Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11280. 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_pm6_llt15_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -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: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.134451691251 -1.267479111911 2.777313651285 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.134438864183 1.267348500138 2.777372232795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.367982746899 2.461128145584 0.187069820391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.368017872985 -2.461135999056 0.186954547097 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.986773182410 -2.474855350467 4.411853056912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.986739950359 2.474647306652 4.411968330206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.335865292211 4.551282416657 0.273411407402 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.335947000118 -4.551294039426 0.273195978623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.855572254282 -1.461212375814 -1.013603582935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -4.075330278780 -2.202174027285 -2.948868336171 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.483308531445 -2.184246418207 0.074377892182 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.855567047449 1.461296331848 -1.013509096628 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.483273317754 2.184261829083 0.074563085343 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -4.075376329017 2.202390194607 -2.948717158080 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.394374657273 0.000000764334 0.633169909677 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 6.402989130359 -0.000015925435 0.110698428456 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 38 - 38 3.981597998613 0.000006368210 2.668779120569 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 39 - 42 3.254945732609 -2.177103760744 -0.535313898701 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.254982838289 2.177101149446 -0.535347913772 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 0.808217041442 -1.472714400966 -1.516743165815 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 51 - 51 0.764997250905 -2.331421080396 -3.421985839978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 0.808216575464 1.472754479210 -1.516701591840 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.764934152257 2.331521616191 -3.421917809837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0296535568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057264502 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85736 -0.80250 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63776 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16113 -1.10574 -1.04419 -0.96523 -0.96062 1 1 C 1S 0.18590 -0.23419 0.03720 0.40400 0.16686 2 1PX 0.00685 0.02736 0.00483 -0.00431 -0.01034 3 1PY 0.04454 -0.05462 -0.02885 0.13002 -0.12683 4 1PZ -0.07802 0.07974 -0.02212 0.03199 -0.07901 5 2 C 1S 0.18590 -0.23419 -0.03720 0.40403 -0.16679 6 1PX 0.00685 0.02736 -0.00483 -0.00431 0.01034 7 1PY -0.04454 0.05462 -0.02885 -0.13000 -0.12686 8 1PZ -0.07802 0.07974 0.02212 0.03197 0.07901 9 3 C 1S 0.23142 -0.27162 -0.11094 0.00638 -0.43034 10 1PX 0.03480 0.05160 -0.04113 -0.03768 0.01615 11 1PY -0.07901 0.07891 -0.00671 -0.02611 -0.02832 12 1PZ -0.01068 -0.00223 0.01361 0.17131 0.01695 13 4 C 1S 0.23142 -0.27163 0.11094 0.00631 0.43034 14 1PX 0.03480 0.05160 0.04113 -0.03768 -0.01616 15 1PY 0.07901 -0.07891 -0.00671 0.02611 -0.02832 16 1PZ -0.01067 -0.00224 -0.01361 0.17132 -0.01692 17 5 H 1S 0.04945 -0.06545 0.01751 0.16292 0.08317 18 6 H 1S 0.04945 -0.06545 -0.01751 0.16293 -0.08314 19 7 H 1S 0.07128 -0.08596 -0.05449 -0.00646 -0.20688 20 8 H 1S 0.07128 -0.08596 0.05449 -0.00650 0.20688 21 9 C 1S 0.15609 -0.28667 0.03041 -0.07412 0.22733 22 1PX 0.05709 -0.06275 0.01676 -0.01074 0.07492 23 1PY 0.02722 -0.04728 -0.01892 -0.00838 -0.13149 24 1PZ 0.02189 -0.03371 0.00453 0.05658 0.03227 25 10 H 1S 0.05787 -0.10707 0.01542 -0.06128 0.10917 26 11 H 1S 0.05374 -0.10965 0.01237 -0.01203 0.10526 27 12 C 1S 0.15609 -0.28667 -0.03042 -0.07408 -0.22735 28 1PX 0.05709 -0.06275 -0.01677 -0.01073 -0.07492 29 1PY -0.02722 0.04728 -0.01892 0.00840 -0.13149 30 1PZ 0.02189 -0.03370 -0.00453 0.05658 -0.03227 31 13 H 1S 0.05374 -0.10965 -0.01238 -0.01201 -0.10526 32 14 H 1S 0.05787 -0.10707 -0.01542 -0.06126 -0.10919 33 15 C 1S 0.25691 0.27650 0.00001 0.30624 0.00002 34 1PX -0.12954 -0.08069 0.00000 0.03014 0.00000 35 1PY 0.00000 0.00000 -0.25078 -0.00001 0.12152 36 1PZ -0.08809 -0.09078 0.00000 0.02294 0.00000 37 16 H 1S 0.07031 0.09621 0.00000 0.14502 0.00001 38 17 H 1S 0.09369 0.08469 0.00000 0.14992 0.00001 39 18 O 1S 0.35901 0.34567 0.60364 0.01687 -0.18697 40 1PX -0.08943 0.01339 -0.08234 0.16411 -0.08233 41 1PY 0.16010 0.13582 0.07761 0.05818 -0.04050 42 1PZ 0.00511 0.02181 0.00317 0.12187 -0.03364 43 19 O 1S 0.35902 0.34569 -0.60362 0.01685 0.18697 44 1PX -0.08943 0.01338 0.08235 0.16410 0.08236 45 1PY -0.16010 -0.13583 0.07760 -0.05818 -0.04051 46 1PZ 0.00511 0.02182 -0.00318 0.12186 0.03366 47 20 C 1S 0.33656 -0.04055 0.18844 -0.31545 0.17611 48 1PX 0.05554 0.18216 0.11506 -0.00634 -0.11451 49 1PY 0.06920 0.00210 -0.10427 -0.03603 -0.10017 50 1PZ 0.08044 -0.00022 0.06246 0.07131 0.02961 51 21 H 1S 0.10626 -0.02234 0.07510 -0.16505 0.08890 52 22 C 1S 0.33656 -0.04054 -0.18844 -0.31542 -0.17616 53 1PX 0.05555 0.18217 -0.11506 -0.00636 0.11451 54 1PY -0.06920 -0.00210 -0.10427 0.03605 -0.10017 55 1PZ 0.08044 -0.00022 -0.06246 0.07132 -0.02960 56 23 H 1S 0.10626 -0.02234 -0.07510 -0.16504 -0.08893 6 7 8 9 10 O O O O O Eigenvalues -- -0.95220 -0.85736 -0.80250 -0.77612 -0.76452 1 1 C 1S -0.24518 -0.11389 -0.09902 -0.15131 -0.31422 2 1PX -0.03839 0.02950 0.02630 -0.01257 -0.01463 3 1PY -0.07658 -0.04382 0.07190 -0.18201 0.22667 4 1PZ -0.01202 -0.05698 0.00625 -0.19072 0.00005 5 2 C 1S -0.24519 -0.11388 0.09902 -0.15131 0.31422 6 1PX -0.03838 0.02951 -0.02630 -0.01257 0.01463 7 1PY 0.07657 0.04382 0.07191 0.18202 0.22667 8 1PZ -0.01201 -0.05698 -0.00625 -0.19071 -0.00004 9 3 C 1S -0.02880 0.08346 0.05510 0.34754 0.09679 10 1PX -0.15375 0.07562 -0.18662 0.00999 0.11892 11 1PY 0.01461 -0.02060 0.00706 0.12655 0.00990 12 1PZ -0.07411 -0.07183 0.09442 0.01798 0.23807 13 4 C 1S -0.02879 0.08346 -0.05509 0.34753 -0.09680 14 1PX -0.15375 0.07562 0.18662 0.00998 -0.11892 15 1PY -0.01460 0.02061 0.00706 -0.12655 0.00992 16 1PZ -0.07411 -0.07183 -0.09441 0.01797 -0.23807 17 5 H 1S -0.09756 -0.06196 -0.06660 -0.09511 -0.22658 18 6 H 1S -0.09756 -0.06196 0.06660 -0.09510 0.22658 19 7 H 1S -0.00810 0.02288 0.03012 0.22985 0.05670 20 8 H 1S -0.00809 0.02288 -0.03011 0.22985 -0.05670 21 9 C 1S 0.40937 -0.14000 -0.21843 -0.11665 0.30440 22 1PX -0.06028 0.08870 0.02111 0.13981 -0.04025 23 1PY 0.08170 -0.03759 0.11861 -0.11916 -0.16059 24 1PZ 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1.00224 24 1PZ 1.12280 25 10 H 1S 0.86785 26 11 H 1S 0.85862 27 12 C 1S 1.09420 28 1PX 1.05191 29 1PY 1.00224 30 1PZ 1.12281 31 13 H 1S 0.85862 32 14 H 1S 0.86785 33 15 C 1S 1.12094 34 1PX 0.98425 35 1PY 0.68533 36 1PZ 0.98279 37 16 H 1S 0.86580 38 17 H 1S 0.88402 39 18 O 1S 1.85952 40 1PX 1.39083 41 1PY 1.44203 42 1PZ 1.79144 43 19 O 1S 1.85952 44 1PX 1.39081 45 1PY 1.44204 46 1PZ 1.79144 47 20 C 1S 1.12689 48 1PX 0.79788 49 1PY 0.96711 50 1PZ 1.00730 51 21 H 1S 0.86266 52 22 C 1S 1.12689 53 1PX 0.79787 54 1PY 0.96711 55 1PZ 1.00730 56 23 H 1S 0.86266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159110 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159116 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122508 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854594 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858618 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867849 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773308 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865795 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.884022 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483809 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483806 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.899163 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862664 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.899164 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862662 Mulliken charges: 1 1 C -0.159110 2 C -0.159116 3 C -0.122509 4 C -0.122508 5 H 0.145406 6 H 0.145406 7 H 0.141029 8 H 0.141029 9 C -0.271150 10 H 0.132151 11 H 0.141381 12 C -0.271149 13 H 0.141382 14 H 0.132151 15 C 0.226692 16 H 0.134205 17 H 0.115978 18 O -0.483809 19 O -0.483806 20 C 0.100837 21 H 0.137336 22 C 0.100836 23 H 0.137338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013704 2 C -0.013711 3 C 0.018520 4 C 0.018521 9 C 0.002383 12 C 0.002384 15 C 0.476875 18 O -0.483809 19 O -0.483806 20 C 0.238173 22 C 0.238174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2762 Y= 0.0000 Z= -0.0412 Tot= 2.2766 N-N= 3.880296535568D+02 E-N=-6.996563105795D+02 KE=-3.767653064389D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161128 -1.095881 2 O -1.105738 -1.061140 3 O -1.044185 -0.880947 4 O -0.965232 -0.968711 5 O -0.960619 -0.977941 6 O -0.952205 -0.970731 7 O -0.857364 -0.813681 8 O -0.802495 -0.762423 9 O -0.776118 -0.784124 10 O -0.764521 -0.803392 11 O -0.664137 -0.665822 12 O -0.639228 -0.620171 13 O -0.637755 -0.600877 14 O -0.617137 -0.571932 15 O -0.586861 -0.570416 16 O -0.558348 -0.553540 17 O -0.538749 -0.535951 18 O -0.519202 -0.512643 19 O -0.515040 -0.473642 20 O -0.509297 -0.489379 21 O -0.488215 -0.484682 22 O -0.485470 -0.504047 23 O -0.472112 -0.407578 24 O -0.469571 -0.454708 25 O -0.442222 -0.413256 26 O -0.418454 -0.423977 27 O -0.415935 -0.435099 28 O -0.380678 -0.365264 29 O -0.378937 -0.316835 30 O -0.350338 -0.319475 31 V 0.037009 -0.293516 32 V 0.061611 -0.199047 33 V 0.081806 -0.166971 34 V 0.113640 -0.178212 35 V 0.122857 -0.229312 36 V 0.126012 -0.214155 37 V 0.132972 -0.196186 38 V 0.135862 -0.212090 39 V 0.141729 -0.219144 40 V 0.148362 -0.205003 41 V 0.155019 -0.244243 42 V 0.165016 -0.119891 43 V 0.171557 -0.229339 44 V 0.190364 -0.272769 45 V 0.191181 -0.275445 46 V 0.195691 -0.269782 47 V 0.200292 -0.243836 48 V 0.203325 -0.252124 49 V 0.208818 -0.260440 50 V 0.209822 -0.273676 51 V 0.212799 -0.248356 52 V 0.224452 -0.266565 53 V 0.224951 -0.245937 54 V 0.227049 -0.257698 55 V 0.227438 -0.255470 56 V 0.230131 -0.230119 Total kinetic energy from orbitals=-3.767653064389D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020930 0.000006600 0.000024360 2 6 -0.000018833 -0.000006739 0.000024820 3 6 -0.000031084 0.000005654 -0.000013259 4 6 -0.000030646 -0.000005188 -0.000012954 5 1 -0.000000824 0.000000451 0.000000271 6 1 -0.000001085 -0.000000638 0.000000091 7 1 -0.000002068 0.000002238 -0.000003086 8 1 -0.000001462 -0.000002495 -0.000002847 9 6 0.000003052 -0.000011200 0.000009832 10 1 0.000002236 0.000000424 0.000001000 11 1 -0.000003369 -0.000001751 0.000001237 12 6 0.000003260 0.000011745 0.000010227 13 1 -0.000003606 0.000001919 0.000001184 14 1 0.000002754 -0.000000602 0.000001181 15 6 0.000121555 -0.000000810 0.000091675 16 1 -0.000028777 -0.000000025 0.000038094 17 1 0.000033088 0.000000387 -0.000032584 18 8 0.000044140 -0.000049135 -0.000033591 19 8 0.000043805 0.000050375 -0.000031990 20 6 -0.000055500 -0.000036556 -0.000059775 21 1 -0.000000071 0.000012731 0.000023438 22 6 -0.000055983 0.000035725 -0.000060771 23 1 0.000000349 -0.000013109 0.000023448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121555 RMS 0.000029754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104225 RMS 0.000019968 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 -- En-DIIS/RFO-DIIS 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=-2.53188821D-07 EMin= 3.63940303D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034056 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R2 2.86170 0.00003 0.00000 0.00008 0.00008 2.86178 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.86170 0.00003 0.00000 0.00008 0.00008 2.86178 R5 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R6 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R7 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93751 R8 2.93523 0.00005 0.00000 0.00018 0.00018 2.93541 R9 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R10 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93751 R11 2.93523 0.00005 0.00000 0.00018 0.00018 2.93541 R12 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R13 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R14 2.92251 0.00001 0.00000 0.00005 0.00005 2.92256 R15 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R16 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R17 2.07545 -0.00004 0.00000 -0.00011 -0.00011 2.07534 R18 2.07704 -0.00004 0.00000 -0.00011 -0.00011 2.07692 R19 2.72093 0.00008 0.00000 0.00022 0.00022 2.72114 R20 2.72092 0.00008 0.00000 0.00022 0.00022 2.72114 R21 2.72871 0.00010 0.00000 0.00026 0.00026 2.72897 R22 2.72870 0.00010 0.00000 0.00026 0.00026 2.72896 R23 2.09026 -0.00003 0.00000 -0.00008 -0.00008 2.09018 R24 2.94547 0.00003 0.00000 0.00008 0.00008 2.94555 R25 2.09026 -0.00003 0.00000 -0.00008 -0.00008 2.09018 A1 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A2 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A3 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A4 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A5 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A6 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A7 1.95859 0.00000 0.00000 0.00002 0.00002 1.95861 A8 1.87242 -0.00002 0.00000 -0.00013 -0.00013 1.87229 A9 1.90121 0.00002 0.00000 0.00018 0.00018 1.90138 A10 1.94970 0.00000 0.00000 -0.00004 -0.00004 1.94966 A11 1.92727 -0.00001 0.00000 -0.00001 -0.00001 1.92726 A12 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A13 1.95859 0.00000 0.00000 0.00002 0.00002 1.95861 A14 1.87242 -0.00002 0.00000 -0.00013 -0.00013 1.87229 A15 1.90120 0.00002 0.00000 0.00018 0.00018 1.90138 A16 1.94969 0.00000 0.00000 -0.00004 -0.00004 1.94966 A17 1.92728 -0.00001 0.00000 -0.00002 -0.00002 1.92726 A18 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A19 1.92604 0.00000 0.00000 -0.00003 -0.00003 1.92601 A20 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A21 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A22 1.85322 0.00000 0.00000 0.00000 0.00000 1.85323 A23 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A24 1.92454 0.00000 0.00000 0.00002 0.00002 1.92456 A25 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A26 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A27 1.92604 0.00000 0.00000 -0.00003 -0.00003 1.92601 A28 1.92454 0.00000 0.00000 0.00002 0.00002 1.92456 A29 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A30 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A31 2.02534 -0.00003 0.00000 -0.00024 -0.00024 2.02510 A32 1.87252 0.00002 0.00000 0.00013 0.00013 1.87265 A33 1.87252 0.00002 0.00000 0.00013 0.00013 1.87265 A34 1.91522 0.00002 0.00000 0.00008 0.00008 1.91530 A35 1.91524 0.00002 0.00000 0.00007 0.00007 1.91531 A36 1.85504 -0.00005 0.00000 -0.00018 -0.00018 1.85485 A37 1.90012 0.00004 0.00000 0.00015 0.00015 1.90026 A38 1.90012 0.00004 0.00000 0.00015 0.00015 1.90026 A39 1.94885 0.00003 0.00000 0.00033 0.00033 1.94918 A40 1.95561 -0.00001 0.00000 -0.00009 -0.00009 1.95552 A41 1.91424 -0.00001 0.00000 -0.00003 -0.00003 1.91421 A42 1.81350 -0.00001 0.00000 -0.00007 -0.00007 1.81343 A43 1.83189 -0.00001 0.00000 -0.00003 -0.00003 1.83186 A44 1.99416 0.00000 0.00000 -0.00008 -0.00008 1.99407 A45 1.94887 0.00003 0.00000 0.00032 0.00032 1.94919 A46 1.91425 -0.00001 0.00000 -0.00003 -0.00003 1.91421 A47 1.95560 -0.00001 0.00000 -0.00008 -0.00008 1.95552 A48 1.83188 -0.00001 0.00000 -0.00003 -0.00003 1.83185 A49 1.81349 -0.00001 0.00000 -0.00007 -0.00007 1.81342 A50 1.99416 0.00000 0.00000 -0.00008 -0.00008 1.99407 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -3.14140 0.00000 0.00000 -0.00002 -0.00002 -3.14142 D3 3.14141 0.00000 0.00000 0.00002 0.00002 3.14142 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 3.12910 0.00000 0.00000 0.00002 0.00002 3.12911 D6 -1.00626 -0.00001 0.00000 -0.00011 -0.00011 -1.00636 D7 0.98950 0.00000 0.00000 -0.00010 -0.00010 0.98939 D8 -0.01233 0.00000 0.00000 0.00001 0.00001 -0.01232 D9 2.13550 -0.00001 0.00000 -0.00011 -0.00011 2.13539 D10 -2.15193 0.00000 0.00000 -0.00011 -0.00011 -2.15204 D11 -3.12908 0.00000 0.00000 -0.00003 -0.00003 -3.12911 D12 1.00627 0.00001 0.00000 0.00009 0.00009 1.00636 D13 -0.98948 0.00000 0.00000 0.00009 0.00009 -0.98940 D14 0.01233 0.00000 0.00000 -0.00001 -0.00001 0.01232 D15 -2.13550 0.00001 0.00000 0.00011 0.00011 -2.13539 D16 2.15193 0.00000 0.00000 0.00011 0.00011 2.15204 D17 -0.95549 -0.00001 0.00000 -0.00009 -0.00009 -0.95557 D18 1.15808 -0.00001 0.00000 -0.00005 -0.00005 1.15803 D19 -3.09395 -0.00001 0.00000 -0.00005 -0.00005 -3.09400 D20 -3.10879 0.00000 0.00000 0.00000 0.00000 -3.10879 D21 -0.99523 0.00000 0.00000 0.00004 0.00004 -0.99519 D22 1.03593 0.00000 0.00000 0.00004 0.00004 1.03597 D23 1.07407 0.00001 0.00000 0.00005 0.00005 1.07412 D24 -3.09555 0.00001 0.00000 0.00009 0.00009 -3.09546 D25 -1.06439 0.00001 0.00000 0.00009 0.00009 -1.06430 D26 -1.08458 -0.00001 0.00000 -0.00022 -0.00022 -1.08481 D27 0.93849 -0.00001 0.00000 -0.00009 -0.00009 0.93840 D28 -3.11080 -0.00001 0.00000 -0.00029 -0.00029 -3.11109 D29 1.07375 0.00000 0.00000 -0.00009 -0.00009 1.07366 D30 3.09682 0.00000 0.00000 0.00005 0.00005 3.09686 D31 -0.95247 0.00000 0.00000 -0.00015 -0.00015 -0.95262 D32 -3.09460 0.00000 0.00000 -0.00015 -0.00015 -3.09476 D33 -1.07153 0.00000 0.00000 -0.00002 -0.00002 -1.07155 D34 1.16237 0.00000 0.00000 -0.00022 -0.00022 1.16215 D35 3.09391 0.00001 0.00000 0.00007 0.00007 3.09398 D36 -1.15811 0.00001 0.00000 0.00007 0.00007 -1.15804 D37 0.95546 0.00001 0.00000 0.00010 0.00010 0.95556 D38 -1.03596 0.00000 0.00000 -0.00002 -0.00002 -1.03598 D39 0.99520 0.00000 0.00000 -0.00002 -0.00002 0.99518 D40 3.10877 0.00000 0.00000 0.00001 0.00001 3.10878 D41 1.06436 -0.00001 0.00000 -0.00007 -0.00007 1.06429 D42 3.09552 -0.00001 0.00000 -0.00007 -0.00007 3.09545 D43 -1.07409 -0.00001 0.00000 -0.00004 -0.00004 -1.07413 D44 1.08455 0.00001 0.00000 0.00024 0.00024 1.08479 D45 3.11076 0.00001 0.00000 0.00031 0.00031 3.11107 D46 -0.93852 0.00001 0.00000 0.00010 0.00010 -0.93841 D47 -1.07378 0.00000 0.00000 0.00010 0.00010 -1.07368 D48 0.95243 0.00000 0.00000 0.00017 0.00017 0.95260 D49 -3.09685 0.00000 0.00000 -0.00003 -0.00003 -3.09688 D50 3.09457 0.00000 0.00000 0.00017 0.00017 3.09474 D51 -1.16240 0.00000 0.00000 0.00023 0.00023 -1.16217 D52 1.07151 0.00000 0.00000 0.00003 0.00003 1.07154 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.10269 0.00000 0.00000 -0.00004 -0.00004 -2.10274 D55 2.13356 0.00000 0.00000 -0.00006 -0.00006 2.13350 D56 -2.13351 0.00000 0.00000 0.00003 0.00003 -2.13348 D57 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 D58 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.10274 0.00000 0.00000 0.00002 0.00002 2.10276 D60 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D61 -2.04691 0.00000 0.00000 -0.00002 -0.00002 -2.04693 D62 -2.42474 0.00000 0.00000 -0.00002 -0.00002 -2.42476 D63 1.64395 0.00000 0.00000 0.00014 0.00014 1.64409 D64 -0.42583 0.00001 0.00000 0.00011 0.00011 -0.42572 D65 2.42477 0.00000 0.00000 0.00000 0.00000 2.42478 D66 -1.64391 -0.00001 0.00000 -0.00015 -0.00015 -1.64407 D67 0.42586 -0.00001 0.00000 -0.00012 -0.00012 0.42574 D68 -1.81342 0.00000 0.00000 -0.00014 -0.00014 -1.81356 D69 2.35862 0.00000 0.00000 -0.00017 -0.00017 2.35846 D70 0.25934 0.00000 0.00000 -0.00003 -0.00003 0.25931 D71 1.81336 0.00000 0.00000 0.00017 0.00017 1.81353 D72 -0.25940 0.00000 0.00000 0.00005 0.00005 -0.25935 D73 -2.35869 0.00000 0.00000 0.00019 0.00019 -2.35850 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 2.09595 0.00003 0.00000 0.00033 0.00033 2.09628 D76 -2.21229 0.00001 0.00000 0.00019 0.00019 -2.21210 D77 -2.09589 -0.00003 0.00000 -0.00036 -0.00036 -2.09625 D78 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D79 1.97498 -0.00002 0.00000 -0.00016 -0.00016 1.97483 D80 2.21235 -0.00001 0.00000 -0.00021 -0.00021 2.21213 D81 -1.97491 0.00002 0.00000 0.00013 0.00013 -1.97478 D82 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002317 0.001800 NO RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-1.265939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600814 -0.670720 1.469887 2 6 0 -0.600804 0.670654 1.469918 3 6 0 -0.724015 1.302383 0.099113 4 6 0 -0.724030 -1.302385 0.099053 5 1 0 -0.522919 -1.309636 2.334871 6 1 0 -0.522901 1.309529 2.334931 7 1 0 -0.707064 2.408450 0.144781 8 1 0 -0.707094 -2.408454 0.144672 9 6 0 -2.040312 -0.773256 -0.536388 10 1 0 -2.156456 -1.165348 -1.560503 11 1 0 -2.901751 -1.155885 0.039232 12 6 0 -2.040308 0.773297 -0.536345 13 1 0 -2.901736 1.155900 0.039309 14 1 0 -2.156463 1.165449 -1.560436 15 6 0 2.326099 -0.000004 0.334759 16 1 0 3.388888 -0.000007 0.058035 17 1 0 2.108197 -0.000012 1.412003 18 8 0 1.722761 -1.152087 -0.283462 19 8 0 1.722775 1.152088 -0.283451 20 6 0 0.427726 -0.779345 -0.802494 21 1 0 0.404712 -1.233647 -1.810702 22 6 0 0.427728 0.779371 -0.802467 23 1 0 0.404696 1.233712 -1.810659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341374 0.000000 3 C 2.405689 1.514387 0.000000 4 C 1.514387 2.405688 2.604768 0.000000 5 H 1.078183 2.162350 3.444082 2.244857 0.000000 6 H 2.162350 1.078183 2.244857 3.444081 2.619164 7 H 3.353876 2.187970 1.107139 3.711156 4.319093 8 H 2.187970 3.353875 3.711155 1.107139 2.457295 9 C 2.471398 2.860476 2.538656 1.554465 3.291552 10 H 3.442085 3.869678 3.300895 2.196531 4.226489 11 H 2.752539 3.267638 3.284691 2.183462 3.309447 12 C 2.860471 2.471395 1.554466 2.538656 3.858103 13 H 3.267620 2.752525 2.183461 3.284683 4.123984 14 H 3.869679 3.442083 2.196533 3.300905 4.895705 15 C 3.210171 3.210160 3.324897 3.324912 3.719205 16 H 4.284963 4.284955 4.314380 4.314391 4.711830 17 H 2.791405 2.791386 3.382505 3.382532 3.080515 18 O 2.950415 3.434484 3.486761 2.481068 3.453053 19 O 3.434515 2.950441 2.481074 3.486776 4.237787 20 C 2.496680 2.885173 2.544208 1.553352 3.320843 21 H 3.477102 3.924270 3.369402 2.219448 4.248771 22 C 2.885179 2.496684 1.553351 2.544208 3.887232 23 H 3.924270 3.477103 2.219444 3.369393 4.951213 6 7 8 9 10 6 H 0.000000 7 H 2.457295 0.000000 8 H 4.319093 4.816904 0.000000 9 C 3.858108 3.516361 2.217022 0.000000 10 H 4.895705 4.216724 2.559997 1.102741 0.000000 11 H 4.124006 4.187156 2.529143 1.104455 1.764854 12 C 3.291548 2.217024 3.516360 1.546553 2.195618 13 H 3.309432 2.529149 4.187144 2.189776 2.915996 14 H 4.226484 2.559995 4.216734 2.195618 2.330797 15 C 3.719189 3.877734 3.877760 4.519111 5.004332 16 H 4.711818 4.752369 4.752388 5.516110 5.893091 17 H 3.080482 3.915640 3.915685 4.648039 5.327388 18 O 4.237751 4.331843 2.768747 3.790542 4.084034 19 O 3.453082 2.768744 4.331861 4.234590 4.695722 20 C 3.887225 3.513846 2.199759 2.482350 2.720583 21 H 4.951211 4.280751 2.537671 2.795350 2.574266 22 C 3.320848 2.199756 3.513848 2.927912 3.321831 23 H 4.248776 2.537669 4.280744 3.410242 3.518176 11 12 13 14 15 11 H 0.000000 12 C 2.189776 0.000000 13 H 2.311785 1.104455 0.000000 14 H 2.915987 1.102741 1.764853 0.000000 15 C 5.362258 4.519107 5.362245 5.004339 0.000000 16 H 6.395978 5.516108 6.395969 5.893102 1.098224 17 H 5.321665 4.648028 5.321640 5.327384 1.099061 18 O 4.635759 4.234589 5.178510 4.695744 1.439968 19 O 5.178523 3.790545 4.635763 4.084037 1.439966 20 C 3.454809 2.927922 3.941970 3.321857 2.346174 21 H 3.789591 3.410270 4.479406 3.518226 3.133147 22 C 3.941967 2.482349 3.454807 2.720591 2.346172 23 H 4.479382 2.795336 3.789582 2.574259 3.133156 16 17 18 19 20 16 H 0.000000 17 H 1.863706 0.000000 18 O 2.054236 2.085770 0.000000 19 O 2.054232 2.085774 2.304175 0.000000 20 C 3.180622 2.887099 1.444108 2.382644 0.000000 21 H 3.730865 3.848318 2.019002 3.124343 1.106076 22 C 3.180623 2.887091 2.382647 1.444106 1.558717 23 H 3.730882 3.848317 3.124366 2.018999 2.251516 21 22 23 21 H 0.000000 22 C 2.251513 0.000000 23 H 2.467359 1.106077 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 -0.600838 -0.670721 1.469882 2 6 0 -0.600829 0.670653 1.469912 3 6 0 -0.724041 1.302382 0.099107 4 6 0 -0.724054 -1.302386 0.099048 5 1 0 -0.522943 -1.309636 2.334866 6 1 0 -0.522927 1.309528 2.334926 7 1 0 -0.707090 2.408449 0.144776 8 1 0 -0.707118 -2.408455 0.144666 9 6 0 -2.040336 -0.773257 -0.536394 10 1 0 -2.156479 -1.165350 -1.560509 11 1 0 -2.901775 -1.155887 0.039227 12 6 0 -2.040333 0.773296 -0.536350 13 1 0 -2.901762 1.155898 0.039303 14 1 0 -2.156488 1.165447 -1.560441 15 6 0 2.326074 -0.000003 0.334754 16 1 0 3.388863 -0.000005 0.058030 17 1 0 2.108173 -0.000011 1.411998 18 8 0 1.722738 -1.152086 -0.283467 19 8 0 1.722750 1.152089 -0.283457 20 6 0 0.427702 -0.779345 -0.802499 21 1 0 0.404688 -1.233647 -1.810708 22 6 0 0.427703 0.779371 -0.802472 23 1 0 0.404671 1.233712 -1.810664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269285 1.1688315 1.0614335 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0105231098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\product_q2_pm6_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057345089 A.U. after 8 cycles NFock= 7 Conv=0.45D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009565 0.000005361 -0.000012281 2 6 0.000009399 -0.000005311 -0.000012067 3 6 0.000024392 -0.000012283 -0.000003700 4 6 0.000024348 0.000012563 -0.000003966 5 1 -0.000001143 0.000000215 -0.000002407 6 1 -0.000001091 -0.000000234 -0.000002509 7 1 0.000004999 -0.000003028 -0.000000501 8 1 0.000005233 0.000003015 -0.000000563 9 6 0.000003851 0.000003801 -0.000002076 10 1 -0.000001839 0.000001514 -0.000001138 11 1 0.000000395 0.000001440 -0.000000169 12 6 0.000003816 -0.000003652 -0.000001784 13 1 0.000000405 -0.000001533 -0.000000281 14 1 -0.000001717 -0.000001476 -0.000001325 15 6 -0.000030277 -0.000000561 0.000001038 16 1 -0.000020975 -0.000000122 0.000008340 17 1 0.000003099 0.000000175 -0.000019114 18 8 -0.000012705 0.000007505 -0.000009716 19 8 -0.000012918 -0.000006627 -0.000008918 20 6 -0.000007905 0.000005621 0.000025384 21 1 0.000004439 -0.000001349 0.000011594 22 6 -0.000008035 -0.000006036 0.000024559 23 1 0.000004664 0.000001004 0.000011599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030277 RMS 0.000009623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045939 RMS 0.000008913 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.06D-08 DEPred=-1.27D-07 R= 6.37D-01 Trust test= 6.37D-01 RLast= 1.46D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00364 0.00622 0.01205 0.01361 0.01623 Eigenvalues --- 0.01902 0.01920 0.02761 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04545 0.04908 0.04916 Eigenvalues --- 0.04930 0.05068 0.05560 0.06869 0.07282 Eigenvalues --- 0.07634 0.07739 0.07849 0.07857 0.08419 Eigenvalues --- 0.08525 0.08771 0.09471 0.09982 0.10227 Eigenvalues --- 0.11380 0.11858 0.12323 0.16000 0.16001 Eigenvalues --- 0.16726 0.18436 0.21708 0.23500 0.24177 Eigenvalues --- 0.25531 0.25761 0.27396 0.28075 0.28622 Eigenvalues --- 0.31039 0.31640 0.32905 0.32916 0.33014 Eigenvalues --- 0.33195 0.33198 0.33302 0.33381 0.33382 Eigenvalues --- 0.33827 0.35849 0.36091 0.36215 0.36222 Eigenvalues --- 0.39017 0.45798 0.51311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.11671715D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73367 0.26633 Iteration 1 RMS(Cart)= 0.00015351 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00001 0.00000 -0.00001 -0.00001 2.53482 R2 2.86178 -0.00001 -0.00002 -0.00001 -0.00003 2.86175 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.86178 -0.00001 -0.00002 -0.00001 -0.00003 2.86175 R5 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R6 2.09219 0.00000 0.00000 0.00000 -0.00001 2.09218 R7 2.93751 0.00000 0.00001 -0.00001 0.00000 2.93751 R8 2.93541 -0.00005 -0.00005 -0.00006 -0.00011 2.93530 R9 2.09219 0.00000 0.00000 0.00000 -0.00001 2.09218 R10 2.93751 0.00000 0.00001 -0.00001 0.00000 2.93751 R11 2.93541 -0.00005 -0.00005 -0.00006 -0.00011 2.93530 R12 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R13 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 R14 2.92256 -0.00001 -0.00001 0.00000 -0.00002 2.92255 R15 2.08712 0.00000 0.00000 0.00000 0.00000 2.08712 R16 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R17 2.07534 -0.00002 0.00003 -0.00009 -0.00006 2.07529 R18 2.07692 -0.00002 0.00003 -0.00008 -0.00005 2.07687 R19 2.72114 -0.00002 -0.00006 0.00003 -0.00002 2.72112 R20 2.72114 -0.00002 -0.00006 0.00004 -0.00002 2.72112 R21 2.72897 -0.00004 -0.00007 0.00002 -0.00005 2.72892 R22 2.72896 -0.00004 -0.00007 0.00002 -0.00005 2.72892 R23 2.09018 -0.00001 0.00002 -0.00005 -0.00003 2.09015 R24 2.94555 -0.00001 -0.00002 0.00000 -0.00002 2.94553 R25 2.09018 -0.00001 0.00002 -0.00005 -0.00003 2.09015 A1 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A2 2.20504 0.00000 0.00000 0.00001 0.00001 2.20504 A3 2.07707 0.00000 0.00000 0.00000 -0.00001 2.07706 A4 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A5 2.20504 0.00000 0.00000 0.00001 0.00001 2.20504 A6 2.07707 0.00000 0.00000 0.00000 -0.00001 2.07706 A7 1.95861 0.00000 -0.00001 0.00001 0.00000 1.95861 A8 1.87229 0.00001 0.00003 -0.00001 0.00003 1.87232 A9 1.90138 -0.00001 -0.00005 0.00001 -0.00004 1.90135 A10 1.94966 0.00000 0.00001 0.00002 0.00003 1.94969 A11 1.92726 0.00000 0.00000 -0.00003 -0.00002 1.92724 A12 1.85041 0.00000 0.00000 0.00000 0.00000 1.85041 A13 1.95861 0.00000 0.00000 0.00001 0.00000 1.95861 A14 1.87229 0.00001 0.00004 -0.00001 0.00002 1.87232 A15 1.90138 -0.00001 -0.00005 0.00001 -0.00004 1.90134 A16 1.94966 0.00000 0.00001 0.00002 0.00003 1.94969 A17 1.92726 0.00000 0.00000 -0.00003 -0.00002 1.92724 A18 1.85041 0.00000 0.00000 0.00000 0.00000 1.85041 A19 1.92601 0.00000 0.00001 0.00001 0.00002 1.92603 A20 1.90655 0.00000 0.00000 0.00001 0.00000 1.90655 A21 1.91812 0.00000 0.00000 0.00000 0.00000 1.91811 A22 1.85323 0.00000 0.00000 0.00000 0.00000 1.85323 A23 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93433 A24 1.92456 0.00000 0.00000 0.00000 -0.00001 1.92455 A25 1.91812 0.00000 0.00000 0.00000 0.00000 1.91811 A26 1.90655 0.00000 -0.00001 0.00001 0.00000 1.90655 A27 1.92601 0.00000 0.00001 0.00001 0.00002 1.92603 A28 1.92456 0.00000 -0.00001 0.00000 -0.00001 1.92455 A29 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93433 A30 1.85323 0.00000 0.00000 0.00000 0.00000 1.85323 A31 2.02510 0.00000 0.00006 -0.00009 -0.00003 2.02507 A32 1.87265 -0.00001 -0.00004 0.00003 -0.00001 1.87264 A33 1.87265 -0.00001 -0.00004 0.00003 -0.00001 1.87264 A34 1.91530 0.00000 -0.00002 0.00005 0.00002 1.91533 A35 1.91531 0.00000 -0.00002 0.00004 0.00002 1.91533 A36 1.85485 0.00002 0.00005 -0.00005 0.00000 1.85485 A37 1.90026 -0.00002 -0.00004 -0.00004 -0.00007 1.90019 A38 1.90026 -0.00002 -0.00004 -0.00004 -0.00007 1.90019 A39 1.94918 -0.00001 -0.00009 0.00002 -0.00007 1.94911 A40 1.95552 0.00000 0.00002 0.00000 0.00003 1.95555 A41 1.91421 0.00000 0.00001 0.00000 0.00001 1.91423 A42 1.81343 0.00000 0.00002 -0.00004 -0.00002 1.81340 A43 1.83186 0.00001 0.00001 -0.00001 0.00000 1.83186 A44 1.99407 0.00000 0.00002 0.00002 0.00004 1.99412 A45 1.94919 -0.00001 -0.00008 0.00001 -0.00007 1.94911 A46 1.91421 0.00000 0.00001 0.00000 0.00001 1.91423 A47 1.95552 0.00000 0.00002 0.00001 0.00003 1.95555 A48 1.83185 0.00001 0.00001 -0.00001 0.00000 1.83185 A49 1.81342 0.00000 0.00002 -0.00004 -0.00002 1.81340 A50 1.99407 0.00000 0.00002 0.00002 0.00004 1.99412 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14142 0.00000 0.00000 -0.00003 -0.00003 -3.14145 D3 3.14142 0.00000 0.00000 0.00003 0.00003 3.14145 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12911 0.00000 0.00000 -0.00003 -0.00004 