002 2.876680 2.534436 1.549318 3.336658 21 H 3.440526 3.875251 3.298682 2.174988 4.255215 22 C 2.876681 2.489002 1.549318 2.534436 3.886398 23 H 3.875251 3.440526 2.174988 3.298681 4.917093 6 7 8 9 10 6 H 0.000000 7 H 2.500526 0.000000 8 H 4.296141 4.775608 0.000000 9 C 3.882627 3.503910 2.201508 0.000000 10 H 4.909137 4.192053 2.532278 1.097449 0.000000 11 H 4.152478 4.180598 2.510974 1.094137 1.759819 12 C 3.331433 2.201508 3.503910 1.555979 2.200184 13 H 3.356260 2.510974 4.180598 2.199388 2.926509 14 H 4.257605 2.532277 4.192053 2.200184 2.337060 15 C 3.807436 3.881662 3.881663 4.528636 4.959463 16 H 4.800679 4.761828 4.761829 5.524539 5.844900 17 H 3.244569 3.995646 3.995649 4.764386 5.386763 18 O 4.259813 4.312070 2.769303 3.790584 4.043751 19 O 3.507118 2.769303 4.312071 4.234155 4.658142 20 C 3.886397 3.487798 2.178155 2.482285 2.696398 21 H 4.917093 4.194487 2.499745 2.702598 2.450798 22 C 3.336658 2.178155 3.487798 2.929067 3.301803 23 H 4.255216 2.499745 4.194487 3.316690 3.399757 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 5.384012 4.528636 5.384011 4.959463 0.000000 16 H 6.414132 5.524539 6.414131 5.844901 1.096758 17 H 5.460740 4.764386 5.460739 5.386762 1.099744 18 O 4.634585 4.234154 5.179891 4.658143 1.413533 19 O 5.179891 3.790584 4.634585 4.043750 1.413533 20 C 3.443839 2.929067 3.936384 3.301804 2.307384 21 H 3.690085 3.316692 4.378860 3.399760 3.103723 22 C 3.936384 2.482285 3.443838 2.696398 2.307384 23 H 4.378859 2.702597 3.690084 2.450797 3.103723 16 17 18 19 20 16 H 0.000000 17 H 1.800132 0.000000 18 O 2.049527 2.073096 0.000000 19 O 2.049527 2.073096 2.287649 0.000000 20 C 3.159019 2.904983 1.424969 2.363282 0.000000 21 H 3.730211 3.866310 2.040217 3.097911 1.097056 22 C 3.159019 2.904983 2.363283 1.424969 1.553808 23 H 3.730212 3.866310 3.097912 2.040217 2.212415 21 22 23 21 H 0.000000 22 C 2.212415 0.000000 23 H 2.375613 1.097056 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 -0.632222 -0.669376 1.479900 2 6 0 -0.632221 0.669373 1.479902 3 6 0 -0.731373 1.294556 0.107859 4 6 0 -0.731374 -1.294556 0.107857 5 1 0 -0.566539 -1.277766 2.377873 6 1 0 -0.566538 1.277761 2.377876 7 1 0 -0.712560 2.387804 0.142006 8 1 0 -0.712561 -2.387804 0.142001 9 6 0 -2.034368 -0.777989 -0.570711 10 1 0 -2.094661 -1.168528 -1.594546 11 1 0 -2.901514 -1.169736 -0.030593 12 6 0 -2.034367 0.777991 -0.570709 13 1 0 -2.901513 1.169738 -0.030590 14 1 0 -2.094661 1.168532 -1.594543 15 6 0 2.344543 0.000000 0.282762 16 1 0 3.404966 0.000000 0.002796 17 1 0 2.243169 0.000000 1.377824 18 8 0 1.726696 -1.143825 -0.272221 19 8 0 1.726696 1.143825 -0.272221 20 6 0 0.440417 -0.776903 -0.763538 21 1 0 0.349286 -1.187805 -1.776646 22 6 0 0.440417 0.776904 -0.763537 23 1 0 0.349286 1.187808 -1.776644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622975 1.0592411 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194726360220 -1.264937242892 2.796606604301 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.194726360220 -1.264937242892 2.796606604301 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.194726360220 -1.264937242892 2.796606604301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194726360220 -1.264937242892 2.796606604301 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.194725449149 1.264931363498 2.796609244837 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.194725449149 1.264931363498 2.796609244837 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.194725449149 1.264931363498 2.796609244837 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.194725449149 1.264931363498 2.796609244837 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382095559494 2.446355557517 0.203824580162 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.382095559494 2.446355557517 0.203824580162 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.382095559494 2.446355557517 0.203824580162 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382095559494 2.446355557517 0.203824580162 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.382097155279 -2.446355869912 0.203819415622 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.382097155279 -2.446355869912 0.203819415622 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.382097155279 -2.446355869912 0.203819415622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.382097155279 -2.446355869912 0.203819415622 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.070603402989 -2.414627768549 4.493528994898 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.070603402989 -2.414627768549 4.493528994898 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.070601681362 2.414618210170 4.493534073978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.070601681362 2.414618210170 4.493534073978 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.346543033917 4.512295015225 0.268352573714 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.346543033917 4.512295015225 0.268352573714 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.346545872588 -4.512295476128 0.268343177299 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.346545872588 -4.512295476128 0.268343177299 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.844397713525 -1.470185580995 -1.078487407680 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.844397713525 -1.470185580995 -1.078487407680 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.844397713525 -1.470185580995 -1.078487407680 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.844397713525 -1.470185580995 -1.078487407680 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.958335473771 -2.208197108431 -3.013255397243 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.958335473771 -2.208197108431 -3.013255397243 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.483065954845 -2.210481453433 -0.057812302697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.483065954845 -2.210481453433 -0.057812302697 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.844397072962 1.470189494326 -1.078483796481 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.844397072962 1.470189494326 -1.078483796481 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.844397072962 1.470189494326 -1.078483796481 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.844397072962 1.470189494326 -1.078483796481 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483064481233 2.210483550010 -0.057806043250 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.483064481233 2.210483550010 -0.057806043250 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.958335367634 2.208205908412 -3.013249885683 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.958335367634 2.208205908412 -3.013249885683 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.430544650037 -0.000000249870 0.534343642502 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.430544650037 -0.000000249870 0.534343642502 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.430544650037 -0.000000249870 0.534343642502 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.430544650037 -0.000000249870 0.534343642502 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 6.434453949660 -0.000000710889 0.005284495649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 6.434453949660 -0.000000710889 0.005284495649 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 47 S 3 bf 124 - 124 4.238975542779 -0.000000210812 2.603710724938 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 48 S 1 bf 125 - 125 4.238975542779 -0.000000210812 2.603710724938 0.1612777588D+00 0.1000000000D+01 Atom O18 Shell 49 S 6 bf 126 - 126 3.262981612592 -2.161515426888 -0.514422321181 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 50 SP 3 bf 127 - 130 3.262981612592 -2.161515426888 -0.514422321181 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 51 SP 1 bf 131 - 134 3.262981612592 -2.161515426888 -0.514422321181 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 52 D 1 bf 135 - 140 3.262981612592 -2.161515426888 -0.514422321181 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262983174006 2.161515423793 -0.514422758032 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.262983174006 2.161515423793 -0.514422758032 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.262983174006 2.161515423793 -0.514422758032 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262983174006 2.161515423793 -0.514422758032 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 0.832267032720 -1.468134510476 -1.442877564472 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 0.832267032720 -1.468134510476 -1.442877564472 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 0.832267032720 -1.468134510476 -1.442877564472 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 0.832267032720 -1.468134510476 -1.442877564472 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.660055784442 -2.244626848718 -3.357374098011 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.660055784442 -2.244626848718 -3.357374098011 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 0.832267244694 1.468136286065 -1.442875544222 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 0.832267244694 1.468136286065 -1.442875544222 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 0.832267244694 1.468136286065 -1.442875544222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 0.832267244694 1.468136286065 -1.442875544222 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.660053997733 2.244631434335 -3.357370727289 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.660053997733 2.244631434335 -3.357370727289 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066114210 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\llt15\Desktop\comlab3\Q2\product_q2_631G_llt15.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=164757679. 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) = -500.585709602 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. 58 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= 3.26D-13 8.19D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.57D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 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 0.70834 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 -- 1.38528 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 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 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 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 8 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 19 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 23 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 24 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 27 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 28 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 29 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 32 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 33 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 34 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 37 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 38 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 39 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 46 4 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 47 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 48 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 49 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 50 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 51 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 52 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 53 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 54 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 55 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 56 