Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6748. 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 22-Jan-2018 ****************************************** %chk=H:\Year 3\Computational Lab\Exercise 2\Final exo product B3LYP optimisation .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.267 -0.00179 0.39214 C 0.40765 0.77964 -0.82141 C 0.4068 -0.77782 -0.82355 H 2.07563 -0.00322 1.47509 H 0.46089 1.23323 -1.82961 H 0.45949 -1.22869 -1.83301 H 3.32698 -0.00194 0.09778 O 1.65535 -1.1585 -0.20652 O 1.65658 1.15726 -0.20325 C -0.81488 1.30284 -0.01775 H -0.83967 2.40966 -0.02771 C -2.0339 0.67302 -0.66653 H -2.80801 1.31127 -1.06129 C -2.03462 -0.66903 -0.66834 H -2.80941 -1.30539 -1.06481 C -0.81627 -1.3019 -0.02127 H -0.84222 -2.40865 -0.03423 C -0.73831 -0.77361 1.43458 H 0.17304 -1.16949 1.91756 H -1.59395 -1.16112 2.01392 C -0.7375 0.77054 1.43667 H 0.17425 1.16416 1.92073 H -1.59275 1.15737 2.01705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 estimate D2E/DX2 ! ! R2 R(1,7) 1.1001 estimate D2E/DX2 ! ! R3 R(1,8) 1.4389 estimate D2E/DX2 ! ! R4 R(1,9) 1.4389 estimate D2E/DX2 ! ! R5 R(2,3) 1.5575 estimate D2E/DX2 ! ! R6 R(2,5) 1.1068 estimate D2E/DX2 ! ! R7 R(2,9) 1.4438 estimate D2E/DX2 ! ! R8 R(2,10) 1.5538 estimate D2E/DX2 ! ! R9 R(3,6) 1.1068 estimate D2E/DX2 ! ! R10 R(3,8) 1.4438 estimate D2E/DX2 ! ! R11 R(3,16) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.1071 estimate D2E/DX2 ! ! R13 R(10,12) 1.5178 estimate D2E/DX2 ! ! R14 R(10,21) 1.5507 estimate D2E/DX2 ! ! R15 R(12,13) 1.0782 estimate D2E/DX2 ! ! R16 R(12,14) 1.342 estimate D2E/DX2 ! ! R17 R(14,15) 1.0782 estimate D2E/DX2 ! ! R18 R(14,16) 1.5178 estimate D2E/DX2 ! ! R19 R(16,17) 1.1071 estimate D2E/DX2 ! ! R20 R(16,18) 1.5507 estimate D2E/DX2 ! ! R21 R(18,19) 1.1048 estimate D2E/DX2 ! ! R22 R(18,20) 1.1036 estimate D2E/DX2 ! ! R23 R(18,21) 1.5441 estimate D2E/DX2 ! ! R24 R(21,22) 1.1048 estimate D2E/DX2 ! ! R25 R(21,23) 1.1036 estimate D2E/DX2 ! ! A1 A(4,1,7) 115.5411 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.5535 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.5533 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.3461 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.3465 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.1604 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.1156 estimate D2E/DX2 ! ! A8 A(3,2,9) 105.2246 estimate D2E/DX2 ! ! A9 A(3,2,10) 109.6949 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.9577 estimate D2E/DX2 ! ! A11 A(5,2,10) 111.7777 estimate D2E/DX2 ! ! A12 A(9,2,10) 111.7836 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.1157 estimate D2E/DX2 ! ! A14 A(2,3,8) 105.2245 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.6948 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.9573 estimate D2E/DX2 ! ! A17 A(6,3,16) 111.7776 estimate D2E/DX2 ! ! A18 A(8,3,16) 111.7843 estimate D2E/DX2 ! ! A19 A(1,8,3) 109.4782 estimate D2E/DX2 ! ! A20 A(1,9,2) 109.4783 estimate D2E/DX2 ! ! A21 A(2,10,11) 110.4621 estimate D2E/DX2 ! ! A22 A(2,10,12) 105.7308 estimate D2E/DX2 ! ! A23 A(2,10,21) 109.2849 estimate D2E/DX2 ! ! A24 A(11,10,12) 113.1429 estimate D2E/DX2 ! ! A25 A(11,10,21) 110.6542 estimate D2E/DX2 ! ! A26 A(12,10,21) 107.3706 estimate D2E/DX2 ! ! A27 A(10,12,13) 119.1775 estimate D2E/DX2 ! ! A28 A(10,12,14) 114.5808 estimate D2E/DX2 ! ! A29 A(13,12,14) 126.2352 estimate D2E/DX2 ! ! A30 A(12,14,15) 126.2354 estimate D2E/DX2 ! ! A31 A(12,14,16) 114.5806 estimate D2E/DX2 ! ! A32 A(15,14,16) 119.1776 estimate D2E/DX2 ! ! A33 A(3,16,14) 105.7298 estimate D2E/DX2 ! ! A34 A(3,16,17) 110.4621 estimate D2E/DX2 ! ! A35 A(3,16,18) 109.2858 estimate D2E/DX2 ! ! A36 A(14,16,17) 113.143 estimate D2E/DX2 ! ! A37 A(14,16,18) 107.3707 estimate D2E/DX2 ! ! A38 A(17,16,18) 110.6541 estimate D2E/DX2 ! ! A39 A(16,18,19) 109.2586 estimate D2E/DX2 ! ! A40 A(16,18,20) 109.5268 estimate D2E/DX2 ! ! A41 A(16,18,21) 109.9974 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.5138 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.9351 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.5377 estimate D2E/DX2 ! ! A45 A(10,21,18) 109.997 estimate D2E/DX2 ! ! A46 A(10,21,22) 109.2585 estimate D2E/DX2 ! ! A47 A(10,21,23) 109.5269 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.9352 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.5378 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.514 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 100.3172 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -133.5058 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -18.4589 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -100.3199 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 133.503 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 18.4564 estimate D2E/DX2 ! ! D7 D(5,2,3,6) -0.0032 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.3068 estimate D2E/DX2 ! ! D9 D(5,2,3,16) -126.3004 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.3136 estimate D2E/DX2 ! ! D11 D(9,2,3,8) -0.0036 estimate D2E/DX2 ! ! D12 D(9,2,3,16) 120.3892 estimate D2E/DX2 ! ! D13 D(10,2,3,6) 126.2942 estimate D2E/DX2 ! ! D14 D(10,2,3,8) -120.3958 estimate D2E/DX2 ! ! D15 D(10,2,3,16) -0.0029 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -11.2302 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -131.4929 estimate D2E/DX2 ! ! D18 D(10,2,9,1) 107.7752 estimate D2E/DX2 ! ! D19 D(3,2,10,11) -178.6998 estimate D2E/DX2 ! ! D20 D(3,2,10,12) -55.9537 estimate D2E/DX2 ! ! D21 D(3,2,10,21) 59.3339 estimate D2E/DX2 ! ! D22 D(5,2,10,11) -51.0866 estimate D2E/DX2 ! ! D23 D(5,2,10,12) 71.6595 estimate D2E/DX2 ! ! D24 D(5,2,10,21) -173.0529 estimate D2E/DX2 ! ! D25 D(9,2,10,11) 64.9779 estimate D2E/DX2 ! ! D26 D(9,2,10,12) -172.2761 estimate D2E/DX2 ! ! D27 D(9,2,10,21) -56.9885 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 11.2363 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 131.4989 estimate D2E/DX2 ! ! D30 D(16,3,8,1) -107.7693 estimate D2E/DX2 ! ! D31 D(2,3,16,14) 55.958 estimate D2E/DX2 ! ! D32 D(2,3,16,17) 178.7036 estimate D2E/DX2 ! ! D33 D(2,3,16,18) -59.3296 estimate D2E/DX2 ! ! D34 D(6,3,16,14) -71.6551 estimate D2E/DX2 ! ! D35 D(6,3,16,17) 51.0905 estimate D2E/DX2 ! ! D36 D(6,3,16,18) 173.0573 estimate D2E/DX2 ! ! D37 D(8,3,16,14) 172.2806 estimate D2E/DX2 ! ! D38 D(8,3,16,17) -64.9738 estimate D2E/DX2 ! ! D39 D(8,3,16,18) 56.993 estimate D2E/DX2 ! ! D40 D(2,10,12,13) -121.7877 estimate D2E/DX2 ! ! D41 D(2,10,12,14) 59.0791 estimate D2E/DX2 ! ! D42 D(11,10,12,13) -0.7658 estimate D2E/DX2 ! ! D43 D(11,10,12,14) -179.899 estimate D2E/DX2 ! ! D44 D(21,10,12,13) 121.6209 estimate D2E/DX2 ! ! D45 D(21,10,12,14) -57.5123 estimate D2E/DX2 ! ! D46 D(2,10,21,18) -59.5162 estimate D2E/DX2 ! ! D47 D(2,10,21,22) 62.4839 estimate D2E/DX2 ! ! D48 D(2,10,21,23) 178.8037 estimate D2E/DX2 ! ! D49 D(11,10,21,18) 178.6331 estimate D2E/DX2 ! ! D50 D(11,10,21,22) -59.3668 estimate D2E/DX2 ! ! D51 D(11,10,21,23) 56.953 estimate D2E/DX2 ! ! D52 D(12,10,21,18) 54.7148 estimate D2E/DX2 ! ! D53 D(12,10,21,22) 176.7149 estimate D2E/DX2 ! ! D54 D(12,10,21,23) -66.9653 estimate D2E/DX2 ! ! D55 D(10,12,14,15) 179.0615 estimate D2E/DX2 ! ! D56 D(10,12,14,16) -0.0006 estimate D2E/DX2 ! ! D57 D(13,12,14,15) -0.0002 estimate D2E/DX2 ! ! D58 D(13,12,14,16) -179.0623 estimate D2E/DX2 ! ! D59 D(12,14,16,3) -59.0792 estimate D2E/DX2 ! ! D60 D(12,14,16,17) 179.8995 estimate D2E/DX2 ! ! D61 D(12,14,16,18) 57.5127 estimate D2E/DX2 ! ! D62 D(15,14,16,3) 121.7872 estimate D2E/DX2 ! ! D63 D(15,14,16,17) 0.7659 estimate D2E/DX2 ! ! D64 D(15,14,16,18) -121.6209 estimate D2E/DX2 ! ! D65 D(3,16,18,19) -62.4836 estimate D2E/DX2 ! ! D66 D(3,16,18,20) -178.8032 estimate D2E/DX2 ! ! D67 D(3,16,18,21) 59.5167 estimate D2E/DX2 ! ! D68 D(14,16,18,19) -176.7138 estimate D2E/DX2 ! ! D69 D(14,16,18,20) 66.9666 estimate D2E/DX2 ! ! D70 D(14,16,18,21) -54.7136 estimate D2E/DX2 ! ! D71 D(17,16,18,19) 59.3676 estimate D2E/DX2 ! ! D72 D(17,16,18,20) -56.952 estimate D2E/DX2 ! ! D73 D(17,16,18,21) -178.6321 estimate D2E/DX2 ! ! D74 D(16,18,21,10) -0.001 estimate D2E/DX2 ! ! D75 D(16,18,21,22) -120.9999 estimate D2E/DX2 ! ! D76 D(16,18,21,23) 121.0748 estimate D2E/DX2 ! ! D77 D(19,18,21,10) 120.9982 estimate D2E/DX2 ! ! D78 D(19,18,21,22) -0.0007 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -117.926 estimate D2E/DX2 ! ! D80 D(20,18,21,10) -121.0767 estimate D2E/DX2 ! ! D81 D(20,18,21,22) 117.9244 estimate D2E/DX2 ! ! D82 D(20,18,21,23) -0.0009 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266996 -0.001793 0.392137 2 6 0 0.407647 0.779644 -0.821405 3 6 0 0.406797 -0.777824 -0.823551 4 1 0 2.075630 -0.003220 1.475086 5 1 0 0.460894 1.233229 -1.829612 6 1 0 0.459494 -1.228689 -1.833007 7 1 0 3.326978 -0.001944 0.097781 8 8 0 1.655350 -1.158498 -0.206517 9 8 0 1.656577 1.157256 -0.203246 10 6 0 -0.814883 1.302842 -0.017746 11 1 0 -0.839665 2.409657 -0.027710 12 6 0 -2.033900 0.673015 -0.666526 13 1 0 -2.808014 1.311273 -1.061287 14 6 0 -2.034617 -0.669025 -0.668336 15 1 0 -2.809411 -1.305390 -1.064813 16 6 0 -0.816265 -1.301897 -0.021271 17 1 0 -0.842219 -2.408653 -0.034225 18 6 0 -0.738305 -0.773607 1.434575 19 1 0 0.173035 -1.169486 1.917560 20 1 0 -1.593954 -1.161117 2.013921 21 6 0 -0.737500 0.770537 1.436667 22 1 0 0.174245 1.164157 1.920732 23 1 0 -1.592754 1.157368 2.017048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353828 0.000000 3 C 2.353819 1.557470 0.000000 4 H 1.099728 2.944302 2.944274 0.000000 5 H 3.118245 1.106822 2.249315 3.880362 0.000000 6 H 3.118269 2.249317 1.106823 3.880354 2.461921 7 H 1.100094 3.158841 3.158845 1.860871 3.668097 8 O 1.438911 2.385633 1.443790 2.083049 3.127542 9 O 1.438919 1.443793 2.385637 2.083053 2.020024 10 C 3.371655 1.553764 2.543815 3.505626 2.217050 11 H 3.955086 2.200609 3.513839 4.071771 2.514416 12 C 4.480384 2.448777 2.843693 4.683165 2.809022 13 H 5.439881 3.268126 3.841335 5.657832 3.358895 14 C 4.480366 2.843717 2.448761 4.683128 3.345849 15 H 5.439851 3.841364 3.268108 5.657770 4.210035 16 C 3.371598 2.543814 1.553765 3.505525 3.365724 17 H 3.954994 3.513838 2.200609 4.071605 4.264367 18 C 3.273256 2.969047 2.531879 2.917768 4.015020 19 H 2.841671 3.369878 2.778801 2.275044 4.460628 20 H 4.345245 3.976435 3.493017 3.885475 4.972730 21 C 3.273306 2.531864 2.969078 2.917855 3.509816 22 H 2.841769 2.778784 3.369935 2.275222 3.761917 23 H 4.345303 3.493007 3.976453 3.885580 4.361195 6 7 8 9 10 6 H 0.000000 7 H 3.668148 0.000000 8 O 2.020017 2.055372 0.000000 9 O 3.127597 2.055384 2.315757 0.000000 10 C 3.365688 4.344056 3.492260 2.482684 0.000000 11 H 4.264326 4.815857 4.357614 2.798311 1.107137 12 C 3.345769 5.456991 4.144468 3.750832 1.517762 13 H 4.209937 6.380134 5.172235 4.548904 2.249804 14 C 2.808963 5.456980 3.750829 4.144457 2.408169 15 H 3.358831 6.380115 4.548883 5.172231 3.446355 16 C 2.217049 4.344020 2.482692 3.492205 2.604742 17 H 2.514436 4.815795 2.798289 4.357552 3.711632 18 C 3.509831 4.348449 2.927611 3.485133 2.535102 19 H 3.761956 3.823886 2.590189 3.480294 3.291473 20 H 4.361200 5.406556 3.935521 4.566906 3.287205 21 C 4.015030 4.348485 3.485249 2.927537 1.550695 22 H 4.460677 3.823960 3.480458 2.590104 2.180666 23 H 4.972717 5.406603 4.567018 3.935462 2.183262 11 12 13 14 15 11 H 0.000000 12 C 2.202319 0.000000 13 H 2.479743 1.078175 0.000000 14 C 3.364015 1.342041 2.161974 0.000000 15 H 4.330942 2.161975 2.616666 1.078174 0.000000 16 C 3.711633 2.408167 3.446354 1.517762 2.249805 17 H 4.818315 3.364013 4.330942 2.202320 2.479747 18 C 3.504529 2.861102 3.854834 2.472569 3.289257 19 H 4.197607 3.865601 4.890230 3.436720 4.219953 20 H 4.181822 3.277558 4.128384 2.762398 3.313118 21 C 2.200353 2.472566 3.289255 2.861099 3.854827 22 H 2.525017 3.436718 4.219947 3.865605 4.890229 23 H 2.513246 2.762386 3.313109 3.277536 4.128353 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 1.550695 2.200352 0.000000 19 H 2.180668 2.525023 1.104778 0.000000 20 H 2.183260 2.513236 1.103604 1.769634 0.000000 21 C 2.535107 3.504531 1.544146 2.196365 2.190439 22 H 3.291490 4.197622 2.196366 2.333645 2.922689 23 H 3.287197 4.181809 2.190439 2.922697 2.318487 21 22 23 21 C 0.000000 22 H 1.104778 0.000000 23 H 1.103603 1.769635 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 -2.295213 -0.000017 0.336466 2 6 0 -0.417647 -0.778700 -0.850507 3 6 0 -0.417659 0.778770 -0.850439 4 1 0 -2.119908 -0.000024 1.422132 5 1 0 -0.455696 -1.230881 -1.860032 6 1 0 -0.455659 1.231040 -1.859926 7 1 0 -3.350719 -0.000034 0.026443 8 8 0 -1.675432 1.157876 -0.251428 9 8 0 -1.675378 -1.157881 -0.251448 10 6 0 0.793147 -1.302363 -0.029569 11 1 0 0.818709 -2.409149 -0.040729 12 6 0 2.021277 -0.670941 -0.659332 13 1 0 2.801519 -1.308209 -1.043486 14 6 0 2.021250 0.671101 -0.659235 15 1 0 2.801466 1.308457 -1.043293 16 6 0 0.793085 1.302378 -0.029392 17 1 0 0.818593 2.409166 -0.040396 18 6 0 0.693876 0.771976 1.424392 19 1 0 -0.224745 1.166664 1.894385 20 1 0 1.540628 1.159136 2.016894 21 6 0 0.693926 -0.772169 1.424289 22 1 0 -0.224662 -1.166981 1.894240 23 1 0 1.540713 -1.159352 2.016727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947563 1.1846838 1.0819975 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.337324612310 -0.000032623346 0.635829015685 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.337324612310 -0.000032623346 0.635829015685 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.337324612310 -0.000032623346 0.635829015685 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.337324612310 -0.000032623346 0.635829015685 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.789238329584 -1.471529408018 -1.607224621694 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.789238329584 -1.471529408018 -1.607224621694 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.789238329584 -1.471529408018 -1.607224621694 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.789238329584 -1.471529408018 -1.607224621694 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.789261904124 1.471661802035 -1.607096478210 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.789261904124 1.471661802035 -1.607096478210 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.789261904124 1.471661802035 -1.607096478210 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.789261904124 1.471661802035 -1.607096478210 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.006045623318 -0.000045088266 2.687439479143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.006045623318 -0.000045088266 2.687439479143 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.861140194384 -2.326027148764 -3.514950488919 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.861140194384 -2.326027148764 -3.514950488919 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.861070832239 2.326328803908 -3.514751602410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.861070832239 2.326328803908 -3.514751602410 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.331942137186 -0.000064489997 0.049970883271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.331942137186 -0.000064489997 0.049970883271 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.166108227334 2.188067985883 -0.475129475051 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.166108227334 2.188067985883 -0.475129475051 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.166108227334 2.188067985883 -0.475129475051 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.166108227334 2.188067985883 -0.475129475051 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.166005808408 -2.188077843700 -0.475167485040 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.166005808408 -2.188077843700 -0.475167485040 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.166005808408 -2.188077843700 -0.475167485040 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.166005808408 -2.188077843700 -0.475167485040 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.498829986738 -2.461110213847 -0.055877080214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.498829986738 -2.461110213847 -0.055877080214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.498829986738 -2.461110213847 -0.055877080214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.498829986738 -2.461110213847 -0.055877080214 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.547135707981 -4.552632340779 -0.076966379125 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.547135707981 -4.552632340779 -0.076966379125 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.819659670377 -1.267894065326 -1.245956805619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 3.819659670377 -1.267894065326 -1.245956805619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 3.819659670377 -1.267894065326 -1.245956805619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.819659670377 -1.267894065326 -1.245956805619 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.294103283601 -2.472155897198 -1.971902183549 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.294103283601 -2.472155897198 -1.971902183549 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.819609107980 1.268196655354 -1.245772812695 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.819609107980 1.268196655354 -1.245772812695 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.819609107980 1.268196655354 -1.245772812695 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.819609107980 1.268196655354 -1.245772812695 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 5.294002757773 2.472625734485 -1.971537657440 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 5.294002757773 2.472625734485 -1.971537657440 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 1.498714026718 2.461138331276 -0.055542927756 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 1.498714026718 2.461138331276 -0.055542927756 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 1.498714026718 2.461138331276 -0.055542927756 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 1.498714026718 2.461138331276 -0.055542927756 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.546916401292 4.552663560790 -0.076337683998 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.546916401292 4.552663560790 -0.076337683998 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.311234773615 1.458823747468 2.691709942141 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 1.311234773615 1.458823747468 2.691709942141 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 1.311234773615 1.458823747468 2.691709942141 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.311234773615 1.458823747468 2.691709942141 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.424706123703 2.204675750577 3.579867960867 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.424706123703 2.204675750577 3.579867960867 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 2.911364555283 2.190448737133 3.811377685797 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 2.911364555283 2.190448737133 3.811377685797 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.311330432356 -1.459188588785 2.691516606314 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.311330432356 -1.459188588785 2.691516606314 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.311330432356 -1.459188588785 2.691516606314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.311330432356 -1.459188588785 2.691516606314 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.424549404081 -2.205275066757 3.579595591503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.424549404081 -2.205275066757 3.579595591503 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.911524984328 -2.190857513465 3.811061047868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.911524984328 -2.190857513465 3.811061047868 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.0978316302 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580150158 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06629 -0.97999 -0.86154 -0.74912 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63804 -0.61417 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52508 -0.50795 -0.49501 -0.47922 Alpha occ. eigenvalues -- -0.44836 -0.43070 -0.42883 -0.40658 -0.40354 Alpha occ. eigenvalues -- -0.39712 -0.38516 -0.37262 -0.35263 -0.32930 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26085 -0.25980 Alpha occ. eigenvalues -- -0.23698 Alpha virt. eigenvalues -- 0.01185 0.07737 0.09612 0.10960 0.12284 Alpha virt. eigenvalues -- 0.13058 0.13835 0.14128 0.15485 0.17105 Alpha virt. eigenvalues -- 0.17106 0.17181 0.19815 0.20077 0.20999 Alpha virt. eigenvalues -- 0.21292 0.22462 0.22575 0.24150 0.24383 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31418 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42255 0.48621 0.49991 0.51481 0.53133 Alpha virt. eigenvalues -- 0.54798 0.55662 0.56263 0.59280 0.59885 Alpha virt. eigenvalues -- 0.60437 0.62274 0.63955 0.64066 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71030 0.71290 0.76808 Alpha virt. eigenvalues -- 0.79115 0.80527 0.80969 0.82896 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84421 0.85282 0.85982 0.86566 Alpha virt. eigenvalues -- 0.87997 0.89800 0.91339 0.91366 0.93348 Alpha virt. eigenvalues -- 0.93737 0.94215 0.96160 1.03097 1.03658 Alpha virt. eigenvalues -- 1.07407 1.10333 1.11328 1.16166 1.17375 Alpha virt. eigenvalues -- 1.20400 1.22200 1.25951 1.30554 1.33190 Alpha virt. eigenvalues -- 1.37718 1.39365 1.49006 1.49435 1.53748 Alpha virt. eigenvalues -- 1.58190 1.58979 1.63594 1.64036 1.67745 Alpha virt. eigenvalues -- 1.69805 1.71820 1.73118 1.76148 1.77603 Alpha virt. eigenvalues -- 1.79273 1.82320 1.82696 1.86575 1.89712 Alpha virt. eigenvalues -- 1.92386 1.93214 1.96604 1.99079 2.00886 Alpha virt. eigenvalues -- 2.02529 2.04844 2.05055 2.07237 2.10121 Alpha virt. eigenvalues -- 2.11820 2.12481 2.18809 2.19846 2.20264 Alpha virt. eigenvalues -- 2.23600 2.25142 2.30633 2.35071 2.37165 Alpha virt. eigenvalues -- 2.38494 2.40620 2.42825 2.43749 2.44715 Alpha virt. eigenvalues -- 2.47301 2.53447 2.57480 2.60845 2.66170 Alpha virt. eigenvalues -- 2.66686 2.69711 2.69737 2.73109 2.77434 Alpha virt. eigenvalues -- 2.78608 2.82347 2.87193 2.89512 2.91321 Alpha virt. eigenvalues -- 2.99827 3.15186 3.99702 4.17099 4.18444 Alpha virt. eigenvalues -- 4.26433 4.28141 4.41665 4.42826 4.55707 Alpha virt. eigenvalues -- 4.56498 4.70944 5.02836 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 1 1 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 2 2S 0.00004 0.00032 0.04859 -0.00066 0.00000 3 2PX 0.00002 0.00017 0.00073 -0.00005 0.00000 4 2PY 0.00040 -0.00005 0.00000 0.00000 0.00017 5 2PZ -0.00002 -0.00020 -0.00049 -0.00005 0.00000 6 3S -0.00036 -0.00291 -0.01442 0.00258 0.00000 7 3PX -0.00007 -0.00054 -0.00109 0.00150 0.00000 8 3PY -0.00110 0.00014 0.00000 0.00000 -0.00002 9 3PZ 0.00008 0.00067 0.00011 -0.00037 0.00000 10 4XX 0.00002 0.00012 -0.00869 0.00004 0.00000 11 4YY 0.00005 0.00041 -0.00875 -0.00006 0.00000 12 4ZZ 0.00001 0.00012 -0.00872 -0.00012 0.00000 13 4XY 0.00015 -0.00002 0.00000 0.00000 0.00002 14 4XZ -0.00001 -0.00010 0.00002 -0.00020 0.00000 15 4YZ -0.00017 0.00002 0.00000 0.00000 0.00003 16 2 C 1S -0.00001 0.00000 -0.00018 0.70132 