3.12907 D6 -1.00636 0.00000 0.00003 -0.00001 0.00002 -1.00635 D7 0.98939 0.00000 0.00003 -0.00001 0.00001 0.98941 D8 -0.01232 0.00000 0.00000 -0.00006 -0.00006 -0.01238 D9 2.13539 0.00000 0.00003 -0.00004 -0.00001 2.13538 D10 -2.15204 0.00000 0.00003 -0.00004 -0.00001 -2.15205 D11 -3.12911 0.00000 0.00001 0.00003 0.00004 -3.12907 D12 1.00636 0.00000 -0.00002 0.00001 -0.00002 1.00635 D13 -0.98940 0.00000 -0.00002 0.00001 -0.00001 -0.98941 D14 0.01232 0.00000 0.00000 0.00006 0.00006 0.01239 D15 -2.13539 0.00000 -0.00003 0.00004 0.00001 -2.13538 D16 2.15204 0.00000 -0.00003 0.00004 0.00001 2.15205 D17 -0.95557 0.00000 0.00002 0.00000 0.00002 -0.95555 D18 1.15803 0.00000 0.00001 0.00000 0.00001 1.15804 D19 -3.09400 0.00000 0.00001 0.00001 0.00002 -3.09397 D20 -3.10879 0.00000 0.00000 -0.00002 -0.00002 -3.10881 D21 -0.99519 0.00000 -0.00001 -0.00002 -0.00003 -0.99522 D22 1.03597 0.00000 -0.00001 -0.00001 -0.00002 1.03595 D23 1.07412 0.00000 -0.00001 0.00000 -0.00001 1.07411 D24 -3.09546 0.00000 -0.00002 0.00000 -0.00002 -3.09549 D25 -1.06430 0.00000 -0.00002 0.00001 -0.00001 -1.06431 D26 -1.08481 0.00000 0.00006 0.00000 0.00006 -1.08475 D27 0.93840 0.00000 0.00002 0.00000 0.00002 0.93842 D28 -3.11109 0.00001 0.00008 0.00003 0.00011 -3.11098 D29 1.07366 0.00000 0.00002 0.00000 0.00002 1.07368 D30 3.09686 0.00000 -0.00001 0.00000 -0.00001 3.09685 D31 -0.95262 0.00000 0.00004 0.00003 0.00007 -0.95255 D32 -3.09476 0.00000 0.00004 0.00000 0.00004 -3.09471 D33 -1.07155 0.00000 0.00001 0.00000 0.00001 -1.07154 D34 1.16215 0.00000 0.00006 0.00004 0.00010 1.16225 D35 3.09398 0.00000 -0.00002 0.00000 -0.00002 3.09397 D36 -1.15804 0.00000 -0.00002 0.00002 0.00000 -1.15805 D37 0.95556 0.00000 -0.00003 0.00001 -0.00001 0.95555 D38 -1.03598 0.00000 0.00001 0.00002 0.00003 -1.03596 D39 0.99518 0.00000 0.00001 0.00003 0.00004 0.99521 D40 3.10878 0.00000 0.00000 0.00003 0.00003 3.10881 D41 1.06429 0.00000 0.00002 0.00000 0.00002 1.06431 D42 3.09545 0.00000 0.00002 0.00001 0.00003 3.09548 D43 -1.07413 0.00000 0.00001 0.00001 0.00002 -1.07411 D44 1.08479 0.00000 -0.00006 0.00002 -0.00005 1.08474 D45 3.11107 -0.00001 -0.00008 -0.00002 -0.00010 3.11097 D46 -0.93841 0.00000 -0.00003 0.00001 -0.00001 -0.93843 D47 -1.07368 0.00000 -0.00003 0.00002 -0.00001 -1.07369 D48 0.95260 0.00000 -0.00005 -0.00002 -0.00007 0.95254 D49 -3.09688 0.00000 0.00001 0.00001 0.00002 -3.09686 D50 3.09474 0.00000 -0.00004 0.00001 -0.00003 3.09470 D51 -1.16217 0.00000 -0.00006 -0.00003 -0.00009 -1.16226 D52 1.07154 0.00000 -0.00001 0.00001 0.00000 1.07153 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 -2.10274 0.00000 0.00001 -0.00001 0.00000 -2.10274 D55 2.13350 0.00000 0.00001 -0.00001 0.00001 2.13351 D56 -2.13348 0.00000 -0.00001 -0.00001 -0.00002 -2.13350 D57 2.04696 0.00000 0.00000 -0.00002 -0.00002 2.04695 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.10276 0.00000 -0.00001 0.00000 -0.00001 2.10275 D60 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D61 -2.04693 0.00000 0.00001 0.00000 0.00000 -2.04693 D62 -2.42476 -0.00001 0.00000 -0.00029 -0.00029 -2.42505 D63 1.64409 0.00000 -0.00004 -0.00023 -0.00026 1.64382 D64 -0.42572 -0.00001 -0.00003 -0.00027 -0.00030 -0.42602 D65 2.42478 0.00001 0.00000 0.00028 0.00028 2.42506 D66 -1.64407 0.00000 0.00004 0.00022 0.00026 -1.64381 D67 0.42574 0.00001 0.00003 0.00026 0.00030 0.42603 D68 -1.81356 0.00000 0.00004 0.00017 0.00021 -1.81336 D69 2.35846 0.00001 0.00004 0.00018 0.00022 2.35868 D70 0.25931 0.00000 0.00001 0.00018 0.00018 0.25950 D71 1.81353 0.00000 -0.00004 -0.00015 -0.00019 1.81334 D72 -0.25935 0.00000 -0.00001 -0.00015 -0.00017 -0.25952 D73 -2.35850 0.00000 -0.00005 -0.00016 -0.00021 -2.35870 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 2.09628 -0.00001 -0.00009 0.00001 -0.00008 2.09620 D76 -2.21210 -0.00001 -0.00005 -0.00004 -0.00009 -2.21219 D77 -2.09625 0.00001 0.00010 -0.00003 0.00007 -2.09618 D78 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D79 1.97483 0.00000 0.00004 -0.00006 -0.00001 1.97481 D80 2.21213 0.00001 0.00006 0.00002 0.00007 2.21221 D81 -1.97478 0.00000 -0.00003 0.00003 0.00000 -1.97479 D82 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.232211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1071 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5545 -DE/DX = 0.0 ! ! R8 R(3,22) 1.5534 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1071 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5545 -DE/DX = 0.0 ! ! R11 R(4,20) 1.5534 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1027 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1045 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5466 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1045 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1027 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0982 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0991 -DE/DX = 0.0 ! ! R19 R(15,18) 1.44 -DE/DX = 0.0 ! ! R20 R(15,19) 1.44 -DE/DX = 0.0 ! ! R21 R(18,20) 1.4441 -DE/DX = 0.0 ! ! R22 R(19,22) 1.4441 -DE/DX = 0.0 ! ! R23 R(20,21) 1.1061 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5587 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.6535 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.3394 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.0071 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6536 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.3393 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.0071 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.22 -DE/DX = 0.0 ! ! A8 A(2,3,12) 107.2743 -DE/DX = 0.0 ! ! A9 A(2,3,22) 108.9413 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.7072 -DE/DX = 0.0 ! ! A11 A(7,3,22) 110.4238 -DE/DX = 0.0 ! ! A12 A(12,3,22) 106.0206 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.22 -DE/DX = 0.0 ! ! A14 A(1,4,9) 107.2745 -DE/DX = 0.0 ! ! A15 A(1,4,20) 108.9411 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.707 -DE/DX = 0.0 ! ! A17 A(8,4,20) 110.424 -DE/DX = 0.0 ! ! A18 A(9,4,20) 106.0207 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.3523 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2372 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.9 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.1821 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.8295 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2691 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.8999 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2371 -DE/DX = 0.0 ! ! A27 A(3,12,14) 110.3524 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.2691 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8295 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.182 -DE/DX = 0.0 ! ! A31 A(16,15,17) 116.0297 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.2951 -DE/DX = 0.0 ! ! A33 A(16,15,19) 107.2949 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.7387 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.7391 -DE/DX = 0.0 ! ! A36 A(18,15,19) 106.2753 -DE/DX = 0.0 ! ! A37 A(15,18,20) 108.8771 -DE/DX = 0.0 ! ! A38 A(15,19,22) 108.8771 -DE/DX = 0.0 ! ! A39 A(4,20,18) 111.6795 -DE/DX = 0.0 ! ! A40 A(4,20,21) 112.0432 -DE/DX = 0.0 ! ! A41 A(4,20,22) 109.6764 -DE/DX = 0.0 ! ! A42 A(18,20,21) 103.9016 -DE/DX = 0.0 ! ! A43 A(18,20,22) 104.9576 -DE/DX = 0.0 ! ! A44 A(21,20,22) 114.2519 -DE/DX = 0.0 ! ! A45 A(3,22,19) 111.6801 -DE/DX = 0.0 ! ! A46 A(3,22,20) 109.6764 -DE/DX = 0.0 ! ! A47 A(3,22,23) 112.0429 -DE/DX = 0.0 ! ! A48 A(19,22,20) 104.9575 -DE/DX = 0.0 ! ! A49 A(19,22,23) 103.9015 -DE/DX = 0.0 ! ! A50 A(20,22,23) 114.252 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9901 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9902 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.285 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.6605 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) 56.6881 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.7058 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 122.3488 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) -123.3026 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.2851 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.6604 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) -56.6882 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.706 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -122.3485 -DE/DX = 0.0 ! ! D16 D(6,2,3,22) 123.3029 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7503 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.3501 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -177.273 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.1208 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.0204 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.3565 -DE/DX = 0.0 ! ! D23 D(22,3,12,9) 61.5425 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) -177.357 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) -60.9801 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -62.1549 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) 53.7661 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) -178.2521 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 61.5161 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) 177.4371 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -54.5811 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -177.3164 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) -61.3954 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) 66.5863 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 177.272 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.3511 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7495 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.3575 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 57.0195 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.12 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) 60.9793 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) 177.3563 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) -61.5432 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 62.1537 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) 178.251 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) -53.7672 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -61.5172 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 54.5801 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) -177.4381 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 177.3153 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) -66.5873 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) 61.3945 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0006 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.4779 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 122.2406 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -122.2392 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 117.2823 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0008 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.4793 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0008 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -117.2807 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -138.9284 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 94.1993 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -24.392 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 138.9295 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -94.1981 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 24.3929 -DE/DX = 0.0 ! ! D68 D(15,18,20,4) -103.9095 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 135.1296 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 14.8576 -DE/DX = 0.0 ! ! D71 D(15,19,22,3) 103.9075 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -14.8597 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -135.1318 -DE/DX = 0.0 ! ! D74 D(4,20,22,3) 0.0007 -DE/DX = 0.0 ! ! D75 D(4,20,22,19) 120.1082 -DE/DX = 0.0 ! ! D76 D(4,20,22,23) -126.744 -DE/DX = 0.0 ! ! D77 D(18,20,22,3) -120.1061 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0013 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 113.1492 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 126.7458 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -113.1468 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600814 -0.670720 1.469887 2 6 0 -0.600804 0.670654 1.469918 3 6 0 -0.724015 1.302383 0.099113 4 6 0 -0.724030 -1.302385 0.099053 5 1 0 -0.522919 -1.309636 2.334871 6 1 0 -0.522901 1.309529 2.334931 7 1 0 -0.707064 2.408450 0.144781 8 1 0 -0.707094 -2.408454 0.144672 9 6 0 -2.040312 -0.773256 -0.536388 10 1 0 -2.156456 -1.165348 -1.560503 11 1 0 -2.901751 -1.155885 0.039232 12 6 0 -2.040308 0.773297 -0.536345 13 1 0 -2.901736 1.155900 0.039309 14 1 0 -2.156463 1.165449 -1.560436 15 6 0 2.326099 -0.000004 0.334759 16 1 0 3.388888 -0.000007 0.058035 17 1 0 2.108197 -0.000012 1.412003 18 8 0 1.722761 -1.152087 -0.283462 19 8 0 1.722775 1.152088 -0.283451 20 6 0 0.427726 -0.779345 -0.802494 21 1 0 0.404712 -1.233647 -1.810702 22 6 0 0.427728 0.779371 -0.802467 23 1 0 0.404696 1.233712 -1.810659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341374 0.000000 3 C 2.405689 1.514387 0.000000 4 C 1.514387 2.405688 2.604768 0.000000 5 H 1.078183 2.162350 3.444082 2.244857 0.000000 6 H 2.162350 1.078183 2.244857 3.444081 2.619164 7 H 3.353876 2.187970 1.107139 3.711156 4.319093 8 H 2.187970 3.353875 3.711155 1.107139 2.457295 9 C 2.471398 2.860476 2.538656 1.554465 3.291552 10 H 3.442085 3.869678 3.300895 2.196531 4.226489 11 H 2.752539 3.267638 3.284691 2.183462 3.309447 12 C 2.860471 2.471395 1.554466 2.538656 3.858103 13 H 3.267620 2.752525 2.183461 3.284683 4.123984 14 H 3.869679 3.442083 2.196533 3.300905 4.895705 15 C 3.210171 3.210160 3.324897 3.324912 3.719205 16 H 4.284963 4.284955 4.314380 4.314391 4.711830 17 H 2.791405 2.791386 3.382505 3.382532 3.080515 18 O 2.950415 3.434484 3.486761 2.481068 3.453053 19 O 3.434515 2.950441 2.481074 3.486776 4.237787 20 C 2.496680 2.885173 2.544208 1.553352 3.320843 21 H 3.477102 3.924270 3.369402 2.219448 4.248771 22 C 2.885179 2.496684 1.553351 2.544208 3.887232 23 H 3.924270 3.477103 2.219444 3.369393 4.951213 6 7 8 9 10 6 H 0.000000 7 H 2.457295 0.000000 8 H 4.319093 4.816904 0.000000 9 C 3.858108 3.516361 2.217022 0.000000 10 H 4.895705 4.216724 2.559997 1.102741 0.000000 11 H 4.124006 4.187156 2.529143 1.104455 1.764854 12 C 3.291548 2.217024 3.516360 1.546553 2.195618 13 H 3.309432 2.529149 4.187144 2.189776 2.915996 14 H 4.226484 2.559995 4.216734 2.195618 2.330797 15 C 3.719189 3.877734 3.877760 4.519111 5.004332 16 H 4.711818 4.752369 4.752388 5.516110 5.893091 17 H 3.080482 3.915640 3.915685 4.648039 5.327388 18 O 4.237751 4.331843 2.768747 3.790542 4.084034 19 O 3.453082 2.768744 4.331861 4.234590 4.695722 20 C 3.887225 3.513846 2.199759 2.482350 2.720583 21 H 4.951211 4.280751 2.537671 2.795350 2.574266 22 C 3.320848 2.199756 3.513848 2.927912 3.321831 23 H 4.248776 2.537669 4.280744 3.410242 3.518176 11 12 13 14 15 11 H 0.000000 12 C 2.189776 0.000000 13 H 2.311785 1.104455 0.000000 14 H 2.915987 1.102741 1.764853 0.000000 15 C 5.362258 4.519107 5.362245 5.004339 0.000000 16 H 6.395978 5.516108 6.395969 5.893102 1.098224 17 H 5.321665 4.648028 5.321640 5.327384 1.099061 18 O 4.635759 4.234589 5.178510 4.695744 1.439968 19 O 5.178523 3.790545 4.635763 4.084037 1.439966 20 C 3.454809 2.927922 3.941970 3.321857 2.346174 21 H 3.789591 3.410270 4.479406 3.518226 3.133147 22 C 3.941967 2.482349 3.454807 2.720591 2.346172 23 H 4.479382 2.795336 3.789582 2.574259 3.133156 16 17 18 19 20 16 H 0.000000 17 H 1.863706 0.000000 18 O 2.054236 2.085770 0.000000 19 O 2.054232 2.085774 2.304175 0.000000 20 C 3.180622 2.887099 1.444108 2.382644 0.000000 21 H 3.730865 3.848318 2.019002 3.124343 1.106076 22 C 3.180623 2.887091 2.382647 1.444106 1.558717 23 H 3.730882 3.848317 3.124366 2.018999 2.251516 21 22 23 21 H 0.000000 22 C 2.251513 