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 57 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 58 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 59 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 60 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 62 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 64 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 65 7 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 66 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 67 8 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 68 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 70 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 71 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 72 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 73 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 74 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 75 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 76 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 77 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 78 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 79 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 80 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 81 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 82 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 83 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 84 10 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 85 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 87 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 88 12 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 89 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 90 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 91 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 92 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 93 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 94 3PX -0.00045 -0.00026 0.00025 0.00044 -0.00097 95 3PY 0.00012 -0.00007 -0.00014 0.00009 -0.00025 96 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 97 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 98 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 99 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 100 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 101 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 102 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 103 13 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 104 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 105 14 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 106 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 107 15 C 1S 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C 1S 1.99223 89 2S 0.68010 90 2PX 0.69711 91 2PY 0.68298 92 2PZ 0.71298 93 3S 0.59657 94 3PX 0.29641 95 3PY 0.27492 96 3PZ 0.31778 97 4XX 0.00155 98 4YY -0.00242 99 4ZZ 0.00533 100 4XY 0.00710 101 4XZ 0.00687 102 4YZ 0.00696 103 13 H 1S 0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33292 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71840 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10519 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 H 1S 0.54209 123 2S 0.31911 124 17 H 1S 0.54247 125 2S 0.33106 126 18 O 1S 1.99232 127 2S 0.89334 128 2PX 0.87749 129 2PY 0.96183 130 2PZ 1.07858 131 3S 1.01987 132 3PX 0.47568 133 3PY 0.56538 134 3PZ 0.63507 135 4XX 0.00631 136 4YY -0.00268 137 4ZZ -0.01086 138 4XY 0.00775 139 4XZ 0.00335 140 4YZ 0.00529 141 19 O 1S 1.99232 142 2S 0.89334 143 2PX 0.87749 144 2PY 0.96183 145 2PZ 1.07858 146 3S 1.01987 147 3PX 0.47568 148 3PY 0.56538 149 3PZ 0.63507 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01086 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00529 156 20 C 1S 1.99261 157 2S 0.69756 158 2PX 0.60435 159 2PY 0.70764 160 2PZ 0.71347 161 3S 0.48199 162 3PX 0.13255 163 3PY 0.23491 164 3PZ 0.25930 165 4XX 0.00637 166 4YY -0.00086 167 4ZZ 0.00668 168 4XY 0.01078 169 4XZ 0.01509 170 4YZ 0.00783 171 21 H 1S 0.53916 172 2S 0.32744 173 22 C 1S 1.99261 174 2S 0.69756 175 2PX 0.60435 176 2PY 0.70764 177 2PZ 0.71347 178 3S 0.48199 179 3PX 0.13255 180 3PY 0.23491 181 3PZ 0.25930 182 4XX 0.00637 183 4YY -0.00086 184 4ZZ 0.00668 185 4XY 0.01078 186 4XZ 0.01509 187 4YZ 0.00783 188 23 H 1S 0.53916 189 2S 0.32744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941698 0.664726 -0.045469 0.360505 0.367828 -0.047095 2 C 0.664726 4.941698 0.360505 -0.045469 -0.047095 0.367828 3 C -0.045469 0.360505 5.082384 0.008008 0.005446 -0.042708 4 C 0.360505 -0.045469 0.008008 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 -0.043913 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 -0.043913 -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 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 17 H 0.001422 0.001422 0.002649 0.002649 0.000313 0.000313 18 O 0.005344 -0.000935 0.000024 -0.049861 0.000132 -0.000027 19 O -0.000935 0.005344 -0.049861 0.000024 -0.000027 0.000132 20 C -0.026687 -0.028431 -0.048107 0.343218 0.002309 0.000063 21 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 22 C -0.028431 -0.026687 0.343218 -0.048107 0.000063 0.002309 23 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 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 -0.043913 0.001133 0.001518 0.327552 4 C 0.000148 0.369219 0.327552 -0.036319 -0.025572 -0.043913 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 0.367222 0.351543 10 H -0.000157 -0.001858 0.360620 0.605967 -0.036783 -0.032473 11 H -0.000133 -0.002562 0.367222 -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 0.367222 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 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 17 H 0.000090 0.000090 -0.000086 -0.000003 0.000001 -0.000086 18 O -0.000065 0.000432 0.002811 0.000069 -0.000061 0.000215 19 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 