0.70352 17 2S -0.00007 0.00016 -0.00041 0.03498 0.03658 18 2PX 0.00021 -0.00022 0.00003 -0.00036 -0.00026 19 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00002 20 2PZ -0.00009 0.00009 -0.00002 0.00042 0.00053 21 3S 0.00147 -0.00141 0.00131 -0.01054 -0.02667 22 3PX -0.00113 0.00078 -0.00063 -0.00027 -0.00017 23 3PY -0.00020 0.00039 0.00045 0.00073 -0.00519 24 3PZ 0.00044 -0.00022 0.00087 -0.00157 -0.00538 25 4XX -0.00017 0.00016 0.00007 -0.00614 -0.00589 26 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00577 27 4ZZ -0.00004 0.00004 -0.00006 -0.00606 -0.00567 28 4XY -0.00005 0.00008 -0.00003 0.00005 -0.00001 29 4XZ 0.00007 -0.00007 -0.00013 -0.00005 -0.00002 30 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00002 31 3 C 1S 0.00001 0.00000 -0.00018 0.70314 -0.70170 32 2S 0.00011 0.00014 -0.00041 0.03507 -0.03649 33 2PX -0.00026 -0.00016 0.00003 -0.00036 0.00026 34 2PY 0.00010 0.00007 0.00015 -0.00010 -0.00002 35 2PZ 0.00011 0.00006 -0.00002 0.00042 -0.00053 36 3S -0.00177 -0.00100 0.00131 -0.01061 0.02664 37 3PX 0.00129 0.00048 -0.00063 -0.00027 0.00017 38 3PY -0.00029 -0.00033 -0.00045 -0.00071 -0.00519 39 3PZ -0.00048 -0.00010 0.00087 -0.00159 0.00538 40 4XX 0.00021 0.00011 0.00007 -0.00616 0.00587 41 4YY 0.00010 0.00001 -0.00008 -0.00640 0.00576 42 4ZZ 0.00005 0.00003 -0.00006 -0.00608 0.00565 43 4XY -0.00007 -0.00007 0.00003 -0.00005 -0.00001 44 4XZ -0.00008 -0.00005 -0.00013 -0.00005 0.00002 45 4YZ 0.00004 0.00004 -0.00001 -0.00012 -0.00002 46 4 H 1S 0.00002 0.00013 -0.00005 -0.00016 0.00000 47 2S 0.00001 0.00008 0.00297 -0.00034 0.00000 48 5 H 1S -0.00007 0.00009 0.00004 -0.00019 0.00010 49 2S 0.00001 0.00008 0.00020 0.00147 0.00075 50 6 H 1S 0.00009 0.00007 0.00004 -0.00019 -0.00010 51 2S 0.00001 0.00008 0.00020 0.00147 -0.00075 52 7 H 1S 0.00002 0.00018 -0.00019 -0.00002 0.00000 53 2S 0.00001 0.00011 0.00234 0.00025 0.00000 54 8 O 1S 0.78370 0.60934 -0.00010 -0.00007 0.00019 55 2S 0.02027 0.01582 -0.00013 -0.00016 0.00071 56 2PX 0.00024 0.00019 0.00009 -0.00008 0.00006 57 2PY -0.00064 -0.00048 0.00002 0.00000 -0.00002 58 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 59 3S 0.01037 0.00799 0.00191 0.00142 -0.00587 60 3PX 0.00036 0.00015 -0.00062 0.00065 -0.00168 61 3PY -0.00026 -0.00035 0.00000 0.00030 0.00068 62 3PZ -0.00009 -0.00006 0.00038 -0.00031 0.00014 63 4XX -0.00651 -0.00503 -0.00024 -0.00037 0.00052 64 4YY -0.00651 -0.00512 -0.00052 -0.00006 0.00050 65 4ZZ -0.00649 -0.00503 -0.00009 -0.00021 0.00047 66 4XY -0.00001 0.00000 -0.00016 0.00007 -0.00007 67 4XZ 0.00001 0.00004 0.00016 0.00021 -0.00027 68 4YZ 0.00002 0.00001 0.00021 -0.00002 0.00009 69 9 O 1S -0.60933 0.78370 -0.00010 -0.00007 -0.00019 70 2S -0.01574 0.02033 -0.00013 -0.00015 -0.00071 71 2PX -0.00019 0.00024 0.00009 -0.00008 -0.00006 72 2PY -0.00050 0.00062 -0.00002 0.00000 -0.00002 73 2PZ -0.00002 0.00005 -0.00006 0.00005 0.00000 74 3S -0.00808 0.01030 0.00191 0.00141 0.00587 75 3PX -0.00031 0.00023 -0.00062 0.00064 0.00168 76 3PY -0.00017 0.00041 0.00000 -0.00030 0.00068 77 3PZ 0.00007 -0.00008 0.00038 -0.00031 -0.00014 78 4XX 0.00507 -0.00648 -0.00024 -0.00037 -0.00052 79 4YY 0.00505 -0.00656 -0.00052 -0.00006 -0.00050 80 4ZZ 0.00505 -0.00647 -0.00009 -0.00021 -0.00047 81 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 82 4XZ 0.00000 0.00005 0.00016 0.00021 0.00027 83 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 84 10 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 85 2S -0.00002 0.00005 0.00022 -0.00023 -0.00062 86 2PX 0.00002 -0.00005 0.00000 0.00007 -0.00024 87 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 88 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 89 3S -0.00048 0.00020 -0.00141 0.00330 0.00736 90 3PX -0.00014 0.00030 0.00033 -0.00179 -0.00265 91 3PY -0.00020 0.00007 -0.00080 0.00065 0.00253 92 3PZ -0.00003 -0.00026 -0.00060 -0.00052 -0.00021 93 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 94 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 95 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 96 4XY -0.00002 0.00003 0.00003 -0.00001 -0.00006 97 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00007 98 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 99 11 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 100 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 101 12 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 102 2S -0.00010 0.00010 -0.00008 -0.00022 -0.00019 103 2PX 0.00002 -0.00002 0.00001 0.00007 0.00009 104 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 105 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 106 3S 0.00097 -0.00060 0.00017 0.00057 -0.00049 107 3PX -0.00055 0.00032 -0.00030 -0.00022 0.00003 108 3PY 0.00029 0.00003 0.00027 -0.00010 -0.00075 109 3PZ 0.00018 -0.00007 0.00013 0.00006 -0.00001 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 111 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 112 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00011 113 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 114 4XZ -0.00001 0.00000 -0.00002 0.00005 0.00007 115 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 116 13 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 117 2S 0.00017 -0.00006 0.00016 -0.00001 -0.00013 118 14 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 119 2S 0.00012 0.00007 -0.00008 -0.00022 0.00019 120 2PX -0.00003 -0.00001 0.00001 0.00007 -0.00009 121 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 122 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 123 3S -0.00109 -0.00034 0.00017 0.00057 0.00049 124 3PX 0.00062 0.00018 -0.00030 -0.00022 -0.00003 125 3PY 0.00028 -0.00010 -0.00027 0.00010 -0.00075 126 3PZ -0.00019 -0.00002 0.00013 0.00006 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 128 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 129 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00011 130 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 131 4XZ 0.00001 0.00000 -0.00002 0.00005 -0.00007 132 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 133 15 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 134 2S -0.00018 -0.00002 0.00016 -0.00001 0.00013 135 16 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 136 2S 0.00003 0.00004 0.00022 -0.00023 0.00062 137 2PX -0.00004 -0.00005 0.00000 0.00007 0.00024 138 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 139 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 140 3S 0.00051 0.00007 -0.00141 0.00332 -0.00735 141 3PX 0.00021 0.00026 0.00033 -0.00180 0.00264 142 3PY -0.00021 -0.00002 0.00080 -0.00066 0.00253 143 3PZ -0.00003 -0.00026 -0.00060 -0.00052 0.00021 144 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 145 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 146 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 147 4XY -0.00002 -0.00002 -0.00003 0.00001 -0.00006 148 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00007 149 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 150 17 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 151 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 152 18 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 153 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 154 2PX -0.00005 0.00000 0.00011 0.00012 -0.00014 155 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 156 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 157 3S -0.00013 0.00040 0.00110 0.00006 -0.00067 158 3PX 0.00020 -0.00010 -0.00034 -0.00053 0.00152 159 3PY 0.00013 0.00002 0.00011 -0.00016 0.00105 160 3PZ 0.00024 -0.00008 -0.00055 -0.00021 0.00027 161 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 162 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 163 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 164 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00009 165 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00006 166 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 167 19 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00017 168 2S -0.00012 -0.00016 -0.00021 -0.00038 0.00045 169 20 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 170 2S -0.00015 0.00001 0.00018 0.00047 -0.00094 171 21 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 172 2S -0.00003 -0.00006 -0.00014 -0.00021 -0.00045 173 2PX 0.00005 -0.00002 0.00011 0.00012 0.00014 174 2PY -0.00001 -0.00003 -0.00005 -0.00005 0.00005 175 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 176 3S 0.00023 0.00035 0.00110 0.00006 0.00067 177 3PX -0.00022 -0.00005 -0.00034 -0.00053 -0.00153 178 3PY 0.00012 -0.00005 -0.00011 0.00016 0.00105 179 3PZ -0.00026 -0.00001 -0.00055 -0.00021 -0.00027 180 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 181 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 182 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 183 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 184 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00006 185 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 186 22 H 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0.01327 -0.00556 0.00071 0.00085 177 3PX -0.00002 0.00004 -0.00010 -0.00557 -0.00014 178 3PY -0.00312 0.00466 -0.00452 0.00014 0.00004 179 3PZ -0.00002 0.00041 0.00108 -0.00004 -0.00052 180 4XX 0.00022 -0.00012 0.00027 0.00007 -0.00005 181 4YY -0.00012 -0.00004 -0.00025 0.00002 0.00005 182 4ZZ 0.00027 -0.00025 0.00017 -0.00009 0.00001 183 4XY -0.00007 -0.00002 0.00009 0.00085 0.00057 184 4XZ -0.00005 0.00005 0.00001 -0.00057 0.00000 185 4YZ 0.00043 -0.00009 -0.00032 0.00002 0.00010 186 22 H 1S -0.00017 0.00191 0.00119 0.00716 0.00092 187 2S 0.00084 -0.00134 0.00239 0.00688 0.00182 188 23 H 1S -0.00026 0.00235 0.00094 -0.00686 -0.00139 189 2S 0.00102 -0.00085 0.00194 -0.00700 -0.00253 166 167 168 169 170 166 4YZ 0.00084 167 19 H 1S 0.00477 0.21376 168 2S 0.00364 0.16696 0.15914 169 20 H 1S 0.00592 -0.02492 -0.04818 0.21436 170 2S 0.00488 -0.04794 -0.05035 0.17097 0.15413 171 21 C 1S 0.00029 0.00920 0.01136 0.00763 0.00916 172 2S -0.00022 -0.02201 -0.02337 -0.01868 -0.01962 173 2PX 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4XZ 0.00335 83 4YZ 0.00528 84 10 C 1S 1.99294 85 2S 0.68084 86 2PX 0.69002 87 2PY 0.71648 88 2PZ 0.68497 89 3S 0.59651 90 3PX 0.22556 91 3PY 0.29774 92 3PZ 0.23638 93 4XX -0.00531 94 4YY 0.01078 95 4ZZ -0.00429 96 4XY 0.00608 97 4XZ 0.01050 98 4YZ 0.00602 99 11 H 1S 0.53041 100 2S 0.33999 101 12 C 1S 1.99208 102 2S 0.70488 103 2PX 0.69045 104 2PY 0.76705 105 2PZ 0.60092 106 3S 0.53067 107 3PX 0.24938 108 3PY 0.19221 109 3PZ 0.38195 110 4XX -0.00030 111 4YY 0.00401 112 4ZZ -0.01907 113 4XY 0.01285 114 4XZ 0.00401 115 4YZ 0.00737 116 13 H 1S 0.53331 117 2S 0.33536 118 14 C 1S 1.99208 119 2S 0.70488 120 2PX 0.69045 121 2PY 0.76705 122 2PZ 0.60091 123 3S 0.53067 124 3PX 0.24938 125 3PY 0.19221 126 3PZ 0.38194 127 4XX -0.00030 128 4YY 0.00401 129 4ZZ -0.01908 130 4XY 0.01286 131 4XZ 0.00401 132 4YZ 0.00737 133 15 H 1S 0.53331 134 2S 0.33536 135 16 C 1S 1.99294 136 2S 0.68084 137 2PX 0.69002 138 2PY 0.71648 139 2PZ 0.68497 140 3S 0.59650 141 3PX 0.22556 142 3PY 0.29774 143 3PZ 0.23638 144 4XX -0.00531 145 4YY 0.01078 146 4ZZ -0.00429 147 4XY 0.00608 148 4XZ 0.01050 149 4YZ 0.00602 150 17 H 1S 0.53041 151 2S 0.33999 152 18 C 1S 1.99223 153 2S 0.67978 154 2PX 0.72120 155 2PY 0.68692 156 2PZ 0.68536 157 3S 0.59803 158 3PX 0.34393 159 3PY 0.26669 160 3PZ 0.27943 161 4XX 0.00531 162 4YY -0.00238 163 4ZZ -0.00164 164 4XY 0.00691 165 4XZ 0.00982 166 4YZ 0.00720 167 19 H 1S 0.52739 168 2S 0.32446 169 20 H 1S 0.52873 170 2S 0.33076 171 21 C 1S 1.99223 172 2S 0.67978 173 2PX 0.72120 174 2PY 0.68693 175 2PZ 0.68535 176 3S 0.59803 177 3PX 0.34393 178 3PY 0.26670 179 3PZ 0.27942 180 4XX 0.00531 181 4YY -0.00238 182 4ZZ -0.00164 183 4XY 0.00691 184 4XZ 0.00981 185 4YZ 0.00720 186 22 H 1S 0.52739 187 2S 0.32446 188 23 H 1S 0.52873 189 2S 0.33076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661557 -0.053655 -0.053654 0.347549 0.005782 0.005782 2 C -0.053655 4.901036 0.326109 0.002395 0.374902 -0.034076 3 C -0.053654 0.326109 4.901031 0.002394 -0.034077 0.374902 4 H 0.347549 0.002395 0.002394 0.684056 -0.000561 -0.000561 5 H 0.005782 0.374902 -0.034077 -0.000561 0.607889 -0.005360 6 H 0.005782 -0.034076 0.374902 -0.000561 -0.005360 0.607886 7 H 0.371671 0.002732 0.002733 -0.062408 0.000197 0.000197 8 O 0.254604 -0.031231 0.219211 -0.052511 0.002535 -0.044337 9 O 0.254600 0.219210 -0.031230 -0.052511 -0.044337 0.002535 10 C 0.000734 0.344416 -0.046616 0.002588 -0.057206 0.003153 11 H -0.000360 -0.035563 0.005106 0.000075 -0.004831 -0.000130 12 C -0.000136 -0.036267 -0.016835 -0.000113 0.001913 0.001162 13 H 0.000001 0.002528 -0.000006 0.000001 0.000257 0.000006 14 C -0.000136 -0.016835 -0.036268 -0.000113 0.001162 0.001914 15 H 0.000001 -0.000006 0.002528 0.000001 0.000006 0.000257 16 C 0.000733 -0.046617 0.344418 0.002588 0.003153 -0.057207 17 H -0.000360 0.005106 -0.035563 0.000075 -0.000130 -0.004830 18 C 0.000534 -0.024030 -0.025014 -0.000999 0.000035 0.005565 19 H -0.000869 0.002702 -0.010012 0.000133 -0.000033 0.000240 20 H 0.000027 0.000180 0.004390 0.000003 0.000008 -0.000132 21 C 0.000533 -0.025016 -0.024029 -0.000999 0.005565 0.000035 22 H -0.000869 -0.010012 0.002702 0.000133 0.000240 -0.000033 23 H 0.000027 0.004390 0.000180 0.000003 -0.000132 0.000008 7 8 9 10 11 12 1 C 0.371671 0.254604 0.254600 0.000734 -0.000360 -0.000136 2 C 0.002732 -0.031231 0.219210 0.344416 -0.035563 -0.036267 3 C 0.002733 0.219211 -0.031230 -0.046616 0.005106 -0.016835 4 H -0.062408 -0.052511 -0.052511 0.002588 0.000075 -0.000113 5 H 0.000197 0.002535 -0.044337 -0.057206 -0.004831 0.001913 6 H 0.000197 -0.044337 0.002535 0.003153 -0.000130 0.001162 7 H 0.604568 -0.034329 -0.034329 -0.000397 -0.000002 0.000015 8 O -0.034329 8.286429 -0.046034 -0.001101 -0.000068 0.000858 9 O -0.034329 -0.046034 8.286437 -0.046708 0.000921 0.002647 10 C -0.000397 -0.001101 -0.046708 5.068233 0.369553 0.343009 11 H -0.000002 -0.000068 0.000921 0.369553 0.608525 -0.033904 12 C 0.000015 0.000858 0.002647 0.343009 -0.033904 4.983993 13 H 0.000000 0.000003 -0.000059 -0.044065 -0.006160 0.367391 14 C 0.000015 0.002647 0.000858 -0.049410 0.006466 0.652708 15 H 0.000000 -0.000059 0.000003 0.005331 -0.000115 -0.047089 16 C -0.000397 -0.046707 -0.001103 0.008567 -0.000038 -0.049409 17 H -0.000002 0.000921 -0.000068 -0.000038 0.000001 0.006466 18 C 0.000143 -0.002132 0.000940 -0.039872 0.005118 -0.034144 19 H 0.000141 0.010281 -0.000406 0.001513 -0.000133 0.000925 20 H -0.000002 0.000184 -0.000018 0.001719 -0.000147 0.002036 21 C 0.000143 0.000939 -0.002133 0.345118 -0.040295 -0.027274 22 H 0.000141 -0.000406 0.010283 -0.033161 -0.001192 0.005231 23 H -0.000002 -0.000018 0.000184 -0.030135 -0.002430 -0.004725 13 14 15 16 17 18 1 C 0.000001 -0.000136 0.000001 0.000733 -0.000360 0.000534 2 C 0.002528 -0.016835 -0.000006 -0.046617 0.005106 -0.024030 3 C -0.000006 -0.036268 0.002528 0.344418 -0.035563 -0.025014 4 H 0.000001 -0.000113 0.000001 0.002588 0.000075 -0.000999 5 H 0.000257 0.001162 0.000006 0.003153 -0.000130 0.000035 6 H 0.000006 0.001914 0.000257 -0.057207 -0.004830 0.005565 7 H 0.000000 0.000015 0.000000 -0.000397 -0.000002 0.000143 8 O 0.000003 0.002647 -0.000059 -0.046707 0.000921 -0.002132 9 O -0.000059 0.000858 0.000003 -0.001103 -0.000068 0.000940 10 C -0.044065 -0.049410 0.005331 0.008567 -0.000038 -0.039872 11 H -0.006160 0.006466 -0.000115 -0.000038 0.000001 0.005118 12 C 0.367391 0.652708 -0.047089 -0.049409 0.006466 -0.034144 13 H 0.592849 -0.047090 -0.006086 0.005331 -0.000115 -0.000178 14 C -0.047090 4.984002 0.367391 0.343001 -0.033904 -0.027273 15 H -0.006086 0.367391 0.592849 -0.044065 -0.006160 0.003723 16 C 0.005331 0.343001 -0.044065 5.068237 0.369554 0.345118 17 H -0.000115 -0.033904 -0.006160 0.369554 0.608524 -0.040296 18 C -0.000178 -0.027273 0.003723 0.345118 -0.040296 5.092564 19 H 0.000021 0.005231 -0.000204 -0.033162 -0.001192 0.360281 20 H -0.000009 -0.004726 0.000541 -0.030134 -0.002430 0.368144 21 C 0.003723 -0.034143 -0.000178 -0.039871 0.005118 0.356045 22 H -0.000204 0.000925 0.000021 0.001513 -0.000133 -0.034266 23 H 0.000541 0.002036 -0.000009 0.001718 -0.000147 -0.031223 19 20 21 22 23 1 C -0.000869 0.000027 0.000533 -0.000869 0.000027 2 C 0.002702 0.000180 -0.025016 -0.010012 0.004390 3 C -0.010012 0.004390 -0.024029 0.002702 0.000180 4 H 0.000133 0.000003 -0.000999 0.000133 0.000003 5 H -0.000033 0.000008 0.005565 0.000240 -0.000132 6 H 0.000240 -0.000132 0.000035 -0.000033 0.000008 7 H 0.000141 -0.000002 0.000143 0.000141 -0.000002 8 O 0.010281 0.000184 0.000939 -0.000406 -0.000018 9 O -0.000406 -0.000018 -0.002133 0.010283 0.000184 10 C 0.001513 0.001719 0.345118 -0.033161 -0.030135 11 H -0.000133 -0.000147 -0.040295 -0.001192 -0.002430 12 C 0.000925 0.002036 -0.027274 0.005231 -0.004725 13 H 0.000021 -0.000009 0.003723 -0.000204 0.000541 14 C 0.005231 -0.004726 -0.034143 0.000925 0.002036 15 H -0.000204 0.000541 -0.000178 0.000021 -0.000009 16 C -0.033162 -0.030134 -0.039871 0.001513 0.001718 17 H -0.001192 -0.002430 0.005118 -0.000133 -0.000147 18 C 0.360281 0.368144 0.356045 -0.034266 -0.031223 19 H 0.592717 -0.035500 -0.034267 -0.010889 0.004335 20 H -0.035500 0.593582 -0.031223 0.004335 -0.011336 21 C -0.034267 -0.031223 5.092563 0.360281 0.368144 22 H -0.010889 0.004335 0.360281 0.592709 -0.035500 23 H 0.004335 -0.011336 0.368144 -0.035500 0.593584 Mulliken charges: 1 1 C 0.205905 2 C 0.127601 3 C 0.127601 4 H 0.128784 5 H 0.143025 6 H 0.143026 7 H 0.149172 8 O -0.519678 9 O -0.519682 10 C -0.145223 11 H 0.129606 12 C -0.118457 13 H 0.131322 14 C -0.118458 15 H 0.131322 16 C -0.145222 17 H 0.129606 18 C -0.278785 19 H 0.148149 20 H 0.140509 21 C -0.278780 22 H 0.148152 23 H 0.140508 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483860 2 C 0.270626 3 C 0.270627 8 O -0.519678 9 O -0.519682 10 C -0.015617 12 C 0.012865 14 C 0.012864 16 C -0.015616 18 C 0.009873 21 C 0.009879 Electronic spatial extent (au): = 1324.8295 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3622 Y= 0.0000 Z= 0.1188 Tot= 1.3674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5390 YY= -66.7356 ZZ= -63.3274 XY= 0.0001 XZ= -2.0315 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3283 YY= -1.8683 ZZ= 1.5399 XY= 0.0001 XZ= -2.0315 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3083 YYY= 0.0008 ZZZ= -2.6963 XYY= 9.5819 XXY= -0.0006 XXZ= 1.7865 XZZ= -6.5483 YZZ= -0.0003 YYZ= -2.7129 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9380 YYYY= -450.9430 ZZZZ= -383.5502 XXXY= 0.0019 XXXZ= -15.5576 YYYX= 0.0008 YYYZ= 0.0002 ZZZX= 8.5244 ZZZY= 0.0007 XXYY= -234.0249 XXZZ= -209.4359 YYZZ= -136.5781 XXYZ= 0.0005 YYXZ= -4.0937 ZZXY= -0.0007 N-N= 6.750978316302D+02 E-N=-2.515358458566D+03 KE= 4.958005897765D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147654 29.026822 2 O -19.147650 29.026776 3 O -10.277606 15.889734 4 O -10.240720 15.887568 5 O -10.240541 15.896267 6 O -10.193957 15.895417 7 O -10.193929 15.886181 8 O -10.185458 15.874846 9 O -10.184631 15.888812 10 O -10.183846 15.882919 11 O -10.183652 15.889398 12 O -1.066293 2.259695 13 O -0.979992 2.722354 14 O -0.861543 1.371630 15 O -0.749116 1.541350 16 O -0.748112 1.508425 17 O -0.740322 1.544928 18 O -0.638044 1.723922 19 O -0.614169 1.554425 20 O -0.590716 1.503609 21 O -0.586746 1.471087 22 O -0.525084 0.984267 23 O -0.507950 1.065268 24 O -0.495010 1.515875 25 O -0.479221 1.456056 26 O -0.448362 1.108801 27 O -0.430700 1.554911 28 O -0.428830 1.401242 29 O -0.406582 1.371308 30 O -0.403543 1.311033 31 O -0.397121 1.177252 32 O -0.385161 1.203674 33 O -0.372624 1.538865 34 O -0.352632 1.601572 35 O -0.329303 2.133103 36 O -0.321976 1.648008 37 O -0.302651 1.509842 38 O -0.301910 1.546153 39 O -0.260849 1.627279 40 O -0.259800 2.131599 41 O -0.236978 1.768023 42 V 0.011852 1.423261 43 V 0.077373 0.945523 44 V 0.096118 1.103589 45 V 0.109602 1.075636 46 V 0.122842 1.953166 47 V 0.130581 1.238203 48 V 0.138352 1.343300 49 V 0.141276 1.024547 50 V 0.154847 1.156913 51 V 0.171047 1.260952 52 V 0.171056 1.664365 53 V 0.171813 1.353833 54 V 0.198151 2.058557 55 V 0.200771 1.223636 56 V 0.209994 1.419132 57 V 0.212920 1.702170 58 V 0.224620 1.704356 59 V 0.225745 1.204350 60 V 0.241496 1.600167 61 V 0.243832 1.645802 62 V 0.253035 1.649053 63 V 0.279785 1.702756 64 V 0.314183 2.573204 65 V 0.344476 1.867239 66 V 0.395241 2.123007 67 V 0.422549 2.116037 68 V 0.486208 1.664448 69 V 0.499912 1.951865 70 V 0.514807 1.786798 71 V 0.531330 1.877643 72 V 0.547981 2.567000 73 V 0.556615 2.002405 74 V 0.562631 2.260828 75 V 0.592802 2.311528 76 V 0.598850 2.406274 77 V 0.604374 2.359420 78 V 0.622744 2.206989 79 V 0.639548 2.525937 80 V 0.640664 2.277274 81 V 0.661561 2.342216 82 V 0.676357 2.523455 83 V 0.678801 2.649702 84 V 0.710296 2.396039 85 V 0.712896 2.252069 86 V 0.768082 2.262380 87 V 0.791146 2.058169 88 V 0.805275 2.667888 89 V 0.809691 2.236302 90 V 0.828961 2.501542 91 V 0.830124 2.669750 92 V 0.839633 2.729374 93 V 0.844212 2.728782 94 V 0.852815 2.491949 95 V 0.859819 2.571814 96 V 0.865665 2.696736 97 V 0.879975 2.626003 98 V 0.898000 2.562580 99 V 0.913387 2.659254 100 V 0.913663 2.391324 101 V 0.933475 2.694314 102 V 0.937374 2.782705 103 V 0.942145 2.781165 104 V 0.961597 2.412851 105 V 1.030968 2.556390 106 V 1.036583 2.761533 107 V 1.074067 2.327762 108 V 1.103334 2.817758 109 V 1.113281 3.133926 110 V 1.161659 2.395636 111 V 1.173754 2.571474 112 V 1.204005 2.572295 113 V 1.222004 2.318142 114 V 1.259510 2.509686 115 V 1.305543 2.580343 116 V 1.331900 2.540222 117 V 1.377180 2.968506 118 V 1.393652 2.869601 119 V 1.490057 2.675613 120 V 1.494351 2.633121 121 V 1.537478 2.718279 122 V 1.581901 2.733950 123 V 1.589790 2.703051 124 V 1.635937 2.843403 125 V 1.640364 2.937972 126 V 1.677452 2.900995 127 V 1.698046 2.990583 128 V 1.718195 3.021683 129 V 1.731179 2.966065 130 V 1.761479 3.076471 131 V 1.776030 3.023699 132 V 1.792731 3.070005 133 V 1.823198 3.322782 134 V 1.826962 3.009183 135 V 1.865748 3.322055 136 V 1.897120 3.230224 137 V 1.923865 3.306243 138 V 1.932142 3.384968 139 V 1.966037 3.816209 140 V 1.990793 3.473887 141 V 2.008862 3.688955 142 V 2.025287 3.448336 143 V 2.048438 3.456795 144 V 2.050547 3.710920 145 V 2.072371 3.502760 146 V 2.101212 3.516614 147 V 2.118201 3.563517 148 V 2.124807 3.541864 149 V 2.188090 3.443932 150 V 2.198459 3.722431 151 V 2.202640 3.985296 152 V 2.236000 3.746611 153 V 2.251421 3.643178 154 V 2.306329 3.762615 155 V 2.350709 3.727622 156 V 2.371646 3.810975 157 V 2.384943 3.778192 158 V 2.406204 3.737857 159 V 2.428246 3.970132 160 V 2.437492 3.881876 161 V 2.447153 3.883204 162 V 2.473012 3.927343 163 V 2.534472 3.958739 164 V 2.574795 4.025756 165 V 2.608455 4.255007 166 V 2.661697 4.188011 167 V 2.666856 4.142276 168 V 2.697109 4.224123 169 V 2.697375 4.170088 170 V 2.731086 4.241944 171 V 2.774345 4.458748 172 V 2.786085 4.314330 173 V 2.823471 4.367709 174 V 2.871928 4.586076 175 V 2.895123 4.661419 176 V 2.913213 4.624007 177 V 2.998269 4.599292 178 V 3.151857 5.081266 179 V 3.997017 10.764521 180 V 4.170993 10.159051 181 V 4.184444 10.552501 182 V 4.264325 10.281911 183 V 4.281406 10.292698 184 V 4.416652 10.680998 185 V 4.428256 10.552830 186 V 4.557069 10.556975 187 V 4.564976 10.641375 188 V 4.709437 11.103041 189 V 5.028361 12.111339 Total kinetic