0.000000 23 H 2.467359 1.106077 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 -0.600838 -0.670721 1.469882 2 6 0 -0.600829 0.670653 1.469912 3 6 0 -0.724041 1.302382 0.099107 4 6 0 -0.724054 -1.302386 0.099048 5 1 0 -0.522943 -1.309636 2.334866 6 1 0 -0.522927 1.309528 2.334926 7 1 0 -0.707090 2.408449 0.144776 8 1 0 -0.707118 -2.408455 0.144666 9 6 0 -2.040336 -0.773257 -0.536394 10 1 0 -2.156479 -1.165350 -1.560509 11 1 0 -2.901775 -1.155887 0.039227 12 6 0 -2.040333 0.773296 -0.536350 13 1 0 -2.901762 1.155898 0.039303 14 1 0 -2.156488 1.165447 -1.560441 15 6 0 2.326074 -0.000003 0.334754 16 1 0 3.388863 -0.000005 0.058030 17 1 0 2.108173 -0.000011 1.411998 18 8 0 1.722738 -1.152086 -0.283467 19 8 0 1.722750 1.152089 -0.283457 20 6 0 0.427702 -0.779345 -0.802499 21 1 0 0.404688 -1.233647 -1.810708 22 6 0 0.427703 0.779371 -0.802472 23 1 0 0.404671 1.233712 -1.810664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269285 1.1688315 1.0614335 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16100 -1.10571 -1.04408 -0.96522 -0.96060 Alpha occ. eigenvalues -- -0.95219 -0.85737 -0.80247 -0.77611 -0.76451 Alpha occ. eigenvalues -- -0.66412 -0.63922 -0.63771 -0.61712 -0.58688 Alpha occ. eigenvalues -- -0.55834 -0.53876 -0.51920 -0.51500 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38067 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06157 0.08177 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16500 0.17155 0.19036 0.19120 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20333 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16100 -1.10571 -1.04408 -0.96522 -0.96060 1 1 C 1S 0.18605 -0.23407 0.03718 0.40403 0.16683 2 1PX 0.00682 0.02734 0.00483 -0.00433 -0.01032 3 1PY 0.04458 -0.05460 -0.02883 0.13002 -0.12684 4 1PZ -0.07806 0.07968 -0.02211 0.03198 -0.07901 5 2 C 1S 0.18605 -0.23407 -0.03718 0.40403 -0.16681 6 1PX 0.00682 0.02734 -0.00483 -0.00434 0.01032 7 1PY -0.04457 0.05459 -0.02884 -0.13001 -0.12685 8 1PZ -0.07807 0.07968 0.02211 0.03197 0.07900 9 3 C 1S 0.23162 -0.27144 -0.11092 0.00636 -0.43035 10 1PX 0.03471 0.05164 -0.04110 -0.03771 0.01620 11 1PY -0.07906 0.07885 -0.00672 -0.02611 -0.02833 12 1PZ -0.01069 -0.00225 0.01361 0.17132 0.01694 13 4 C 1S 0.23162 -0.27144 0.11092 0.00634 0.43035 14 1PX 0.03471 0.05164 0.04110 -0.03771 -0.01620 15 1PY 0.07906 -0.07885 -0.00672 0.02610 -0.02833 16 1PZ -0.01068 -0.00225 -0.01361 0.17132 -0.01694 17 5 H 1S 0.04949 -0.06542 0.01750 0.16293 0.08316 18 6 H 1S 0.04949 -0.06542 -0.01750 0.16293 -0.08315 19 7 H 1S 0.07135 -0.08591 -0.05448 -0.00648 -0.20689 20 8 H 1S 0.07135 -0.08591 0.05448 -0.00648 0.20689 21 9 C 1S 0.15636 -0.28656 0.03042 -0.07411 0.22739 22 1PX 0.05714 -0.06270 0.01676 -0.01074 0.07492 23 1PY 0.02726 -0.04726 -0.01893 -0.00839 -0.13152 24 1PZ 0.02192 -0.03370 0.00453 0.05659 0.03228 25 10 H 1S 0.05798 -0.10703 0.01543 -0.06128 0.10920 26 11 H 1S 0.05384 -0.10961 0.01238 -0.01202 0.10529 27 12 C 1S 0.15636 -0.28656 -0.03043 -0.07410 -0.22740 28 1PX 0.05714 -0.06270 -0.01677 -0.01074 -0.07492 29 1PY -0.02726 0.04726 -0.01893 0.00840 -0.13151 30 1PZ 0.02192 -0.03370 -0.00453 0.05660 -0.03228 31 13 H 1S 0.05384 -0.10961 -0.01239 -0.01201 -0.10529 32 14 H 1S 0.05798 -0.10703 -0.01543 -0.06128 -0.10921 33 15 C 1S 0.25670 0.27669 0.00000 0.30621 0.00000 34 1PX -0.12947 -0.08083 0.00000 0.03014 0.00000 35 1PY 0.00000 0.00000 -0.25073 0.00000 0.12145 36 1PZ -0.08798 -0.09077 0.00000 0.02288 0.00000 37 16 H 1S 0.07026 0.09627 0.00000 0.14503 0.00000 38 17 H 1S 0.09361 0.08480 0.00000 0.14988 0.00000 39 18 O 1S 0.35880 0.34594 0.60368 0.01694 -0.18693 40 1PX -0.08939 0.01331 -0.08231 0.16411 -0.08228 41 1PY 0.15998 0.13592 0.07759 0.05816 -0.04048 42 1PZ 0.00512 0.02183 0.00319 0.12177 -0.03361 43 19 O 1S 0.35880 0.34596 -0.60367 0.01693 0.18693 44 1PX -0.08939 0.01331 0.08231 0.16411 0.08229 45 1PY -0.15998 -0.13593 0.07759 -0.05816 -0.04048 46 1PZ 0.00512 0.02183 -0.00319 0.12177 0.03361 47 20 C 1S 0.33658 -0.04027 0.18841 -0.31544 0.17609 48 1PX 0.05540 0.18218 0.11505 -0.00631 -0.11450 49 1PY 0.06920 0.00216 -0.10425 -0.03607 -0.10015 50 1PZ 0.08036 -0.00018 0.06240 0.07132 0.02960 51 21 H 1S 0.10631 -0.02225 0.07511 -0.16506 0.08891 52 22 C 1S 0.33658 -0.04026 -0.18841 -0.31544 -0.17610 53 1PX 0.05540 0.18218 -0.11505 -0.00631 0.11450 54 1PY -0.06920 -0.00216 -0.10425 0.03607 -0.10014 55 1PZ 0.08035 -0.00018 -0.06240 0.07132 -0.02960 56 23 H 1S 0.10631 -0.02225 -0.07511 -0.16506 -0.08891 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85737 -0.80247 -0.77611 -0.76451 1 1 C 1S -0.24522 -0.11380 -0.09902 -0.15129 0.31423 2 1PX -0.03839 0.02950 0.02630 -0.01252 0.01463 3 1PY -0.07660 -0.04381 0.07190 -0.18200 -0.22668 4 1PZ -0.01204 -0.05698 0.00625 -0.19073 -0.00005 5 2 C 1S -0.24522 -0.11380 0.09902 -0.15130 -0.31423 6 1PX -0.03839 0.02950 -0.02630 -0.01252 -0.01463 7 1PY 0.07659 0.04382 0.07191 0.18200 -0.22668 8 1PZ -0.01204 -0.05698 -0.00625 -0.19072 0.00004 9 3 C 1S -0.02881 0.08353 0.05501 0.34755 -0.09683 10 1PX -0.15372 0.07565 -0.18663 0.00997 -0.11887 11 1PY 0.01462 -0.02058 0.00705 0.12655 -0.00991 12 1PZ -0.07413 -0.07178 0.09442 0.01799 -0.23808 13 4 C 1S -0.02880 0.08353 -0.05500 0.34755 0.09683 14 1PX -0.15372 0.07565 0.18663 0.00996 0.11887 15 1PY -0.01461 0.02058 0.00705 -0.12655 -0.00992 16 1PZ -0.07413 -0.07178 -0.09442 0.01799 0.23808 17 5 H 1S -0.09758 -0.06193 -0.06660 -0.09510 0.22659 18 6 H 1S -0.09758 -0.06193 0.06660 -0.09511 -0.22659 19 7 H 1S -0.00809 0.02293 0.03007 0.22986 -0.05671 20 8 H 1S -0.00809 0.02293 -0.03007 0.22986 0.05671 21 9 C 1S 0.40932 -0.14005 -0.21839 -0.11666 -0.30439 22 1PX -0.06028 0.08871 0.02114 0.13982 0.04025 23 1PY 0.08168 -0.03761 0.11858 -0.11916 0.16059 24 1PZ -0.02960 -0.00902 -0.02732 0.08483 0.06062 25 10 H 1S 0.18884 -0.05694 -0.10736 -0.08613 -0.20876 26 11 H 1S 0.18766 -0.09833 -0.13924 -0.06781 -0.16869 27 12 C 1S 0.40932 -0.14005 0.21839 -0.11666 0.30439 28 1PX -0.06028 0.08871 -0.02114 0.13982 -0.04025 29 1PY -0.08168 0.03761 0.11858 0.11916 0.16059 30 1PZ -0.02961 -0.00902 0.02733 0.08483 -0.06061 31 13 H 1S 0.18765 -0.09834 0.13924 -0.06781 0.16869 32 14 H 1S 0.18884 -0.05695 0.10736 -0.08613 0.20876 33 15 C 1S 0.28369 0.44742 0.00000 -0.03720 0.00000 34 1PX 0.03484 0.10206 0.00000 -0.00632 0.00000 35 1PY 0.00000 0.00000 0.24424 0.00000 -0.02801 36 1PZ -0.01612 0.10586 0.00000 0.01439 0.00000 37 16 H 1S 0.14264 0.24077 0.00000 -0.02212 0.00000 38 17 H 1S 0.10593 0.24333 0.00000 -0.01285 0.00000 39 18 O 1S 0.05888 -0.34458 -0.11150 0.14487 -0.01159 40 1PX 0.15413 0.10687 -0.28211 0.02328 0.02068 41 1PY 0.06574 0.14232 -0.06171 -0.10013 0.00766 42 1PZ 0.08243 0.10654 -0.17228 0.07473 0.04787 43 19 O 1S 0.05888 -0.34458 0.11150 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1PY 0.00000 0.00000 0.00000 0.96709 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.00730 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 H 1S 0.86268 52 22 C 1S 0.00000 1.12692 53 1PX 0.00000 0.00000 0.79781 54 1PY 0.00000 0.00000 0.00000 0.96710 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.00730 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86268 Gross orbital populations: 1 1 1 C 1S 1.11710 2 1PX 1.00856 3 1PY 1.00972 4 1PZ 1.02373 5 2 C 1S 1.11710 6 1PX 1.00856 7 1PY 1.00972 8 1PZ 1.02373 9 3 C 1S 1.09985 10 1PX 0.96460 11 1PY 1.07683 12 1PZ 0.98123 13 4 C 1S 1.09985 14 1PX 0.96460 15 1PY 1.07683 16 1PZ 0.98122 17 5 H 1S 0.85459 18 6 H 1S 0.85459 19 7 H 1S 0.85898 20 8 H 1S 0.85898 21 9 C 1S 1.09420 22 1PX 1.05192 23 1PY 1.00223 24 1PZ 1.12280 25 10 H 1S 0.86785 26 11 H 1S 0.85861 27 12 C 1S 1.09420 28 1PX 1.05192 29 1PY 1.00223 30 1PZ 1.12280 31 13 H 1S 0.85861 32 14 H 1S 0.86785 33 15 C 1S 1.12094 34 1PX 0.98414 35 1PY 0.68530 36 1PZ 0.98285 37 16 H 1S 0.86582 38 17 H 1S 0.88405 39 18 O 1S 1.85958 40 1PX 1.39063 41 1PY 1.44203 42 1PZ 1.79161 43 19 O 1S 1.85958 44 1PX 1.39062 45 1PY 1.44203 46 1PZ 1.79162 47 20 C 1S 1.12692 48 1PX 0.79781 49 1PY 0.96709 50 1PZ 1.00730 51 21 H 1S 0.86268 52 22 C 1S 1.12692 53 1PX 0.79781 54 1PY 0.96710 55 1PZ 1.00730 56 23 H 1S 0.86268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159105 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159109 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122502 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854595 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854595 7 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858975 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858976 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867850 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858613 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271153 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858612 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773228 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865818 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.884052 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483854 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483851 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.899127 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862677 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.899128 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862676 Mulliken charges: 1 1 C -0.159105 2 C -0.159109 3 C -0.122502 4 C -0.122502 5 H 0.145405 6 H 0.145405 7 H 0.141025 8 H 0.141024 9 C -0.271153 10 H 0.132150 11 H 0.141387 12 C -0.271153 13 H 0.141388 14 H 0.132150 15 C 0.226772 16 H 0.134182 17 H 0.115948 18 O -0.483854 19 O -0.483851 20 C 0.100873 21 H 0.137323 22 C 0.100872 23 H 0.137324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013700 2 C -0.013703 3 C 0.018522 4 C 0.018523 9 C 0.002384 12 C 0.002385 15 C 0.476901 18 O -0.483854 19 O -0.483851 20 C 0.238196 22 C 0.238196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2766 Y= 0.0000 Z= -0.0410 Tot= 2.2770 N-N= 3.880105231098D+02 E-N=-6.996197485732D+02 KE=-3.767572691418D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161003 -1.095898 2 O -1.105707 -1.060984 3 O -1.044084 -0.880851 4 O -0.965216 -0.968703 5 O -0.960602 -0.977941 6 O -0.952192 -0.970719 7 O -0.857373 -0.813708 8 O -0.802467 -0.762424 9 O -0.776105 -0.784115 10 O -0.764512 -0.803382 11 O -0.664118 -0.665822 12 O -0.639224 -0.620178 13 O -0.637711 -0.600803 14 O -0.617120 -0.571923 15 O -0.586879 -0.570395 16 O -0.558343 -0.553513 17 O -0.538757 -0.535965 18 O -0.519203 -0.512638 19 O -0.514999 -0.473640 20 O -0.509305 -0.489393 21 O -0.488216 -0.484679 22 O -0.485471 -0.504041 23 O -0.472097 -0.407638 24 O -0.469574 -0.454714 25 O -0.442213 -0.413184 26 O -0.418455 -0.423962 27 O -0.415935 -0.435094 28 O -0.380670 -0.365257 29 O -0.378938 -0.316823 30 O -0.350353 -0.319476 31 V 0.037011 -0.293510 32 V 0.061573 -0.199091 33 V 0.081774 -0.167019 34 V 0.113636 -0.178242 35 V 0.122851 -0.229331 36 V 0.126000 -0.214142 37 V 0.132964 -0.196166 38 V 0.135848 -0.212111 39 V 0.141718 -0.219129 40 V 0.148351 -0.205002 41 V 0.155004 -0.244255 42 V 0.164999 -0.119961 43 V 0.171553 -0.229280 44 V 0.190359 -0.272763 45 V 0.191197 -0.275412 46 V 0.195699 -0.269781 47 V 0.200290 -0.243827 48 V 0.203333 -0.252135 49 V 0.208815 -0.260442 50 V 0.209817 -0.273676 51 V 0.212792 -0.248354 52 V 0.224446 -0.266562 53 V 0.224947 -0.245966 54 V 0.227047 -0.257694 55 V 0.227432 -0.255427 56 V 0.230130 -0.230115 Total kinetic energy from orbitals=-3.767572691418D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C9H12O2|LLT15|17-Oct-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6008142037,-0.6707200828,1.4698 874913|C,-0.6008039794,0.6706536739,1.4699176208|C,-0.7240153272,1.302 3828249,0.0991126472|C,-0.7240300951,-1.3023852935,0.099053316|H,-0.52 2919179,-1.3096356085,2.3348714605|H,-0.5229012101,1.3095286208,2.3349 310749|H,-0.7070638264,2.4084497353,0.144781217|H,-0.7070943623,-2.408 4543852,0.1446717963|C,-2.040312238,-0.7732556888,-0.536388064|H,-2.15 64555426,-1.1653481178,-1.5605034781|H,-2.9017506809,-1.1558851153,0.0 392320031|C,-2.0403078386,0.7732974936,-0.5363447016|H,-2.9017364629,1 .1558999124,0.0393088084|H,-2.1564630018,1.1654488367,-1.560435595|C,2 .326098851,-0.0000044014,0.3347593248|H,3.3888878408,-0.000006962,0.05 80350536|H,2.1081971811,-0.0000120762,1.4120031778|O,1.7227614573,-1.1 520866805,-0.2834618274|O,1.7227750529,1.1520883871,-0.2834512818|C,0. 4277263295,-0.779345017,-0.8024937776|H,0.4047123135,-1.2336472103,-1. 8107024436|C,0.4277279421,0.779371491,-0.8024669069|H,0.4046959799,1.2 337116637,-1.8106589156||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140 573|RMSD=4.529e-009|RMSF=9.623e-006|Dipole=-0.895698,0.0000123,-0.0161 117|PG=C01 [X(C9H12O2)]||@ THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 20:07:46 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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_pm6_llt15_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6008142037,-0.6707200828,1.4698874913 C,0,-0.6008039794,0.6706536739,1.4699176208 C,0,-0.7240153272,1.3023828249,0.0991126472 C,0,-0.7240300951,-1.3023852935,0.099053316 H,0,-0.522919179,-1.3096356085,2.3348714605 H,0,-0.5229012101,1.3095286208,2.3349310749 H,0,-0.7070638264,2.4084497353,0.144781217 H,0,-0.7070943623,-2.4084543852,0.1446717963 C,0,-2.040312238,-0.7732556888,-0.536388064 H,0,-2.1564555426,-1.1653481178,-1.5605034781 H,0,-2.9017506809,-1.1558851153,0.0392320031 C,0,-2.0403078386,0.7732974936,-0.5363447016 H,0,-2.9017364629,1.1558999124,0.0393088084 H,0,-2.1564630018,1.1654488367,-1.560435595 C,0,2.326098851,-0.0000044014,0.3347593248 H,0,3.3888878408,-0.000006962,0.0580350536 H,0,2.1081971811,-0.0000120762,1.4120031778 O,0,1.7227614573,-1.1520866805,-0.2834618274 O,0,1.7227750529,1.1520883871,-0.2834512818 C,0,0.4277263295,-0.779345017,-0.8024937776 H,0,0.4047123135,-1.2336472103,-1.8107024436 C,0,0.4277279421,0.779371491,-0.8024669069 H,0,0.4046959799,1.2337116637,-1.8106589156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5545 calculate D2E/DX2 analytically ! ! R8 R(3,22) 1.5534 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.5534 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1027 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1045 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5466 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1045 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1027 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0982 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0991 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.44 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.44 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.4441 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4441 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.1061 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5587 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1061 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6535 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 126.3394 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.0071 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6536 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 126.3393 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 119.0071 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 112.22 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 107.2743 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 108.9413 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 111.7072 calculate D2E/DX2 analytically ! ! A11 A(7,3,22) 110.4238 calculate D2E/DX2 analytically ! ! A12 A(12,3,22) 106.0206 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 112.22 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 107.2745 calculate D2E/DX2 analytically ! ! A15 A(1,4,20) 108.9411 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 111.707 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 110.424 