20 C 0.005480 -0.037270 -0.033795 -0.005205 0.003783 -0.016249 21 H -0.000193 -0.003932 0.000160 0.006535 -0.000230 0.000491 22 C -0.037270 0.005480 -0.016249 0.001435 0.000220 -0.033795 23 H -0.003932 -0.000193 0.000491 -0.000441 0.000020 0.000160 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 0.000368 0.001422 0.005344 2 C -0.004543 0.005205 0.001171 0.000368 0.001422 -0.000935 3 C -0.025572 -0.036319 0.000408 -0.000444 0.002649 0.000024 4 C 0.001518 0.001133 0.000408 -0.000444 0.002649 -0.049861 5 H -0.000009 0.000018 -0.000082 -0.000003 0.000313 0.000132 6 H 0.000506 -0.000170 -0.000082 -0.000003 0.000313 -0.000027 7 H -0.002562 -0.001858 -0.000365 -0.000004 0.000090 -0.000065 8 H -0.000133 -0.000157 -0.000365 -0.000004 0.000090 0.000432 9 C -0.030269 -0.032473 -0.000047 0.000014 -0.000086 0.002811 10 H 0.004279 -0.008683 -0.000008 0.000000 -0.000003 0.000069 11 H -0.009863 0.004279 0.000002 0.000000 0.000001 -0.000061 12 C 0.367222 0.360620 -0.000047 0.000014 -0.000086 0.000215 13 H 0.583397 -0.036783 0.000002 0.000000 0.000001 0.000001 14 H -0.036783 0.605967 -0.000008 0.000000 -0.000003 0.000001 15 C 0.000002 -0.000008 4.639606 0.364983 0.358832 0.264797 16 H 0.000000 0.000000 0.364983 0.627350 -0.069857 -0.034084 17 H 0.000001 -0.000003 0.358832 -0.069857 0.673620 -0.049626 18 O 0.000001 0.000001 0.264797 -0.034084 -0.049626 8.247638 19 O -0.000061 0.000069 0.264797 -0.034084 -0.049626 -0.048662 20 C 0.000220 0.001435 -0.059602 0.003252 0.001235 0.246287 21 H 0.000020 -0.000441 0.006309 0.000260 -0.000527 -0.041649 22 C 0.003783 -0.005205 -0.059602 0.003252 0.001235 -0.036361 23 H -0.000230 0.006535 0.006309 0.000260 -0.000527 0.002296 19 20 21 22 23 1 C -0.000935 -0.026687 0.005960 -0.028431 0.000872 2 C 0.005344 -0.028431 0.000872 -0.026687 0.005960 3 C -0.049861 -0.048107 0.002838 0.343218 -0.064674 4 C 0.000024 0.343218 -0.064674 -0.048107 0.002838 5 H -0.000027 0.002309 -0.000173 0.000063 0.000019 6 H 0.000132 0.000063 0.000019 0.002309 -0.000173 7 H 0.000432 0.005480 -0.000193 -0.037270 -0.003932 8 H -0.000065 -0.037270 -0.003932 0.005480 -0.000193 9 C 0.000215 -0.033795 0.000160 -0.016249 0.000491 10 H 0.000001 -0.005205 0.006535 0.001435 -0.000441 11 H 0.000001 0.003783 -0.000230 0.000220 0.000020 12 C 0.002811 -0.016249 0.000491 -0.033795 0.000160 13 H -0.000061 0.000220 0.000020 0.003783 -0.000230 14 H 0.000069 0.001435 -0.000441 -0.005205 0.006535 15 C 0.264797 -0.059602 0.006309 -0.059602 0.006309 16 H -0.034084 0.003252 0.000260 0.003252 0.000260 17 H -0.049626 0.001235 -0.000527 0.001235 -0.000527 18 O -0.048662 0.246287 -0.041649 -0.036361 0.002296 19 O 8.247638 -0.036361 0.002296 0.246287 -0.041649 20 C -0.036361 4.892630 0.365726 0.331143 -0.034798 21 H 0.002296 0.365726 0.627300 -0.034798 -0.005568 22 C 0.246287 0.331143 -0.034798 4.892630 0.365726 23 H -0.041649 -0.034798 -0.005568 0.365726 0.627299 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 H 0.138806 17 H 0.126467 18 O -0.508716 19 O -0.508716 20 C 0.129723 21 H 0.133402 22 C 0.129723 23 H 0.133402 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 18 O -0.508716 19 O -0.508716 20 C 0.263126 22 C 0.263126 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049084 4 C 0.049084 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 0.839480 16 H -0.079990 17 H -0.093061 18 O -0.688287 19 O -0.688287 20 C 0.434933 21 H -0.070861 22 C 0.434933 23 H -0.070861 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C -0.023271 3 C 0.005901 4 C 0.005901 9 C 0.008369 12 C 0.008369 15 C 0.666429 18 O -0.688287 19 O -0.688287 20 C 0.364073 22 C 0.364073 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4141 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066114210D+02 E-N=-2.515053749587D+03 KE= 4.960199754581D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734629 14 O -0.863258 1.364113 15 O -0.751948 1.611599 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496209 21 O -0.592836 1.385346 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188454 25 O -0.482779 1.455074 26 O -0.463443 1.149504 27 O -0.438168 1.470879 28 O -0.425410 1.185418 29 O -0.410119 1.247953 30 O -0.400081 1.349452 31 O -0.392427 1.552669 32 O -0.380534 1.272573 33 O -0.377141 1.418583 34 O -0.348714 1.567187 35 O -0.344940 1.574100 36 O -0.325571 2.237078 37 O -0.309059 1.459703 38 O -0.302317 1.580025 39 O -0.261942 1.612207 40 O -0.257652 2.138172 41 O -0.232180 1.732966 42 V 0.017469 1.384898 43 V 0.076171 0.907066 44 V 0.097385 1.288849 45 V 0.116760 0.925706 46 V 0.126804 1.647515 47 V 0.139419 1.036993 48 V 0.145294 1.227537 49 V 0.145501 1.326065 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462186 53 V 0.184130 1.231471 54 V 0.185444 1.244472 55 V 0.195132 1.330528 56 V 0.206792 1.720954 57 V 0.211609 1.642391 58 V 0.224739 1.678882 59 V 0.228396 1.345011 60 V 0.238406 2.262718 61 V 0.239834 1.342936 62 V 0.256816 1.671844 63 V 0.284356 1.908822 64 V 0.316901 2.134018 65 V 0.344926 1.940994 66 V 0.412314 2.084206 67 V 0.414580 2.306770 68 V 0.482693 1.591793 69 V 0.507011 2.120540 70 V 0.527164 1.955131 71 V 0.535601 1.884556 72 V 0.540798 2.627000 73 V 0.559943 2.117025 74 V 0.564685 2.336914 75 V 0.581442 1.864691 76 V 0.596312 2.428201 77 V 0.607635 2.275307 78 V 0.616798 2.488712 79 V 0.637085 2.072867 80 V 0.639006 2.727387 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258093 84 V 0.708335 2.306681 85 V 0.730288 2.110505 86 V 0.752589 2.250410 87 V 0.794189 2.417481 88 V 0.802983 2.483152 89 V 0.817738 2.356041 90 V 0.825673 2.815878 91 V 0.838850 2.570431 92 V 0.841881 2.706107 93 V 0.854250 2.520542 94 V 0.856024 2.398334 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888611 2.396612 98 V 0.889500 2.818866 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697230 102 V 0.948393 2.792775 103 V 0.962358 2.762709 104 V 0.964051 2.503738 105 V 0.977223 2.597612 106 V 1.008642 2.595914 107 V 