energy from orbitals= 4.958005897765D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018384632 0.000044823 -0.023804996 2 6 0.012760748 0.007486106 0.002959065 3 6 0.012752994 -0.007508285 0.002938690 4 1 0.007571317 -0.000002867 -0.000305778 5 1 -0.006915833 -0.006272937 0.006142294 6 1 -0.006908897 0.006263677 0.006160831 7 1 -0.001920941 -0.000012188 0.009621757 8 8 0.003226406 0.013217357 0.004643428 9 8 0.003212830 -0.013236251 0.004606162 10 6 -0.002633052 0.001831961 -0.004880741 11 1 0.000230445 -0.008646489 -0.001019549 12 6 0.004519816 -0.001291753 0.002622643 13 1 -0.006907137 -0.000386480 -0.003636038 14 6 0.004521746 0.001280057 0.002627168 15 1 -0.006907083 0.000403425 -0.003635498 16 6 -0.002636093 -0.001814562 -0.004887209 17 1 0.000239635 0.008648317 -0.000996504 18 6 0.003253139 -0.007561965 0.007631692 19 1 -0.005225612 0.001218278 -0.003018652 20 1 0.004058495 0.000774045 -0.004198355 21 6 0.003260823 0.007537837 0.007652250 22 1 -0.005226415 -0.001205212 -0.003022225 23 1 0.004057299 -0.000766894 -0.004200435 ------------------------------------------------------------------- Cartesian Forces: Max 0.023804996 RMS 0.006565343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013284305 RMS 0.003056093 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10107 0.10364 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33672 Eigenvalues --- 0.33712 0.36129 0.36216 0.36216 0.36230 Eigenvalues --- 0.39145 0.39320 0.50943 RFO step: Lambda=-7.86439927D-03 EMin= 3.62555870D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02363878 RMS(Int)= 0.00060357 Iteration 2 RMS(Cart)= 0.00054330 RMS(Int)= 0.00029580 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07818 -0.00162 0.00000 -0.00470 -0.00470 2.07349 R2 2.07888 -0.00442 0.00000 -0.01284 -0.01284 2.06604 R3 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R4 2.71916 -0.01328 0.00000 -0.03378 -0.03364 2.68552 R5 2.94319 -0.00465 0.00000 -0.01535 -0.01518 2.92801 R6 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06639 R7 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R8 2.93619 -0.00192 0.00000 -0.00697 -0.00686 2.92933 R9 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06639 R10 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R11 2.93619 -0.00192 0.00000 -0.00697 -0.00686 2.92933 R12 2.09219 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R13 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R14 2.93039 -0.00016 0.00000 0.00122 0.00114 2.93153 R15 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R16 2.53609 -0.00450 0.00000 -0.01020 -0.01030 2.52579 R17 2.03745 0.00606 0.00000 0.01638 0.01638 2.05384 R18 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R19 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R20 2.93039 -0.00016 0.00000 0.00122 0.00114 2.93153 R21 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R22 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R23 2.91801 0.00362 0.00000 0.01766 0.01743 2.93544 R24 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R25 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 A1 2.01657 -0.00803 0.00000 -0.07551 -0.07544 1.94113 A2 1.91207 0.00106 0.00000 0.00966 0.00950 1.92157 A3 1.91207 0.00106 0.00000 0.00965 0.00949 1.92156 A4 1.87354 0.00155 0.00000 0.02213 0.02142 1.89497 A5 1.87355 0.00155 0.00000 0.02212 0.02142 1.89497 A6 1.87030 0.00363 0.00000 0.01848 0.01823 1.88853 A7 1.99169 -0.00099 0.00000 -0.03053 -0.03166 1.96004 A8 1.83652 -0.00158 0.00000 -0.00056 -0.00073 1.83579 A9 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91098 A10 1.81440 0.00222 0.00000 0.04234 0.04301 1.85742 A11 1.95089 -0.00289 0.00000 -0.03679 -0.03820 1.91269 A12 1.95099 0.00335 0.00000 0.03571 0.03562 1.98661 A13 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96004 A14 1.83651 -0.00158 0.00000 -0.00056 -0.00073 1.83578 A15 1.91454 0.00027 0.00000 -0.00341 -0.00356 1.91098 A16 1.81440 0.00223 0.00000 0.04235 0.04302 1.85742 A17 1.95089 -0.00289 0.00000 -0.03680 -0.03821 1.91268 A18 1.95100 0.00335 0.00000 0.03572 0.03562 1.98663 A19 1.91076 -0.00024 0.00000 -0.00814 -0.00788 1.90288 A20 1.91076 -0.00024 0.00000 -0.00814 -0.00788 1.90288 A21 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A22 1.84535 0.00091 0.00000 0.01536 0.01538 1.86073 A23 1.90738 -0.00101 0.00000 -0.00729 -0.00731 1.90007 A24 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A25 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A26 1.87397 0.00149 0.00000 0.01243 0.01246 1.88643 A27 2.08004 0.00511 0.00000 0.03287 0.03289 2.11293 A28 1.99981 -0.00018 0.00000 -0.00582 -0.00587 1.99394 A29 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A30 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A31 1.99981 -0.00018 0.00000 -0.00582 -0.00587 1.99393 A32 2.08004 0.00511 0.00000 0.03287 0.03289 2.11294 A33 1.84533 0.00091 0.00000 0.01537 0.01538 1.86072 A34 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A35 1.90740 -0.00101 0.00000 -0.00730 -0.00732 1.90008 A36 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A37 1.87397 0.00149 0.00000 0.01243 0.01246 1.88643 A38 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A39 1.90692 0.00013 0.00000 -0.00072 -0.00066 1.90627 A40 1.91160 -0.00082 0.00000 -0.01310 -0.01306 1.89854 A41 1.91982 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A42 1.85902 -0.00023 0.00000 0.00185 0.00172 1.86073 A43 1.93618 0.00125 0.00000 0.01244 0.01235 1.94853 A44 1.92925 0.00113 0.00000 0.01000 0.00992 1.93917 A45 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A46 1.90692 0.00013 0.00000 -0.00072 -0.00066 1.90627 A47 1.91161 -0.00082 0.00000 -0.01310 -0.01306 1.89854 A48 1.93618 0.00125 0.00000 0.01244 0.01235 1.94853 A49 1.92925 0.00113 0.00000 0.01000 0.00992 1.93917 A50 1.85902 -0.00023 0.00000 0.00185 0.00172 1.86074 D1 1.75087 0.00345 0.00000 0.02875 0.02888 1.77974 D2 -2.33012 -0.00481 0.00000 -0.04405 -0.04449 -2.37460 D3 -0.32217 -0.00048 0.00000 0.00132 0.00114 -0.32103 D4 -1.75091 -0.00345 0.00000 -0.02875 -0.02887 -1.77979 D5 2.33007 0.00481 0.00000 0.04406 0.04450 2.37457 D6 0.32213 0.00048 0.00000 -0.00131 -0.00113 0.32099 D7 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00004 D8 1.97758 0.00123 0.00000 0.03554 0.03537 2.01295 D9 -2.20436 0.00443 0.00000 0.07575 0.07542 -2.12894 D10 -1.97770 -0.00123 0.00000 -0.03552 -0.03535 -2.01304 D11 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00005 D12 2.10119 0.00320 0.00000 0.04022 0.04006 2.14125 D13 2.20425 -0.00443 0.00000 -0.07572 -0.07538 2.12887 D14 -2.10130 -0.00320 0.00000 -0.04018 -0.04002 -2.14133 D15 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D16 -0.19600 0.00029 0.00000 0.00329 0.00315 -0.19285 D17 -2.29498 0.00109 0.00000 0.01851 0.01934 -2.27564 D18 1.88103 0.00143 0.00000 0.01786 0.01793 1.89896 D19 -3.11890 0.00129 0.00000 0.01222 0.01214 -3.10676 D20 -0.97658 0.00051 0.00000 0.00051 0.00037 -0.97621 D21 1.03557 0.00223 0.00000 0.01947 0.01938 1.05495 D22 -0.89163 -0.00201 0.00000 -0.05863 -0.05808 -0.94971 D23 1.25069 -0.00278 0.00000 -0.07034 -0.06985 1.18084 D24 -3.02034 -0.00106 0.00000 -0.05139 -0.05084 -3.07118 D25 1.13408 0.00107 0.00000 -0.00628 -0.00643 1.12765 D26 -3.00679 0.00029 0.00000 -0.01799 -0.01820 -3.02498 D27 -0.99464 0.00201 0.00000 0.00096 0.00081 -0.99382 D28 0.19611 -0.00029 0.00000 -0.00331 -0.00318 0.19293 D29 2.29509 -0.00109 0.00000 -0.01854 -0.01937 2.27572 D30 -1.88093 -0.00143 0.00000 -0.01790 -0.01796 -1.89889 D31 0.97665 -0.00051 0.00000 -0.00055 -0.00040 0.97625 D32 3.11897 -0.00129 0.00000 -0.01225 -0.01217 3.10679 D33 -1.03550 -0.00223 0.00000 -0.01950 -0.01942 -1.05491 D34 -1.25062 0.00278 0.00000 0.07032 0.06982 -1.18079 D35 0.89170 0.00201 0.00000 0.05861 0.05806 0.94975 D36 3.02042 0.00106 0.00000 0.05136 0.05081 3.07123 D37 3.00686 -0.00029 0.00000 0.01796 0.01817 3.02503 D38 -1.13401 -0.00107 0.00000 0.00625 0.00640 -1.12761 D39 0.99472 -0.00201 0.00000 -0.00100 -0.00084 0.99387 D40 -2.12560 -0.00019 0.00000 0.00153 0.00174 -2.12385 D41 1.03112 -0.00087 0.00000 -0.00300 -0.00277 1.02836 D42 -0.01337 -0.00044 0.00000 -0.00821 -0.00811 -0.02147 D43 -3.13983 -0.00112 0.00000 -0.01273 -0.01262 3.13074 D44 2.12269 -0.00019 0.00000 -0.00350 -0.00360 2.11909 D45 -1.00378 -0.00086 0.00000 -0.00802 -0.00811 -1.01189 D46 -1.03875 -0.00119 0.00000 -0.01526 -0.01518 -1.05393 D47 1.09055 -0.00048 0.00000 -0.00695 -0.00697 1.08358 D48 3.12071 -0.00115 0.00000 -0.01253 -0.01258 3.10813 D49 3.11774 -0.00019 0.00000 0.00009 0.00024 3.11798 D50 -1.03615 0.00053 0.00000 0.00841 0.00846 -1.02769 D51 0.99402 -0.00015 0.00000 0.00282 0.00284 0.99686 D52 0.95495 0.00015 0.00000 0.00561 0.00574 0.96070 D53 3.08426 0.00087 0.00000 0.01392 0.01396 3.09821 D54 -1.16876 0.00019 0.00000 0.00834 0.00834 -1.16042 D55 3.12521 0.00084 0.00000 0.00552 0.00532 3.13053 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.12523 -0.00084 0.00000 -0.00551 -0.00531 -3.13053 D59 -1.03113 0.00087 0.00000 0.00300 0.00276 -1.02836 D60 3.13984 0.00112 0.00000 0.01272 0.01261 -3.13073 D61 1.00379 0.00086 0.00000 0.00802 0.00811 1.01189 D62 2.12559 0.00019 0.00000 -0.00152 -0.00174 2.12384 D63 0.01337 0.00044 0.00000 0.00820 0.00811 0.02147 D64 -2.12269 0.00019 0.00000 0.00350 0.00360 -2.11909 D65 -1.09054 0.00048 0.00000 0.00694 0.00696 -1.08358 D66 -3.12070 0.00115 0.00000 0.01253 0.01258 -3.10813 D67 1.03876 0.00119 0.00000 0.01525 0.01517 1.05393 D68 -3.08424 -0.00087 0.00000 -0.01393 -0.01397 -3.09821 D69 1.16879 -0.00019 0.00000 -0.00835 -0.00835 1.16044 D70 -0.95493 -0.00015 0.00000 -0.00562 -0.00576 -0.96069 D71 1.03616 -0.00053 0.00000 -0.00842 -0.00847 1.02769 D72 -0.99400 0.00015 0.00000 -0.00283 -0.00285 -0.99685 D73 -3.11772 0.00019 0.00000 -0.00010 -0.00026 -3.11797 D74 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D75 -2.11185 -0.00002 0.00000 -0.00030 -0.00022 -2.11207 D76 2.11315 -0.00123 0.00000 -0.01671 -0.01675 2.09641 D77 2.11182 0.00002 0.00000 0.00031 0.00024 2.11205 D78 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D79 -2.05820 -0.00121 0.00000 -0.01641 -0.01652 -2.07472 D80 -2.11319 0.00123 0.00000 0.01673 0.01676 -2.09643 D81 2.05817 0.00121 0.00000 0.01642 0.01653 2.07470 D82 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.013284 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.131659 0.001800 NO RMS Displacement 0.023682 0.001200 NO Predicted change in Energy=-4.236334D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284367 -0.001751 0.366305 2 6 0 0.421192 0.775574 -0.792292 3 6 0 0.420350 -0.773860 -0.794413 4 1 0 2.145301 -0.003186 1.454697 5 1 0 0.418234 1.191924 -1.803410 6 1 0 0.416896 -1.187436 -1.806667 7 1 0 3.345480 -0.001948 0.102974 8 8 0 1.675922 -1.151828 -0.205259 9 8 0 1.677145 1.150567 -0.202046 10 6 0 -0.815643 1.292400 -0.013799 11 1 0 -0.840568 2.385402 -0.038567 12 6 0 -2.034470 0.670302 -0.672653 13 1 0 -2.825103 1.289860 -1.087717 14 6 0 -2.035188 -0.666286 -0.674463 15 1 0 -2.826484 -1.283868 -1.091201 16 6 0 -0.817025 -1.291470 -0.017301 17 1 0 -0.843117 -2.384374 -0.045030 18 6 0 -0.741953 -0.778238 1.444713 19 1 0 0.156080 -1.183337 1.923422 20 1 0 -1.598349 -1.172803 2.001171 21 6 0 -0.741129 0.775128 1.446820 22 1 0 0.157330 1.177973 1.926631 23 1 0 -1.597113 1.169088 2.004339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.327660 0.000000 3 C 2.327655 1.549436 0.000000 4 H 1.097242 2.937342 2.937327 0.000000 5 H 3.100802 1.093488 2.209613 3.876379 0.000000 6 H 3.100823 2.209612 1.093488 3.876381 2.379363 7 H 1.093299 3.155550 3.155556 1.807647 3.691666 8 O 1.421115 2.373569 1.437505 2.072474 3.103069 9 O 1.421118 1.437507 2.373573 2.072466 2.037384 10 C 3.380735 1.550136 2.531100 3.549960 2.176064 11 H 3.953181 2.179836 3.484559 4.104949 2.474599 12 C 4.492599 2.460828 2.850714 4.738111 2.750720 13 H 5.467095 3.300030 3.857193 5.730685 3.322807 14 C 4.492589 2.850727 2.460818 4.738091 3.278223 15 H 5.467079 3.857208 3.300019 5.730654 4.143065 16 C 3.380705 2.531100 1.550136 3.549906 3.298984 17 H 3.953131 3.484559 2.179835 4.104860 4.180050 18 C 3.305224 2.961660 2.522826 2.989488 3.972137 19 H 2.889700 3.358976 2.761184 2.359970 4.427174 20 H 4.372600 3.959565 3.471252 3.959994 4.912574 21 C 3.305250 2.522818 2.961675 2.989533 3.475894 22 H 2.889749 2.761175 3.359004 2.360060 3.739181 23 H 4.372632 3.471247 3.959573 3.960050 4.308260 6 7 8 9 10 6 H 0.000000 7 H 3.691709 0.000000 8 O 2.037381 2.050525 0.000000 9 O 3.103110 2.050529 2.302397 0.000000 10 C 3.298956 4.359348 3.495540 2.503906 0.000000 11 H 4.180019 4.821045 4.344249 2.808990 1.093567 12 C 3.278166 5.476986 4.160003 3.772030 1.518761 13 H 4.142999 6.415809 5.196133 4.590648 2.278429 14 C 2.750672 5.476982 3.772033 4.159993 2.400045 15 H 3.322755 6.415802 4.590642 5.196128 3.441139 16 C 2.176054 4.359332 2.503920 3.495505 2.583873 17 H 2.474602 4.821016 2.808985 4.344212 3.677009 18 C 3.475894 4.371498 2.950948 3.504873 2.533817 19 H 3.739199 3.857717 2.615759 3.504049 3.290342 20 H 4.308254 5.423605 3.948370 4.580510 3.278713 21 C 3.972135 4.371514 3.504947 2.950892 1.551300 22 H 4.427194 3.857750 3.504147 2.615694 2.173716 23 H 4.912556 5.423628 4.580582 3.948322 2.167668 11 12 13 14 15 11 H 0.000000 12 C 2.183812 0.000000 13 H 2.497861 1.086844 0.000000 14 C 3.338305 1.336589 2.149710 0.000000 15 H 4.302958 2.149710 2.573731 1.086844 0.000000 16 C 3.677009 2.400043 3.441138 1.518761 2.278430 17 H 4.769781 3.338305 4.302960 2.183815 2.497866 18 C 3.495492 2.872648 3.876822 2.485135 3.321415 19 H 4.192686 3.869638 4.906233 3.437732 4.241904 20 H 4.170802 3.276672 4.136528 2.757971 3.329177 21 C 2.193000 2.485133 3.321412 2.872647 3.876819 22 H 2.513104 3.437731 4.241901 3.869640 4.906233 23 H 2.495045 2.757962 3.329167 3.276657 4.136510 16 17 18 19 20 16 C 0.000000 17 H 1.093567 0.000000 18 C 1.551299 2.192998 0.000000 19 H 2.173715 2.513103 1.095322 0.000000 20 H 2.167667 2.495039 1.094871 1.756183 0.000000 21 C 2.533819 3.495493 1.553368 2.206291 2.199220 22 H 3.290348 4.192690 2.206290 2.361312 2.934981 23 H 3.278706 4.170793 2.199218 2.934986 2.341893 21 22 23 21 C 0.000000 22 H 1.095322 0.000000 23 H 1.094871 1.756186 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 -2.306538 -0.000010 0.307287 2 6 0 -0.425960 -0.774693 -0.824654 3 6 0 -0.425965 0.774743 -0.824605 4 1 0 -2.183616 -0.000023 1.397621 5 1 0 -0.407783 -1.189624 -1.836197 6 1 0 -0.407746 1.189738 -1.836120 7 1 0 -3.363632 -0.000024 0.028261 8 8 0 -1.690343 1.151199 -0.253596 9 8 0 -1.690307 -1.151198 -0.253608 10 6 0 0.799497 -1.291932 -0.028640 11 1 0 0.825407 -2.384885 -0.054558 12 6 0 2.027600 -0.668246 -0.668493 13 1 0 2.824648 -1.286789 -1.072658 14 6 0 2.027586 0.668343 -0.668431 15 1 0 2.824621 1.286942 -1.072537 16 6 0 0.799465 1.291941 -0.028523 17 1 0 0.825345 2.384896 -0.054340 18 6 0 0.703028 0.776620 1.431502 19 1 0 -0.202229 1.180558 1.897415 20 1 0 1.550861 1.170873 2.001139 21 6 0 0.703055 -0.776748 1.431434 22 1 0 -0.202187 -1.180755 1.897317 23 1 0 1.550908 -1.171020 2.001027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131411 1.1750490 1.0761503 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8684353953 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final exo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000144 0.000003 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501584 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008293474 0.000017092 -0.008081466 2 6 0.004553009 0.002811780 0.001488264 3 6 0.004549906 -0.002820128 0.001479816 4 1 0.001854687 -0.000005124 0.002540232 5 1 -0.000657809 -0.000475979 -0.000644289 6 1 -0.000656440 0.000478417 -0.000643114 7 1 0.002120465 -0.000004108 0.001998475 8 8 -0.002372897 0.005074508 0.000406725 9 8 -0.002377564 -0.005074063 0.000391154 10 6 -0.000829628 0.000363507 -0.001074455 11 1 0.000143606 0.000325189 0.000211805 12 6 0.002324343 0.003879679 0.000551679 13 1 -0.000592799 -0.000881178 -0.000163541 14 6 0.002320384 -0.003883780 0.000541749 15 1 -0.000591806 0.000882232 -0.000161214 16 6 -0.000830126 -0.000359742 -0.001075646 17 1 0.000143040 -0.000326009 0.000210618 18 6 -0.000492834 -0.000850538 0.001463117 19 1 0.000187171 0.000445214 -0.000569641 20 1 -0.000097605 0.000524112 0.000118430 21 6 -0.000492209 0.000846834 0.001465134 22 1 0.000186548 -0.000443784 -0.000570896 23 1 -0.000097968 -0.000524131 0.000117062 ------------------------------------------------------------------- Cartesian Forces: Max 0.008293474 RMS 0.002204948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079328 RMS 0.000929521 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.35D-03 DEPred=-4.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6643D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01257 0.01606 Eigenvalues --- 0.01845 0.01948 0.02879 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08426 0.08829 0.09164 0.10038 0.10241 Eigenvalues --- 0.11748 0.12067 0.12162 0.15553 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23702 0.24190 Eigenvalues --- 0.25243 0.25776 0.27141 0.27761 0.27793 Eigenvalues --- 0.29954 0.32054 0.32905 0.32923 0.32939 Eigenvalues --- 0.33107 0.33159 0.33250 0.33287 0.33675 Eigenvalues --- 0.34321 0.34970 0.36126 0.36216 0.36262 Eigenvalues --- 0.39320 0.39450 0.51659 RFO step: Lambda=-5.89339812D-04 EMin= 3.65405287D-03 Quartic linear search produced a step of 0.10721. Iteration 1 RMS(Cart)= 0.00884290 RMS(Int)= 0.00009006 Iteration 2 RMS(Cart)= 0.00007406 RMS(Int)= 0.00004046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07349 0.00228 -0.00050 0.00765 0.00714 2.08063 R2 2.06604 0.00158 -0.00138 0.00560 0.00422 2.07026 R3 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R4 2.68552 -0.00403 -0.00361 -0.01163 -0.01519 2.67033 R5 2.92801 0.00059 -0.00163 0.00648 0.00484 2.93285 R6 2.06639 0.00042 -0.00270 0.00223 -0.00047 2.06592 R7 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70172 R8 2.92933 -0.00012 -0.00074 0.00001 -0.00071 2.92862 R9 2.06639 0.00042 -0.00270 0.00223 -0.00047 2.06592 R10 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R11 2.92933 -0.00012 -0.00074 0.00001 -0.00071 2.92862 R12 2.06654 0.00032 -0.00275 0.00191 -0.00084 2.06570 R13 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R14 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R15 2.05384 -0.00001 0.00176 -0.00056 0.00119 2.05503 R16 2.52579 0.00265 -0.00110 0.00543 0.00432 2.53011 R17 2.05384 -0.00001 0.00176 -0.00056 0.00119 2.05503 R18 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R19 2.06654 0.00032 -0.00275 0.00191 -0.00084 2.06571 R20 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R21 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R22 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R23 2.93544 0.00055 0.00187 0.00089 0.00272 2.93816 R24 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R25 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 A1 1.94113 -0.00227 -0.00809 -0.02225 -0.03032 1.91081 A2 1.92157 0.00034 0.00102 0.00507 0.00603 1.92761 A3 1.92156 0.00034 0.00102 0.00508 0.00604 1.92760 A4 1.89497 0.00031 0.00230 0.00487 0.00702 1.90199 A5 1.89497 0.00031 0.00230 0.00487 0.00702 1.90199 A6 1.88853 0.00104 0.00195 0.00301 0.00489 1.89342 A7 1.96004 -0.00020 -0.00339 -0.00306 -0.00656 1.95348 A8 1.83579 -0.00054 -0.00008 -0.00258 -0.00270 1.83309 A9 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A10 1.85742 0.00069 0.00461 0.00817 0.01286 1.87028 A11 1.91269 0.00002 -0.00409 0.00250 -0.00177 1.91093 A12 1.98661 -0.00026 0.00382 -0.00704 -0.00322 1.98339 A13 1.96004 -0.00020 -0.00339 -0.00305 -0.00656 1.95348 A14 1.83578 -0.00054 -0.00008 -0.00258 -0.00270 1.83309 A15 1.91098 0.00026 -0.00038 0.00170 0.00130 1.91228 A16 1.85742 0.00069 0.00461 0.00816 0.01286 1.87028 A17 1.91268 0.00002 -0.00410 0.00250 -0.00176 1.91092 A18 1.98663 -0.00026 0.00382 -0.00704 -0.00323 1.98340 A19 1.90288 -0.00001 -0.00084 -0.00106 -0.00187 1.90101 A20 1.90288 -0.00001 -0.00084 -0.00106 -0.00187 1.90101 A21 1.91776 0.00023 -0.00109 0.00237 0.00129 1.91905 A22 1.86073 -0.00064 0.00165 -0.00655 -0.00491 1.85582 A23 1.90007 0.00008 -0.00078 0.00013 -0.00065 1.89942 A24 1.96198 0.00033 -0.00137 0.00450 0.00315 1.96512 A25 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A26 1.88643 0.00004 0.00134 -0.00072 0.00062 1.88705 A27 2.11293 0.00103 0.00353 0.00494 0.00846 2.12140 A28 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A29 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16539 A30 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16539 A31 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A32 2.11294 0.00103 0.00353 0.00494 0.00846 2.12140 A33 1.86072 -0.00064 0.00165 -0.00655 -0.00490 1.85581 A34 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A35 1.90008 0.00008 -0.00078 0.00012 -0.00066 1.89942 A36 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A37 1.88643 0.00004 0.00134 -0.00072 0.00062 1.88705 A38 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A39 1.90627 -0.00025 -0.00007 -0.00450 -0.00457 1.90170 A40 1.89854 0.00036 -0.00140 0.00606 0.00466 1.90321 A41 1.90937 0.00011 -0.00112 0.00218 0.00105 1.91043 A42 1.86073 0.00028 0.00018 0.00471 0.00489 1.86562 A43 1.94853 -0.00018 0.00132 -0.00535 -0.00405 1.94448 A44 1.93917 -0.00030 0.00106 -0.00286 -0.00181 1.93736 A45 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A46 1.90627 -0.00025 -0.00007 -0.00450 -0.00457 1.90170 A47 1.89854 0.00036 -0.00140 0.00606 0.00466 1.90321 A48 1.94853 -0.00018 0.00132 -0.00535 -0.00405 1.94448 A49 1.93917 -0.00030 0.00106 -0.00286 -0.00181 1.93736 A50 1.86074 0.00028 0.00018 0.00471 0.00489 1.86563 D1 1.77974 0.00102 0.00310 -0.00098 0.00216 1.78190 D2 -2.37460 -0.00137 -0.00477 -0.02216 -0.02702 -2.40162 D3 -0.32103 -0.00025 0.00012 -0.01205 -0.01197 -0.33300 D4 -1.77979 -0.00102 -0.00310 0.00099 -0.00214 -1.78193 D5 2.37457 0.00137 0.00477 0.02217 0.02703 2.40160 D6 0.32099 0.00025 -0.00012 0.01206 0.01198 0.33298 D7 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D8 2.01295 0.00041 0.00379 0.00671 0.01049 2.02344 D9 -2.12894 -0.00007 0.00809 -0.00230 0.00574 -2.12319 D10 -2.01304 -0.00041 -0.00379 -0.00667 -0.01044 -2.02348 D11 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D12 2.14125 -0.00048 0.00429 -0.00900 -0.00472 2.13653 D13 2.12887 0.00008 -0.00808 0.00234 -0.00571 2.12316 D14 -2.14133 0.00048 -0.00429 0.00903 0.00476 -2.13657 D15 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 D16 -0.19285 0.00002 0.00034 -0.00655 -0.00621 -0.19906 D17 -2.27564 0.00018 0.00207 -0.00568 -0.00349 -2.27913 D18 1.89896 -0.00016 0.00192 -0.01017 -0.00821 1.89075 D19 -3.10676 -0.00023 0.00130 -0.00230 -0.00102 -3.10777 D20 -0.97621 -0.00008 0.00004 0.00050 0.00052 -0.97569 D21 1.05495 -0.00034 0.00208 -0.00374 -0.00167 1.05328 D22 -0.94971 -0.00029 -0.00623 -0.00335 -0.00951 -0.95922 D23 1.18084 -0.00014 -0.00749 -0.00054 -0.00798 1.17287 D24 -3.07118 -0.00040 -0.00545 -0.00479 -0.01017 -3.08135 D25 1.12765 0.00043 -0.00069 0.00421 0.00352 1.13117 D26 -3.02498 0.00057 -0.00195 0.00702 0.00505 -3.01993 D27 -0.99382 0.00032 0.00009 0.00277 0.00286 -0.99096 D28 0.19293 -0.00002 -0.00034 0.00652 0.00618 0.19911 D29 2.27572 -0.00018 -0.00208 0.00565 0.00345 2.27917 D30 -1.89889 0.00016 -0.00193 0.01014 0.00818 -1.89071 D31 0.97625 0.00008 -0.00004 -0.00052 -0.00054 0.97571 D32 