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 106.0207 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.3523 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.2372 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.9 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.1821 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.8295 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2691 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.8999 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.2371 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 110.3524 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2691 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.8295 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.182 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 116.0297 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.2951 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 107.2949 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 109.7387 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 109.7391 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 106.2753 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 108.8771 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 108.8771 calculate D2E/DX2 analytically ! ! A39 A(4,20,18) 111.6795 calculate D2E/DX2 analytically ! ! A40 A(4,20,21) 112.0432 calculate D2E/DX2 analytically ! ! A41 A(4,20,22) 109.6764 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 103.9016 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 104.9576 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 114.2519 calculate D2E/DX2 analytically ! ! A45 A(3,22,19) 111.6801 calculate D2E/DX2 analytically ! ! A46 A(3,22,20) 109.6764 calculate D2E/DX2 analytically ! ! A47 A(3,22,23) 112.0429 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 104.9575 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 103.9015 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 114.252 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.9901 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 179.9902 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.285 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.6605 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) 56.6881 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.7058 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 122.3488 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) -123.3026 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.2851 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.6604 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) -56.6882 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.706 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -122.3485 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,22) 123.3029 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7503 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.3501 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -177.273 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.1208 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -57.0204 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.3565 calculate D2E/DX2 analytically ! ! D23 D(22,3,12,9) 61.5425 calculate D2E/DX2 analytically ! ! D24 D(22,3,12,13) -177.357 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,14) -60.9801 calculate D2E/DX2 analytically ! ! D26 D(2,3,22,19) -62.1549 calculate D2E/DX2 analytically ! ! D27 D(2,3,22,20) 53.7661 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) -178.2521 calculate D2E/DX2 analytically ! ! D29 D(7,3,22,19) 61.5161 calculate D2E/DX2 analytically ! ! D30 D(7,3,22,20) 177.4371 calculate D2E/DX2 analytically ! ! D31 D(7,3,22,23) -54.5811 calculate D2E/DX2 analytically ! ! D32 D(12,3,22,19) -177.3164 calculate D2E/DX2 analytically ! ! D33 D(12,3,22,20) -61.3954 calculate D2E/DX2 analytically ! ! D34 D(12,3,22,23) 66.5863 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 177.272 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.3511 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.7495 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.3575 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 57.0195 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.12 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,10) 60.9793 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,11) 177.3563 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,12) -61.5432 calculate D2E/DX2 analytically ! ! D44 D(1,4,20,18) 62.1537 calculate D2E/DX2 analytically ! ! D45 D(1,4,20,21) 178.251 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,22) -53.7672 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,18) -61.5172 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,21) 54.5801 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,22) -177.4381 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,18) 177.3153 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,21) -66.5873 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,22) 61.3945 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0006 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.4779 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 122.2406 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -122.2392 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 117.2823 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0008 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.4793 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0008 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -117.2807 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -138.9284 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 94.1993 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) -24.392 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 138.9295 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -94.1981 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) 24.3929 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,4) -103.9095 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) 135.1296 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) 14.8576 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,3) 103.9075 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) -14.8597 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) -135.1318 calculate D2E/DX2 analytically ! ! D74 D(4,20,22,3) 0.0007 calculate D2E/DX2 analytically ! ! D75 D(4,20,22,19) 120.1082 calculate D2E/DX2 analytically ! ! D76 D(4,20,22,23) -126.744 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,3) -120.1061 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.0013 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) 113.1492 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,3) 126.7458 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) -113.1468 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0011 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 -0.600814 -0.670720 1.469887 2 6 0 -0.600804 0.670654 1.469918 3 6 0 -0.724015 1.302383 0.099113 4 6 0 -0.724030 -1.302385 0.099053 5 1 0 -0.522919 -1.309636 2.334871 6 1 0 -0.522901 1.309529 2.334931 7 1 0 -0.707064 2.408450 0.144781 8 1 0 -0.707094 -2.408454 0.144672 9 6 0 -2.040312 -0.773256 -0.536388 10 1 0 -2.156456 -1.165348 -1.560503 11 1 0 -2.901751 -1.155885 0.039232 12 6 0 -2.040308 0.773297 -0.536345 13 1 0 -2.901736 1.155900 0.039309 14 1 0 -2.156463 1.165449 -1.560436 15 6 0 2.326099 -0.000004 0.334759 16 1 0 3.388888 -0.000007 0.058035 17 1 0 2.108197 -0.000012 1.412003 18 8 0 1.722761 -1.152087 -0.283462 19 8 0 1.722775 1.152088 -0.283451 20 6 0 0.427726 -0.779345 -0.802494 21 1 0 0.404712 -1.233647 -1.810702 22 6 0 0.427728 0.779371 -0.802467 23 1 0 0.404696 1.233712 -1.810659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341374 0.000000 3 C 2.405689 1.514387 0.000000 4 C 1.514387 2.405688 2.604768 0.000000 5 H 1.078183 2.162350 3.444082 2.244857 0.000000 6 H 2.162350 1.078183 2.244857 3.444081 2.619164 7 H 3.353876 2.187970 1.107139 3.711156 4.319093 8 H 2.187970 3.353875 3.711155 1.107139 2.457295 9 C 2.471398 2.860476 2.538656 1.554465 3.291552 10 H 3.442085 3.869678 3.300895 2.196531 4.226489 11 H 2.752539 3.267638 3.284691 2.183462 3.309447 12 C 2.860471 2.471395 1.554466 2.538656 3.858103 13 H 3.267620 2.752525 2.183461 3.284683 4.123984 14 H 3.869679 3.442083 2.196533 3.300905 4.895705 15 C 3.210171 3.210160 3.324897 3.324912 3.719205 16 H 4.284963 4.284955 4.314380 4.314391 4.711830 17 H 2.791405 2.791386 3.382505 3.382532 3.080515 18 O 2.950415 3.434484 3.486761 2.481068 3.453053 19 O 3.434515 2.950441 2.481074 3.486776 4.237787 20 C 2.496680 2.885173 2.544208 1.553352 3.320843 21 H 3.477102 3.924270 3.369402 2.219448 4.248771 22 C 2.885179 2.496684 1.553351 2.544208 3.887232 23 H 3.924270 3.477103 2.219444 3.369393 4.951213 6 7 8 9 10 6 H 0.000000 7 H 2.457295 0.000000 8 H 4.319093 4.816904 0.000000 9 C 3.858108 3.516361 2.217022 0.000000 10 H 4.895705 4.216724 2.559997 1.102741 0.000000 11 H 4.124006 4.187156 2.529143 1.104455 1.764854 12 C 3.291548 2.217024 3.516360 1.546553 2.195618 13 H 3.309432 2.529149 4.187144 2.189776 2.915996 14 H 4.226484 2.559995 4.216734 2.195618 2.330797 15 C 3.719189 3.877734 3.877760 4.519111 5.004332 16 H 4.711818 4.752369 4.752388 5.516110 5.893091 17 H 3.080482 3.915640 3.915685 4.648039 5.327388 18 O 4.237751 4.331843 2.768747 3.790542 4.084034 19 O 3.453082 2.768744 4.331861 4.234590 4.695722 20 C 3.887225 3.513846 2.199759 2.482350 2.720583 21 H 4.951211 4.280751 2.537671 2.795350 2.574266 22 C 3.320848 2.199756 3.513848 2.927912 3.321831 23 H 4.248776 2.537669 4.280744 3.410242 3.518176 11 12 13 14 15 11 H 0.000000 12 C 2.189776 0.000000 13 H 2.311785 1.104455 0.000000 14 H 2.915987 1.102741 1.764853 0.000000 15 C 5.362258 4.519107 5.362245 5.004339 0.000000 16 H 6.395978 5.516108 6.395969 5.893102 1.098224 17 H 5.321665 4.648028 5.321640 5.327384 1.099061 18 O 4.635759 4.234589 5.178510 4.695744 1.439968 19 O 5.178523 3.790545 4.635763 4.084037 1.439966 20 C 3.454809 2.927922 3.941970 3.321857 2.346174 21 H 3.789591 3.410270 4.479406 3.518226 3.133147 22 C 3.941967 2.482349 3.454807 2.720591 2.346172 23 H 4.479382 2.795336 3.789582 2.574259 3.133156 16 17 18 19 20 16 H 0.000000 17 H 1.863706 0.000000 18 O 2.054236 2.085770 0.000000 19 O 2.054232 2.085774 2.304175 0.000000 20 C 3.180622 2.887099 1.444108 2.382644 0.000000 21 H 3.730865 3.848318 2.019002 3.124343 1.106076 22 C 3.180623 2.887091 2.382647 1.444106 1.558717 23 H 3.730882 3.848317 3.124366 2.018999 2.251516 21 22 23 21 H 0.000000 22 C 2.251513 0.000000 23 H 2.467359 1.106077 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 -0.600838 -0.670721 1.469882 2 6 0 -0.600829 0.670653 1.469912 3 6 0 -0.724041 1.302382 0.099107 4 6 0 -0.724054 -1.302386 0.099048 5 1 0 -0.522943 -1.309636 2.334866 6 1 0 -0.522927 1.309528 2.334926 7 1 0 -0.707090 2.408449 0.144776 8 1 0 -0.707118 -2.408455 0.144666 9 6 0 -2.040336 -0.773257 -0.536394 10 1 0 -2.156479 -1.165350 -1.560509 11 1 0 -2.901775 -1.155887 0.039227 12 6 0 -2.040333 0.773296 -0.536350 13 1 0 -2.901762 1.155898 0.039303 14 1 0 -2.156488 1.165447 -1.560441 15 6 0 2.326074 -0.000003 0.334754 16 1 0 3.388863 -0.000005 0.058030 17 1 0 2.108173 -0.000011 1.411998 18 8 0 1.722738 -1.152086 -0.283467 19 8 0 1.722750 1.152089 -0.283457 20 6 0 0.427702 -0.779345 -0.802499 21 1 0 0.404688 -1.233647 -1.810708 22 6 0 0.427703 0.779371 -0.802472 23 1 0 0.404671 1.233712 -1.810664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269285 1.1688315 1.0614335 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.135420039936 -1.267478710467 2.777674411512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.135402243414 1.267350331505 2.777731348130 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.368238665148 2.461145277145 0.187285366275 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.368263611927 -2.461153106437 0.187173246704 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -0.988219050025 -2.474853987515 4.412257222629 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -0.988188070396 2.474649102915 4.412369877487 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.336206228223 4.551308841619 0.273586456113 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.336258457990 -4.551320754432 0.273379681067 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.855676977081 -1.461244560636 -1.013636935084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -4.075155569209 -2.202192002207 -2.948934596262 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -5.483559279590 -2.184310366277 0.074127348328 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -3.855670421127 1.461317403983 -1.013554992018 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.483535038937 2.184330214290 0.074272489338 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -4.075172314102 2.202375913001 -2.948806315798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 4.395643285943 -0.000006432963 0.632593051133 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 37 - 37 6.404023413670 -0.000010063860 0.109659964236 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 38 - 38 3.983868805914 -0.000021183955 2.668288911581 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 39 - 42 3.255502155560 -2.177127108834 -0.535675616166 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.255525228602 2.177132731235 -0.535655687743 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 0.808240007851 -1.472748918270 -1.516503856136 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 51 - 51 0.764750336660 -2.331255671374 -3.421742119792 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 52 - 55 0.808241283594 1.472798400559 -1.516453077839 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 56 - 56 0.764716666399 2.331376872075 -3.421659863713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0105231098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\product_q2_pm6_llt15_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057345098 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16100 -1.10571 -1.04408 -0.96522 -0.96060 Alpha occ. eigenvalues -- -0.95219 -0.85737 -0.80247 -0.77611 -0.76451 Alpha occ. eigenvalues -- -0.66412 -0.63922 -0.63771 -0.61712 -0.58688 Alpha occ. eigenvalues -- -0.55834 -0.53876 -0.51920 -0.51500 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48547 -0.47210 -0.46957 -0.44221 Alpha occ. eigenvalues -- -0.41846 -0.41594 -0.38067 -0.37894 -0.35035 Alpha virt. eigenvalues -- 0.03701 0.06157 0.08177 0.11364 0.12285 Alpha virt. eigenvalues -- 0.12600 0.13296 0.13585 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16500 0.17155 0.19036 0.19120 Alpha virt. eigenvalues -- 0.19570 0.20029 0.20333 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16100 -1.10571 -1.04408 -0.96522 -0.96060 1 1 C 1S 0.18605 -0.23407 0.03718 0.40403 0.16683 2 1PX 0.00682 0.02734 0.00483 -0.00433 -0.01032 3 1PY 0.04458 -0.05460 -0.02883 0.13002 -0.12684 4 1PZ -0.07806 0.07968 -0.02211 0.03198 -0.07901 5 2 C 1S 0.18605 -0.23407 -0.03718 0.40403 -0.16681 6 1PX 0.00682 0.02734 -0.00483 -0.00434 0.01032 7 1PY -0.04457 0.05459 -0.02884 -0.13001 -0.12685 8 1PZ -0.07807 0.07968 0.02211 0.03197 0.07900 9 3 C 1S 0.23162 -0.27144 -0.11092 0.00636 -0.43035 10 1PX 0.03471 0.05164 -0.04110 -0.03771 0.01620 11 1PY -0.07906 0.07885 -0.00672 -0.02611 -0.02833 12 1PZ -0.01069 -0.00225 0.01361 0.17132 0.01694 13 4 C 1S 0.23162 -0.27144 0.11092 0.00634 0.43035 14 1PX 0.03471 0.05164 0.04110 -0.03771 -0.01620 15 1PY 0.07906 -0.07885 -0.00672 0.02610 -0.02833 16 1PZ -0.01068 -0.00225 -0.01361 0.17132 -0.01694 17 5 H 1S 0.04949 -0.06542 0.01750 0.16293 0.08316 18 6 H 1S 0.04949 -0.06542 -0.01750 0.16293 -0.08315 19 7 H 1S 0.07135 -0.08591 -0.05448 -0.00648 -0.20689 20 8 H 1S 0.07135 -0.08591 0.05448 -0.00648 0.20689 21 9 C 1S 0.15636 -0.28656 0.03042 -0.07411 0.22739 22 