1.070070 2.655763 108 V 1.107316 2.604108 109 V 1.108403 2.749576 110 V 1.147202 2.600385 111 V 1.178598 2.470608 112 V 1.195584 2.769828 113 V 1.215934 2.252886 114 V 1.272004 2.385669 115 V 1.284793 2.421370 116 V 1.300878 2.671131 117 V 1.385275 2.960363 118 V 1.393039 2.854084 119 V 1.479623 2.625835 120 V 1.495971 2.645314 121 V 1.503248 2.698775 122 V 1.566465 2.836012 123 V 1.618788 2.806169 124 V 1.636166 2.820494 125 V 1.681341 2.894475 126 V 1.707063 3.007274 127 V 1.707864 2.952999 128 V 1.712531 3.023377 129 V 1.746573 3.099278 130 V 1.749883 3.004564 131 V 1.761733 3.038215 132 V 1.798944 3.075334 133 V 1.834618 3.160423 134 V 1.851491 3.053065 135 V 1.865302 3.147537 136 V 1.878026 3.566519 137 V 1.928307 3.416687 138 V 1.957434 3.268097 139 V 1.959291 3.421985 140 V 1.999321 3.447027 141 V 2.013071 3.952880 142 V 2.026601 3.614265 143 V 2.043210 3.410268 144 V 2.045765 3.629254 145 V 2.059921 3.704472 146 V 2.110503 3.472698 147 V 2.117959 3.452020 148 V 2.137187 3.626208 149 V 2.218585 3.817098 150 V 2.222344 3.630895 151 V 2.245368 3.718288 152 V 2.250939 3.954374 153 V 2.282066 3.635575 154 V 2.285167 3.656075 155 V 2.310645 3.676163 156 V 2.364173 3.797309 157 V 2.417371 3.754904 158 V 2.420579 3.906939 159 V 2.446787 3.920771 160 V 2.454275 3.866001 161 V 2.483784 3.936189 162 V 2.494378 3.967507 163 V 2.546863 4.033790 164 V 2.589885 4.107260 165 V 2.630359 4.334964 166 V 2.667283 4.166697 167 V 2.674615 4.225479 168 V 2.696777 4.184090 169 V 2.699855 4.172210 170 V 2.702999 4.205266 171 V 2.743157 4.380072 172 V 2.819703 4.336328 173 V 2.843540 4.520624 174 V 2.878589 4.677371 175 V 2.888330 4.567135 176 V 2.937285 4.677538 177 V 2.970390 4.504519 178 V 3.145813 5.105367 179 V 4.028666 10.807886 180 V 4.182259 10.211083 181 V 4.204140 10.679786 182 V 4.275298 10.184721 183 V 4.293749 10.399079 184 V 4.418465 10.691727 185 V 4.422059 10.511251 186 V 4.564750 10.565205 187 V 4.570098 10.684285 188 V 4.723816 11.154865 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199754581D+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 --- -5.8775 0.0002 0.0008 0.0008 8.7541 9.6998 Low frequencies --- 82.0108 179.8818 221.6573 Diagonal vibrational polarizability: 11.8382123 3.6653939 7.4604144 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 -- 82.0106 179.8771 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 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 1 0.00 -0.06 0.00 0.09 0.00 -0.62 0.00 -0.01 0.00 17 1 0.00 -0.40 0.00 0.64 0.00 -0.16 0.00 0.07 0.00 18 8 0.04 -0.03 -0.28 -0.02 -0.02 0.07 -0.03 0.02 0.05 19 8 -0.04 -0.03 0.28 -0.02 0.02 0.07 0.03 0.02 -0.05 20 6 -0.03 0.04 -0.05 0.00 0.00 0.05 -0.01 0.04 -0.02 21 1 -0.18 0.10 -0.05 0.00 0.02 0.04 0.03 0.06 -0.03 22 6 0.03 0.04 0.05 0.00 0.00 0.05 0.01 0.04 0.02 23 1 0.18 0.10 0.05 0.00 -0.02 0.04 -0.03 0.06 0.03 4 5 6 A A A Frequencies -- 223.0800 340.8105 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 0.1466 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 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 17 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 18 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 19 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 20 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 21 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 22 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 23 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 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 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 18 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 19 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 21 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 22 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 23 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7859 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 17 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 18 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 20 6 -0.08 -0.05 0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 21 1 -0.07 0.17 0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 22 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 23 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4203 6.3665 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 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 17 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 18 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 19 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 20 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 21 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 22 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 23 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8210 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.10 -0.02 0.04 0.13 0.04 0.00 0.00 2 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 1 0.00 0.00 -0.02 0.00 0.03 0.00 0.02 0.00 0.00 17 1 0.05 0.00 0.01 0.00 -0.01 0.00 0.06 0.00 0.02 18 8 0.00 0.03 0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 19 8 0.00 -0.03 0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 20 6 0.00 -0.06 -0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 21 1 0.05 -0.13 -0.05 0.15 0.23 -0.26 0.02 -0.17 0.00 22 6 0.00 0.06 -0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 23 1 0.05 0.13 -0.05 -0.15 0.23 0.26 0.02 0.17 0.00 19 20 21 A A A Frequencies -- 916.2200 959.8044 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 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 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 17 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 18 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 20 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 21 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 22 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 