3.10679 0.00023 -0.00130 0.00228 0.00099 3.10779 D33 -1.05491 0.00034 -0.00208 0.00372 0.00165 -1.05327 D34 -1.18079 0.00014 0.00749 0.00052 0.00795 -1.17284 D35 0.94975 0.00029 0.00622 0.00332 0.00949 0.95924 D36 3.07123 0.00040 0.00545 0.00476 0.01014 3.08137 D37 3.02503 -0.00057 0.00195 -0.00704 -0.00508 3.01996 D38 -1.12761 -0.00043 0.00069 -0.00423 -0.00354 -1.13115 D39 0.99387 -0.00032 -0.00009 -0.00279 -0.00289 0.99099 D40 -2.12385 -0.00012 0.00019 -0.00558 -0.00538 -2.12923 D41 1.02836 0.00004 -0.00030 0.00065 0.00039 1.02875 D42 -0.02147 -0.00006 -0.00087 -0.00429 -0.00517 -0.02664 D43 3.13074 0.00010 -0.00135 0.00194 0.00060 3.13134 D44 2.11909 0.00010 -0.00039 -0.00198 -0.00239 2.11669 D45 -1.01189 0.00026 -0.00087 0.00425 0.00337 -1.00851 D46 -1.05393 0.00043 -0.00163 0.00342 0.00181 -1.05212 D47 1.08358 0.00012 -0.00075 -0.00468 -0.00542 1.07816 D48 3.10813 0.00051 -0.00135 0.00182 0.00047 3.10860 D49 3.11798 0.00014 0.00003 0.00046 0.00050 3.11848 D50 -1.02769 -0.00018 0.00091 -0.00765 -0.00673 -1.03442 D51 0.99686 0.00021 0.00030 -0.00114 -0.00084 0.99602 D52 0.96070 -0.00026 0.00062 -0.00462 -0.00399 0.95671 D53 3.09821 -0.00058 0.00150 -0.01273 -0.01123 3.08699 D54 -1.16042 -0.00019 0.00089 -0.00622 -0.00533 -1.16576 D55 3.13053 -0.00015 0.00057 -0.00639 -0.00580 3.12473 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.13053 0.00015 -0.00057 0.00640 0.00580 -3.12473 D59 -1.02836 -0.00004 0.00030 -0.00065 -0.00039 -1.02875 D60 -3.13073 -0.00010 0.00135 -0.00194 -0.00061 -3.13134 D61 1.01189 -0.00026 0.00087 -0.00425 -0.00338 1.00852 D62 2.12384 0.00012 -0.00019 0.00558 0.00538 2.12923 D63 0.02147 0.00006 0.00087 0.00429 0.00517 0.02664 D64 -2.11909 -0.00010 0.00039 0.00198 0.00240 -2.11669 D65 -1.08358 -0.00012 0.00075 0.00468 0.00542 -1.07816 D66 -3.10813 -0.00051 0.00135 -0.00183 -0.00047 -3.10860 D67 1.05393 -0.00043 0.00163 -0.00343 -0.00181 1.05212 D68 -3.09821 0.00058 -0.00150 0.01272 0.01122 -3.08699 D69 1.16044 0.00019 -0.00090 0.00621 0.00532 1.16576 D70 -0.96069 0.00026 -0.00062 0.00461 0.00399 -0.95670 D71 1.02769 0.00018 -0.00091 0.00764 0.00673 1.03442 D72 -0.99685 -0.00021 -0.00031 0.00113 0.00083 -0.99602 D73 -3.11797 -0.00014 -0.00003 -0.00046 -0.00051 -3.11848 D74 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D75 -2.11207 0.00036 -0.00002 0.00766 0.00764 -2.10443 D76 2.09641 0.00033 -0.00180 0.00715 0.00535 2.10175 D77 2.11205 -0.00036 0.00003 -0.00765 -0.00763 2.10442 D78 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.07472 -0.00003 -0.00177 -0.00051 -0.00229 -2.07700 D80 -2.09643 -0.00033 0.00180 -0.00714 -0.00534 -2.10176 D81 2.07470 0.00003 0.00177 0.00051 0.00230 2.07700 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.058846 0.001800 NO RMS Displacement 0.008857 0.001200 NO Predicted change in Energy=-3.405562D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.263942 -0.001728 0.366120 2 6 0 0.421543 0.776859 -0.795902 3 6 0 0.420704 -0.775139 -0.798019 4 1 0 2.124895 -0.003155 1.458325 5 1 0 0.410342 1.186473 -1.809442 6 1 0 0.409038 -1.181976 -1.812670 7 1 0 3.334627 -0.001984 0.134114 8 8 0 1.668962 -1.147327 -0.208675 9 8 0 1.670188 1.146090 -0.205513 10 6 0 -0.812565 1.295451 -0.015008 11 1 0 -0.836959 2.388043 -0.038828 12 6 0 -2.026608 0.671447 -0.673529 13 1 0 -2.825433 1.281617 -1.088467 14 6 0 -2.027328 -0.667430 -0.675346 15 1 0 -2.826808 -1.275613 -1.091938 16 6 0 -0.813956 -1.294524 -0.018523 17 1 0 -0.839523 -2.387021 -0.045310 18 6 0 -0.736222 -0.778967 1.445048 19 1 0 0.166759 -1.179515 1.915557 20 1 0 -1.588661 -1.171419 2.007587 21 6 0 -0.735389 0.775839 1.447160 22 1 0 0.168019 1.174139 1.918755 23 1 0 -1.587412 1.167674 2.010759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313207 0.000000 3 C 2.313203 1.551999 0.000000 4 H 1.101021 2.931104 2.931094 0.000000 5 H 3.095274 1.093239 2.207036 3.877268 0.000000 6 H 3.095284 2.207036 1.093239 3.877266 2.368452 7 H 1.095534 3.155564 3.155565 1.793597 3.706923 8 O 1.413077 2.367146 1.429685 2.072654 3.097290 9 O 1.413080 1.429686 2.367148 2.072651 2.039958 10 C 3.360480 1.549761 2.534048 3.533519 2.174252 11 H 3.935807 2.180116 3.487665 4.090461 2.476813 12 C 4.465742 2.453473 2.845600 4.715386 2.737567 13 H 5.446515 3.298974 3.853830 5.713364 3.316489 14 C 4.465737 2.845606 2.453469 4.715375 3.265787 15 H 5.446508 3.853837 3.298968 5.713348 4.129869 16 C 3.360466 2.534049 1.549761 3.533491 3.295701 17 H 3.935783 3.487665 2.180115 4.090416 4.176623 18 C 3.281641 2.963591 2.523854 2.964464 3.971054 19 H 2.861138 3.353256 2.755268 2.329631 4.419598 20 H 4.348004 3.961851 3.473616 3.931543 4.911760 21 C 3.281652 2.523850 2.963597 2.964486 3.476604 22 H 2.861158 2.755262 3.353265 2.329674 3.736084 23 H 4.348018 3.473613 3.961853 3.931570 4.311068 6 7 8 9 10 6 H 0.000000 7 H 3.706942 0.000000 8 O 2.039953 2.050306 0.000000 9 O 3.097312 2.050312 2.293419 0.000000 10 C 3.295687 4.347962 3.487499 2.494526 0.000000 11 H 4.176609 4.810849 4.336743 2.802859 1.093124 12 C 3.265760 5.463390 4.145029 3.756410 1.515563 13 H 4.129839 6.410045 5.183956 4.583511 2.281259 14 C 2.737543 5.463388 3.756414 4.145023 2.400958 15 H 3.316462 6.410040 4.583510 5.183952 3.439088 16 C 2.174246 4.347954 2.494536 3.487482 2.589978 17 H 2.476812 4.810834 2.802860 4.336724 3.682695 18 C 3.476603 4.346731 2.942007 3.495855 2.537873 19 H 3.736092 3.820407 2.601925 3.488219 3.288102 20 H 4.311065 5.395948 3.940116 4.570422 3.283088 21 C 3.971051 4.346738 3.495892 2.941974 1.553669 22 H 4.419604 3.820421 3.488265 2.601886 2.171566 23 H 4.911749 5.395958 4.570459 3.940087 2.172659 11 12 13 14 15 11 H 0.000000 12 C 2.182845 0.000000 13 H 2.505983 1.087476 0.000000 14 C 3.340367 1.338878 2.146259 0.000000 15 H 4.300106 2.146259 2.557233 1.087476 0.000000 16 C 3.682695 2.400957 3.439087 1.515563 2.281260 17 H 4.775069 3.340367 4.300107 2.182846 2.505985 18 C 3.498855 2.873528 3.876791 2.485049 3.324681 19 H 4.189814 3.865266 4.902504 3.433515 4.244491 20 H 4.174044 3.282733 4.139148 2.764880 3.339299 21 C 2.194921 2.485048 3.324680 2.873528 3.876790 22 H 2.513101 3.433514 4.244489 3.865266 4.902503 23 H 2.500657 2.764876 3.339294 3.282727 4.139140 16 17 18 19 20 16 C 0.000000 17 H 1.093124 0.000000 18 C 1.553668 2.194920 0.000000 19 H 2.171566 2.513100 1.094162 0.000000 20 H 2.172659 2.500656 1.094131 1.757850 0.000000 21 C 2.537873 3.498856 1.554807 2.203786 2.198629 22 H 3.288102 4.189814 2.203785 2.353656 2.931801 23 H 3.283084 4.174040 2.198628 2.931804 2.339096 21 22 23 21 C 0.000000 22 H 1.094162 0.000000 23 H 1.094131 1.757852 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 -2.286815 -0.000005 0.306227 2 6 0 -0.425758 -0.775987 -0.827460 3 6 0 -0.425761 0.776012 -0.827434 4 1 0 -2.165129 -0.000010 1.400503 5 1 0 -0.398234 -1.184196 -1.841255 6 1 0 -0.398216 1.184256 -1.841214 7 1 0 -3.353682 -0.000010 0.057248 8 8 0 -1.683431 1.146709 -0.257477 9 8 0 -1.683411 -1.146710 -0.257480 10 6 0 0.796088 -1.294987 -0.027779 11 1 0 0.821474 -2.387532 -0.052707 12 6 0 2.020081 -0.669415 -0.666083 13 1 0 2.825739 -1.278579 -1.069120 14 6 0 2.020074 0.669463 -0.666052 15 1 0 2.825724 1.278654 -1.069062 16 6 0 0.796072 1.294991 -0.027720 17 1 0 0.821444 2.387537 -0.052599 18 6 0 0.695400 0.777372 1.433724 19 1 0 -0.215164 1.176780 1.890384 20 1 0 1.538577 1.169511 2.010266 21 6 0 0.695411 -0.777435 1.433690 22 1 0 -0.215146 -1.176876 1.890333 23 1 0 1.538598 -1.169585 2.010210 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115856 1.1829918 1.0837110 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1184115748 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final exo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000702 0.000002 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850698 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246417 0.000001227 -0.000592159 2 6 0.000801435 0.001277068 0.000998394 3 6 0.000800011 -0.001280587 0.000993982 4 1 -0.000046036 -0.000001289 0.000847699 5 1 0.000140236 0.000279578 -0.000613042 6 1 0.000140149 -0.000277864 -0.000614078 7 1 0.000855571 -0.000000277 0.000019647 8 8 -0.000548976 0.001236842 -0.000672689 9 8 -0.000549394 -0.001235167 -0.000677020 10 6 -0.001101044 -0.000591755 -0.000433313 11 1 0.000146864 0.000595725 0.000174732 12 6 -0.000025695 0.001061059 0.000234092 13 1 0.000181781 -0.000434774 0.000045211 14 6 -0.000026771 -0.001061672 0.000231414 15 1 0.000182272 0.000434440 0.000046444 16 6 -0.001100213 0.000593838 -0.000431836 17 1 0.000146132 -0.000596277 0.000173057 18 6 -0.000135066 0.000257238 -0.000113921 19 1 0.000328198 -0.000112469 0.000197075 20 1 -0.000314344 0.000006841 0.000051852 21 6 -0.000135649 -0.000256945 -0.000114988 22 1 0.000328342 0.000111751 0.000197475 23 1 -0.000314221 -0.000006530 0.000051973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280587 RMS 0.000561580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845663 RMS 0.000280342 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5460D-01 Trust test= 1.03D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01275 0.01609 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04182 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06884 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08452 0.08766 0.08869 0.10193 0.10268 Eigenvalues --- 0.11828 0.12032 0.12236 0.14974 0.15985 Eigenvalues --- 0.16309 0.19024 0.20753 0.23679 0.24185 Eigenvalues --- 0.25475 0.25786 0.27272 0.27767 0.27804 Eigenvalues --- 0.30067 0.32582 0.32905 0.32936 0.32939 Eigenvalues --- 0.33106 0.33159 0.33251 0.33287 0.33672 Eigenvalues --- 0.34268 0.35728 0.36089 0.36216 0.36760 Eigenvalues --- 0.38158 0.39301 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.61218107D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03238 -0.03238 Iteration 1 RMS(Cart)= 0.00477081 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08063 0.00085 0.00023 0.00285 0.00308 2.08371 R2 2.07026 0.00083 0.00014 0.00261 0.00275 2.07301 R3 2.67033 -0.00014 -0.00049 -0.00131 -0.00180 2.66853 R4 2.67033 -0.00014 -0.00049 -0.00131 -0.00180 2.66853 R5 2.93285 0.00083 0.00016 0.00308 0.00324 2.93609 R6 2.06592 0.00067 -0.00002 0.00185 0.00183 2.06776 R7 2.70172 -0.00043 -0.00048 -0.00190 -0.00238 2.69933 R8 2.92862 0.00081 -0.00002 0.00291 0.00289 2.93151 R9 2.06592 0.00067 -0.00002 0.00185 0.00183 2.06776 R10 2.70171 -0.00043 -0.00048 -0.00190 -0.00238 2.69933 R11 2.92862 0.00081 -0.00002 0.00291 0.00289 2.93151 R12 2.06570 0.00059 -0.00003 0.00157 0.00154 2.06725 R13 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R14 2.93601 0.00016 0.00014 0.00070 0.00084 2.93685 R15 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R16 2.53011 0.00052 0.00014 0.00124 0.00138 2.53150 R17 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R18 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R19 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R20 2.93601 0.00016 0.00014 0.00070 0.00085 2.93685 R21 2.06767 0.00040 -0.00007 0.00097 0.00090 2.06857 R22 2.06761 0.00027 -0.00005 0.00062 0.00058 2.06818 R23 2.93816 -0.00004 0.00009 -0.00017 -0.00008 2.93808 R24 2.06767 0.00040 -0.00007 0.00097 0.00090 2.06857 R25 2.06761 0.00027 -0.00005 0.00062 0.00058 2.06818 A1 1.91081 -0.00014 -0.00098 -0.00276 -0.00374 1.90708 A2 1.92761 0.00015 0.00020 0.00037 0.00056 1.92817 A3 1.92760 0.00015 0.00020 0.00037 0.00057 1.92816 A4 1.90199 0.00033 0.00023 0.00254 0.00276 1.90475 A5 1.90199 0.00033 0.00023 0.00254 0.00276 1.90475 A6 1.89342 -0.00080 0.00016 -0.00298 -0.00282 1.89060 A7 1.95348 0.00016 -0.00021 -0.00115 -0.00137 1.95211 A8 1.83309 -0.00040 -0.00009 -0.00170 -0.00179 1.83130 A9 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A10 1.87028 -0.00019 0.00042 -0.00149 -0.00108 1.86920 A11 1.91093 -0.00011 -0.00006 -0.00092 -0.00098 1.90994 A12 1.98339 0.00070 -0.00010 0.00578 0.00567 1.98906 A13 1.95348 0.00016 -0.00021 -0.00115 -0.00137 1.95211 A14 1.83309 -0.00040 -0.00009 -0.00170 -0.00179 1.83130 A15 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A16 1.87028 -0.00019 0.00042 -0.00149 -0.00108 1.86920 A17 1.91092 -0.00011 -0.00006 -0.00092 -0.00098 1.90994 A18 1.98340 0.00070 -0.00010 0.00577 0.00567 1.98907 A19 1.90101 0.00083 -0.00006 0.00361 0.00355 1.90456 A20 1.90101 0.00083 -0.00006 0.00361 0.00355 1.90456 A21 1.91905 -0.00010 0.00004 -0.00033 -0.00028 1.91876 A22 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85581 A23 1.89942 0.00021 -0.00002 0.00134 0.00132 1.90074 A24 1.96512 0.00014 0.00010 0.00198 0.00209 1.96721 A25 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A26 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A27 2.12140 0.00024 0.00027 0.00223 0.00250 2.12390 A28 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A29 2.16539 -0.00029 -0.00035 -0.00257 -0.00292 2.16247 A30 2.16539 -0.00029 -0.00035 -0.00257 -0.00292 2.16247 A31 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A32 2.12140 0.00024 0.00027 0.00222 0.00250 2.12390 A33 1.85581 0.00006 -0.00016 0.00015 -0.00001 1.85580 A34 1.91905 -0.00010 0.00004 -0.00033 -0.00028 1.91876 A35 1.89942 0.00021 -0.00002 0.00134 0.00132 1.90074 A36 1.96512 0.00014 0.00010 0.00198 0.00208 1.96721 A37 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A38 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A39 1.90170 0.00003 -0.00015 0.00083 0.00068 1.90238 A40 1.90321 -0.00006 0.00015 -0.00101 -0.00086 1.90235 A41 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A42 1.86562 0.00006 0.00016 0.00102 0.00117 1.86680 A43 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94468 A44 1.93736 -0.00005 -0.00006 -0.00150 -0.00156 1.93580 A45 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A46 1.90170 0.00003 -0.00015 0.00083 0.00068 1.90238 A47 1.90321 -0.00006 0.00015 -0.00101 -0.00086 1.90234 A48 1.94448 -0.00007 -0.00013 0.00033 0.00019 1.94468 A49 1.93736 -0.00005 -0.00006 -0.00150 -0.00155 1.93580 A50 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 D1 1.78190 -0.00009 0.00007 0.00108 0.00116 1.78306 D2 -2.40162 0.00004 -0.00087 -0.00048 -0.00135 -2.40298 D3 -0.33300 0.00015 -0.00039 0.00230 0.00191 -0.33109 D4 -1.78193 0.00009 -0.00007 -0.00107 -0.00114 -1.78307 D5 2.40160 -0.00004 0.00088 0.00049 0.00137 2.40297 D6 0.33298 -0.00015 0.00039 -0.00229 -0.00190 0.33108 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.02344 -0.00038 0.00034 -0.00331 -0.00297 2.02047 D9 -2.12319 0.00013 0.00019 0.00229 0.00248 -2.12072 D10 -2.02348 0.00038 -0.00034 0.00334 0.00300 -2.02049 D11 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 D12 2.13653 0.00051 -0.00015 0.00562 0.00546 2.14199 D13 2.12316 -0.00013 -0.00018 -0.00227 -0.00246 2.12070 D14 -2.13657 -0.00051 0.00015 -0.00559 -0.00544 -2.14201 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 -0.19906 0.00000 -0.00020 0.00100 0.00080 -0.19826 D17 -2.27913 0.00010 -0.00011 0.00390 0.00379 -2.27534 D18 1.89075 -0.00006 -0.00027 0.00250 0.00223 1.89298 D19 -3.10777 -0.00013 -0.00003 -0.00207 -0.00211 -3.10988 D20 -0.97569 0.00001 0.00002 0.00023 0.00025 -0.97544 D21 1.05328 -0.00015 -0.00005 -0.00094 -0.00100 1.05229 D22 -0.95922 -0.00010 -0.00031 -0.00444 -0.00475 -0.96397 D23 1.17287 0.00005 -0.00026 -0.00214 -0.00240 1.17046 D24 -3.08135 -0.00011 -0.00033 -0.00332 -0.00364 -3.08499 D25 1.13117 0.00004 0.00011 -0.00320 -0.00309 1.12808 D26 -3.01993 0.00018 0.00016 -0.00090 -0.00074 -3.02067 D27 -0.99096 0.00002 0.00009 -0.00207 -0.00198 -0.99294 D28 0.19911 0.00000 0.00020 -0.00102 -0.00083 0.19828 D29 2.27917 -0.00010 0.00011 -0.00392 -0.00381 2.27536 D30 -1.89071 0.00006 0.00026 -0.00252 -0.00225 -1.89296 D31 0.97571 -0.00001 -0.00002 -0.00024 -0.00026 0.97545 D32 3.10779 0.00013 0.00003 0.00206 0.00209 3.10988 D33 -1.05327 0.00015 0.00005 0.00093 0.00099 -1.05228 D34 -1.17284 -0.00005 0.00026 0.00213 0.00239 -1.17046 D35 0.95924 0.00010 0.00031 0.00443 0.00474 0.96398 D36 3.08137 0.00011 0.00033 0.00330 0.00363 3.08500 D37 3.01996 -0.00018 -0.00016 0.00088 0.00072 3.02068 D38 -1.13115 -0.00004 -0.00011 0.00319 0.00307 -1.12807 D39 0.99099 -0.00002 -0.00009 0.00206 0.00196 0.99295 D40 -2.12923 0.00008 -0.00017 0.00150 0.00133 -2.12790 D41 1.02875 0.00011 0.00001 0.00031 0.00032 1.02907 D42 -0.02664 0.00007 -0.00017 0.00236 0.00219 -0.02445 D43 3.13134 0.00010 0.00002 0.00116 0.00118 3.13253 D44 2.11669 -0.00006 -0.00008 0.00068 0.00060 2.11729 D45 -1.00851 -0.00003 0.00011 -0.00052 -0.00041 -1.00893 D46 -1.05212 0.00000 0.00006 0.00040 0.00046 -1.05166 D47 1.07816 -0.00001 -0.00018 0.00155 0.00137 1.07953 D48 3.10860 0.00005 0.00002 0.00266 0.00267 3.11127 D49 3.11848 0.00002 0.00002 0.00084 0.00086 3.11934 D50 -1.03442 0.00001 -0.00022 0.00198 0.00177 -1.03265 D51 0.99602 0.00006 -0.00003 0.00309 0.00307 0.99909 D52 0.95671 0.00004 -0.00013 0.00041 0.00028 0.95698 D53 3.08699 0.00003 -0.00036 0.00155 0.00119 3.08817 D54 -1.16576 0.00009 -0.00017 0.00266 0.00249 -1.16327 D55 3.12473 -0.00002 -0.00019 0.00128 0.00109 3.12583 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.12473 0.00002 0.00019 -0.00128 -0.00109 -3.12583 D59 -1.02875 -0.00011 -0.00001 -0.00031 -0.00032 -1.02907 D60 -3.13134 -0.00010 -0.00002 -0.00116 -0.00118 -3.13252 D61 1.00852 0.00003 -0.00011 0.00052 0.00041 1.00893 D62 2.12923 -0.00008 0.00017 -0.00150 -0.00133 2.12790 D63 0.02664 -0.00007 0.00017 -0.00236 -0.00219 0.02445 D64 -2.11669 0.00006 0.00008 -0.00067 -0.00060 -2.11729 D65 -1.07816 0.00001 0.00018 -0.00155 -0.00137 -1.07953 D66 -3.10860 -0.00005 -0.00002 -0.00266 -0.00268 -3.11128 D67 1.05212 0.00000 -0.00006 -0.00041 -0.00046 1.05166 D68 -3.08699 -0.00003 0.00036 -0.00155 -0.00119 -3.08818 D69 1.16576 -0.00009 0.00017 -0.00267 -0.00249 1.16327 D70 -0.95670 -0.00004 0.00013 -0.00041 -0.00028 -0.95698 D71 1.03442 -0.00001 0.00022 -0.00199 -0.00177 1.03265 D72 -0.99602 -0.00006 0.00003 -0.00310 -0.00307 -0.99909 D73 -3.11848 -0.00002 -0.00002 -0.00084 -0.00086 -3.11934 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10443 -0.00005 0.00025 -0.00148 -0.00123 -2.10566 D76 2.10175 -0.00005 0.00017 -0.00198 -0.00180 2.09995 D77 2.10442 0.00005 -0.00025 0.00148 0.00123 2.10566 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.07700 0.00000 -0.00007 -0.00050 -0.00057 -2.07758 D80 -2.10176 0.00005 -0.00017 0.00198 0.00181 -2.09995 D81 2.07700 0.00000 0.00007 0.00051 0.00058 2.07758 D82 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.027465 0.001800 NO RMS Displacement 0.004768 0.001200 NO Predicted change in Energy=-3.087663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.271820 -0.001717 0.359766 2 6 0 0.422940 0.777711 -0.793609 3 6 0 0.422101 -0.776002 -0.795723 4 1 0 2.139428 -0.003141 1.454440 5 1 0 0.410511 1.186299 -1.808594 6 1 0 0.409222 -1.181814 -1.811817 7 1 0 3.343335 -0.001973 0.124736 8 8 0 1.672301 -1.145386 -0.211810 9 8 0 1.673531 1.144155 -0.208678 10 6 0 -0.813585 1.296142 -0.013397 11 1 0 -0.836958 2.389613 -0.035351 12 6 0 -2.025969 0.671814 -0.673118 13 1 0 -2.825013 1.279095 -1.090644 14 6 0 -2.026691 -0.667795 -0.674939 15 1 0 -2.826388 -1.273078 -1.094112 16 6 0 -0.814981 -1.295220 -0.016918 17 1 0 -0.839532 -2.388601 -0.041844 18 6 0 -0.741405 -0.778949 1.447092 19 1 0 0.159970 -1.179875 1.921454 20 1 0 -1.597205 -1.169913 2.006145 21 6 0 -0.740567 0.775815 1.449205 22 1 0 0.161238 1.174478 1.924652 23 1 0 -1.595948 1.166179 2.009319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314332 0.000000 3 C 2.314331 1.553714 0.000000 4 H 1.102652 2.934243 2.934240 0.000000 5 H 3.094776 1.094210 2.208318 3.879603 0.000000 6 H 3.094781 2.208319 1.094210 3.879603 2.368115 7 H 1.096988 3.159108 3.159109 1.793741 3.708263 8 O 1.412126 2.365945 1.428425 2.073481 3.094930 9 O 1.412127 1.428426 2.365946 2.073478 2.038805 10 C 3.367998 1.551289 2.536284 3.544428 2.175594 11 H 3.941964 2.181864 3.490633 4.099223 2.479624 12 C 4.471184 2.454158 2.846797 4.725739 2.736866 13 H 5.451777 3.299821 3.854108 5.724269 3.315520 14 C 4.471182 2.846799 2.454156 4.725735 3.265393 15 H 5.451774 3.854111 3.299818 5.724263 4.127533 16 C 3.367993 2.536284 1.551289 3.544417 3.296949 17 H 3.941955 3.490633 2.181863 4.099206 4.178986 18 C 3.296345 2.966416 2.526653 2.983476 3.973487 19 H 2.878686 3.357508 2.759507 2.349694 4.424343 20 H 4.364012 3.963943 3.476095 3.953248 4.912728 21 C 3.296348 2.526651 2.966418 2.983483 3.479473 22 H 2.878691 2.759503 3.357509 2.349707 3.741578 23 H 4.364016 3.476093 3.963944 3.953256 4.313089 6 7 8 9 10 6 H 0.000000 7 H 3.708271 0.000000 8 O 2.038803 2.052562 0.000000 9 O 3.094941 2.052565 2.289544 0.000000 10 C 3.296943 4.357082 3.489994 2.499395 0.000000 11 H 4.178981 4.818730 4.338634 2.807804 1.093941 12 C 3.265383 5.469916 4.146351 3.758339 1.514891 13 H 4.127522 6.416135 5.184235 4.586171 2.281796 14 C 2.736856 5.469916 3.758341 4.146348 2.401315 15 H 3.315509 6.416134 4.586171 5.184233 3.438054 16 C 2.175591 4.357079 2.499401 3.489987 2.591365 17 H 2.479622 4.818725 2.807806 4.338627 3.684944 18 C 3.479472 4.363188 2.951645 3.503115 2.538551 19 H 3.741582 3.840503 2.615177 3.497062 3.289698 20 H 4.313088 5.414123 3.950899 4.577998 3.282383 21 C 3.973485 4.363190 3.503130 2.951630 1.554116 22 H 4.424343 3.840505 3.497078 2.615157 2.172813 23 H 4.912724 5.414125 4.578013 3.950884 2.172639 11 12 13 14 15 11 H 0.000000 12 C 2.184337 0.000000 13 H 2.509831 1.087009 0.000000 14 C 3.342496 1.339610 2.144880 0.000000 15 H 4.300478 2.144880 2.552176 1.087009 0.000000 16 C 3.684944 2.401315 3.438054 1.514891 2.281797 17 H 4.778219 3.342496 4.300478 2.184337 2.509832 18 C 3.499507 2.872301 3.875186 2.483411 3.324009 19 H 4.190966 3.865085 4.901978 3.432924 4.245074 20 H 4.173237 3.279367 4.134640 2.761302 3.336634 21 C 2.194890 2.483411 3.324009 2.872300 3.875186 22 H 2.512879 3.432923 4.245074 3.865085 4.901977 23 H 2.500706 2.761301 3.336633 3.279366 4.134639 16 17 18 19 20 16 C 0.000000 17 H 1.093941 0.000000 18 C 1.554115 2.194890 0.000000 19 H 2.172813 2.512879 1.094640 0.000000 20 H 2.172639 2.500707 1.094435 1.759243 0.000000 21 C 2.538550 3.499507 1.554765 2.204248 2.197696 22 H 3.289697 4.190965 2.204247 2.354356 2.931712 23 H 3.282381 4.173236 2.197695 2.931712 2.336094 21 22 23 21 C 0.000000 22 H 1.094640 0.000000 23 H 1.094435 1.759244 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 -2.293036 -0.000002 0.307572 2 6 0 -0.429408 -0.776852 -0.823592 3 6 0 -0.429409 0.776863 -0.823581 4 1 0 -2.174379 -0.000005 1.403821 5 1 0 -0.404026 -1.184044 -1.838897 6 1 0 -0.404018 1.184071 -1.838879 7 1 0 -3.361520 -0.000004 0.059127 8 8 0 -1.687036 1.144772 -0.254885 9 8 0 -1.687028 -1.144772 -0.254886 10 6 0 0.797528 -1.295682 -0.028644 11 1 0 0.821785 -2.389109 -0.051792 12 6 0 2.017739 -0.669796 -0.672263 13 1 0 2.822293 -1.276073 -1.080564 14 6 0 2.017737 0.669814 -0.672251 15 1 0 2.822288 1.276103 -1.080541 16 6 0 0.797523 1.295683 -0.028620 17 1 0 0.821774 2.389111 -0.051748 18 6 0 0.705886 0.777370 1.433648 19 1 0 -0.201588 1.177159 1.897217 20 1 0 1.554393 1.168031 2.003919 21 6 0 0.705889 -0.777395 1.433634 22 1 0 -0.201583 -1.177197 1.897194 23 1 0 1.554398 -1.168063 2.003896 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116356 1.1797025 1.0812134 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7336640959 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final exo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000005 -0.001496 0.000001 