1PX 0.05714 -0.06270 0.01676 -0.01074 0.07492 23 1PY 0.02726 -0.04726 -0.01893 -0.00839 -0.13152 24 1PZ 0.02192 -0.03370 0.00453 0.05659 0.03228 25 10 H 1S 0.05798 -0.10703 0.01543 -0.06128 0.10920 26 11 H 1S 0.05384 -0.10961 0.01238 -0.01202 0.10529 27 12 C 1S 0.15636 -0.28656 -0.03043 -0.07410 -0.22740 28 1PX 0.05714 -0.06270 -0.01677 -0.01074 -0.07492 29 1PY -0.02726 0.04726 -0.01893 0.00840 -0.13151 30 1PZ 0.02192 -0.03370 -0.00453 0.05660 -0.03228 31 13 H 1S 0.05384 -0.10961 -0.01239 -0.01201 -0.10529 32 14 H 1S 0.05798 -0.10703 -0.01543 -0.06128 -0.10921 33 15 C 1S 0.25670 0.27669 0.00000 0.30621 0.00000 34 1PX -0.12947 -0.08083 0.00000 0.03014 0.00000 35 1PY 0.00000 0.00000 -0.25073 0.00000 0.12145 36 1PZ -0.08798 -0.09077 0.00000 0.02288 0.00000 37 16 H 1S 0.07026 0.09627 0.00000 0.14503 0.00000 38 17 H 1S 0.09361 0.08480 0.00000 0.14988 0.00000 39 18 O 1S 0.35880 0.34594 0.60368 0.01694 -0.18693 40 1PX -0.08939 0.01331 -0.08231 0.16411 -0.08228 41 1PY 0.15998 0.13592 0.07759 0.05816 -0.04048 42 1PZ 0.00512 0.02183 0.00319 0.12177 -0.03361 43 19 O 1S 0.35880 0.34596 -0.60367 0.01693 0.18693 44 1PX -0.08939 0.01331 0.08231 0.16411 0.08229 45 1PY -0.15998 -0.13593 0.07759 -0.05816 -0.04048 46 1PZ 0.00512 0.02183 -0.00319 0.12177 0.03361 47 20 C 1S 0.33658 -0.04027 0.18841 -0.31544 0.17609 48 1PX 0.05540 0.18218 0.11505 -0.00631 -0.11450 49 1PY 0.06920 0.00216 -0.10425 -0.03607 -0.10015 50 1PZ 0.08036 -0.00018 0.06240 0.07132 0.02960 51 21 H 1S 0.10631 -0.02225 0.07511 -0.16506 0.08891 52 22 C 1S 0.33658 -0.04026 -0.18841 -0.31544 -0.17610 53 1PX 0.05540 0.18218 -0.11505 -0.00631 0.11450 54 1PY -0.06920 -0.00216 -0.10425 0.03607 -0.10014 55 1PZ 0.08035 -0.00018 -0.06240 0.07132 -0.02960 56 23 H 1S 0.10631 -0.02225 -0.07511 -0.16506 -0.08891 6 7 8 9 10 O O O O O Eigenvalues -- -0.95219 -0.85737 -0.80247 -0.77611 -0.76451 1 1 C 1S -0.24522 -0.11380 -0.09902 -0.15129 0.31423 2 1PX -0.03839 0.02950 0.02630 -0.01252 0.01463 3 1PY -0.07660 -0.04381 0.07190 -0.18200 -0.22668 4 1PZ -0.01204 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1.05192 23 1PY 1.00223 24 1PZ 1.12280 25 10 H 1S 0.86785 26 11 H 1S 0.85861 27 12 C 1S 1.09420 28 1PX 1.05192 29 1PY 1.00223 30 1PZ 1.12280 31 13 H 1S 0.85861 32 14 H 1S 0.86785 33 15 C 1S 1.12094 34 1PX 0.98414 35 1PY 0.68530 36 1PZ 0.98285 37 16 H 1S 0.86582 38 17 H 1S 0.88405 39 18 O 1S 1.85958 40 1PX 1.39063 41 1PY 1.44203 42 1PZ 1.79161 43 19 O 1S 1.85958 44 1PX 1.39062 45 1PY 1.44203 46 1PZ 1.79162 47 20 C 1S 1.12692 48 1PX 0.79781 49 1PY 0.96709 50 1PZ 1.00730 51 21 H 1S 0.86268 52 22 C 1S 1.12692 53 1PX 0.79781 54 1PY 0.96710 55 1PZ 1.00730 56 23 H 1S 0.86268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159105 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159108 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122502 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854595 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854595 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858975 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858976 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.271153 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867850 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858613 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271153 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858612 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867850 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.773228 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865818 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.884052 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483854 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483851 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.899127 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862677 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.899128 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862676 Mulliken charges: 1 1 C -0.159105 2 C -0.159108 3 C -0.122502 4 C -0.122502 5 H 0.145405 6 H 0.145405 7 H 0.141025 8 H 0.141024 9 C -0.271153 10 H 0.132150 11 H 0.141387 12 C -0.271153 13 H 0.141388 14 H 0.132150 15 C 0.226772 16 H 0.134182 17 H 0.115948 18 O -0.483854 19 O -0.483851 20 C 0.100873 21 H 0.137323 22 C 0.100872 23 H 0.137324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013700 2 C -0.013703 3 C 0.018522 4 C 0.018523 9 C 0.002384 12 C 0.002385 15 C 0.476901 18 O -0.483854 19 O -0.483851 20 C 0.238196 22 C 0.238196 APT charges: 1 1 C -0.180128 2 C -0.180133 3 C -0.121279 4 C -0.121277 5 H 0.162877 6 H 0.162877 7 H 0.125626 8 H 0.125626 9 C -0.278398 10 H 0.128523 11 H 0.137292 12 C -0.278398 13 H 0.137292 14 H 0.128523 15 C 0.472452 16 H 0.108827 17 H 0.044646 18 O -0.648396 19 O -0.648397 20 C 0.267653 21 H 0.093255 22 C 0.267656 23 H 0.093256 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017252 2 C -0.017256 3 C 0.004348 4 C 0.004349 9 C -0.012584 12 C -0.012583 15 C 0.625926 18 O -0.648396 19 O -0.648397 20 C 0.360908 22 C 0.360912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2766 Y= 0.0000 Z= -0.0410 Tot= 2.2770 N-N= 3.880105231098D+02 E-N=-6.996197485764D+02 KE=-3.767572691359D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161003 -1.095898 2 O -1.105707 -1.060984 3 O -1.044084 -0.880851 4 O -0.965216 -0.968703 5 O -0.960602 -0.977941 6 O -0.952192 -0.970719 7 O -0.857373 -0.813708 8 O -0.802467 -0.762424 9 O -0.776105 -0.784115 10 O -0.764512 -0.803382 11 O -0.664118 -0.665822 12 O -0.639224 -0.620178 13 O -0.637711 -0.600803 14 O -0.617120 -0.571923 15 O -0.586879 -0.570395 16 O -0.558343 -0.553513 17 O -0.538757 -0.535965 18 O -0.519203 -0.512638 19 O -0.514999 -0.473640 20 O -0.509305 -0.489393 21 O -0.488216 -0.484679 22 O -0.485471 -0.504041 23 O -0.472097 -0.407638 24 O -0.469574 -0.454714 25 O -0.442213 -0.413184 26 O -0.418455 -0.423962 27 O -0.415935 -0.435094 28 O -0.380670 -0.365257 29 O -0.378938 -0.316823 30 O -0.350353 -0.319476 31 V 0.037011 -0.293510 32 V 0.061573 -0.199091 33 V 0.081774 -0.167019 34 V 0.113636 -0.178242 35 V 0.122851 -0.229331 36 V 0.126000 -0.214142 37 V 0.132964 -0.196166 38 V 0.135848 -0.212111 39 V 0.141718 -0.219129 40 V 0.148351 -0.205002 41 V 0.155004 -0.244255 42 V 0.164999 -0.119961 43 V 0.171553 -0.229280 44 V 0.190359 -0.272763 45 V 0.191197 -0.275412 46 V 0.195699 -0.269781 47 V 0.200290 -0.243827 48 V 0.203333 -0.252135 49 V 0.208815 -0.260442 50 V 0.209817 -0.273676 51 V 0.212792 -0.248354 52 V 0.224446 -0.266562 53 V 0.224947 -0.245966 54 V 0.227047 -0.257694 55 V 0.227432 -0.255427 56 V 0.230130 -0.230115 Total kinetic energy from orbitals=-3.767572691359D+01 Exact polarizability: 67.214 0.000 75.391 4.153 0.000 58.121 Approx polarizability: 46.592 0.000 61.818 5.053 0.000 43.057 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 --- -0.1860 -0.0503 -0.0031 2.5127 3.0783 3.2034 Low frequencies --- 101.4764 184.7874 224.1287 Diagonal vibrational polarizability: 11.8219364 6.1678573 12.4250773 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 -- 101.4763 184.7874 224.1287 Red. masses -- 4.5757 2.5950 1.8995 Frc consts -- 0.0278 0.0522 0.0562 IR Inten -- 0.3344 7.2303 0.0616 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.03 0.11 0.00 -0.04 0.02 -0.08 -0.01 2 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 -0.02 -0.08 0.01 3 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 0.01 -0.02 0.03 4 6 0.07 0.03 0.07 0.02 0.00 -0.04 -0.01 -0.02 -0.03 5 1 0.11 0.17 0.06 0.17 0.00 -0.05 0.05 -0.10 -0.03 6 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 -0.05 -0.10 0.03 7 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 -0.01 -0.02 0.10 8 1 0.14 0.04 0.13 0.02 0.00 -0.04 0.01 -0.02 -0.10 9 6 0.00 -0.08 0.11 -0.02 0.00 0.06 -0.08 0.01 0.14 10 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 -0.35 -0.17 0.24 11 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 0.21 0.41 12 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 0.08 0.01 -0.14 13 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 0.21 -0.41 14 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 0.35 -0.17 -0.24 15 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 0.03 0.00 16 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 -0.01 0.00 17 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 0.08 0.00 18 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 -0.04 0.02 0.04 19 8 -0.03 -0.03 0.27 0.00 -0.02 -0.03 0.04 0.02 -0.04 20 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 0.04 -0.01 21 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 0.01 0.06 -0.02 22 6 0.03 0.05 0.05 0.00 0.00 -0.07 0.01 0.04 0.01 23 1 0.18 0.11 0.07 0.02 0.02 -0.06 -0.01 0.06 0.02 4 5 6 A A A Frequencies -- 238.8090 317.5465 352.4715 Red. masses -- 4.0569 4.6103 2.7529 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6851 0.7883 1.9290 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.11 -0.05 -0.06 0.03 0.13 0.00 0.07 2 6 0.17 0.00 -0.11 0.05 -0.06 -0.03 0.13 0.00 0.07 3 6 -0.03 0.00 -0.10 0.07 -0.04 -0.03 -0.03 0.00 0.09 4 6 -0.03 0.00 -0.10 -0.07 -0.04 0.03 -0.03 0.00 0.09 5 1 0.36 0.00 -0.13 -0.12 -0.04 0.04 0.33 0.00 0.06 6 1 0.36 0.00 -0.13 0.12 -0.04 -0.04 0.33 0.00 0.06 7 1 -0.04 0.00 -0.11 0.26 -0.04 -0.02 -0.06 0.00 0.13 8 1 -0.04 0.00 -0.11 -0.26 -0.04 0.02 -0.06 0.00 0.13 9 6 -0.07 0.00 0.02 -0.04 0.15 0.04 0.09 0.00 -0.14 10 1 -0.17 0.00 0.03 -0.12 0.12 0.07 0.33 0.01 -0.18 11 1 -0.02 0.00 0.11 -0.05 0.26 0.10 -0.04 -0.01 -0.36 12 6 -0.07 0.00 0.02 0.04 0.15 -0.04 0.09 0.00 -0.14 13 1 -0.02 0.00 0.11 0.05 0.26 -0.10 -0.04 0.01 -0.36 14 1 -0.17 0.00 0.03 0.12 0.12 -0.07 0.33 -0.01 -0.18 15 6 0.07 0.00 -0.04 0.00 0.11 0.00 -0.08 0.00 -0.02 16 1 -0.02 0.00 -0.38 0.00 0.31 0.00 -0.09 0.00 -0.03 17 1 0.43 0.00 0.04 0.00 -0.02 0.00 -0.07 0.00 -0.02 18 8 -0.11 -0.03 0.21 0.20 0.05 -0.12 -0.08 0.00 -0.01 19 8 -0.11 0.03 0.21 -0.20 0.05 0.12 -0.08 0.00 -0.01 20 6 0.00 0.00 -0.05 0.05 -0.19 0.06 -0.08 -0.01 0.03 21 1 0.13 -0.01 -0.04 0.03 -0.31 0.11 -0.12 0.00 0.03 22 6 0.00 0.00 -0.05 -0.05 -0.19 -0.06 -0.08 0.01 0.03 23 1 0.13 0.01 -0.04 -0.03 -0.31 -0.11 -0.12 0.00 0.03 7 8 9 A A A Frequencies -- 375.9411 457.2507 527.6999 Red. masses -- 3.3036 4.1009 3.5178 Frc consts -- 0.2751 0.5052 0.5772 IR Inten -- 0.3348 3.0831 0.1486 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.02 -0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 2 6 -0.23 0.02 0.04 -0.07 0.00 0.03 0.13 0.12 0.10 3 6 -0.08 0.03 0.04 0.17 0.02 0.01 -0.08 0.06 0.13 4 6 0.08 0.03 -0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 5 1 0.58 0.00 -0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 6 1 -0.58 0.00 0.09 -0.43 0.00 0.06 0.41 0.02 0.14 7 1 0.03 0.03 0.03 0.27 0.02 0.03 -0.13 0.06 0.05 8 1 -0.03 0.03 -0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 9 6 0.06 0.11 0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 10 1 0.05 0.11 0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 11 1 0.10 0.08 0.04 0.19 0.01 0.10 0.12 -0.03 0.20 12 6 -0.06 0.11 -0.01 0.18 0.01 0.07 0.00 -0.03 0.00 13 1 -0.10 0.08 -0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 14 1 -0.05 0.11 -0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 15 6 0.00 -0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 16 1 0.00 0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 18 8 0.05 -0.08 0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 19 8 -0.05 -0.08 -0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 20 6 0.07 -0.06 -0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 21 1 0.13 -0.04 -0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 22 6 -0.07 -0.06 0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 23 1 -0.13 -0.04 0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 10 11 12 A A A Frequencies -- 589.1950 621.6259 689.9225 Red. masses -- 4.2536 6.6803 6.7975 Frc consts -- 0.8700 1.5209 1.9063 IR Inten -- 0.1703 2.2275 0.1010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.14 0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 2 6 0.08 -0.14 -0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 3 6 -0.15 0.01 -0.09 -0.01 0.36 0.00 0.01 0.03 0.01 4 6 0.15 0.01 0.09 -0.01 -0.36 0.00 0.01 -0.03 0.01 5 1 -0.36 -0.06 0.21 0.05 0.19 -0.08 -0.08 0.01 0.02 6 1 0.36 -0.06 -0.21 0.05 -0.19 -0.08 -0.08 -0.01 0.02 7 1 -0.17 0.01 0.08 -0.04 0.34 0.01 0.08 0.02 0.02 8 1 0.17 0.01 -0.08 -0.04 -0.34 0.01 0.08 -0.02 0.02 9 6 0.17 0.13 0.08 0.13 -0.04 0.07 0.03 -0.01 0.01 10 1 0.24 0.06 0.10 0.02 0.06 0.05 0.09 0.03 -0.01 11 1 0.21 0.06 0.11 0.08 0.09 0.08 -0.01 -0.02 -0.06 12 6 -0.17 0.13 -0.08 0.13 0.04 0.07 0.03 0.01 0.01 13 1 -0.21 0.06 -0.11 0.08 -0.09 0.08 -0.01 0.02 -0.06 14 1 -0.24 0.06 -0.10 0.02 -0.06 0.05 0.09 -0.03 -0.01 15 6 0.00 -0.07 0.00 -0.02 0.00 -0.01 0.22 0.00 0.20 16 1 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.17 0.00 -0.11 17 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.59 0.00 0.26 18 8 0.01 -0.06 0.03 -0.01 0.01 -0.02 -0.05 0.37 -0.01 19 8 -0.01 -0.06 -0.03 -0.01 -0.01 -0.02 -0.05 -0.37 -0.01 20 6 0.05 0.09 0.04 -0.09 -0.05 0.19 -0.13 0.07 -0.10 21 1 0.00 0.11 0.03 -0.09 0.19 0.07 0.06 -0.16 0.00 22 6 -0.05 0.09 -0.04 -0.09 0.05 0.19 -0.13 -0.07 -0.10 23 1 0.00 0.11 -0.03 -0.09 -0.19 0.07 0.06 0.16 0.00 13 14 15 A A A Frequencies -- 753.8007 787.0410 834.8327 Red. masses -- 5.4743 1.2792 1.4774 Frc consts -- 1.8327 0.4668 0.6067 IR Inten -- 0.6012 21.4420 55.5124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 2 6 0.02 0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 3 6 -0.09 -0.12 0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 4 6 0.09 -0.12 -0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 5 1 -0.27 0.07 -0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 6 1 0.27 0.07 0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 7 1 0.04 -0.11 -0.15 0.00 0.02 -0.01 0.06 0.01 0.01 8 1 -0.04 -0.11 0.15 0.00 -0.02 -0.01 0.06 -0.01 0.01 9 6 0.14 0.08 0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 10 1 0.08 0.07 0.05 0.36 0.29 -0.11 0.08 0.09 0.00 11 1 0.21 0.04 0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 12 6 -0.14 0.08 -0.04 -0.05 0.00 0.08 0.03 0.01 0.04 13 1 -0.21 0.04 -0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 14 1 -0.08 0.07 -0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 15 6 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 17 1 0.00 0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 8 -0.17 0.12 -0.03 0.01 -0.01 0.01 0.01 0.00 0.01 19 8 0.17 0.12 0.03 0.01 0.01 0.01 0.01 0.00 0.01 20 6 -0.05 -0.20 -0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 21 1 -0.04 -0.16 -0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 22 6 0.05 -0.20 0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 23 1 0.04 -0.16 0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 16 17 18 A A A Frequencies -- 893.5066 912.3009 924.6665 Red. masses -- 2.9525 2.4802 3.2032 Frc consts -- 1.3888 1.2162 1.6137 IR Inten -- 31.1100 17.3976 12.7375 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 2 6 -0.02 -0.03 -0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 3 6 0.03 0.03 -0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 4 6 -0.03 0.03 0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 5 1 -0.07 0.12 0.24 0.13 -0.09 -0.12 -0.01 -0.21 -0.03 6 1 0.07 0.12 -0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 7 1 0.00 0.05 -0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 8 1 0.00 0.05 0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 9 6 -0.09 -0.01 0.02 0.01 0.01 0.03 0.00 -0.06 -0.03 10 1 0.13 0.01 -0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 11 1 -0.25 0.04 -0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 12 6 0.09 -0.01 -0.02 0.01 -0.01 0.03 0.00 -0.06 0.03 13 1 0.25 0.04 0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 14 1 -0.13 0.01 0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 15 6 0.00 0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 