23 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 22 23 24 A A A Frequencies -- 997.5418 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1211 9.9727 3.6447 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 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 17 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 18 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 19 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 20 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 21 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 22 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 23 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8812 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1448 8.9832 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 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 17 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 18 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 21 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 22 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 23 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 28 29 30 A A A Frequencies -- 1108.7000 1114.8400 1140.4469 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0123 0.1833 165.7606 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 1 0.00 0.12 0.00 0.00 0.07 0.00 -0.09 0.00 -0.34 17 1 0.00 0.30 0.00 0.00 -0.05 0.00 0.56 0.00 0.27 18 8 0.18 0.08 0.11 0.00 0.00 0.02 -0.11 -0.05 -0.11 19 8 -0.18 0.08 -0.11 0.00 0.00 -0.02 -0.11 0.05 -0.11 20 6 -0.37 -0.03 -0.19 0.02 0.03 -0.05 0.10 -0.05 0.03 21 1 -0.23 -0.23 -0.11 0.01 0.16 -0.09 0.00 0.22 -0.08 22 6 0.37 -0.03 0.19 -0.02 0.03 0.05 0.10 0.05 0.03 23 1 0.23 -0.23 0.11 -0.01 0.16 0.09 0.00 -0.22 -0.08 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8853 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4078 112.9450 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 1 -0.02 0.00 -0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 17 1 0.05 0.00 0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 18 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 0.09 0.01 0.03 19 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 20 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 21 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 22 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 23 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 34 35 36 A A A Frequencies -- 1212.2290 1223.0206 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 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 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 17 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 18 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 20 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 21 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 22 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 23 1 0.02 0.02 0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 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 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 17 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 21 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 22 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 23 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 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 1 0.00 -0.06 0.00 -0.02 0.00 -0.02 0.00 -0.16 0.00 17 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 18 8 0.01 0.01 0.01 0.01 0.02 0.02 0.01 0.01 0.02 19 8 -0.01 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.02 20 6 0.01 -0.03 0.01 0.04 -0.03 -0.01 0.05 -0.02 -0.03 21 1 -0.10 0.16 -0.06 -0.52 0.11 -0.03 -0.24 0.09 -0.05 22 6 -0.01 -0.03 -0.01 0.04 0.03 -0.01 -0.05 -0.02 0.03 23 1 0.10 0.16 0.06 -0.52 -0.11 -0.03 0.24 0.09 0.05 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 0.01 0.02 2 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 1 0.00 -0.20 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.05 17 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 18 8 0.03 0.02 0.03 -0.01 -0.02 -0.02 0.01 0.00 0.01 19 8 -0.03 0.02 -0.03 -0.01 0.02 -0.02 0.01 0.00 0.01 20 6 0.05 0.00 -0.02 -0.03 0.10 0.01 0.04 0.06 0.00 21 1 -0.53 0.02 0.02 0.31 -0.29 0.16 -0.42 -0.18 0.13 22 6 -0.05 0.00 0.02 -0.03 -0.10 0.01 0.04 -0.06 0.00 23 1 0.53 0.02 -0.02 0.31 0.29 0.16 -0.42 0.18 0.13 46 47 48 A A A Frequencies -- 1429.9340 1457.1112 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 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 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 17 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 18 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 20 6 0.04 0.04 -0.01 0.05 -0.02 0.01 0.01 0.00 0.00 21 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 22 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 23 1 0.35 -0.18 -0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 49 50 51 A A A Frequencies -- 1536.8574 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 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 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 17 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 21 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 23 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 52 53 54 A A A Frequencies -- 3017.0874 3042.4301 3046.0033 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7826 1.1448 32.8101 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 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 21 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 22 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 23 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 55 56 57 A A A Frequencies -- 3055.9054 3061.7885 3075.8384 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0194 102.5453 88.4812 