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876175 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041758 -0.000000543 0.000591919 2 6 0.000172413 0.000355263 0.000059838 3 6 0.000172028 -0.000355434 0.000058527 4 1 -0.000147035 -0.000000106 0.000008481 5 1 0.000001523 0.000108248 -0.000044090 6 1 0.000001505 -0.000107944 -0.000044506 7 1 -0.000111341 0.000000520 -0.000264520 8 8 -0.000257812 -0.000255412 -0.000152568 9 8 -0.000257224 0.000255609 -0.000152493 10 6 -0.000160699 -0.000128433 -0.000057375 11 1 0.000026767 0.000068797 0.000038557 12 6 0.000081092 -0.000003740 0.000007636 13 1 0.000059799 -0.000053750 0.000022712 14 6 0.000081099 0.000003618 0.000007715 15 1 0.000059850 0.000053608 0.000022887 16 6 -0.000160410 0.000128587 -0.000057181 17 1 0.000026644 -0.000068910 0.000038410 18 6 0.000080772 0.000173764 -0.000137475 19 1 0.000132410 -0.000009032 0.000079575 20 1 -0.000028046 -0.000071021 0.000016091 21 6 0.000080405 -0.000173517 -0.000138212 22 1 0.000132417 0.000008775 0.000079688 23 1 -0.000027914 0.000071053 0.000016387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591919 RMS 0.000143241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327508 RMS 0.000089156 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.55D-05 DEPred=-3.09D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6088D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01277 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04521 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05725 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08119 Eigenvalues --- 0.08173 0.08872 0.09504 0.10262 0.10295 Eigenvalues --- 0.11817 0.11997 0.12222 0.14571 0.15987 Eigenvalues --- 0.16330 0.19028 0.21024 0.23979 0.24198 Eigenvalues --- 0.25493 0.25788 0.27743 0.27807 0.28314 Eigenvalues --- 0.30263 0.32510 0.32905 0.32939 0.32941 Eigenvalues --- 0.33055 0.33144 0.33159 0.33287 0.33463 Eigenvalues --- 0.33825 0.35224 0.36080 0.36216 0.36236 Eigenvalues --- 0.38255 0.39303 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81690090D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84459 0.16918 -0.01377 Iteration 1 RMS(Cart)= 0.00207217 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08371 0.00003 -0.00038 0.00056 0.00018 2.08389 R2 2.07301 -0.00005 -0.00037 0.00036 0.00000 2.07300 R3 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R4 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R5 2.93609 0.00033 -0.00044 0.00217 0.00173 2.93783 R6 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R7 2.69933 -0.00031 0.00017 -0.00079 -0.00062 2.69871 R8 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R9 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R10 2.69933 -0.00031 0.00017 -0.00079 -0.00062 2.69871 R11 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R12 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R13 2.86273 -0.00009 0.00011 -0.00053 -0.00042 2.86231 R14 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R15 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R16 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R17 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R18 2.86273 -0.00009 0.00011 -0.00053 -0.00042 2.86231 R19 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R20 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R21 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R22 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R23 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R24 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R25 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 A1 1.90708 0.00021 0.00016 0.00148 0.00164 1.90872 A2 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A3 1.92816 -0.00003 0.00000 0.00036 0.00035 1.92852 A4 1.90475 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A5 1.90475 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A6 1.89060 0.00017 0.00051 -0.00056 -0.00006 1.89054 A7 1.95211 0.00000 0.00012 0.00083 0.00095 1.95306 A8 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A9 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A10 1.86920 0.00004 0.00035 -0.00003 0.00032 1.86952 A11 1.90994 0.00006 0.00013 0.00026 0.00038 1.91033 A12 1.98906 -0.00018 -0.00093 -0.00030 -0.00122 1.98784 A13 1.95211 0.00000 0.00012 0.00083 0.00095 1.95307 A14 1.83130 0.00009 0.00024 -0.00039 -0.00015 1.83114 A15 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A16 1.86920 0.00004 0.00034 -0.00003 0.00032 1.86952 A17 1.90994 0.00006 0.00013 0.00026 0.00039 1.91033 A18 1.98907 -0.00018 -0.00092 -0.00030 -0.00123 1.98784 A19 1.90456 -0.00019 -0.00058 0.00032 -0.00026 1.90430 A20 1.90456 -0.00019 -0.00058 0.00032 -0.00026 1.90430 A21 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A22 1.85581 0.00003 -0.00007 0.00048 0.00041 1.85622 A23 1.90074 -0.00011 -0.00021 -0.00088 -0.00109 1.89965 A24 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A25 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A26 1.88543 0.00005 0.00026 0.00041 0.00067 1.88609 A27 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16223 A30 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16223 A31 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A32 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A33 1.85580 0.00003 -0.00007 0.00048 0.00042 1.85622 A34 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A35 1.90074 -0.00011 -0.00021 -0.00088 -0.00109 1.89965 A36 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A37 1.88543 0.00005 0.00026 0.00041 0.00067 1.88609 A38 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A39 1.90238 0.00002 -0.00017 0.00037 0.00020 1.90258 A40 1.90235 -0.00004 0.00020 -0.00051 -0.00031 1.90204 A41 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A42 1.86680 0.00000 -0.00012 0.00008 -0.00003 1.86676 A43 1.94468 -0.00001 -0.00009 -0.00025 -0.00034 1.94434 A44 1.93580 -0.00001 0.00022 0.00017 0.00038 1.93619 A45 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A46 1.90238 0.00002 -0.00017 0.00037 0.00020 1.90258 A47 1.90234 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A48 1.94468 -0.00001 -0.00009 -0.00025 -0.00034 1.94434 A49 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A50 1.86680 0.00000 -0.00011 0.00008 -0.00003 1.86676 D1 1.78306 -0.00003 -0.00015 -0.00158 -0.00173 1.78133 D2 -2.40298 0.00011 -0.00016 -0.00007 -0.00023 -2.40321 D3 -0.33109 -0.00008 -0.00046 -0.00188 -0.00234 -0.33343 D4 -1.78307 0.00003 0.00015 0.00159 0.00173 -1.78134 D5 2.40297 -0.00011 0.00016 0.00007 0.00024 2.40320 D6 0.33108 0.00008 0.00046 0.00189 0.00235 0.33342 D7 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D8 2.02047 0.00011 0.00061 0.00015 0.00076 2.02123 D9 -2.12072 -0.00007 -0.00031 -0.00063 -0.00094 -2.12165 D10 -2.02049 -0.00011 -0.00061 -0.00014 -0.00075 -2.02124 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.14199 -0.00017 -0.00091 -0.00078 -0.00169 2.14030 D13 2.12070 0.00007 0.00030 0.00064 0.00094 2.12164 D14 -2.14201 0.00017 0.00091 0.00079 0.00170 -2.14031 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19826 -0.00003 -0.00021 -0.00116 -0.00137 -0.19963 D17 -2.27534 -0.00010 -0.00064 -0.00191 -0.00254 -2.27789 D18 1.89298 -0.00010 -0.00046 -0.00202 -0.00248 1.89049 D19 -3.10988 -0.00003 0.00031 -0.00083 -0.00051 -3.11039 D20 -0.97544 0.00003 -0.00003 0.00028 0.00025 -0.97519 D21 1.05229 0.00005 0.00013 0.00058 0.00071 1.05299 D22 -0.96397 0.00000 0.00061 0.00015 0.00076 -0.96322 D23 1.17046 0.00006 0.00026 0.00126 0.00152 1.17198 D24 -3.08499 0.00008 0.00043 0.00155 0.00198 -3.08302 D25 1.12808 -0.00001 0.00053 0.00010 0.00063 1.12871 D26 -3.02067 0.00005 0.00018 0.00121 0.00139 -3.01928 D27 -0.99294 0.00006 0.00035 0.00150 0.00185 -0.99109 D28 0.19828 0.00003 0.00021 0.00115 0.00137 0.19964 D29 2.27536 0.00010 0.00064 0.00190 0.00254 2.27790 D30 -1.89296 0.00010 0.00046 0.00201 0.00248 -1.89048 D31 0.97545 -0.00003 0.00003 -0.00029 -0.00025 0.97520 D32 3.10988 0.00003 -0.00031 0.00082 0.00051 3.11039 D33 -1.05228 -0.00005 -0.00013 -0.00058 -0.00071 -1.05299 D34 -1.17046 -0.00006 -0.00026 -0.00126 -0.00152 -1.17198 D35 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D36 3.08500 -0.00008 -0.00042 -0.00155 -0.00198 3.08302 D37 3.02068 -0.00005 -0.00018 -0.00121 -0.00139 3.01928 D38 -1.12807 0.00001 -0.00053 -0.00010 -0.00063 -1.12870 D39 0.99295 -0.00006 -0.00034 -0.00151 -0.00185 0.99110 D40 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D41 1.02907 0.00000 -0.00004 0.00000 -0.00004 1.02903 D42 -0.02445 0.00001 -0.00041 0.00107 0.00066 -0.02378 D43 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D44 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D45 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D46 -1.05166 -0.00008 -0.00005 -0.00088 -0.00092 -1.05258 D47 1.07953 -0.00006 -0.00029 -0.00087 -0.00116 1.07837 D48 3.11127 -0.00006 -0.00041 -0.00085 -0.00126 3.11002 D49 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D50 -1.03265 0.00002 -0.00037 0.00027 -0.00009 -1.03275 D51 0.99909 0.00001 -0.00049 0.00030 -0.00019 0.99890 D52 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D53 3.08817 -0.00005 -0.00034 -0.00054 -0.00088 3.08729 D54 -1.16327 -0.00006 -0.00046 -0.00052 -0.00098 -1.16425 D55 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D59 -1.02907 0.00000 0.00004 0.00000 0.00004 -1.02903 D60 -3.13252 -0.00003 0.00018 -0.00057 -0.00039 -3.13291 D61 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D62 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D63 0.02445 -0.00001 0.00041 -0.00107 -0.00066 0.02379 D64 -2.11729 -0.00006 0.00013 -0.00108 -0.00096 -2.11825 D65 -1.07953 0.00006 0.00029 0.00087 0.00116 -1.07837 D66 -3.11128 0.00006 0.00041 0.00085 0.00126 -3.11002 D67 1.05166 0.00008 0.00005 0.00088 0.00092 1.05258 D68 -3.08818 0.00005 0.00034 0.00055 0.00088 -3.08729 D69 1.16327 0.00006 0.00046 0.00052 0.00098 1.16425 D70 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95633 D71 1.03265 -0.00002 0.00037 -0.00027 0.00010 1.03275 D72 -0.99909 -0.00001 0.00049 -0.00030 0.00019 -0.99890 D73 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10566 -0.00004 0.00030 -0.00039 -0.00009 -2.10575 D76 2.09995 -0.00003 0.00035 -0.00044 -0.00008 2.09987 D77 2.10566 0.00004 -0.00030 0.00039 0.00009 2.10575 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 D80 -2.09995 0.00003 -0.00035 0.00044 0.00008 -2.09987 D81 2.07758 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012771 0.001800 NO RMS Displacement 0.002073 0.001200 NO Predicted change in Energy=-3.867408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.268402 -0.001719 0.362608 2 6 0 0.422584 0.778171 -0.794753 3 6 0 0.421745 -0.776459 -0.796868 4 1 0 2.132670 -0.003138 1.456971 5 1 0 0.410822 1.187787 -1.809504 6 1 0 0.409536 -1.183300 -1.812730 7 1 0 3.340242 -0.001978 0.129076 8 8 0 1.670883 -1.145547 -0.211299 9 8 0 1.672115 1.144315 -0.208174 10 6 0 -0.813722 1.296174 -0.014188 11 1 0 -0.836972 2.389789 -0.035600 12 6 0 -2.026330 0.671770 -0.672920 13 1 0 -2.825591 1.278757 -1.090125 14 6 0 -2.027052 -0.667751 -0.674740 15 1 0 -2.826966 -1.272739 -1.093593 16 6 0 -0.815119 -1.295250 -0.017711 17 1 0 -0.839547 -2.388777 -0.042096 18 6 0 -0.739028 -0.778872 1.446078 19 1 0 0.163428 -1.179534 1.919132 20 1 0 -1.593854 -1.170263 2.006495 21 6 0 -0.738191 0.775737 1.448191 22 1 0 0.164696 1.174139 1.922332 23 1 0 -1.592596 1.166524 2.009671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314034 0.000000 3 C 2.314033 1.554632 0.000000 4 H 1.102749 2.933445 2.933443 0.000000 5 H 3.095738 1.094369 2.209935 3.879809 0.000000 6 H 3.095740 2.209935 1.094369 3.879809 2.371089 7 H 1.096986 3.158293 3.158293 1.794864 3.708791 8 O 1.412353 2.366296 1.428098 2.073999 3.096201 9 O 1.412354 1.428098 2.366297 2.073998 2.038874 10 C 3.365411 1.551149 2.536686 3.540304 2.175871 11 H 3.939698 2.181767 3.491279 4.095441 2.479623 12 C 4.468850 2.454250 2.847069 4.721146 2.738212 13 H 5.449661 3.299768 3.854232 5.719729 3.316647 14 C 4.468849 2.847070 2.454249 4.721143 3.267099 15 H 5.449659 3.854233 3.299767 5.719725 4.129163 16 C 3.365407 2.536686 1.551149 3.540297 3.298321 17 H 3.939692 3.491278 2.181767 4.095431 4.180784 18 C 3.289758 2.965645 2.525512 2.974649 3.973501 19 H 2.870702 3.356329 2.757872 2.339961 4.423589 20 H 4.357165 3.963510 3.475136 3.943494 4.913347 21 C 3.289761 2.525511 2.965646 2.974654 3.478878 22 H 2.870706 2.757869 3.356331 2.339971 3.739968 23 H 4.357168 3.475135 3.963511 3.943500 4.312799 6 7 8 9 10 6 H 0.000000 7 H 3.708796 0.000000 8 O 2.038873 2.051917 0.000000 9 O 3.096207 2.051919 2.289865 0.000000 10 C 3.298318 4.354439 3.489143 2.498015 0.000000 11 H 4.180782 4.816303 4.338065 2.806511 1.094072 12 C 3.267092 5.467835 4.145494 3.757364 1.514670 13 H 4.129155 6.414376 5.183422 4.585332 2.281569 14 C 2.738206 5.467834 3.757365 4.145492 2.401145 15 H 3.316640 6.414375 4.585332 5.183421 3.437671 16 C 2.175869 4.354437 2.498018 3.489139 2.591427 17 H 2.479622 4.816300 2.806512 4.338060 3.685147 18 C 3.478878 4.356432 2.947715 3.499830 2.538459 19 H 3.739970 3.831852 2.610041 3.493114 3.289633 20 H 4.312798 5.406931 3.946864 4.574778 3.282542 21 C 3.973501 4.356434 3.499839 2.947706 1.554064 22 H 4.423590 3.831854 3.493125 2.610030 2.173086 23 H 4.913344 5.406933 4.574787 3.946856 2.172432 11 12 13 14 15 11 H 0.000000 12 C 2.184568 0.000000 13 H 2.510184 1.086881 0.000000 14 C 3.342655 1.339522 2.144551 0.000000 15 H 4.300412 2.144551 2.551499 1.086881 0.000000 16 C 3.685147 2.401145 3.437671 1.514670 2.281569 17 H 4.778571 3.342655 4.300412 2.184569 2.510184 18 C 3.499339 2.872570 3.875552 2.483792 3.324653 19 H 4.190686 3.865372 4.902352 3.433410 4.245899 20 H 4.173368 3.280151 4.135690 2.762102 3.337906 21 C 2.194667 2.483792 3.324653 2.872570 3.875552 22 H 2.512895 3.433409 4.245899 3.865372 4.902352 23 H 2.500096 2.762101 3.337905 3.280149 4.135689 16 17 18 19 20 16 C 0.000000 17 H 1.094072 0.000000 18 C 1.554064 2.194667 0.000000 19 H 2.173087 2.512895 1.094869 0.000000 20 H 2.172432 2.500097 1.094524 1.759477 0.000000 21 C 2.538459 3.499339 1.554610 2.204039 2.197903 22 H 3.289633 4.190686 2.204039 2.353676 2.931860 23 H 3.282541 4.173367 2.197903 2.931861 2.336790 21 22 23 21 C 0.000000 22 H 1.094869 0.000000 23 H 1.094524 1.759478 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 -2.290294 -0.000001 0.307749 2 6 0 -0.428302 -0.777313 -0.825177 3 6 0 -0.428302 0.777319 -0.825171 4 1 0 -2.169625 -0.000003 1.403876 5 1 0 -0.402358 -1.185536 -1.840226 6 1 0 -0.402353 1.185552 -1.840215 7 1 0 -3.358822 -0.000003 0.059500 8 8 0 -1.685580 1.144932 -0.256334 9 8 0 -1.685575 -1.144933 -0.256334 10 6 0 0.797444 -1.295713 -0.028390 11 1 0 0.821597 -2.389285 -0.050965 12 6 0 2.018646 -0.669755 -0.669536 13 1 0 2.823907 -1.275740 -1.076535 14 6 0 2.018644 0.669767 -0.669528 15 1 0 2.823904 1.275759 -1.076520 16 6 0 0.797441 1.295714 -0.028375 17 1 0 0.821590 2.389286 -0.050938 18 6 0 0.701518 0.777297 1.433527 19 1 0 -0.207582 1.176826 1.894670 20 1 0 1.548338 1.168385 2.006177 21 6 0 0.701520 -0.777313 1.433518 22 1 0 -0.207578 -1.176850 1.894656 23 1 0 1.548343 -1.168404 2.006163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115100 1.1809907 1.0821762 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8656505364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final exo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000585 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879978 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227400 -0.000000204 0.000212911 2 6 0.000051352 0.000087260 -0.000018569 3 6 0.000051218 -0.000087178 -0.000018951 4 1 -0.000058191 0.000000109 -0.000117922 5 1 0.000019170 -0.000013767 0.000027563 6 1 0.000019250 0.000013762 0.000027548 7 1 -0.000094571 0.000000139 -0.000027377 8 8 -0.000069826 -0.000088302 -0.000085453 9 8 -0.000069539 0.000088311 -0.000085497 10 6 -0.000070507 -0.000032893 -0.000027526 11 1 0.000000041 -0.000012929 0.000003756 12 6 0.000068266 0.000046198 0.000039323 13 1 0.000000878 0.000008947 -0.000004475 14 6 0.000068224 -0.000046404 0.000039219 15 1 0.000000861 -0.000008940 -0.000004492 16 6 -0.000070408 0.000032966 -0.000027573 17 1 0.000000034 0.000012924 0.000003827 18 6 -0.000003497 0.000059536 0.000021988 19 1 -0.000043187 -0.000008877 -0.000010538 20 1 0.000009893 -0.000010706 0.000020483 21 6 -0.000003617 -0.000059592 0.000021660 22 1 -0.000043165 0.000008981 -0.000010452 23 1 0.000009922 0.000010659 0.000020548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227400 RMS 0.000057995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110648 RMS 0.000024780 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.80D-06 DEPred=-3.87D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2873D-02 Trust test= 9.83D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01253 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05828 0.06550 0.06909 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08774 0.08874 0.09286 0.10261 0.10340 Eigenvalues --- 0.11813 0.11994 0.12222 0.14562 0.15988 Eigenvalues --- 0.16320 0.19028 0.20643 0.23367 0.24195 Eigenvalues --- 0.25468 0.25787 0.27739 0.27807 0.28779 Eigenvalues --- 0.29793 0.32377 0.32905 0.32934 0.32939 Eigenvalues --- 0.33149 0.33159 0.33287 0.33349 0.33782 Eigenvalues --- 0.34665 0.35325 0.36077 0.36216 0.36709 Eigenvalues --- 0.37054 0.39299 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00911904D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01328 -0.01320 -0.00820 0.00812 Iteration 1 RMS(Cart)= 0.00021891 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R2 2.07300 -0.00009 -0.00003 -0.00023 -0.00026 2.07274 R3 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R4 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R5 2.93783 0.00007 -0.00002 0.00034 0.00033 2.93816 R6 2.06806 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R7 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69855 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06806 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R10 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69855 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R13 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R14 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R15 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R16 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R17 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R18 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R19 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R20 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R21 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R22 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R23 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R24 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R25 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 A1 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A2 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A3 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A4 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A5 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A6 1.89054 0.00000 -0.00004 0.00002 -0.00002 1.89052 A7 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A8 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A9 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A10 1.86952 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A11 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A12 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A13 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A14 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A15 1.91156 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A16 1.86952 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A17 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A18 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A19 1.90430 -0.00002 0.00001 -0.00013 -0.00012 1.90418 A20 1.90430 -0.00002 0.00001 -0.00013 -0.00012 1.90418 A21 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A22 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A23 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A24 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A25 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A26 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A27 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A30 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A31 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A32 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A33 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A34 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A35 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A36 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A37 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A38 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A39 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A40 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A41 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A42 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A43 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A44 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A45 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A46 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A47 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A48 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A49 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A50 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 D1 1.78133 -0.00004 -0.00004 -0.00083 -0.00087 1.78046 D2 -2.40321 0.00002 0.00022 -0.00041 -0.00019 -2.40340 D3 -0.33343 0.00001 0.00007 -0.00051 -0.00044 -0.33387 D4 -1.78134 0.00004 0.00004 0.00084 0.00088 -1.78046 D5 2.40320 -0.00002 -0.00022 0.00041 0.00019 2.40339 D6 0.33342 0.00000 -0.00007 0.00051 0.00044 0.33387 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02123 -0.00001 -0.00008 -0.00010 -0.00018 2.02105 D9 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D10 -2.02124 0.00001 0.00008 0.00011 0.00018 -2.02106 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14030 0.00001 0.00002 0.00009 0.00011 2.14041 D13 2.12164 0.00000 0.00006 0.00002 0.00007 2.12172 D14 -2.14031 -0.00001 -0.00002 -0.00009 -0.00011 -2.14041 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19963 0.00000 0.00003 -0.00030 -0.00027 -0.19990 D17 -2.27789 0.00000 -0.00001 -0.00020 -0.00021 -2.27809 D18 1.89049 -0.00001 0.00003 -0.00034 -0.00031 1.89018 D19 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D20 -0.97519 0.00000 0.00000 -0.00012 -0.00012 -0.97531 D21 1.05299 -0.00001 0.00002 -0.00009 -0.00006 1.05293 D22 -0.96322 0.00000 0.00009 -0.00013 -0.00005 -0.96326 D23 1.17198 -0.00001 0.00008 -0.00020 -0.00011 1.17187 D24 -3.08302 -0.00001 0.00011 -0.00017 -0.00006 -3.08308 D25 1.12871 -0.00001 -0.00002 -0.00009 -0.00011 1.12860 D26 -3.01928 -0.00002 -0.00002 -0.00015 -0.00017 -3.01945 D27 -0.99109 -0.00002 0.00000 -0.00012 -0.00012 -0.99121 D28 0.19964 0.00000 -0.00003 0.00029 0.00026 0.19990 D29 2.27790 0.00000 0.00001 0.00020 0.00020 2.27810 D30 -1.89048 0.00001 -0.00003 0.00034 0.00030 -1.89018 D31 0.97520 0.00000 0.00000 0.00011 