16 1 0.00 0.32 0.00 -0.05 0.00 -0.07 0.00 -0.28 0.00 17 1 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 18 8 0.02 -0.05 0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 19 8 -0.02 -0.05 -0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 20 6 0.03 -0.03 -0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 21 1 0.06 0.24 -0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 22 6 -0.03 -0.03 0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 23 1 -0.06 0.24 0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 19 20 21 A A A Frequencies -- 954.6453 965.6852 966.1810 Red. masses -- 1.5860 2.2647 1.8361 Frc consts -- 0.8516 1.2443 1.0099 IR Inten -- 5.6141 0.9990 0.4394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.07 0.00 0.00 -0.02 -0.10 -0.01 -0.08 2 6 0.12 0.00 -0.07 0.00 0.00 -0.02 0.10 -0.01 0.08 3 6 0.00 -0.02 0.01 -0.06 -0.08 -0.04 0.03 0.04 -0.02 4 6 0.00 -0.02 -0.01 -0.06 0.08 -0.04 -0.03 0.04 0.02 5 1 0.57 0.10 0.07 -0.06 -0.09 -0.09 0.33 -0.19 -0.24 6 1 -0.57 0.10 -0.07 -0.06 0.09 -0.09 -0.33 -0.19 0.24 7 1 -0.02 -0.01 -0.01 -0.54 -0.06 -0.13 0.01 0.03 0.00 8 1 0.02 -0.01 0.01 -0.54 0.06 -0.13 -0.01 0.03 0.00 9 6 0.03 0.00 -0.07 0.11 0.14 0.06 0.04 0.00 0.12 10 1 -0.26 0.03 -0.02 0.07 0.18 0.02 0.41 -0.11 0.08 11 1 0.16 0.01 0.17 0.08 0.11 0.04 -0.11 -0.04 -0.16 12 6 -0.03 0.00 0.07 0.11 -0.14 0.06 -0.04 0.00 -0.12 13 1 -0.16 0.01 -0.17 0.08 -0.11 0.04 0.11 -0.04 0.16 14 1 0.26 0.03 0.02 0.07 -0.18 0.02 -0.41 -0.11 -0.08 15 6 0.00 0.03 0.00 -0.05 0.00 0.02 0.00 0.07 0.00 16 1 0.00 0.06 0.00 -0.10 0.00 -0.22 0.00 0.19 0.00 17 1 0.00 -0.03 0.00 0.14 0.00 0.04 0.00 -0.07 0.00 18 8 -0.01 -0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.03 -0.01 19 8 0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.01 -0.03 0.01 20 6 0.00 0.00 -0.02 0.03 -0.06 0.03 -0.01 -0.01 -0.01 21 1 -0.02 0.06 -0.05 0.05 -0.11 0.05 -0.09 -0.01 0.00 22 6 0.00 0.00 0.02 0.03 0.06 0.03 0.01 -0.01 0.01 23 1 0.02 0.06 0.05 0.05 0.11 0.05 0.09 -0.01 0.00 22 23 24 A A A Frequencies -- 988.4914 1000.1564 1034.7340 Red. masses -- 1.8858 1.7090 2.0043 Frc consts -- 1.0857 1.0072 1.2644 IR Inten -- 42.1013 14.3457 3.5189 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 -0.02 0.15 2 6 -0.05 -0.01 0.02 0.01 0.00 0.00 0.01 0.02 0.15 3 6 0.00 0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 4 6 0.00 0.02 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 5 1 -0.19 -0.06 -0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 6 1 0.19 -0.06 0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 7 1 0.04 0.02 -0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 8 1 -0.04 0.02 0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 9 6 0.04 0.00 -0.05 0.05 0.04 0.02 0.00 0.02 -0.01 10 1 -0.16 -0.02 -0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 11 1 0.17 -0.05 0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 12 6 -0.04 0.00 0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 13 1 -0.17 -0.05 -0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 14 1 0.16 -0.02 0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 15 6 0.00 0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 16 1 0.00 0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 17 1 0.00 -0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 18 8 -0.03 -0.08 -0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 19 8 0.03 -0.08 0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 20 6 -0.07 -0.01 0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 21 1 -0.35 0.05 0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 22 6 0.07 -0.01 -0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 23 1 0.35 0.05 -0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 25 26 27 A A A Frequencies -- 1049.6692 1061.9297 1067.7896 Red. masses -- 2.2899 1.6468 1.3020 Frc consts -- 1.4865 1.0942 0.8747 IR Inten -- 2.2527 2.8915 4.6129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.00 0.00 -0.01 -0.01 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 0.00 0.01 -0.01 0.01 3 6 -0.06 -0.02 0.04 -0.09 -0.01 0.00 -0.05 0.01 -0.01 4 6 -0.06 0.02 0.04 0.09 -0.01 0.00 0.05 0.01 0.01 5 1 -0.04 0.09 0.02 0.05 0.02 0.01 0.02 -0.06 -0.05 6 1 -0.04 -0.09 0.02 -0.05 0.02 -0.01 -0.02 -0.06 0.05 7 1 0.03 -0.02 -0.04 -0.44 0.00 0.04 -0.29 0.01 -0.06 8 1 0.03 0.02 -0.04 0.44 0.00 -0.04 0.29 0.01 0.06 9 6 0.03 0.03 0.03 -0.09 0.02 0.00 -0.04 0.01 -0.01 10 1 0.16 -0.20 0.10 -0.02 0.18 -0.06 -0.04 0.10 -0.04 11 1 -0.16 0.30 -0.06 -0.16 0.07 -0.10 -0.04 0.02 -0.03 12 6 0.03 -0.03 0.03 0.09 0.02 0.00 0.04 0.01 0.01 13 1 -0.16 -0.30 -0.06 0.16 0.07 0.10 0.04 0.02 0.03 14 1 0.16 0.20 0.10 0.02 0.18 0.06 0.04 0.10 0.04 15 6 0.08 0.00 0.18 0.00 0.04 0.00 0.00 0.07 0.00 16 1 0.00 0.00 -0.12 0.00 0.19 0.00 0.00 -0.42 0.00 17 1 0.35 0.00 0.18 0.00 -0.46 0.00 0.00 0.68 0.00 18 8 0.01 -0.10 -0.03 -0.06 0.00 -0.01 0.03 -0.04 -0.02 19 8 0.01 0.10 -0.03 0.06 0.00 0.01 -0.03 -0.04 0.02 20 6 -0.03 0.09 -0.06 0.06 -0.02 0.04 -0.05 -0.01 0.00 21 1 -0.28 0.24 -0.12 0.00 -0.24 0.12 -0.25 0.03 -0.01 22 6 -0.03 -0.09 -0.06 -0.06 -0.02 -0.04 0.05 -0.01 0.00 23 1 -0.28 -0.24 -0.12 0.00 -0.24 -0.12 0.25 0.03 0.01 28 29 30 A A A Frequencies -- 1081.5264 1086.4627 1108.8277 Red. masses -- 2.9725 1.5276 1.5177 Frc consts -- 2.0486 1.0624 1.0994 IR Inten -- 14.1013 14.3011 40.6433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.01 0.03 2 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 0.01 0.03 3 6 -0.03 0.01 -0.02 0.02 -0.02 -0.02 -0.07 0.01 -0.03 4 6 0.03 0.01 0.02 0.02 0.02 -0.02 -0.07 -0.01 -0.03 5 1 0.02 -0.12 -0.09 -0.01 -0.12 -0.09 -0.08 -0.22 -0.12 6 1 -0.02 -0.12 0.09 -0.01 0.12 -0.09 -0.08 0.22 -0.12 7 1 -0.29 0.01 -0.22 -0.01 -0.02 0.19 0.30 0.02 -0.30 8 1 0.29 0.01 0.22 -0.01 0.02 0.19 0.30 -0.02 -0.30 9 6 0.00 0.02 -0.01 0.02 -0.02 -0.02 0.04 -0.04 0.02 10 1 -0.04 0.08 -0.03 -0.20 0.29 -0.11 0.00 0.01 0.00 11 1 0.03 0.01 0.02 0.24 -0.32 0.11 -0.08 0.14 -0.04 12 6 0.00 0.02 0.01 0.02 0.02 -0.02 0.04 0.04 0.02 13 1 -0.03 0.01 -0.02 0.24 0.32 0.11 -0.08 -0.14 -0.04 14 1 0.04 0.08 0.03 -0.20 -0.29 -0.11 0.00 -0.01 0.00 15 6 0.00 -0.18 0.00 0.07 0.00 0.09 -0.07 0.00 -0.02 16 1 0.00 0.56 0.00 0.06 0.00 0.05 -0.07 0.00 -0.12 17 1 0.00 -0.18 0.00 0.15 0.00 0.08 0.06 0.00 0.00 18 8 0.09 0.06 0.08 0.02 -0.06 -0.01 0.05 -0.01 0.01 19 8 -0.09 0.06 -0.08 0.02 0.06 -0.01 0.06 0.01 0.01 20 6 -0.19 0.01 -0.10 -0.09 -0.04 -0.01 -0.05 0.05 0.01 21 1 -0.06 -0.25 0.05 -0.24 -0.16 0.06 0.04 -0.38 0.20 22 6 0.19 0.01 0.10 -0.09 0.04 -0.01 -0.05 -0.05 0.01 23 1 0.06 -0.25 -0.05 -0.24 0.16 0.06 0.04 0.38 0.20 31 32 33 A A A Frequencies -- 1115.2465 1115.5730 1144.4259 Red. masses -- 1.3589 1.3122 1.1290 Frc consts -- 0.9958 0.9622 0.8712 IR Inten -- 0.6830 0.9056 0.3421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.01 2 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 -0.02 0.01 3 6 -0.05 -0.03 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.03 4 6 -0.05 0.03 -0.04 0.01 0.01 0.05 0.01 0.01 0.03 5 1 -0.05 -0.35 -0.26 -0.02 -0.16 -0.12 -0.01 -0.17 -0.12 6 1 -0.05 0.35 -0.26 0.02 -0.16 0.12 0.01 -0.17 0.12 7 1 0.00 -0.03 0.39 -0.04 0.02 -0.37 0.11 0.02 -0.42 8 1 0.00 0.03 0.39 0.04 0.02 0.37 -0.11 0.02 0.42 9 6 0.04 -0.08 0.03 0.01 0.01 -0.09 -0.03 0.00 0.03 10 1 0.09 -0.10 0.04 -0.01 -0.32 0.06 -0.12 0.32 -0.08 11 1 -0.07 0.07 -0.03 -0.12 0.41 0.01 0.10 -0.27 0.04 12 6 0.04 0.08 0.03 -0.01 0.01 0.09 0.03 0.00 -0.03 13 1 -0.07 -0.07 -0.03 0.12 0.41 -0.01 -0.10 -0.27 -0.04 14 1 0.09 0.10 0.04 0.01 -0.32 -0.06 0.12 0.32 0.08 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.01 0.00 0.02 0.00 -0.06 0.00 0.00 -0.05 0.00 17 1 -0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.10 0.00 18 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 19 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 20 6 -0.01 -0.04 0.00 0.04 0.01 -0.01 0.04 0.00 0.01 21 1 0.16 0.25 -0.13 0.03 0.09 -0.04 0.04 0.19 -0.07 22 6 -0.01 0.04 0.00 -0.04 0.01 0.01 -0.04 0.00 -0.01 23 1 0.16 -0.25 -0.13 -0.03 0.09 0.04 -0.04 0.19 0.07 34 35 36 A A A Frequencies -- 1145.2259 1155.9948 1183.9759 Red. masses -- 4.0622 1.7007 1.4840 Frc consts -- 3.1390 1.3390 1.2256 IR Inten -- 155.3044 6.1370 2.2799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 3 6 0.03 -0.04 0.02 0.12 0.02 0.00 0.05 0.03 0.01 4 6 0.03 0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 5 1 0.03 0.23 0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 6 1 0.03 -0.23 0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 7 1 -0.02 -0.05 0.29 -0.19 0.04 -0.24 0.30 0.00 0.24 8 1 -0.02 0.05 0.29 -0.19 -0.04 -0.24 0.30 0.00 0.24 9 6 0.00 0.10 -0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 10 1 -0.03 0.10 -0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 11 1 0.07 -0.02 0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 12 6 0.00 -0.10 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 13 1 0.07 0.02 0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 14 1 -0.03 -0.11 -0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 15 6 -0.19 0.00 -0.12 0.01 0.00 0.01 0.01 0.00 0.00 16 1 -0.13 0.00 -0.13 0.03 0.00 0.05 0.01 0.00 0.00 17 1 0.13 0.00 -0.03 0.06 0.00 0.02 -0.03 0.00 0.00 18 8 0.18 0.03 0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 19 8 0.18 -0.03 0.09 0.02 0.01 0.01 -0.02 0.00 0.00 20 6 -0.18 0.08 -0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 21 1 0.15 0.36 -0.16 -0.09 -0.03 -0.01 -0.08 -0.03 0.02 22 6 -0.18 -0.08 -0.05 -0.08 0.06 0.01 0.02 0.02 0.01 23 1 0.15 -0.36 -0.16 -0.09 0.03 -0.01 -0.08 0.03 0.02 37 38 39 A A A Frequencies -- 1194.8889 1214.0660 1216.3721 Red. masses -- 1.8939 1.6053 1.6129 Frc consts -- 1.5932 1.3941 1.4060 IR Inten -- 0.7848 9.8401 0.6362 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 0.04 2 6 -0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.04 3 6 0.16 -0.01 0.01 -0.02 0.03 0.06 0.02 0.03 0.05 4 6 -0.16 -0.01 -0.01 -0.02 -0.03 0.06 -0.02 0.03 -0.05 5 1 -0.04 0.00 0.01 -0.04 -0.24 -0.18 0.00 -0.06 -0.03 6 1 0.04 0.00 -0.01 -0.04 0.24 -0.18 0.00 -0.06 0.03 7 1 -0.50 0.01 -0.18 -0.16 0.03 -0.04 -0.31 0.02 0.09 8 1 0.50 0.01 0.18 -0.16 -0.03 -0.04 0.31 0.02 -0.09 9 6 0.08 0.00 0.03 0.00 -0.02 -0.01 0.01 0.01 0.01 10 1 -0.08 0.11 -0.01 -0.09 0.03 -0.01 0.06 -0.06 0.02 11 1 0.08 -0.02 0.05 0.05 -0.10 0.01 -0.01 0.03 -0.02 12 6 -0.08 0.00 -0.03 0.00 0.02 -0.01 -0.01 0.01 -0.01 13 1 -0.08 -0.02 -0.05 0.05 0.10 0.01 0.01 0.03 0.02 14 1 0.08 0.11 0.01 -0.09 -0.03 -0.01 -0.06 -0.06 -0.02 15 6 0.00 0.04 0.00 -0.06 0.00 -0.05 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 -0.10 0.00 17 1 0.00 0.14 0.00 -0.05 0.00 -0.03 0.00 -0.27 0.00 18 8 -0.01 -0.03 -0.03 0.03 0.05 0.04 0.01 0.03 0.01 19 8 0.01 -0.03 0.03 0.03 -0.05 0.04 -0.01 0.03 -0.01 20 6 0.02 0.03 -0.02 0.08 0.05 -0.04 -0.06 -0.10 0.08 21 1 0.32 -0.17 0.06 -0.57 0.08 -0.02 0.11 0.50 -0.21 22 6 -0.02 0.03 0.02 0.08 -0.05 -0.04 0.06 -0.10 -0.08 23 1 -0.32 -0.17 -0.06 -0.57 -0.08 -0.02 -0.11 0.50 0.21 40 41 42 A A A Frequencies -- 1232.1670 1234.2703 1265.9967 Red. masses -- 1.6095 1.8895 1.4279 Frc consts -- 1.4397 1.6960 1.3484 IR Inten -- 3.6830 3.3365 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 0.05 0.02 2 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.05 -0.02 3 6 0.07 0.00 -0.07 0.01 0.05 0.06 0.00 -0.01 -0.12 4 6 -0.07 0.00 0.07 0.01 -0.05 0.06 0.00 -0.01 0.12 5 1 -0.02 -0.03 -0.04 -0.02 -0.22 -0.17 -0.03 -0.34 -0.27 6 1 0.02 -0.03 0.04 -0.02 0.22 -0.17 0.03 -0.34 0.27 7 1 -0.16 -0.01 0.23 -0.21 0.03 0.21 -0.01 -0.03 0.39 8 1 0.16 -0.01 -0.23 -0.21 -0.03 0.21 0.01 -0.02 -0.39 9 6 0.03 0.00 0.00 -0.02 0.05 -0.02 -0.02 -0.01 -0.03 10 1 -0.12 0.04 0.00 0.03 -0.06 0.01 -0.02 0.08 -0.05 11 1 0.04 -0.05 0.01 0.15 -0.18 0.10 0.08 0.01 0.13 12 6 -0.03 0.00 0.00 -0.02 -0.05 -0.02 0.02 -0.01 0.03 13 1 -0.04 -0.05 -0.01 0.15 0.18 0.10 -0.08 0.01 -0.13 14 1 0.12 0.04 0.00 0.03 0.06 0.01 0.02 0.08 0.05 15 6 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 16 1 0.00 -0.31 0.00 -0.04 0.00 -0.13 0.00 0.18 0.00 17 1 0.00 -0.36 0.00 -0.07 0.00 0.00 0.00 0.20 0.00 18 8 0.04 0.03 0.05 -0.02 -0.03 -0.03 -0.02 -0.01 -0.02 19 8 -0.04 0.03 -0.05 -0.02 0.03 -0.03 0.02 -0.01 0.02 20 6 0.08 -0.01 -0.05 0.02 0.16 -0.01 0.00 -0.01 -0.02 21 1 -0.50 0.05 -0.03 0.42 -0.17 0.10 0.26 0.04 -0.04 22 6 -0.08 -0.01 0.05 0.02 -0.16 -0.01 0.00 -0.01 0.02 23 1 0.50 0.05 0.03 0.42 0.17 0.10 -0.26 0.04 0.04 43 44 45 A A A Frequencies -- 1269.8227 1284.4787 1290.6435 Red. masses -- 1.6488 1.1252 1.1234 Frc consts -- 1.5664 1.0938 1.1025 IR Inten -- 9.2999 19.2303 3.6538 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 2 6 0.01 0.00 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 3 6 -0.10 0.01 0.07 0.02 0.01 0.00 0.00 0.00 0.02 4 6 -0.10 -0.01 0.07 -0.02 0.01 0.00 0.00 0.00 0.02 5 1 -0.05 -0.09 -0.08 0.00 0.10 0.07 -0.01 -0.03 -0.03 6 1 -0.05 0.09 -0.08 0.00 0.10 -0.07 -0.01 0.03 -0.03 7 1 0.43 0.01 -0.14 -0.01 0.01 -0.02 -0.02 0.00 -0.03 8 1 0.43 -0.01 -0.14 0.01 0.01 0.02 -0.02 0.00 -0.03 9 6 0.00 0.09 -0.02 -0.04 -0.03 -0.02 -0.01 -0.01 -0.01 10 1 0.09 -0.17 0.06 0.42 0.16 -0.14 0.05 0.09 -0.05 11 1 0.25 -0.30 0.13 0.18 0.17 0.42 0.02 0.07 0.08 12 6 0.00 -0.09 -0.02 0.04 -0.03 0.02 -0.01 0.01 -0.01 13 1 0.25 0.30 0.13 -0.18 0.17 -0.42 0.02 -0.07 0.08 14 1 0.09 0.17 0.06 -0.42 0.16 0.14 0.05 -0.09 -0.05 15 6 0.01 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 -0.05 16 1 0.02 0.00 0.04 0.00 -0.15 0.00 0.12 0.00 0.65 17 1 0.02 0.00 0.00 0.00 -0.14 0.00 0.70 0.00 0.10 18 8 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 19 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 20 6 0.02 -0.07 -0.02 -0.01 0.01 -0.01 0.02 0.01 0.00 21 1 0.10 0.14 -0.10 0.01 -0.01 0.00 0.06 -0.01 0.01 22 6 0.02 0.07 -0.02 0.01 0.01 0.01 0.02 -0.01 0.00 23 1 0.10 -0.14 -0.10 -0.01 -0.01 0.00 0.06 0.01 0.01 46 47 48 A A A Frequencies -- 1293.3272 1293.8454 1296.3054 Red. masses -- 1.6076 1.1333 1.6157 Frc consts -- 1.5844 1.1178 1.5996 IR Inten -- 6.3950 22.8870 0.2543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.08 0.00 0.00 -0.01 0.01 0.03 0.07 2 6 0.00 -0.05 0.08 0.00 0.00 -0.01 -0.01 0.03 -0.07 3 6 0.02 0.02 -0.04 0.00 -0.01 0.03 0.01 0.00 0.07 4 6 -0.02 0.02 0.04 0.00 0.01 0.03 -0.01 0.00 -0.07 5 1 0.01 0.26 0.17 -0.01 -0.03 -0.03 -0.01 -0.15 -0.08 6 1 -0.01 0.26 -0.17 -0.01 0.03 -0.03 0.01 -0.15 0.08 7 1 -0.14 0.02 0.00 0.00 0.00 -0.08 0.04 0.01 -0.04 8 1 0.14 0.02 0.00 0.00 0.00 -0.08 -0.04 0.01 0.04 9 6 -0.03 0.03 -0.02 -0.04 -0.04 -0.02 0.04 -0.07 0.03 10 1 0.07 -0.14 0.04 0.34 0.28 -0.17 0.05 0.28 -0.11 11 1 0.12 -0.18 0.07 0.12 0.26 0.39 -0.13 0.34 0.04 12 6 0.03 0.03 0.02 -0.04 0.04 -0.02 -0.04 -0.07 -0.03 13 1 -0.12 -0.18 -0.07 0.12 -0.26 0.39 0.13 0.34 -0.04 14 1 -0.07 -0.14 -0.04 0.34 -0.28 -0.17 -0.05 0.28 0.11 15 6 0.00 -0.11 0.00 0.02 0.00 0.01 0.00 -0.09 0.00 16 1 0.00 0.52 0.00 -0.03 0.00 -0.16 0.00 0.38 0.00 17 1 0.00 0.47 0.00 -0.17 0.00 -0.03 0.00 0.34 0.00 18 8 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 19 8 0.04 0.02 0.01 0.00 0.00 0.00 0.02 0.02 0.00 20 6 0.06 -0.04 0.02 -0.01 -0.01 -0.01 0.06 -0.02 0.02 21 1 -0.07 0.15 -0.07 0.03 0.05 -0.03 -0.29 0.04 -0.01 22 6 -0.06 -0.04 -0.02 -0.01 0.01 -0.01 -0.06 -0.02 -0.02 23 1 0.07 0.15 0.07 0.03 -0.05 -0.03 0.29 0.04 0.01 49 50 51 A A A Frequencies -- 1312.0541 1332.4977 1746.0011 Red. masses -- 1.7601 1.7877 8.3659 Frc consts -- 1.7853 1.8702 15.0263 IR Inten -- 19.8583 16.7177 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.01 0.05 0.10 0.00 0.57 0.05 2 6 -0.01 0.00 -0.06 -0.01 0.05 -0.10 0.00 -0.57 0.05 3 6 0.03 -0.05 0.14 0.02 -0.06 0.08 0.00 0.04 0.00 4 6 0.03 0.05 0.14 -0.02 -0.06 -0.08 0.00 -0.04 0.00 5 1 0.00 -0.11 -0.13 -0.02 -0.26 -0.15 -0.03 0.15 -0.29 6 1 0.00 0.11 -0.13 0.02 -0.26 0.15 -0.03 -0.15 -0.29 7 1 -0.08 -0.02 -0.31 -0.08 -0.03 -0.11 -0.02 -0.01 -0.24 8 1 -0.08 0.02 -0.31 0.08 -0.03 0.11 -0.02 0.01 -0.24 9 6 0.03 -0.06 -0.01 -0.07 0.07 -0.02 0.00 0.01 0.00 10 1 -0.39 0.16 -0.03 0.27 -0.33 0.09 0.01 -0.01 0.00 11 1 -0.13 0.04 -0.18 0.18 -0.28 0.10 