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 1 -0.06 0.00 0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 17 1 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 21 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 22 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 23 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 58 59 60 A A A Frequencies -- 3093.4875 3098.4027 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 61 62 63 A A A Frequencies -- 3113.2456 3185.5565 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.02 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379651552.735981703.80593 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) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (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 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 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 0.150358D-76 -76.822873 -176.891202 Total V=0 0.147900D+16 15.169969 34.930144 Vib (Bot) 0.372497D-90 -90.428877 -208.220184 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111665D+01 0.047916 0.110331 Vib (Bot) 3 0.891766D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885543D+00 -0.052790 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366408D+02 1.563965 3.601162 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236406 0.544345 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 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 0.000001410 0.000043683 0.000021301 2 6 0.000001433 -0.000043698 0.000021311 3 6 0.000002103 0.000024213 -0.000058802 4 6 0.000002121 -0.000024199 -0.000058779 5 1 0.000001157 -0.000010984 0.000005541 6 1 0.000001157 0.000010991 0.000005544 7 1 0.000002364 -0.000015253 0.000005308 8 1 0.000002362 0.000015255 0.000005305 9 6 -0.000011638 -0.000031767 0.000011112 10 1 0.000003071 0.000002706 0.000004401 11 1 0.000009766 0.000003289 -0.000003646 12 6 -0.000011636 0.000031771 0.000011125 13 1 0.000009762 -0.000003288 -0.000003648 14 1 0.000003072 -0.000002708 0.000004401 15 6 -0.000004480 -0.000000009 -0.000061585 16 1 0.000015841 -0.000000009 0.000024748 17 1 0.000010308 0.000000005 -0.000002769 18 8 0.000045133 0.000011863 0.000043954 19 8 0.000045112 -0.000011845 0.000043989 20 6 -0.000055719 0.000082358 -0.000014466 21 1 -0.000008490 0.000007018 0.000005076 22 6 -0.000055720 -0.000082365 -0.000014492 23 1 -0.000008489 -0.000007026 0.000005070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082365 RMS 0.000026922 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067047 RMS 0.000011627 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= 65.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015455 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 2.94038 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 2.07822 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 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R23 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R24 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R25 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 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 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A38 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A41 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A44 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A47 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A48 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A49 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A50 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 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 0.99704 -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 -0.99704 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 0.00005 0.00005 -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 -1.04203 D26 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D27 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D28 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D29 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D30 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D31 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D32 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D33 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D34 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 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 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D45 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D46 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D47 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D48 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D49 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D50 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D51 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D52 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 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 -2.43389 -0.00001 0.00000 0.00038 0.00038 -2.43351 D63 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D64 -0.37487 0.00001 0.00000 0.00069 0.00069 -0.37417 D65 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D66 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D67 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D68 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D69 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D70 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D71 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D72 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D73 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D76 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D77 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D80 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D81 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.162653D-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(3,22) 