0.00011 0.97531 D32 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D33 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D34 -1.17198 0.00001 -0.00008 0.00019 0.00011 -1.17187 D35 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96327 D36 3.08302 0.00001 -0.00011 0.00017 0.00006 3.08308 D37 3.01928 0.00002 0.00002 0.00014 0.00017 3.01945 D38 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D39 0.99110 0.00002 0.00000 0.00012 0.00012 0.99122 D40 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D41 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D42 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D43 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D44 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D45 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D46 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05258 D47 1.07837 0.00001 0.00003 0.00008 0.00011 1.07848 D48 3.11002 -0.00001 -0.00002 -0.00013 -0.00015 3.10987 D49 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D50 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D53 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D54 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D55 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D59 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D60 -3.13291 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D61 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D62 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D63 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D64 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D65 -1.07837 -0.00001 -0.00003 -0.00008 -0.00011 -1.07848 D66 -3.11002 0.00001 0.00002 0.00013 0.00015 -3.10987 D67 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05258 D68 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D69 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D70 -0.95633 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D71 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D72 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D73 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D76 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10004 D77 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D80 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10004 D81 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001330 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-2.358455D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1027 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.4124 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4124 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5546 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4281 -DE/DX = 0.0 ! ! R8 R(2,10) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R11 R(3,16) 1.5511 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0941 -DE/DX = 0.0 ! ! R13 R(10,12) 1.5147 -DE/DX = -0.0001 ! ! R14 R(10,21) 1.5541 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0869 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3395 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R18 R(14,16) 1.5147 -DE/DX = -0.0001 ! ! R19 R(16,17) 1.0941 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5541 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0949 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0945 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5546 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0949 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0945 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.3616 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 110.496 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.4959 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.0669 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.067 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.3201 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9024 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9169 -DE/DX = 0.0 ! ! A9 A(3,2,10) 109.524 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.1155 -DE/DX = 0.0 ! ! A11 A(5,2,10) 109.4537 -DE/DX = 0.0 ! ! A12 A(9,2,10) 113.8946 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9024 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9168 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.524 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.1155 -DE/DX = 0.0 ! ! A17 A(6,3,16) 109.4536 -DE/DX = 0.0 ! ! A18 A(8,3,16) 113.8948 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.1085 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.1084 -DE/DX = 0.0 ! ! A21 A(2,10,11) 109.9316 -DE/DX = 0.0 ! ! A22 A(2,10,12) 106.3536 -DE/DX = 0.0 ! ! A23 A(2,10,21) 108.8418 -DE/DX = 0.0 ! ! A24 A(11,10,12) 112.7395 -DE/DX = 0.0 ! ! A25 A(11,10,21) 110.7443 -DE/DX = 0.0 ! ! A26 A(12,10,21) 108.0653 -DE/DX = 0.0 ! ! A27 A(10,12,13) 121.6977 -DE/DX = 0.0 ! ! A28 A(10,12,14) 114.4098 -DE/DX = 0.0 ! ! A29 A(13,12,14) 123.8864 -DE/DX = 0.0 ! ! A30 A(12,14,15) 123.8864 -DE/DX = 0.0 ! ! A31 A(12,14,16) 114.4098 -DE/DX = 0.0 ! ! A32 A(15,14,16) 121.6977 -DE/DX = 0.0 ! ! A33 A(3,16,14) 106.3535 -DE/DX = 0.0 ! ! A34 A(3,16,17) 109.9315 -DE/DX = 0.0 ! ! A35 A(3,16,18) 108.8419 -DE/DX = 0.0 ! ! A36 A(14,16,17) 112.7395 -DE/DX = 0.0 ! ! A37 A(14,16,18) 108.0653 -DE/DX = 0.0 ! ! A38 A(17,16,18) 110.7443 -DE/DX = 0.0 ! ! A39 A(16,18,19) 109.0097 -DE/DX = 0.0 ! ! A40 A(16,18,20) 108.9788 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.4864 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.9577 -DE/DX = 0.0 ! ! A43 A(19,18,21) 111.4023 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9354 -DE/DX = 0.0 ! ! A45 A(10,21,18) 109.4864 -DE/DX = 0.0 ! ! A46 A(10,21,22) 109.0097 -DE/DX = 0.0 ! ! A47 A(10,21,23) 108.9787 -DE/DX = 0.0 ! ! A48 A(18,21,22) 111.4023 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9354 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.9577 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.0627 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.6936 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -19.1041 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.0631 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.6933 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 19.1038 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0003 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 115.8077 -DE/DX = 0.0 ! ! D9 D(5,2,3,16) -121.5618 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -115.8085 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0004 -DE/DX = 0.0 ! ! D12 D(9,2,3,16) 122.6301 -DE/DX = 0.0 ! ! D13 D(10,2,3,6) 121.5612 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -122.6307 -DE/DX = 0.0 ! ! D15 D(10,2,3,16) -0.0002 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.4381 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -130.5133 -DE/DX = 0.0 ! ! D18 D(10,2,9,1) 108.3174 -DE/DX = 0.0 ! ! D19 D(3,2,10,11) -178.2123 -DE/DX = 0.0 ! ! D20 D(3,2,10,12) -55.8743 -DE/DX = 0.0 ! ! D21 D(3,2,10,21) 60.3321 -DE/DX = 0.0 ! ! D22 D(5,2,10,11) -55.1882 -DE/DX = 0.0 ! ! D23 D(5,2,10,12) 67.1497 -DE/DX = 0.0 ! ! D24 D(5,2,10,21) -176.6439 -DE/DX = 0.0 ! ! D25 D(9,2,10,11) 64.6702 -DE/DX = 0.0 ! ! D26 D(9,2,10,12) -172.9919 -DE/DX = 0.0 ! ! D27 D(9,2,10,21) -56.7855 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.4388 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 130.5139 -DE/DX = 0.0 ! ! D30 D(16,3,8,1) -108.3168 -DE/DX = 0.0 ! ! D31 D(2,3,16,14) 55.8746 -DE/DX = 0.0 ! ! D32 D(2,3,16,17) 178.2125 -DE/DX = 0.0 ! ! D33 D(2,3,16,18) -60.3318 -DE/DX = 0.0 ! ! D34 D(6,3,16,14) -67.1494 -DE/DX = 0.0 ! ! D35 D(6,3,16,17) 55.1885 -DE/DX = 0.0 ! ! D36 D(6,3,16,18) 176.6442 -DE/DX = 0.0 ! ! D37 D(8,3,16,14) 172.9922 -DE/DX = 0.0 ! ! D38 D(8,3,16,17) -64.6699 -DE/DX = 0.0 ! ! D39 D(8,3,16,18) 56.7858 -DE/DX = 0.0 ! ! D40 D(2,10,12,13) -121.9066 -DE/DX = 0.0 ! ! D41 D(2,10,12,14) 58.959 -DE/DX = 0.0 ! ! D42 D(11,10,12,13) -1.3628 -DE/DX = 0.0 ! ! D43 D(11,10,12,14) 179.5029 -DE/DX = 0.0 ! ! D44 D(21,10,12,13) 121.3665 -DE/DX = 0.0 ! ! D45 D(21,10,12,14) -57.7678 -DE/DX = 0.0 ! ! D46 D(2,10,21,18) -60.3085 -DE/DX = 0.0 ! ! D47 D(2,10,21,22) 61.7863 -DE/DX = 0.0 ! ! D48 D(2,10,21,23) 178.1909 -DE/DX = 0.0 ! ! D49 D(11,10,21,18) 178.7331 -DE/DX = 0.0 ! ! D50 D(11,10,21,22) -59.1721 -DE/DX = 0.0 ! ! D51 D(11,10,21,23) 57.2325 -DE/DX = 0.0 ! ! D52 D(12,10,21,18) 54.794 -DE/DX = 0.0 ! ! D53 D(12,10,21,22) 176.8888 -DE/DX = 0.0 ! ! D54 D(12,10,21,23) -66.7066 -DE/DX = 0.0 ! ! D55 D(10,12,14,15) 179.1128 -DE/DX = 0.0 ! ! D56 D(10,12,14,16) 0.0 -DE/DX = 0.0 ! ! D57 D(13,12,14,15) 0.0 -DE/DX = 0.0 ! ! D58 D(13,12,14,16) -179.1128 -DE/DX = 0.0 ! ! D59 D(12,14,16,3) -58.9591 -DE/DX = 0.0 ! ! D60 D(12,14,16,17) -179.5028 -DE/DX = 0.0 ! ! D61 D(12,14,16,18) 57.7679 -DE/DX = 0.0 ! ! D62 D(15,14,16,3) 121.9065 -DE/DX = 0.0 ! ! D63 D(15,14,16,17) 1.3628 -DE/DX = 0.0 ! ! D64 D(15,14,16,18) -121.3665 -DE/DX = 0.0 ! ! D65 D(3,16,18,19) -61.7863 -DE/DX = 0.0 ! ! D66 D(3,16,18,20) -178.1909 -DE/DX = 0.0 ! ! D67 D(3,16,18,21) 60.3085 -DE/DX = 0.0 ! ! D68 D(14,16,18,19) -176.8888 -DE/DX = 0.0 ! ! D69 D(14,16,18,20) 66.7067 -DE/DX = 0.0 ! ! D70 D(14,16,18,21) -54.7939 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) 59.1721 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -57.2325 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) -178.7331 -DE/DX = 0.0 ! ! D74 D(16,18,21,10) 0.0 -DE/DX = 0.0 ! ! D75 D(16,18,21,22) -120.6505 -DE/DX = 0.0 ! ! D76 D(16,18,21,23) 120.3137 -DE/DX = 0.0 ! ! D77 D(19,18,21,10) 120.6505 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -119.0358 -DE/DX = 0.0 ! ! D80 D(20,18,21,10) -120.3137 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 119.0358 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.268402 -0.001719 0.362608 2 6 0 0.422584 0.778171 -0.794753 3 6 0 0.421745 -0.776459 -0.796868 4 1 0 2.132670 -0.003138 1.456971 5 1 0 0.410822 1.187787 -1.809504 6 1 0 0.409536 -1.183300 -1.812730 7 1 0 3.340242 -0.001978 0.129076 8 8 0 1.670883 -1.145547 -0.211299 9 8 0 1.672115 1.144315 -0.208174 10 6 0 -0.813722 1.296174 -0.014188 11 1 0 -0.836972 2.389789 -0.035600 12 6 0 -2.026330 0.671770 -0.672920 13 1 0 -2.825591 1.278757 -1.090125 14 6 0 -2.027052 -0.667751 -0.674740 15 1 0 -2.826966 -1.272739 -1.093593 16 6 0 -0.815119 -1.295250 -0.017711 17 1 0 -0.839547 -2.388777 -0.042096 18 6 0 -0.739028 -0.778872 1.446078 19 1 0 0.163428 -1.179534 1.919132 20 1 0 -1.593854 -1.170263 2.006495 21 6 0 -0.738191 0.775737 1.448191 22 1 0 0.164696 1.174139 1.922332 23 1 0 -1.592596 1.166524 2.009671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314034 0.000000 3 C 2.314033 1.554632 0.000000 4 H 1.102749 2.933445 2.933443 0.000000 5 H 3.095738 1.094369 2.209935 3.879809 0.000000 6 H 3.095740 2.209935 1.094369 3.879809 2.371089 7 H 1.096986 3.158293 3.158293 1.794864 3.708791 8 O 1.412353 2.366296 1.428098 2.073999 3.096201 9 O 1.412354 1.428098 2.366297 2.073998 2.038874 10 C 3.365411 1.551149 2.536686 3.540304 2.175871 11 H 3.939698 2.181767 3.491279 4.095441 2.479623 12 C 4.468850 2.454250 2.847069 4.721146 2.738212 13 H 5.449661 3.299768 3.854232 5.719729 3.316647 14 C 4.468849 2.847070 2.454249 4.721143 3.267099 15 H 5.449659 3.854233 3.299767 5.719725 4.129163 16 C 3.365407 2.536686 1.551149 3.540297 3.298321 17 H 3.939692 3.491278 2.181767 4.095431 4.180784 18 C 3.289758 2.965645 2.525512 2.974649 3.973501 19 H 2.870702 3.356329 2.757872 2.339961 4.423589 20 H 4.357165 3.963510 3.475136 3.943494 4.913347 21 C 3.289761 2.525511 2.965646 2.974654 3.478878 22 H 2.870706 2.757869 3.356331 2.339971 3.739968 23 H 4.357168 3.475135 3.963511 3.943500 4.312799 6 7 8 9 10 6 H 0.000000 7 H 3.708796 0.000000 8 O 2.038873 2.051917 0.000000 9 O 3.096207 2.051919 2.289865 0.000000 10 C 3.298318 4.354439 3.489143 2.498015 0.000000 11 H 4.180782 4.816303 4.338065 2.806511 1.094072 12 C 3.267092 5.467835 4.145494 3.757364 1.514670 13 H 4.129155 6.414376 5.183422 4.585332 2.281569 14 C 2.738206 5.467834 3.757365 4.145492 2.401145 15 H 3.316640 6.414375 4.585332 5.183421 3.437671 16 C 2.175869 4.354437 2.498018 3.489139 2.591427 17 H 2.479622 4.816300 2.806512 4.338060 3.685147 18 C 3.478878 4.356432 2.947715 3.499830 2.538459 19 H 3.739970 3.831852 2.610041 3.493114 3.289633 20 H 4.312798 5.406931 3.946864 4.574778 3.282542 21 C 3.973501 4.356434 3.499839 2.947706 1.554064 22 H 4.423590 3.831854 3.493125 2.610030 2.173086 23 H 4.913344 5.406933 4.574787 3.946856 2.172432 11 12 13 14 15 11 H 0.000000 12 C 2.184568 0.000000 13 H 2.510184 1.086881 0.000000 14 C 3.342655 1.339522 2.144551 0.000000 15 H 4.300412 2.144551 2.551499 1.086881 0.000000 16 C 3.685147 2.401145 3.437671 1.514670 2.281569 17 H 4.778571 3.342655 4.300412 2.184569 2.510184 18 C 3.499339 2.872570 3.875552 2.483792 3.324653 19 H 4.190686 3.865372 4.902352 3.433410 4.245899 20 H 4.173368 3.280151 4.135690 2.762102 3.337906 21 C 2.194667 2.483792 3.324653 2.872570 3.875552 22 H 2.512895 3.433409 4.245899 3.865372 4.902352 23 H 2.500096 2.762101 3.337905 3.280149 4.135689 16 17 18 19 20 16 C 0.000000 17 H 1.094072 0.000000 18 C 1.554064 2.194667 0.000000 19 H 2.173087 2.512895 1.094869 0.000000 20 H 2.172432 2.500097 1.094524 1.759477 0.000000 21 C 2.538459 3.499339 1.554610 2.204039 2.197903 22 H 3.289633 4.190686 2.204039 2.353676 2.931860 23 H 3.282541 4.173367 2.197903 2.931861 2.336790 21 22 23 21 C 0.000000 22 H 1.094869 0.000000 23 H 1.094524 1.759478 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 -2.290294 -0.000001 0.307749 2 6 0 -0.428302 -0.777313 -0.825177 3 6 0 -0.428302 0.777319 -0.825171 4 1 0 -2.169625 -0.000003 1.403876 5 1 0 -0.402358 -1.185536 -1.840226 6 1 0 -0.402353 1.185552 -1.840215 7 1 0 -3.358822 -0.000003 0.059500 8 8 0 -1.685580 1.144932 -0.256334 9 8 0 -1.685575 -1.144933 -0.256334 10 6 0 0.797444 -1.295713 -0.028390 11 1 0 0.821597 -2.389285 -0.050965 12 6 0 2.018646 -0.669755 -0.669536 13 1 0 2.823907 -1.275740 -1.076535 14 6 0 2.018644 0.669767 -0.669528 15 1 0 2.823904 1.275759 -1.076520 16 6 0 0.797441 1.295714 -0.028375 17 1 0 0.821590 2.389286 -0.050938 18 6 0 0.701518 0.777297 1.433527 19 1 0 -0.207582 1.176826 1.894670 20 1 0 1.548338 1.168385 2.006177 21 6 0 0.701520 -0.777313 1.433518 22 1 0 -0.207578 -1.176850 1.894656 23 1 0 1.548343 -1.168404 2.006163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115100 1.1809907 1.0821762 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15595 4.01867 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 4 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00007 -0.00298 -0.01388 0.00267 0.00000 7 3PX -0.00001 -0.00054 -0.00080 0.00169 0.00000 8 3PY -0.00121 0.00003 0.00000 0.00000 0.00002 9 3PZ 0.00002 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 14 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 0.00000 -0.00016 0.70214 0.70266 17 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 18 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 19 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 20 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 21 3S 0.00165 -0.00129 0.00126 -0.01052 -0.02626 22 3PX -0.00126 0.00070 -0.00074 -0.00038 -0.00034 23 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 24 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00481 25 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 26 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 27 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 28 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 29 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 30 4YZ 0.00002 -0.00005 0.00001 0.00011 -0.00003 31 3 C 1S 0.00001 0.00000 -0.00016 0.70229 -0.70251 32 2S 0.00011 0.00017 -0.00039 0.03512 -0.03656 33 2PX -0.00026 -0.00019 -0.00001 -0.00041 0.00030 34 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 35 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 36 3S -0.00171 -0.00121 0.00126 -0.01053 0.02625 37 3PX 0.00129 0.00064 -0.00074 -0.00038 0.00034 38 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 39 3PZ -0.00052 -0.00013 0.00090 -0.00151 0.00480 40 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 41 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 42 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 43 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 44 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 45 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 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0.03414 0.04416 0.00779 0.01168 0.00318 187 2S 0.00507 0.04178 0.00616 0.01004 0.00316 188 23 H 1S 0.03145 0.03749 0.00802 0.01756 0.00213 189 2S 0.00443 0.03795 0.00728 0.01775 0.00219 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00093 183 4XY 0.00000 0.00000 0.00093 184 4XZ 0.00000 0.00000 0.00000 0.00129 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 186 22 H 1S -0.00087 -0.00067 0.00163 0.00209 0.00044 187 2S -0.00135 -0.00107 0.00036 0.00050 0.00008 188 23 H 1S -0.00083 -0.00027 0.00136 0.00277 0.00066 189 2S -0.00133 -0.00015 0.00031 0.00062 0.00013 186 187 188 189 186 22 H 1S 0.21466 187 2S 0.10880 0.15501 188 23 H 1S -0.00050 -0.00744 0.21534 189 2S -0.00735 -0.02040 0.11192 0.15203 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70804 3 2PX 0.72340 4 2PY 0.54088 5 2PZ 0.72453 6 3S 0.44539 7 3PX 0.23825 8 3PY 0.10383 9 3PZ 0.23920 10 4XX 0.01351 11 4YY 0.00486 12 4ZZ 0.01365 13 4XY 0.01898 14 4XZ 0.00674 15 4YZ 0.02047 16 2 C 1S 1.99264 17 2S 0.69815 18 2PX 0.60438 19 2PY 0.70705 20 2PZ 0.71233 21 3S 0.48228 22 3PX 0.13475 23 3PY 0.23681 24 3PZ 0.25907 25 4XX 0.00560 26 4YY -0.00070 27 4ZZ 0.00763 28 4XY 0.01050 29 4XZ 0.01486 30 4YZ 0.00797 31 3 C 1S 1.99264 32 2S 0.69815 33 2PX 0.60438 34 2PY 0.70705 35 2PZ 0.71233 36 3S 0.48228 37 3PX 0.13475 38 3PY 0.23681 39 3PZ 0.25907 40 4XX 0.00560 41 4YY -0.00070 42 4ZZ 0.00763 43 4XY 0.01050 44 4XZ 0.01486 45 4YZ 0.00797 46 4 H 1S 0.54351 47 2S 0.33701 48 5 H 1S 0.53953 49 2S 0.31925 50 6 H 1S 0.53953 51 2S 0.31925 52 7 H 1S 0.54159 53 2S 0.31470 54 8 O 1S 1.99233 55 2S 0.89296 56 2PX 0.89247 57 2PY 0.95956 58 2PZ 1.06569 59 3S 1.01998 60 3PX 0.48929 61 3PY 0.56353 62 3PZ 0.62281 63 4XX 0.00515 64 4YY -0.00267 65 4ZZ -0.00986 66 4XY 0.00757 67 4XZ 0.00338 68 4YZ 0.00547 69 9 O 1S 1.99233 70 2S 0.89296 71 2PX 0.89247 72 2PY 0.95956 73 2PZ 1.06569 74 3S 1.01998 75 3PX 0.48929 76 3PY 0.56353 77 3PZ 0.62281 78 4XX 0.00515 79 4YY -0.00267 80 4ZZ -0.00986 81 4XY 0.00757 82 4XZ 0.00338 83 4YZ 0.00547 84 10 C 1S 1.99295 85 2S 0.68124 86 2PX 0.68961 87 2PY 0.72281 88 2PZ 0.68573 89 3S 0.59377 90 3PX 0.22731 91 3PY 0.29307 92 3PZ 0.23823 93 4XX -0.00487 94 4YY 0.01098 95 4ZZ -0.00444 96 4XY 0.00600 97 4XZ 0.01053 98 4YZ 0.00589 99 11 H 1S 0.53498 100 2S 0.33522 101 12 C 1S 1.99207 102 2S 0.70481 103 2PX 0.68837 104 2PY 0.76738 105 2PZ 0.60141 106 3S 0.52879 107 3PX 0.24977 108 3PY 0.19742 109 3PZ 0.37926 110 4XX 0.00056 111 4YY 0.00282 112 4ZZ -0.01856 113 4XY 0.01249 114 4XZ 0.00419 115 4YZ 0.00741 116 13 H 1S 0.53036 117 2S 0.33891 118 14 C 1S 1.99207 119 2S 0.70481 120 2PX 0.68837 121 2PY 0.76738 122 2PZ 0.60141 123 3S 0.52879 124 3PX 0.24977 125 3PY 0.19742 126 3PZ 0.37926 127 4XX 0.00056 128 4YY 0.00282 129 4ZZ -0.01856 130 4XY 0.01249 131 4XZ 0.00419 132 4YZ 0.00741 133 15 H 1S 0.53036 134 2S 0.33891 135 16 C 1S 1.99295 136 2S 0.68124 137 2PX 0.68961 138 2PY 0.72281 139 2PZ 0.68573 140 3S 0.59377 141 3PX 0.22731 142 3PY 0.29307 143 3PZ 0.23823 144 4XX -0.00487 145 4YY 0.01098 146 4ZZ -0.00444 147 4XY 0.00600 148 4XZ 0.01053 149 4YZ 0.00589 150 17 H 1S 0.53498 151 2S 0.33522 152 18 C 1S 1.99223 153 2S 0.68035 154 2PX 0.72682 155 2PY 0.68418 156 2PZ 0.68604 157 3S 0.59557 158 3PX 0.33935 159 3PY 0.27163 160 3PZ 0.27918 161 4XX 0.00595 162 4YY -0.00232 163 4ZZ -0.00199 164 4XY 0.00707 165 4XZ 0.00963 166 4YZ 0.00715 167 19 H 1S 0.53027 168 2S 0.31902 169 20 H 1S 0.53167 170 2S 0.32674 171 21 C 1S 1.99223 172 2S 0.68035 173 2PX 0.72683 174 2PY 0.68418 175 2PZ 0.68604 176 3S 0.59557 177 3PX 0.33935 178 3PY 0.27163 179 3PZ 0.27918 180 4XX 0.00595 181 4YY -0.00232 182 4ZZ -0.00199 183 4XY 0.00707 184 4XZ 0.00963 185 4YZ 0.00715 186 22 H 1S 0.53027 187 2S 0.31902 188 23 H 1S 0.53167 189 2S 0.32674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641963 -0.057772 -0.057772 0.352789 0.005694 0.005694 2 C -0.057772 4.895964 0.330848 0.002013 0.375349 -0.036497 3 C -0.057772 0.330848 4.895963 0.002012 -0.036497 0.375349 4 H 0.352789 0.002013 0.002012 0.701781 -0.000608 -0.000608 5 H 0.005694 0.375349 -0.036497 -0.000608 0.615009 -0.006016 6 H 0.005694 -0.036497 0.375349 -0.000608 -0.006016 0.615009 7 H 0.373222 0.002830 0.002830 -0.073482 0.000248 0.000248 8 O 0.264208 -0.032038 0.227048 -0.053405 0.002697 -0.042461 9 O 0.264207 0.227048 -0.032038 -0.053405 -0.042461 0.002697 10 C 0.001076 0.347117 -0.048201 0.002675 -0.063393 0.003266 11 H -0.000360 -0.036973 0.005516 0.000073 -0.004994 -0.000168 12 C -0.000127 -0.033693 -0.017402 -0.000110 0.002431 0.001584 13 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 14 C -0.000127 -0.017402 -0.033693 -0.000110 0.001584 0.002431 15 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 16 C 0.001076 -0.048201 0.347116 0.002675 0.003266 -0.063394 17 H -0.000360 0.005517 -0.036973 0.000073 -0.000168 -0.004994 18 C 0.000601 -0.024581 -0.025786 -0.001133 0.000110 0.006121 19 H -0.000480 0.002526 -0.009895 0.000190 -0.000040 0.000255 20 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 21 C 0.000601 -0.025786 -0.024581 -0.001133 0.006121 0.000110 22 H -0.000480 -0.009895 0.002526 0.000190 0.000255 -0.000040 23 H 0.000015 0.004510 0.000201 0.000022 -0.000159 0.000008 7 8 9 10 11 12 1 C 0.373222 0.264208 0.264207 0.001076 -0.000360 -0.000127 2 C 0.002830 -0.032038 0.227048 0.347117 -0.036973 -0.033693 3 C 0.002830 0.227048 -0.032038 -0.048201 0.005516 -0.017402 4 H -0.073482 -0.053405 -0.053405 0.002675 0.000073 -0.000110 5 H 0.000248 0.002697 -0.042461 -0.063393 -0.004994 0.002431 6 H 0.000248 -0.042461 0.002697 0.003266 -0.000168 0.001584 7 H 0.617890 -0.033600 -0.033600 -0.000426 -0.000002 0.000015 8 O -0.033600 8.257473 -0.048507 -0.001098 -0.000074 0.000846 9 O -0.033600 -0.048507 8.257474 -0.045177 0.000839 0.002474 10 C -0.000426 -0.001098 -0.045177 5.070547 0.370090 0.345817 11 H -0.000002 -0.000074 0.000839 0.370090 0.610101 -0.035311 12 C 0.000015 0.000846 0.002474 0.345817 -0.035311 4.978395 13 H 0.000000 0.000003 -0.000051 -0.041981 -0.005881 0.366283 14 C 0.000015 0.002474 0.000846 -0.051475 0.006776 0.654522 15 H 0.000000 -0.000051 0.000003 0.005506 -0.000131 -0.047069 16 C -0.000426 -0.045177 -0.001098 0.009581 -0.000011 -0.051474 17 H -0.000002 0.000839 -0.000074 -0.000011 0.000000 0.006776 18 C 0.000148 -0.001634 0.000883 -0.039856 0.005162 -0.033367 19 H 0.000119 0.009463 -0.000389 0.001503 -0.000134 0.000880 20 H -0.000002 0.000158 -0.000019 0.001613 -0.000145 0.002125 21 C 0.000148 0.000883 -0.001634 0.345633 -0.040577 -0.025714 22 H 0.000119 -0.000389 0.009463 -0.033509 -0.001200 0.005132 23 H -0.000002 -0.000019 0.000158 -0.030500 -0.002393 -0.004798 13 14 15 16 17 18 1 C 0.000001 -0.000127 0.000001 0.001076 -0.000360 0.000601 2 C 0.002220 -0.017402 0.000008 -0.048201 0.005517 -0.024581 3 C 