0.00 -0.01 0.00 12 6 0.03 0.06 -0.01 0.07 0.07 0.02 0.00 -0.01 0.00 13 1 -0.13 -0.04 -0.18 -0.18 -0.28 -0.10 0.00 0.01 0.00 14 1 -0.39 -0.16 -0.03 -0.27 -0.33 -0.09 0.01 0.01 0.00 15 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 17 1 -0.07 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.04 -0.01 0.04 0.02 0.00 0.00 0.01 0.00 21 1 0.27 0.12 -0.08 -0.18 -0.08 0.04 -0.01 -0.01 0.01 22 6 -0.03 0.04 -0.01 -0.04 0.02 0.00 0.00 -0.01 0.00 23 1 0.27 -0.12 -0.08 0.18 -0.08 -0.04 -0.01 0.01 0.01 52 53 54 A A A Frequencies -- 2660.4704 2666.5998 2688.6472 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5441 4.5298 4.6514 IR Inten -- 22.5466 0.1322 66.7620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 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 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 10 1 0.00 0.00 0.00 0.08 0.19 0.46 0.07 0.19 0.46 11 1 0.00 0.00 0.00 -0.40 -0.18 0.24 -0.39 -0.18 0.23 12 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 13 1 0.00 0.00 0.00 0.40 -0.18 -0.24 -0.39 0.18 0.23 14 1 0.00 0.00 0.00 -0.08 0.19 -0.46 0.07 -0.19 0.46 15 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.48 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 -0.13 0.00 0.86 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 -0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 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 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 55 56 57 A A A Frequencies -- 2695.6649 2702.3378 2705.2467 Red. masses -- 1.0673 1.0618 1.0491 Frc consts -- 4.5697 4.5686 4.5235 IR Inten -- 17.4329 70.4344 40.5770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 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 0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 8 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.01 0.01 0.03 0.00 0.00 -0.01 11 1 0.02 0.01 -0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 0.01 -0.04 0.02 0.02 0.02 -0.01 -0.01 14 1 0.00 -0.01 0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 16 1 0.00 0.00 0.00 0.36 0.00 -0.09 0.76 0.00 -0.18 17 1 0.00 0.00 0.00 -0.05 0.00 0.23 -0.10 0.00 0.43 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 0.03 0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 21 1 -0.03 -0.28 -0.64 0.02 0.25 0.57 -0.01 -0.12 -0.27 22 6 0.00 0.03 -0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 23 1 0.03 -0.28 0.64 0.02 -0.25 0.57 -0.01 0.12 -0.27 58 59 60 A A A Frequencies -- 2717.5081 2718.9627 2748.0640 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6447 4.6530 4.6805 IR Inten -- 97.8078 1.2392 27.2797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 4 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 5 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 6 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 7 1 0.01 0.70 0.03 0.01 0.69 0.03 0.00 0.04 0.00 8 1 -0.01 0.70 -0.03 0.01 -0.69 0.03 0.00 0.04 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 10 1 0.00 -0.01 -0.03 0.00 0.02 0.04 0.05 0.17 0.46 11 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 0.39 0.17 -0.27 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 13 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 -0.39 0.17 0.27 14 1 0.00 -0.01 0.03 0.00 -0.02 0.04 -0.05 0.17 -0.46 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 0.04 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.02 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 0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 2748.7103 2765.9666 2778.5840 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9337 IR Inten -- 55.9941 93.7734 73.7362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 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 -0.02 0.03 0.05 -0.42 0.56 0.05 -0.42 0.56 6 1 0.00 0.02 0.03 -0.05 -0.42 -0.56 0.05 0.42 0.56 7 1 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 8 1 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 9 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 11 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 12 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 14 1 0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 0.00 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 0.00 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 -0.01 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 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 -- 890.382281544.055931700.28661 X 0.99970 0.00000 0.02457 Y 0.00000 1.00000 -0.00001 Z -0.02457 0.00001 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05609 0.05094 Rotational constants (GHZ): 2.02693 1.16883 1.06143 Zero-point vibrational energy 485008.2 (Joules/Mol) 115.91975 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.00 265.87 322.47 343.59 456.88 (Kelvin) 507.13 540.89 657.88 759.24 847.72 894.38 992.64 1084.55 1132.38 1201.14 1285.56 1312.60 1330.39 1373.52 1389.40 1390.12 1422.22 1439.00 1488.75 1510.24 1527.88 1536.31 1556.07 1563.18 1595.35 1604.59 1605.06 1646.57 1647.72 1663.22 1703.48 1719.18 1746.77 1750.09 1772.81 1775.84 1821.48 1826.99 1848.08 1856.95 1860.81 1861.55 1865.09 1887.75 1917.16 2512.10 3827.82 3836.64 3868.36 3878.46 3888.06 3892.24 3909.88 3911.98 3953.85 3954.78 3979.60 3997.76 Zero-point correction= 0.184730 (Hartree/Particle) Thermal correction to Energy= 0.193000 Thermal correction to Enthalpy= 0.193944 Thermal correction to Gibbs Free Energy= 0.151859 Sum of electronic and zero-point Energies= 0.070673 Sum of electronic and thermal Energies= 0.078943 Sum of electronic and thermal Enthalpies= 0.079887 Sum of electronic and thermal Free Energies= 0.037802 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.109 34.990 88.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.332 29.028 18.371 Vibration 1 0.604 1.948 3.426 Vibration 2 0.631 1.861 2.279 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.141226D-69 -69.850085 -160.835764 Total V=0 0.131698D+16 15.119578 34.814115 Vib (Bot) 0.350033D-83 -83.455892 -192.164292 Vib (Bot) 1 0.202184D+01 0.305746 0.704007 Vib (Bot) 2 0.108511D+01 0.035474 0.081683 Vib (Bot) 3 0.881006D+00 -0.055021 -0.126691 Vib (Bot) 4 0.821523D+00 -0.085380 -0.196596 Vib (Bot) 5 0.592850D+00 -0.227055 -0.522814 Vib (Bot) 6 0.522604D+00 -0.281827 -0.648932 Vib (Bot) 7 0.482301D+00 -0.316681 -0.729186 Vib (Bot) 8 0.372824D+00 -0.428496 -0.986648 Vib (Bot) 9 0.303717D+00 -0.517531 -1.191659 Vib (Bot) 10 0.256242D+00 -0.591349 -1.361632 Vib (V=0) 0.326416D+02 1.513772 3.485588 Vib (V=0) 1 0.258275D+01 0.412082 0.948853 Vib (V=0) 2 0.169477D+01 0.229110 0.527545 Vib (V=0) 3 0.151300D+01 0.179839 0.414095 Vib (V=0) 4 0.146172D+01 0.164863 0.379612 Vib (V=0) 5 0.127555D+01 0.105696 0.243374 Vib (V=0) 6 0.122327D+01 0.087521 0.201525 Vib (V=0) 7 0.119470D+01 0.077261 0.177899 Vib (V=0) 8 0.112370D+01 0.050649 0.116624 Vib (V=0) 9 0.108502D+01 0.035436 0.081595 Vib (V=0) 10 0.106184D+01 0.026058 0.060000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547302D+06 5.738227 13.212757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009564 0.000005361 -0.000012282 2 6 0.000009401 -0.000005311 -0.000012066 3 6 0.000024392 -0.000012283 -0.000003699 4 6 0.000024348 0.000012563 -0.000003966 5 1 -0.000001143 0.000000215 -0.000002407 6 1 -0.000001092 -0.000000234 -0.000002509 7 1 0.000005000 -0.000003028 -0.000000501 8 1 0.000005233 0.000003015 -0.000000563 9 6 0.000003851 0.000003801 -0.000002076 10 1 -0.000001838 0.000001513 -0.000001138 11 1 0.000000394 0.000001441 -0.000000169 12 6 0.000003817 -0.000003651 -0.000001784 13 1 0.000000405 -0.000001534 -0.000000282 14 1 -0.000001716 -0.000001476 -0.000001325 15 6 -0.000030277 -0.000000561 0.000001037 16 1 -0.000020974 -0.000000123 0.000008340 17 1 0.000003098 0.000000175 -0.000019114 18 8 -0.000012706 0.000007504 -0.000009715 19 8 -0.000012919 -0.000006627 -0.000008916 20 6 -0.000007906 0.000005622 0.000025383 21 1 0.000004439 -0.000001349 0.000011594 22 6 -0.000008034 -0.000006037 0.000024558 23 1 0.000004664 0.000001004 0.000011599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030277 RMS 0.000009623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045939 RMS 0.000008913 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 --- 0.00222 0.00424 0.00585 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02281 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04087 0.04771 0.04966 0.05626 Eigenvalues --- 0.05806 0.06162 0.06203 0.06533 0.07037 Eigenvalues --- 0.07175 0.07188 0.07641 0.07917 0.08492 Eigenvalues --- 0.09000 0.09541 0.09740 0.09754 0.10038 Eigenvalues --- 0.14219 0.16118 0.18071 0.22172 0.23157 Eigenvalues --- 0.23588 0.24647 0.25107 0.25212 0.25389 Eigenvalues --- 0.25393 0.25537 0.25607 0.25891 0.26696 Eigenvalues --- 0.27422 0.28014 0.29399 0.30036 0.30074 Eigenvalues --- 0.30578 0.31557 0.33291 0.33943 0.34227 Eigenvalues --- 0.42121 0.46267 0.64206 Angle between quadratic step and forces= 74.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024025 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53483 -0.00001 0.00000 -0.00001 -0.00001 2.53482 R2 2.86178 -0.00001 0.00000 -0.00002 -0.00002 2.86175 R3 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R4 2.86178 -0.00001 0.00000 -0.00002 -0.00002 2.86175 R5 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R6 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R7 2.93751 0.00000 0.00000 0.00001 0.00001 2.93752 R8 2.93541 -0.00005 0.00000 -0.00011 -0.00011 2.93529 R9 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R10 2.93751 0.00000 0.00000 0.00001 0.00001 2.93752 R11 2.93541 -0.00005 0.00000 -0.00012 -0.00012 2.93529 R12 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R13 2.08712 0.00000 0.00000 0.00000 0.00000 2.08711 R14 2.92256 -0.00001 0.00000 -0.00001 -0.00001 2.92255 R15 2.08712 0.00000 0.00000 0.00000 0.00000 2.08711 R16 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R17 2.07534 -0.00002 0.00000 -0.00008 -0.00008 2.07526 R18 2.07692 -0.00002 0.00000 -0.00007 -0.00007 2.07685 R19 2.72114 -0.00002 0.00000 -0.00003 -0.00003 2.72112 R20 2.72114 -0.00002 0.00000 -0.00002 -0.00002 2.72112 R21 2.72897 -0.00004 0.00000 -0.00004 -0.00004 2.72893 R22 2.72896 -0.00004 0.00000 -0.00004 -0.00004 2.72893 R23 2.09018 -0.00001 0.00000 -0.00003 -0.00003 2.09015 R24 2.94555 -0.00001 0.00000 0.00000 0.00000 2.94554 R25 2.09018 -0.00001 0.00000 -0.00003 -0.00003 2.09015 A1 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A2 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A3 2.07707 0.00000 0.00000 -0.00001 -0.00001 2.07706 A4 2.00108 0.00000 0.00000 0.00000 0.00000 2.00108 A5 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A6 2.07707 0.00000 0.00000 -0.00001 -0.00001 2.07706 A7 1.95861 0.00000 0.00000 -0.00001 -0.00001 1.95860 A8 1.87229 0.00001 0.00000 0.00001 0.00001 1.87230 A9 1.90138 -0.00001 0.00000 -0.00001 -0.00001 1.90137 A10 1.94966 0.00000 0.00000 0.00003 0.00003 1.94969 A11 1.92726 0.00000 0.00000 -0.00002 -0.00002 1.92724 A12 1.85041 0.00000 0.00000 0.00000 0.00000 1.85041 A13 1.95861 0.00000 0.00000 -0.00001 -0.00001 1.95860 A14 1.87229 0.00001 0.00000 0.00001 0.00001 1.87230 A15 1.90138 -0.00001 0.00000 -0.00001 -0.00001 1.90137 A16 1.94966 0.00000 0.00000 0.00003 0.00003 1.94969 A17 1.92726 0.00000 0.00000 -0.00002 -0.00002 1.92724 A18 1.85041 0.00000 0.00000 0.00000 0.00000 1.85041 A19 1.92601 0.00000 0.00000 0.00002 0.00002 1.92603 A20 1.90655 0.00000 0.00000 0.00000 0.00000 1.90655 A21 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A22 1.85323 0.00000 0.00000 0.00000 0.00000 1.85323 A23 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93433 A24 1.92456 0.00000 0.00000 -0.00001 -0.00001 1.92455 A25 1.91812 0.00000 0.00000 0.00000 0.00000 1.91811 A26 1.90655 0.00000 0.00000 0.00001 0.00001 1.90655 A27 1.92601 0.00000 0.00000 0.00002 0.00002 1.92603 A28 1.92456 0.00000 0.00000 -0.00001 -0.00001 1.92455 A29 1.93434 0.00000 0.00000 -0.00001 -0.00001 1.93433 A30 1.85323 0.00000 0.00000 0.00000 0.00000 1.85323 A31 2.02510 0.00000 0.00000 -0.00006 -0.00006 2.02505 A32 1.87265 -0.00001 0.00000 0.00000 0.00000 1.87265 A33 1.87265 -0.00001 0.00000 0.00000 0.00000 1.87265 A34 1.91530 0.00000 0.00000 0.00006 0.00006 1.91536 A35 1.91531 0.00000 0.00000 0.00006 0.00006 1.91536 A36 1.85485 0.00002 0.00000 -0.00007 -0.00007 1.85478 A37 1.90026 -0.00002 0.00000 -0.00012 -0.00012 1.90015 A38 1.90026 -0.00002 0.00000 -0.00012 -0.00012 1.90015 A39 1.94918 -0.00001 0.00000 -0.00002 -0.00002 1.94916 A40 1.95552 0.00000 0.00000 0.00003 0.00003 1.95555 A41 1.91421 0.00000 0.00000 0.00001 0.00001 1.91422 A42 1.81343 0.00000 0.00000 -0.00006 -0.00006 1.81336 A43 1.83186 0.00001 0.00000 -0.00003 -0.00003 1.83183 A44 1.99407 0.00000 0.00000 0.00006 0.00006 1.99413 A45 1.94919 -0.00001 0.00000 -0.00003 -0.00003 1.94916 A46 1.91421 0.00000 0.00000 0.00001 0.00001 1.91422 A47 1.95552 0.00000 0.00000 0.00004 0.00004 1.95555 A48 1.83185 0.00001 0.00000 -0.00002 -0.00002 1.83183 A49 1.81342 0.00000 0.00000 -0.00006 -0.00006 1.81336 A50 1.99407 0.00000 0.00000 0.00005 0.00005 1.99413 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14142 0.00000 0.00000 -0.00004 -0.00004 -3.14146 D3 3.14142 0.00000 0.00000 0.00004 0.00004 3.14146 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12911 0.00000 0.00000 -0.00004 -0.00004 3.12907 D6 -1.00636 0.00000 0.00000 0.00000 0.00000 -1.00636 D7 0.98939 0.00000 0.00000 0.00000 0.00000 0.98939 D8 -0.01232 0.00000 0.00000 -0.00008 -0.00008 -0.01240 D9 2.13539 0.00000 0.00000 -0.00004 -0.00004 2.13535 D10 -2.15204 0.00000 0.00000 -0.00004 -0.00004 -2.15208 D11 -3.12911 0.00000 0.00000 0.00004 0.00004 -3.12907 D12 1.00636 0.00000 0.00000 0.00000 0.00000 1.00636 D13 -0.98940 0.00000 0.00000 0.00000 0.00000 -0.98939 D14 0.01232 0.00000 0.00000 0.00008 0.00008 0.01240 D15 -2.13539 0.00000 0.00000 0.00004 0.00004 -2.13535 D16 2.15204 0.00000 0.00000 0.00004 0.00004 2.15208 D17 -0.95557 0.00000 0.00000 0.00001 0.00001 -0.95556 D18 1.15803 0.00000 0.00000 0.00000 0.00000 1.15803 D19 -3.09400 0.00000 0.00000 0.00001 0.00001 -3.09398 D20 -3.10879 0.00000 0.00000 -0.00001 -0.00001 -3.10880 D21 -0.99519 0.00000 0.00000 -0.00002 -0.00002 -0.99521 D22 1.03597 0.00000 0.00000 0.00000 0.00000 1.03596 D23 1.07412 0.00000 0.00000 0.00000 0.00000 1.07412 D24 -3.09546 0.00000 0.00000 -0.00001 -0.00001 -3.09548 D25 -1.06430 0.00000 0.00000 0.00000 0.00000 -1.06430 D26 -1.08481 0.00000 0.00000 0.00005 0.00005 -1.08476 D27 0.93840 0.00000 0.00000 0.00001 0.00001 0.93841 D28 -3.11109 0.00001 0.00000 0.00012 0.00012 -3.11097 D29 1.07366 0.00000 0.00000 0.00002 0.00002 1.07368 D30 3.09686 0.00000 0.00000 -0.00002 -0.00002 3.09684 D31 -0.95262 0.00000 0.00000 0.00009 0.00009 -0.95253 D32 -3.09476 0.00000 0.00000 0.00004 0.00004 -3.09471 D33 -1.07155 0.00000 0.00000 0.00001 0.00001 -1.07155 D34 1.16215 0.00000 0.00000 0.00011 0.00011 1.16226 D35 3.09398 0.00000 0.00000 0.00000 0.00000 3.09398 D36 -1.15804 0.00000 0.00000 0.00002 0.00002 -1.15803 D37 0.95556 0.00000 0.00000 0.00001 0.00001 0.95556 D38 -1.03598 0.00000 0.00000 0.00002 0.00002 -1.03596 D39 0.99518 0.00000 0.00000 0.00004 0.00004 0.99521 D40 3.10878 0.00000 0.00000 0.00002 0.00002 3.10880 D41 1.06429 0.00000 0.00000 0.00001 0.00001 1.06430 D42 3.09545 0.00000 0.00000 0.00003 0.00003 3.09548 D43 -1.07413 0.00000 0.00000 0.00001 0.00001 -1.07412 D44 1.08479 0.00000 0.00000 -0.00003 -0.00003 1.08476 D45 3.11107 -0.00001 0.00000 -0.00010 -0.00010 3.11097 D46 -0.93841 0.00000 0.00000 0.00001 0.00001 -0.93841 D47 -1.07368 0.00000 0.00000 0.00000 0.00000 -1.07368 D48 0.95260 0.00000 0.00000 -0.00007 -0.00007 0.95253 D49 -3.09688 0.00000 0.00000 0.00003 0.00003 -3.09684 D50 3.09474 0.00000 0.00000 -0.00003 -0.00003 3.09471 D51 -1.16217 0.00000 0.00000 -0.00009 -0.00009 -1.16226 D52 1.07154 0.00000 0.00000 0.00001 0.00001 1.07155 D53 0.00001 0.00000 0.00000 -0.00001 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IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 20:07:51 2017.