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(4,20) 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(15,16) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4135 -DE/DX = 0.0 ! ! R21 R(18,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,22) 1.425 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.0971 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5538 -DE/DX = -0.0001 ! ! R25 R(22,23) 1.0971 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4405 -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) 114.4405 -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) 108.2596 -DE/DX = 0.0 ! ! A9 A(2,3,22) 108.8346 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.069 -DE/DX = 0.0 ! ! A11 A(7,3,22) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,22) 106.0766 -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(1,4,20) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.069 -DE/DX = 0.0 ! ! A17 A(8,4,20) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,20) 106.0766 -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) 110.8463 -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) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.0784 -DE/DX = 0.0 ! ! A32 A(16,15,18) 108.8076 -DE/DX = 0.0 ! ! A33 A(16,15,19) 108.8075 -DE/DX = 0.0 ! ! A34 A(17,15,18) 110.5276 -DE/DX = 0.0 ! ! A35 A(17,15,19) 110.5276 -DE/DX = 0.0 ! ! A36 A(18,15,19) 108.0348 -DE/DX = 0.0 ! ! A37 A(15,18,20) 108.7574 -DE/DX = 0.0 ! ! A38 A(15,19,22) 108.7574 -DE/DX = 0.0 ! ! A39 A(4,20,18) 113.7507 -DE/DX = 0.0 ! ! A40 A(4,20,21) 109.3555 -DE/DX = 0.0 ! ! A41 A(4,20,22) 109.5188 -DE/DX = 0.0 ! ! A42 A(18,20,21) 107.2743 -DE/DX = 0.0 ! ! A43 A(18,20,22) 104.9214 -DE/DX = 0.0 ! ! A44 A(21,20,22) 111.9965 -DE/DX = 0.0 ! ! A45 A(3,22,19) 113.7507 -DE/DX = 0.0 ! ! A46 A(3,22,20) 109.5188 -DE/DX = 0.0 ! ! A47 A(3,22,23) 109.3555 -DE/DX = 0.0 ! ! A48 A(19,22,20) 104.9214 -DE/DX = 0.0 ! ! A49 A(19,22,23) 107.2743 -DE/DX = 0.0 ! ! A50 A(20,22,23) 111.9965 -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) -57.749 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) 57.1264 -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(5,1,4,20) -122.8248 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0752 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.749 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) -57.1264 -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(6,2,3,22) 122.8248 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9376 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3723 -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(22,3,12,9) 61.971 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) -176.3907 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) -59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -62.8136 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) 54.2163 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) 177.2901 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 60.8196 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) 177.8495 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -59.0767 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -179.098 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) -62.0681 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) 61.0057 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.3722 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9376 -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) 178.7878 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) 59.7005 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) 176.3907 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) -61.971 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 62.8135 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) -177.2902 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) -54.2164 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -60.8196 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 59.0766 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) -177.8496 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 179.098 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) -61.0058 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) 62.068 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.573 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.8797 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.8796 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 118.5473 -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(16,15,18,20) -139.4516 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 99.5654 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -21.4783 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 139.4517 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -99.5654 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 21.4784 -DE/DX = 0.0 ! ! D68 D(15,18,20,4) -106.8078 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 132.1254 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 12.8638 -DE/DX = 0.0 ! ! D71 D(15,19,22,3) 106.8077 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -12.8639 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -132.1255 -DE/DX = 0.0 ! ! D74 D(4,20,22,3) 0.0 -DE/DX = 0.0 ! ! D75 D(4,20,22,19) 122.4587 -DE/DX = 0.0 ! ! D76 D(4,20,22,23) -121.496 -DE/DX = 0.0 ! ! D77 D(18,20,22,3) -122.4586 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0001 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 116.0453 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 121.4962 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -116.0452 -DE/DX = 0.0 ! ! 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849,0.00000703,-0.00000507|||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 13 minutes 9.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 15:17:18 2017.