0.000008 -0.033693 0.002220 0.347116 -0.036973 -0.025786 4 H 0.000000 -0.000110 0.000000 0.002675 0.000073 -0.001133 5 H 0.000333 0.001584 0.000010 0.003266 -0.000168 0.000110 6 H 0.000010 0.002431 0.000333 -0.063394 -0.004994 0.006121 7 H 0.000000 0.000015 0.000000 -0.000426 -0.000002 0.000148 8 O 0.000003 0.002474 -0.000051 -0.045177 0.000839 -0.001634 9 O -0.000051 0.000846 0.000003 -0.001098 -0.000074 0.000883 10 C -0.041981 -0.051475 0.005506 0.009581 -0.000011 -0.039856 11 H -0.005881 0.006776 -0.000131 -0.000011 0.000000 0.005162 12 C 0.366283 0.654522 -0.047069 -0.051474 0.006776 -0.033367 13 H 0.592960 -0.047069 -0.006582 0.005506 -0.000131 -0.000176 14 C -0.047069 4.978396 0.366283 0.345816 -0.035311 -0.025714 15 H -0.006582 0.366283 0.592960 -0.041981 -0.005881 0.003483 16 C 0.005506 0.345816 -0.041981 5.070547 0.370090 0.345633 17 H -0.000131 -0.035311 -0.005881 0.370090 0.610101 -0.040577 18 C -0.000176 -0.025714 0.003483 0.345633 -0.040577 5.086299 19 H 0.000019 0.005132 -0.000181 -0.033509 -0.001200 0.362107 20 H -0.000003 -0.004798 0.000493 -0.030500 -0.002393 0.368588 21 C 0.003483 -0.033367 -0.000176 -0.039856 0.005162 0.357692 22 H -0.000181 0.000880 0.000019 0.001503 -0.000134 -0.032808 23 H 0.000493 0.002125 -0.000003 0.001613 -0.000145 -0.030335 19 20 21 22 23 1 C -0.000480 0.000015 0.000601 -0.000480 0.000015 2 C 0.002526 0.000201 -0.025786 -0.009895 0.004510 3 C -0.009895 0.004510 -0.024581 0.002526 0.000201 4 H 0.000190 0.000022 -0.001133 0.000190 0.000022 5 H -0.000040 0.000008 0.006121 0.000255 -0.000159 6 H 0.000255 -0.000159 0.000110 -0.000040 0.000008 7 H 0.000119 -0.000002 0.000148 0.000119 -0.000002 8 O 0.009463 0.000158 0.000883 -0.000389 -0.000019 9 O -0.000389 -0.000019 -0.001634 0.009463 0.000158 10 C 0.001503 0.001613 0.345633 -0.033509 -0.030500 11 H -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 12 C 0.000880 0.002125 -0.025714 0.005132 -0.004798 13 H 0.000019 -0.000003 0.003483 -0.000181 0.000493 14 C 0.005132 -0.004798 -0.033367 0.000880 0.002125 15 H -0.000181 0.000493 -0.000176 0.000019 -0.000003 16 C -0.033509 -0.030500 -0.039856 0.001503 0.001613 17 H -0.001200 -0.002393 0.005162 -0.000134 -0.000145 18 C 0.362107 0.368588 0.357692 -0.032808 -0.030335 19 H 0.587262 -0.035696 -0.032808 -0.009996 0.004162 20 H -0.035696 0.591211 -0.030335 0.004162 -0.010652 21 C -0.032808 -0.030335 5.086299 0.362107 0.368588 22 H -0.009996 0.004162 0.362107 0.587262 -0.035696 23 H 0.004162 -0.010652 0.368588 -0.035696 0.591211 Mulliken charges: 1 1 C 0.206314 2 C 0.126687 3 C 0.126688 4 H 0.119481 5 H 0.141225 6 H 0.141225 7 H 0.143710 8 O -0.507637 9 O -0.507638 10 C -0.148796 11 H 0.129801 12 C -0.118214 13 H 0.130734 14 C -0.118214 15 H 0.130734 16 C -0.148796 17 H 0.129801 18 C -0.280860 19 H 0.150712 20 H 0.141595 21 C -0.280859 22 H 0.150712 23 H 0.141595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469505 2 C 0.267912 3 C 0.267913 8 O -0.507637 9 O -0.507638 10 C -0.018996 12 C 0.012520 14 C 0.012520 16 C -0.018996 18 C 0.011447 21 C 0.011448 Electronic spatial extent (au): = 1323.8332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0226 YYY= 0.0001 ZZZ= -2.8512 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5949 XZZ= -5.9707 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6948 YYYY= -446.1384 ZZZZ= -383.2119 XXXY= 0.0002 XXXZ= -18.3464 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7475 ZZZY= 0.0001 XXYY= -234.1622 XXZZ= -209.6005 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= -4.0965 ZZXY= 0.0000 N-N= 6.768656505364D+02 E-N=-2.518923516262D+03 KE= 4.960157531049D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276278 15.888567 4 O -10.237983 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192130 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082180 2.272904 13 O -0.991858 2.736007 14 O -0.862673 1.369834 15 O -0.752367 1.586288 16 O -0.749561 1.504887 17 O -0.741182 1.507960 18 O -0.641570 1.710406 19 O -0.618471 1.581066 20 O -0.592237 1.505137 21 O -0.587800 1.480910 22 O -0.527941 1.019408 23 O -0.509547 1.090734 24 O -0.497701 1.537377 25 O -0.485262 1.473039 26 O -0.448347 1.147936 27 O -0.437964 1.530525 28 O -0.433314 1.390936 29 O -0.405295 1.380802 30 O -0.405045 1.341065 31 O -0.394953 1.177185 32 O -0.386049 1.201119 33 O -0.376009 1.489381 34 O -0.351925 1.595994 35 O -0.335971 2.232341 36 O -0.323677 1.652707 37 O -0.307108 1.458548 38 O -0.299960 1.564027 39 O -0.262197 2.081974 40 O -0.261261 1.597133 41 O -0.237735 1.751466 42 V 0.012001 1.420131 43 V 0.081308 0.928634 44 V 0.101525 1.057233 45 V 0.109085 0.991362 46 V 0.130886 1.874980 47 V 0.135916 1.155907 48 V 0.140623 1.546452 49 V 0.144995 1.066045 50 V 0.154699 1.194898 51 V 0.171914 1.351371 52 V 0.173280 1.563182 53 V 0.176102 1.276548 54 V 0.202035 1.723176 55 V 0.205304 1.205819 56 V 0.210667 1.601287 57 V 0.220244 1.666766 58 V 0.223652 1.690851 59 V 0.227627 1.186325 60 V 0.239906 1.564311 61 V 0.246744 1.897528 62 V 0.255221 1.660889 63 V 0.280589 1.671455 64 V 0.317097 2.495804 65 V 0.345306 1.893891 66 V 0.398421 2.188068 67 V 0.422391 2.115047 68 V 0.487673 1.683423 69 V 0.500292 1.874983 70 V 0.516241 1.797112 71 V 0.538632 1.935790 72 V 0.552039 2.649892 73 V 0.555047 2.022791 74 V 0.564200 2.301584 75 V 0.595793 2.315349 76 V 0.595977 2.435890 77 V 0.611269 2.342549 78 V 0.622505 2.207560 79 V 0.635243 2.521466 80 V 0.640669 2.283234 81 V 0.667165 2.358619 82 V 0.675206 2.460639 83 V 0.678650 2.701704 84 V 0.710876 2.371464 85 V 0.711420 2.257603 86 V 0.768237 2.206842 87 V 0.784683 2.153919 88 V 0.807886 2.693038 89 V 0.810954 2.249254 90 V 0.825024 2.395162 91 V 0.831579 2.609380 92 V 0.845348 2.784487 93 V 0.848273 2.792930 94 V 0.852546 2.492533 95 V 0.864612 2.688590 96 V 0.867537 2.607175 97 V 0.880280 2.586378 98 V 0.899000 2.533279 99 V 0.916036 2.689562 100 V 0.920730 2.403192 101 V 0.933708 2.518217 102 V 0.940890 2.862075 103 V 0.948590 2.797676 104 V 0.963654 2.540172 105 V 1.026823 2.599967 106 V 1.032056 2.802272 107 V 1.087935 2.312705 108 V 1.106551 2.872541 109 V 1.112243 3.112482 110 V 1.160047 2.386153 111 V 1.174793 2.557220 112 V 1.198248 2.562492 113 V 1.213515 2.288459 114 V 1.256047 2.482533 115 V 1.304691 2.609015 116 V 1.330204 2.550716 117 V 1.373055 2.938939 118 V 1.392208 2.868382 119 V 1.485236 2.626409 120 V 1.488909 2.678649 121 V 1.532445 2.725639 122 V 1.583313 2.743488 123 V 1.608993 2.758658 124 V 1.626640 2.900423 125 V 1.638737 2.834853 126 V 1.671435 2.897494 127 V 1.699201 2.985529 128 V 1.712287 3.009320 129 V 1.743284 2.988664 130 V 1.766139 3.038815 131 V 1.771460 3.106084 132 V 1.781175 3.047473 133 V 1.835460 3.347828 134 V 1.837235 3.057166 135 V 1.871273 3.326243 136 V 1.905990 3.274546 137 V 1.925468 3.387350 138 V 1.932740 3.290490 139 V 1.997074 3.524974 140 V 2.011354 3.877168 141 V 2.014800 3.693332 142 V 2.021784 3.390630 143 V 2.051476 3.637634 144 V 2.056797 3.502478 145 V 2.072633 3.515841 146 V 2.096434 3.527802 147 V 2.124974 3.542153 148 V 2.129598 3.629513 149 V 2.187379 3.452645 150 V 2.210561 3.741692 151 V 2.216166 3.874015 152 V 2.244084 3.805987 153 V 2.263054 3.674957 154 V 2.310619 3.759561 155 V 2.366546 3.767898 156 V 2.373210 3.814511 157 V 2.391229 3.785350 158 V 2.412334 3.733811 159 V 2.441146 4.009336 160 V 2.463032 3.895637 161 V 2.468382 3.929069 162 V 2.488340 3.944730 163 V 2.544568 3.988170 164 V 2.572867 4.036109 165 V 2.623860 4.313211 166 V 2.669988 4.162921 167 V 2.676458 4.200248 168 V 2.695469 4.183635 169 V 2.706657 4.236217 170 V 2.726969 4.238462 171 V 2.777135 4.474570 172 V 2.821745 4.340481 173 V 2.825683 4.374269 174 V 2.868958 4.647959 175 V 2.898676 4.626147 176 V 2.926773 4.663692 177 V 2.990726 4.591572 178 V 3.155955 5.126539 179 V 4.018668 10.853964 180 V 4.174556 10.154311 181 V 4.213959 10.609867 182 V 4.268065 10.215046 183 V 4.274132 10.388657 184 V 4.414558 10.638118 185 V 4.428032 10.558994 186 V 4.560062 10.554819 187 V 4.564672 10.637065 188 V 4.712800 11.132479 189 V 5.031565 12.107950 Total kinetic energy from orbitals= 4.960157531049D+02 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d)|C9H12O2|AP6715|22- Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,2.2684015653,-0 .0017185403,0.3626078995|C,0.4225843518,0.7781707442,-0.7947527193|C,0 .42174505,-0.7764594433,-0.7968682733|H,2.1326702339,-0.0031375596,1.4 569713911|H,0.4108219686,1.1877865507,-1.8095035937|H,0.4095360596,-1. 1832997081,-1.8127297584|H,3.3402415998,-0.0019775181,0.1290760036|O,1 .6708829845,-1.1455470614,-0.2112987186|O,1.6721150835,1.144315292,-0. 2081737744|C,-0.8137222999,1.2961740207,-0.0141884117|H,-0.8369716256, 2.3897890919,-0.0356002877|C,-2.0263297864,0.6717697924,-0.6729199699| H,-2.825590644,1.2787566422,-1.0901251621|C,-2.0270518863,-0.667750591 6,-0.6747403684|H,-2.8269658703,-1.2727392121,-1.0935929612|C,-0.81511 88946,-1.2952499561,-0.0177105948|H,-0.839546678,-2.3887770961,-0.0420 960663|C,-0.7390281793,-0.7788717998,1.4460782214|H,0.1634281136,-1.17 95344818,1.9191324893|H,-1.5938544111,-1.1702633371,2.0064954638|C,-0. 7381907433,0.7757365119,1.4481914508|H,0.1646960912,1.1741389865,1.922 3315305|H,-1.5925960831,1.1665236729,2.0096712098||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.58488|RMSD=8.193e-009|RMSF=5.799e-005|Dipole=- 0.5496138,0.0002481,0.0345313|Quadrupole=0.2672311,-1.3378223,1.070591 2,-0.0031272,1.6622534,-0.0041902|PG=C01 [X(C9H12O2)]||@ "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 8 minutes 27.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 19:53:22 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final exo product B3LYP optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2684015653,-0.0017185403,0.3626078995 C,0,0.4225843518,0.7781707442,-0.7947527193 C,0,0.42174505,-0.7764594433,-0.7968682733 H,0,2.1326702339,-0.0031375596,1.4569713911 H,0,0.4108219686,1.1877865507,-1.8095035937 H,0,0.4095360596,-1.1832997081,-1.8127297584 H,0,3.3402415998,-0.0019775181,0.1290760036 O,0,1.6708829845,-1.1455470614,-0.2112987186 O,0,1.6721150835,1.144315292,-0.2081737744 C,0,-0.8137222999,1.2961740207,-0.0141884117 H,0,-0.8369716256,2.3897890919,-0.0356002877 C,0,-2.0263297864,0.6717697924,-0.6729199699 H,0,-2.825590644,1.2787566422,-1.0901251621 C,0,-2.0270518863,-0.6677505916,-0.6747403684 H,0,-2.8269658703,-1.2727392121,-1.0935929612 C,0,-0.8151188946,-1.2952499561,-0.0177105948 H,0,-0.839546678,-2.3887770961,-0.0420960663 C,0,-0.7390281793,-0.7788717998,1.4460782214 H,0,0.1634281136,-1.1795344818,1.9191324893 H,0,-1.5938544111,-1.1702633371,2.0064954638 C,0,-0.7381907433,0.7757365119,1.4481914508 H,0,0.1646960912,1.1741389865,1.9223315305 H,0,-1.5925960831,1.1665236729,2.0096712098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1027 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4124 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5546 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(2,10) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0941 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.5147 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5541 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3395 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.5147 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0941 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5541 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0945 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5546 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0949 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.3616 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.496 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.4959 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.0669 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.067 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.3201 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9024 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9169 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 109.524 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.1155 calculate D2E/DX2 analytically ! ! A11 A(5,2,10) 109.4537 calculate D2E/DX2 analytically ! ! A12 A(9,2,10) 113.8946 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9024 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9168 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.524 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.1155 calculate D2E/DX2 analytically ! ! A17 A(6,3,16) 109.4536 calculate D2E/DX2 analytically ! ! A18 A(8,3,16) 113.8948 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.1085 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.1084 calculate D2E/DX2 analytically ! ! A21 A(2,10,11) 109.9316 calculate D2E/DX2 analytically ! ! A22 A(2,10,12) 106.3536 calculate D2E/DX2 analytically ! ! A23 A(2,10,21) 108.8418 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 112.7395 calculate D2E/DX2 analytically ! ! A25 A(11,10,21) 110.7443 calculate D2E/DX2 analytically ! ! A26 A(12,10,21) 108.0653 calculate D2E/DX2 analytically ! ! A27 A(10,12,13) 121.6977 calculate D2E/DX2 analytically ! ! A28 A(10,12,14) 114.4098 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 123.8864 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 123.8864 calculate D2E/DX2 analytically ! ! A31 A(12,14,16) 114.4098 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 121.6977 calculate D2E/DX2 analytically ! ! A33 A(3,16,14) 106.3535 calculate D2E/DX2 analytically ! ! A34 A(3,16,17) 109.9315 calculate D2E/DX2 analytically ! ! A35 A(3,16,18) 108.8419 calculate D2E/DX2 analytically ! ! A36 A(14,16,17) 112.7395 calculate D2E/DX2 analytically ! ! A37 A(14,16,18) 108.0653 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 110.7443 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 109.0097 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 108.9788 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 109.4864 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.9577 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 111.4023 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9354 calculate D2E/DX2 analytically ! ! A45 A(10,21,18) 109.4864 calculate D2E/DX2 analytically ! ! A46 A(10,21,22) 109.0097 calculate D2E/DX2 analytically ! ! A47 A(10,21,23) 108.9787 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 111.4023 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.9354 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.9577 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 102.0627 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.6936 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -19.1041 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -102.0631 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.6933 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 19.1038 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 115.8077 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,16) -121.5618 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -115.8085 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0004 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,16) 122.6301 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,6) 121.5612 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -122.6307 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,16) -0.0002 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.4381 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -130.5133 calculate D2E/DX2 analytically ! ! D18 D(10,2,9,1) 108.3174 calculate D2E/DX2 analytically ! ! D19 D(3,2,10,11) -178.2123 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,12) -55.8743 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,21) 60.3321 calculate D2E/DX2 analytically ! ! D22 D(5,2,10,11) -55.1882 calculate D2E/DX2 analytically ! ! D23 D(5,2,10,12) 67.1497 calculate D2E/DX2 analytically ! ! D24 D(5,2,10,21) -176.6439 calculate D2E/DX2 analytically ! ! D25 D(9,2,10,11) 64.6702 calculate D2E/DX2 analytically ! ! D26 D(9,2,10,12) -172.9919 calculate D2E/DX2 analytically ! ! D27 D(9,2,10,21) -56.7855 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.4388 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 130.5139 calculate D2E/DX2 analytically ! ! D30 D(16,3,8,1) -108.3168 calculate D2E/DX2 analytically ! ! D31 D(2,3,16,14) 55.8746 calculate D2E/DX2 analytically ! ! D32 D(2,3,16,17) 178.2125 calculate D2E/DX2 analytically ! ! D33 D(2,3,16,18) -60.3318 calculate D2E/DX2 analytically ! ! D34 D(6,3,16,14) -67.1494 calculate D2E/DX2 analytically ! ! D35 D(6,3,16,17) 55.1885 calculate D2E/DX2 analytically ! ! D36 D(6,3,16,18) 176.6442 calculate D2E/DX2 analytically ! ! D37 D(8,3,16,14) 172.9922 calculate D2E/DX2 analytically ! ! D38 D(8,3,16,17) -64.6699 calculate D2E/DX2 analytically ! ! D39 D(8,3,16,18) 56.7858 calculate D2E/DX2 analytically ! ! D40 D(2,10,12,13) -121.9066 calculate D2E/DX2 analytically ! ! D41 D(2,10,12,14) 58.959 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,13) -1.3628 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,14) 179.5029 calculate D2E/DX2 analytically ! ! D44 D(21,10,12,13) 121.3665 calculate D2E/DX2 analytically ! ! D45 D(21,10,12,14) -57.7678 calculate D2E/DX2 analytically ! ! D46 D(2,10,21,18) -60.3085 calculate D2E/DX2 analytically ! ! D47 D(2,10,21,22) 61.7863 calculate D2E/DX2 analytically ! ! D48 D(2,10,21,23) 178.1909 calculate D2E/DX2 analytically ! ! D49 D(11,10,21,18) 178.7331 calculate D2E/DX2 analytically ! ! D50 D(11,10,21,22) -59.1721 calculate D2E/DX2 analytically ! ! D51 D(11,10,21,23) 57.2325 calculate D2E/DX2 analytically ! ! D52 D(12,10,21,18) 54.794 calculate D2E/DX2 analytically ! ! D53 D(12,10,21,22) 176.8888 calculate D2E/DX2 analytically ! ! D54 D(12,10,21,23) -66.7066 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,15) 179.1128 calculate D2E/DX2 analytically ! ! D56 D(10,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D57 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D58 D(13,12,14,16) -179.1128 calculate D2E/DX2 analytically ! ! D59 D(12,14,16,3) -58.9591 calculate D2E/DX2 analytically ! ! D60 D(12,14,16,17) -179.5028 calculate D2E/DX2 analytically ! ! D61 D(12,14,16,18) 57.7679 calculate D2E/DX2 analytically ! ! D62 D(15,14,16,3) 121.9065 calculate D2E/DX2 analytically ! ! D63 D(15,14,16,17) 1.3628 calculate D2E/DX2 analytically ! ! D64 D(15,14,16,18) -121.3665 calculate D2E/DX2 analytically ! ! D65 D(3,16,18,19) -61.7863 calculate D2E/DX2 analytically ! ! D66 D(3,16,18,20) -178.1909 calculate D2E/DX2 analytically ! ! D67 D(3,16,18,21) 60.3085 calculate D2E/DX2 analytically ! ! D68 D(14,16,18,19) -176.8888 calculate D2E/DX2 analytically ! ! D69 D(14,16,18,20) 66.7067 calculate D2E/DX2 analytically ! ! D70 D(14,16,18,21) -54.7939 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,19) 59.1721 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,20) -57.2325 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,21) -178.7331 calculate D2E/DX2 analytically ! ! D74 D(16,18,21,10) 0.0 calculate D2E/DX2 analytically ! ! D75 D(16,18,21,22) -120.6505 calculate D2E/DX2 analytically ! ! D76 D(16,18,21,23) 120.3137 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,10) 120.6505 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -119.0358 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,10) -120.3137 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 119.0358 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0 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 2.268402 -0.001719 0.362608 2 6 0 0.422584 0.778171 -0.794753 3 6 0 0.421745 -0.776459 -0.796868 4 1 0 2.132670 -0.003138 1.456971 5 1 0 0.410822 1.187787 -1.809504 6 1 0 0.409536 -1.183300 -1.812730 7 1 0 3.340242 -0.001978 0.129076 8 8 0 1.670883 -1.145547 -0.211299 9 8 0 1.672115 1.144315 -0.208174 10 6 0 -0.813722 1.296174 -0.014188 11 1 0 -0.836972 2.389789 -0.035600 12 6 0 -2.026330 0.671770 -0.672920 13 1 0 -2.825591 1.278757 -1.090125 14 6 0 -2.027052 -0.667751 -0.674740 15 1 0 -2.826966 -1.272739 -1.093593 16 6 0 -0.815119 -1.295250 -0.017711 17 1 0 -0.839547 -2.388777 -0.042096 18 6 0 -0.739028 -0.778872 1.446078 19 1 0 0.163428 -1.179534 1.919132 20 1 0 -1.593854 -1.170263 2.006495 21 6 0 -0.738191 0.775737 1.448191 22 1 0 0.164696 1.174139 1.922332 23 1 0 -1.592596 1.166524 2.009671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314034 0.000000 3 C 2.314033 1.554632 0.000000 4 H 1.102749 2.933445 2.933443 0.000000 5 H 3.095738 1.094369 2.209935 3.879809 0.000000 6 H 3.095740 2.209935 1.094369 3.879809 2.371089 7 H 1.096986 3.158293 3.158293 1.794864 3.708791 8 O 1.412353 2.366296 1.428098 2.073999 3.096201 9 O 1.412354 1.428098 2.366297 2.073998 2.038874 10 C 3.365411 1.551149 2.536686 3.540304 2.175871 11 H 3.939698 2.181767 3.491279 4.095441 2.479623 12 C 4.468850 2.454250 2.847069 4.721146 2.738212 13 H 5.449661 3.299768 3.854232 5.719729 3.316647 14 C 4.468849 2.847070 2.454249 4.721143 3.267099 15 H 5.449659 3.854233 3.299767 5.719725 4.129163 16 C 3.365407 2.536686 1.551149 3.540297 3.298321 17 H 3.939692 3.491278 2.181767 4.095431 4.180784 18 C 3.289758 2.965645 2.525512 2.974649 3.973501 19 H 2.870702 3.356329 2.757872 2.339961 4.423589 20 H 4.357165 3.963510 3.475136 3.943494 4.913347 21 C 3.289761 2.525511 2.965646 2.974654 3.478878 22 H 2.870706 2.757869 3.356331 2.339971 3.739968 23 H 4.357168 3.475135 3.963511 3.943500 4.312799 6 7 8 9 10 6 H 0.000000 7 H 3.708796 0.000000 8 O 2.038873 2.051917 0.000000 9 O 3.096207 2.051919 2.289865 0.000000 10 C 3.298318 4.354439 3.489143 2.498015 0.000000 11 H 4.180782 4.816303 4.338065 2.806511 1.094072 12 C 3.267092 5.467835 4.145494 3.757364 1.514670 13 H 4.129155 6.414376 5.183422 4.585332 2.281569 14 C 2.738206 5.467834 3.757365 4.145492 2.401145 15 H 3.316640 6.414375 4.585332 5.183421 3.437671 16 C 2.175869 4.354437 2.498018 3.489139 2.591427 17 H 2.479622 4.816300 2.806512 4.338060 3.685147 18 C 3.478878 4.356432 2.947715 3.499830 2.538459 19 H 3.739970 3.831852 2.610041 3.493114 3.289633 20 H 4.312798 5.406931 3.946864 4.574778 3.282542 21 C 3.973501 4.356434 3.499839 2.947706 1.554064 22 H 4.423590 3.831854 3.493125 2.610030 2.173086 23 H 4.913344 5.406933 4.574787 3.946856 2.172432 11 12 13 14 15 11 H 0.000000 12 C 2.184568 0.000000 13 H 2.510184 1.086881 0.000000 14 C 3.342655 1.339522 2.144551 0.000000 15 H 4.300412 2.144551 2.551499 1.086881 0.000000 16 C 3.685147 2.401145 3.437671 1.514670 2.281569 17 H 4.778571 3.342655 4.300412 2.184569 2.510184 18 C 3.499339 2.872570 3.875552 2.483792 3.324653 19 H 4.190686 3.865372 4.902352 3.433410 4.245899 20 H 4.173368 3.280151 4.135690 2.762102 3.337906 21 C 2.194667 2.483792 3.324653 2.872570 3.875552 22 H 2.512895 3.433409 4.245899 3.865372 4.902352 23 H 2.500096 2.762101 3.337905 3.280149 4.135689 16 17 18 19 20 16 C 0.000000 17 H 1.094072 0.000000 18 C 1.554064 2.194667 0.000000 19 H 2.173087 2.512895 1.094869 0.000000 20 H 2.172432 2.500097 1.094524 1.759477 0.000000 21 C 2.538459 3.499339 1.554610 2.204039 2.197903 22 H 3.289633 4.190686 2.204039 2.353676 2.931860 23 H 3.282541 4.173367 2.197903 2.931861 2.336790 21 22 23 21 C 0.000000 22 H 1.094869 0.000000 23 H 1.094524 1.759478 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 -2.290294 -0.000001 0.307749 2 6 0 -0.428302 -0.777313 -0.825177 3 6 0 -0.428302 0.777319 -0.825171 4 1 0 -2.169625 -0.000003 1.403876 5 1 0 -0.402358 -1.185536 -1.840226 6 1 0 -0.402353 1.185552 -1.840215 7 1 0 -3.358822 -0.000003 0.059500 8 8 0 -1.685580 1.144932 -0.256334 9 8 0 -1.685575 -1.144933 -0.256334 10 6 0 0.797444 -1.295713 -0.028390 11 1 0 0.821597 -2.389285 -0.050965 12 6 0 2.018646 -0.669755 -0.669536 13 1 0 2.823907 -1.275740 -1.076535 14 6 0 2.018644 0.669767 -0.669528 15 1 0 2.823904 1.275759 -1.076520 16 6 0 0.797441 1.295714 -0.028375 17 1 0 0.821590 2.389286 -0.050938 18 6 0 0.701518 0.777297 1.433527 19 1 0 -0.207582 1.176826 1.894670 20 1 0 1.548338 1.168385 2.006177 21 6 0 0.701520 -0.777313 1.433518 22 1 0 -0.207578 -1.176850 1.894656 23 1 0 1.548343 -1.168404 2.006163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115100 1.1809907 1.0821762 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.328029284665 -0.000002346943 0.581561080116 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.328029284665 -0.000002346943 0.581561080116 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.328029284665 -0.000002346943 0.581561080116 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.328029284665 -0.000002346943 0.581561080116 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.809372921795 -1.468907943648 -1.559359454077 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.809372921795 -1.468907943648 -1.559359454077 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.809372921795 -1.468907943648 -1.559359454077 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.809372921795 -1.468907943648 -1.559359454077 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -0.809374289941 1.468920496819 -1.559347086645 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -0.809374289941 1.468920496819 -1.559347086645 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -0.809374289941 1.468920496819 -1.559347086645 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -0.809374289941 1.468920496819 -1.559347086645 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.099996880304 -0.000005144650 2.652941709039 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.099996880304 -0.000005144650 2.652941709039 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.760346514232 -2.240339225138 -3.477522717001 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.760346514232 -2.240339225138 -3.477522717001 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.760337605024 2.240369248007 -3.477502891145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.760337605024 2.240369248007 -3.477502891145 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.347253581580 -0.000004877994 0.112439454370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.347253581580 -0.000004877994 0.112439454370 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.185285159834 2.163608429429 -0.484400254234 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.185285159834 2.163608429429 -0.484400254234 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.185285159834 2.163608429429 -0.484400254234 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.185285159834 2.163608429429 -0.484400254234 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.185275563508 -2.163608956332 -0.484401583809 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.185275563508 -2.163608956332 -0.484401583809 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.185275563508 -2.163608956332 -0.484401583809 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.185275563508 -2.163608956332 -0.484401583809 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.506951183757 -2.448542453309 -0.053649347684 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.506951183757 -2.448542453309 -0.053649347684 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.506951183757 -2.448542453309 -0.053649347684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.506951183757 -2.448542453309 -0.053649347684 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 1.552593510767 -4.515094236194 -0.096309284006 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 1.552593510767 -4.515094236194 -0.096309284006 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 3.814687671392 -1.265653478251 -1.265239878501 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 3.814687671392 -1.265653478251 -1.265239878501 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 3.814687671392 -1.265653478251 -1.265239878501 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 3.814687671392 -1.265653478251 -1.265239878501 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.336410967656 -2.410798936185 -2.034355435555 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.336410967656 -2.410798936185 -2.034355435555 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.814684407463 1.265675902334 -1.265224654186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.814684407463 1.265675902334 -1.265224654186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.814684407463 1.265675902334 -1.265224654186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.814684407463 1.265675902334 -1.265224654186 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 5.336404348320 2.410834611182 -2.034327075012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 5.336404348320 2.410834611182 -2.034327075012 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 1.506944176093 2.448544391310 -0.053620767794 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 1.506944176093 2.448544391310 -0.053620767794 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 1.506944176093 2.448544391310 -0.053620767794 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 1.506944176093 2.448544391310 -0.053620767794 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.552580125212 4.515096821091 -0.096258289428 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.552580125212 4.515096821091 -0.096258289428 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 1.325676353100 1.468878588039 2.708973167166 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 1.325676353100 1.468878588039 2.708973167166 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 1.325676353100 1.468878588039 2.708973167166 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 1.325676353100 1.468878588039 2.708973167166 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 -0.392272863670 2.223878870240 3.580407173677 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 -0.392272863670 2.223878870240 3.580407173677 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 2.925935049683 2.207927761001 3.791124899117 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 2.925935049683 2.207927761001 3.791124899117 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 1.325681283913 -1.468908505402 2.708956511961 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 1.325681283913 -1.468908505402 2.708956511961 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 1.325681283913 -1.468908505402 2.708956511961 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 1.325681283913 -1.468908505402 2.708956511961 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -0.392265579886 -2.223924144824 3.580381230776 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -0.392265579886 -2.223924144824 3.580381230776 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 2.925943333882 -2.207964437008 3.791098507378 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 2.925943333882 -2.207964437008 3.791098507378 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8656505364 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 2\Final exo product B3LYP optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879978 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-13 5.85D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.44D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37305 1.39221 1.48524 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82175 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15595 4.01867 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 0.00018 0.00080 -0.00003 0.00000 4 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00007 -0.00298 -0.01388 0.00267 0.00000 7 3PX -0.00001 -0.00054 -0.00080 0.00169 0.00000 8 3PY -0.00121 0.00003 0.00000 0.00000 0.00002 9 3PZ 0.00002 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 14 4XZ 0.00000 -0.00008 -0.00005 -0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 0.00000 -0.00016 0.70214 0.70266 17 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 18 2PX 0.00025 -0.00020 -0.00001 -0.00041 -0.00030 19 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 20 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 21 3S 0.00166 -0.00129 0.00126 -0.01052 -0.02626 22 3PX -0.00126 0.00069 -0.00074 -0.00038 -0.00034 23 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 24 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00481 25 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 26 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 27 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 28 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 29 4XZ 0.00006 -0.00006 -0.00014 -0.00009 -0.00006 30 4YZ 0.00002 -0.00005 0.00001 0.00011 -0.00003 31 3 C 1S 0.00001 0.00000 -0.00016 0.70229 -0.70251 32 2S 0.00011 0.00017 -0.00039 0.03512 -0.03656 33 2PX -0.00025 -0.00019 -0.00001 -0.00041 0.00030 34 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 35 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 36 3S -0.00171 -0.00121 0.00126 -0.01053 0.02625 37 3PX 0.00129 0.00064 -0.00074 -0.00038 0.00034 38 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 39 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 40 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 41 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 42 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 43 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 44 4XZ -0.00007 -0.00005 -0.00014 -0.00009 0.00006 45 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 47 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 48 5 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 49 2S 0.00002 0.00009 0.00025 0.00147 0.00095 50 6 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 51 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00012 0.00230 0.00035 0.00000 54 8 O 1S 0.71746 0.68608 -0.00008 -0.00007 0.00019 55 2S 0.01854 0.01781 -0.00003 -0.00010 0.00066 56 2PX 0.00024 0.00022 0.00010 -0.00009 0.00006 57 2PY -0.00061 -0.00055 0.00002 -0.00001 -0.00002 58 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 59 3S 0.00970 0.00913 0.00133 0.00109 -0.00555 60 3PX 0.00034 0.00019 -0.00062 0.00055 -0.00151 61 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 62 3PZ -0.00007 -0.00009 0.00032 -0.00027 0.00005 63 4XX -0.00599 -0.00569 -0.00018 -0.00036 0.00054 64 4YY -0.00597 -0.00578 -0.00050 -0.00005 0.00049 65 4ZZ -0.00596 -0.00568 0.00000 -0.00017 0.00042 66 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 67 4XZ 0.00001 0.00004 0.00017 0.00022 -0.00029 68 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 69 9 O 1S -0.68607 0.71746 -0.00008 -0.00007 -0.00019 70 2S -0.01773 0.01862 -0.00003 -0.00010 -0.00066 71 2PX -0.00023 0.00023 0.00010 -0.00009 -0.00006 72 2PY -0.00058 0.00058 -0.00002 0.00001 -0.00002 73 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 74 3S -0.00929 0.00956 0.00133 0.00109 0.00555 75 3PX -0.00033 0.00021 -0.00062 0.00055 0.00151 76 3PY -0.00022 0.00039 -0.00027 -0.00042 0.00060 77 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 78 4XX 0.00573 -0.00596 -0.00018 -0.00036 -0.00054 79 4YY 0.00571 -0.00604 -0.00050 -0.00005 -0.00049 80 4ZZ 0.00570 -0.00595 0.00000 -0.00017 -0.00042 81 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 82 4XZ -0.00001 0.00004 0.00017 0.00022 0.00029 83 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 84 10 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 85 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 86 2PX 0.00003 -0.00005 0.00000 0.00008 -0.00023 87 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 88 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 89 3S -0.00048 0.00013 -0.00126 0.00328 0.00682 90 3PX -0.00014 0.00026 0.00031 -0.00184 -0.00257 91 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 92 3PZ -0.00003 -0.00025 -0.00064 -0.00045 -0.00021 93 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 94 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 95 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 96 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 97 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 98 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 99 11 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 100 2S -0.00004 0.00002 -0.00026 0.00016 0.00019 101 12 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 102 2S -0.00011 0.00009 -0.00009 -0.00022 -0.00022 103 2PX 0.00003 -0.00002 0.00002 0.00007 0.00009 104 2PY 0.00001 0.00001 -0.00005 -0.00002 0.00004 105 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 106 3S 0.00100 -0.00048 0.00015 0.00059 -0.00006 107 3PX -0.00058 0.00027 -0.00033 -0.00023 -0.00018 108 3PY 0.00029 0.00005 0.00029 -0.00011 -0.00053 109 3PZ 0.00019 -0.00005 0.00014 0.00008 0.00009 110 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 111 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 112 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 113 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 114 4XZ -0.00001 0.00000 -0.00002 0.00004 0.00006 115 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 116 13 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 117 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 118 14 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 119 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 120 2PX -0.00003 -0.00002 0.00002 0.00007 -0.00009 121 2PY 0.00001 -0.00001 0.00005 0.00002 0.00004 122 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 123 3S -0.00102 -0.00044 0.00015 0.00059 0.00006 124 3PX 0.00060 0.00024 -0.00033 -0.00023 0.00018 125 3PY 0.00029 -0.00007 -0.00029 0.00011 -0.00053 126 3PZ -0.00019 -0.00004 0.00014 0.00008 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146 4ZZ -0.00444 147 4XY 0.00600 148 4XZ 0.01053 149 4YZ 0.00589 150 17 H 1S 0.53498 151 2S 0.33522 152 18 C 1S 1.99223 153 2S 0.68035 154 2PX 0.72682 155 2PY 0.68418 156 2PZ 0.68604 157 3S 0.59557 158 3PX 0.33935 159 3PY 0.27163 160 3PZ 0.27918 161 4XX 0.00595 162 4YY -0.00232 163 4ZZ -0.00199 164 4XY 0.00707 165 4XZ 0.00963 166 4YZ 0.00715 167 19 H 1S 0.53027 168 2S 0.31902 169 20 H 1S 0.53167 170 2S 0.32674 171 21 C 1S 1.99223 172 2S 0.68035 173 2PX 0.72683 174 2PY 0.68418 175 2PZ 0.68604 176 3S 0.59557 177 3PX 0.33935 178 3PY 0.27163 179 3PZ 0.27918 180 4XX 0.00595 181 4YY -0.00232 182 4ZZ -0.00199 183 4XY 0.00707 184 4XZ 0.00963 185 4YZ 0.00715 186 22 H 1S 0.53027 187 2S 0.31902 188 23 H 1S 0.53167 189 2S 0.32674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641962 -0.057772 -0.057772 0.352789 0.005694 0.005694 2 C -0.057772 4.895964 0.330848 0.002013 0.375349 -0.036497 3 C -0.057772 0.330848 4.895963 0.002012 -0.036497 0.375349 4 H 0.352789 0.002013 0.002012 0.701781 -0.000608 -0.000608 5 H 0.005694 0.375349 -0.036497 -0.000608 0.615009 -0.006016 6 H 0.005694 -0.036497 0.375349 -0.000608 -0.006016 0.615009 7 H 0.373222 0.002830 0.002830 -0.073482 0.000248 0.000248 8 O 0.264208 -0.032038 0.227048 -0.053405 0.002697 -0.042461 9 O 0.264207 0.227048 -0.032038 -0.053405 -0.042461 0.002697 10 C 0.001076 0.347116 -0.048201 0.002675 -0.063393 0.003266 11 H -0.000360 -0.036973 0.005516 0.000073 -0.004994 -0.000168 12 C -0.000127 -0.033693 -0.017402 -0.000110 0.002431 0.001584 13 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 14 C -0.000127 -0.017402 -0.033693 -0.000110 0.001584 0.002431 15 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 16 C 0.001076 -0.048201 0.347116 0.002675 0.003266 -0.063394 17 H -0.000360 0.005517 -0.036973 0.000073 -0.000168 -0.004994 18 C 0.000601 -0.024581 -0.025786 -0.001133 0.000110 0.006121 19 H -0.000480 0.002526 -0.009895 0.000190 -0.000040 0.000255 20 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 21 C 0.000601 -0.025786 -0.024581 -0.001133 0.006121 0.000110 22 H -0.000480 -0.009895 0.002526 0.000190 0.000255 -0.000040 23 H 0.000015 0.004510 0.000201 0.000022 -0.000159 0.000008 7 8 9 10 11 12 1 C 0.373222 0.264208 0.264207 0.001076 -0.000360 -0.000127 2 C 0.002830 -0.032038 0.227048 0.347116 -0.036973 -0.033693 3 C 0.002830 0.227048 -0.032038 -0.048201 0.005516 -0.017402 4 H -0.073482 -0.053405 -0.053405 0.002675 0.000073 -0.000110 5 H 0.000248 0.002697 -0.042461 -0.063393 -0.004994 0.002431 6 H 0.000248 -0.042461 0.002697 0.003266 -0.000168 0.001584 7 H 0.617890 -0.033600 -0.033600 -0.000426 -0.000002 0.000015 8 O -0.033600 8.257473 -0.048507 -0.001098 -0.000074 0.000846 9 O -0.033600 -0.048507 8.257474 -0.045177 0.000839 0.002474 10 C -0.000426 -0.001098 -0.045177 5.070547 0.370090 0.345817 11 H -0.000002 -0.000074 0.000839 0.370090 0.610101 -0.035311 12 C 0.000015 0.000846 0.002474 0.345817 -0.035311 4.978395 13 H 0.000000 0.000003 -0.000051 -0.041981 -0.005881 0.366283 14 C 0.000015 0.002474 0.000846 -0.051475 0.006776 0.654522 15 H 0.000000 -0.000051 0.000003 0.005506 -0.000131 -0.047069 16 C -0.000426 -0.045177 -0.001098 0.009581 -0.000011 -0.051474 17 H -0.000002 0.000839 -0.000074 -0.000011 0.000000 0.006776 18 C 0.000148 -0.001634 0.000883 -0.039856 0.005162 -0.033367 19 H 0.000119 0.009463 -0.000389 0.001503 -0.000134 0.000880 20 H -0.000002 0.000158 -0.000019 0.001613 -0.000145 0.002125 21 C 0.000148 0.000883 -0.001634 0.345633 -0.040577 -0.025714 22 H 0.000119 -0.000389 0.009463 -0.033509 -0.001200 0.005132 23 H -0.000002 -0.000019 0.000158 -0.030500 -0.002393 -0.004798 13 14 15 16 17 18 1 C 0.000001 -0.000127 0.000001 0.001076 -0.000360 0.000601 2 C 0.002220 -0.017402 0.000008 -0.048201 0.005517 -0.024581 3 C 0.000008 -0.033693 0.002220 0.347116 -0.036973 -0.025786 4 H 0.000000 -0.000110 0.000000 0.002675 0.000073 -0.001133 5 H 0.000333 0.001584 0.000010 0.003266 -0.000168 0.000110 6 H 0.000010 0.002431 0.000333 -0.063394 -0.004994 0.006121 7 H 0.000000 0.000015 0.000000 -0.000426 -0.000002 0.000148 8 O 0.000003 0.002474 -0.000051 -0.045177 0.000839 -0.001634 9 O -0.000051 0.000846 0.000003 -0.001098 -0.000074 0.000883 10 C -0.041981 -0.051475 0.005506 0.009581 -0.000011 -0.039856 11 H -0.005881 0.006776 -0.000131 -0.000011 0.000000 0.005162 12 C 0.366283 0.654522 -0.047069 -0.051474 0.006776 -0.033367 13 H 0.592960 -0.047069 -0.006582 0.005506 -0.000131 -0.000176 14 C -0.047069 4.978396 0.366283 0.345816 -0.035311 -0.025714 15 H -0.006582 0.366283 0.592960 -0.041981 -0.005881 0.003483 16 C 0.005506 0.345816 -0.041981 5.070548 0.370090 0.345633 17 H -0.000131 -0.035311 -0.005881 0.370090 0.610101 -0.040577 18 C -0.000176 -0.025714 0.003483 0.345633 -0.040577 5.086300 19 H 0.000019 0.005132 -0.000181 -0.033509 -0.001200 0.362107 20 H -0.000003 -0.004798 0.000493 -0.030500 -0.002393 0.368588 21 C 0.003483 -0.033367 -0.000176 -0.039856 0.005162 0.357692 22 H -0.000181 0.000880 0.000019 0.001503 -0.000134 -0.032808 23 H 0.000493 0.002125 -0.000003 0.001613 -0.000145 -0.030335 19 20 21 22 23 1 C -0.000480 0.000015 0.000601 -0.000480 0.000015 2 C 0.002526 0.000201 -0.025786 -0.009895 0.004510 3 C -0.009895 0.004510 -0.024581 0.002526 0.000201 4 H 0.000190 0.000022 -0.001133 0.000190 0.000022 5 H -0.000040 0.000008 0.006121 0.000255 -0.000159 6 H 0.000255 -0.000159 0.000110 -0.000040 0.000008 7 H 0.000119 -0.000002 0.000148 0.000119 -0.000002 8 O 0.009463 0.000158 0.000883 -0.000389 -0.000019 9 O -0.000389 -0.000019 -0.001634 0.009463 0.000158 10 C 0.001503 0.001613 0.345633 -0.033509 -0.030500 11 H -0.000134 -0.000145 -0.040577 -0.001200 -0.002393 12 C 0.000880 0.002125 -0.025714 0.005132 -0.004798 13 H 0.000019 -0.000003 0.003483 -0.000181 0.000493 14 C 0.005132 -0.004798 -0.033367 0.000880 0.002125 15 H -0.000181 0.000493 -0.000176 0.000019 -0.000003 16 C -0.033509 -0.030500 -0.039856 0.001503 0.001613 17 H -0.001200 -0.002393 0.005162 -0.000134 -0.000145 18 C 0.362107 0.368588 0.357692 -0.032808 -0.030335 19 H 0.587262 -0.035696 -0.032808 -0.009996 0.004162 20 H -0.035696 0.591211 -0.030335 0.004162 -0.010652 21 C -0.032808 -0.030335 5.086300 0.362107 0.368588 22 H -0.009996 0.004162 0.362107 0.587262 -0.035696 23 H 0.004162 -0.010652 0.368588 -0.035696 0.591211 Mulliken charges: 1 1 C 0.206314 2 C 0.126688 3 C 0.126688 4 H 0.119481 5 H 0.141225 6 H 0.141225 7 H 0.143710 8 O -0.507637 9 O -0.507638 10 C -0.148797 11 H 0.129801 12 C -0.118214 13 H 0.130734 14 C -0.118214 15 H 0.130734 16 C -0.148797 17 H 0.129801 18 C -0.280860 19 H 0.150712 20 H 0.141596 21 C -0.280860 22 H 0.150712 23 H 0.141595 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469505 2 C 0.267913 3 C 0.267913 8 O -0.507637 9 O -0.507638 10 C -0.018996 12 C 0.012521 14 C 0.012520 16 C -0.018996 18 C 0.011447 21 C 0.011448 APT charges: 1 1 C 0.841408 2 C 0.439905 3 C 0.439906 4 H -0.105721 5 H -0.066551 6 H -0.066550 7 H -0.075986 8 O -0.690646 9 O -0.690646 10 C 0.045597 11 H -0.046242 12 C -0.029106 13 H 0.006839 14 C -0.029106 15 H 0.006839 16 C 0.045596 17 H -0.046242 18 C 0.072401 19 H -0.023015 20 H -0.039032 21 C 0.072401 22 H -0.023015 23 H -0.039032 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659701 2 C 0.373354 3 C 0.373355 8 O -0.690646 9 O -0.690646 10 C -0.000645 12 C -0.022267 14 C -0.022268 16 C -0.000646 18 C 0.010354 21 C 0.010354 Electronic spatial extent (au): = 1323.8332 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= -2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0225 YYY= 0.0001 ZZZ= -2.8512 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5949 XZZ= -5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6949 YYYY= -446.1383 ZZZZ= -383.2119 XXXY= 0.0002 XXXZ= -18.3464 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7475 ZZZY= 0.0001 XXYY= -234.1623 XXZZ= -209.6005 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= -4.0965 ZZXY= 0.0000 N-N= 6.768656505364D+02 E-N=-2.518923516516D+03 KE= 4.960157528298D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185320 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082180 2.272904 13 O -0.991858 2.736007 14 O -0.862673 1.369834 15 O -0.752367 1.586287 16 O -0.749562 1.504887 17 O -0.741182 1.507961 18 O -0.641570 1.710406 19 O -0.618471 1.581066 20 O -0.592237 1.505137 21 O -0.587800 1.480911 22 O -0.527941 1.019408 23 O -0.509547 1.090733 24 O -0.497701 1.537377 25 O -0.485262 1.473039 26 O -0.448347 1.147937 27 O -0.437964 1.530525 28 O -0.433314 1.390935 29 O -0.405295 1.380802 30 O -0.405045 1.341064 31 O -0.394953 1.177185 32 O -0.386049 1.201119 33 O -0.376009 1.489382 34 O -0.351925 1.595994 35 O -0.335971 2.232339 36 O -0.323677 1.652708 37 O -0.307108 1.458549 38 O -0.299960 1.564028 39 O -0.262197 2.081975 40 O -0.261261 1.597133 41 O -0.237735 1.751466 42 V 0.012001 1.420131 43 V 0.081308 0.928634 44 V 0.101525 1.057233 45 V 0.109085 0.991362 46 V 0.130886 1.874979 47 V 0.135916 1.155906 48 V 0.140623 1.546454 49 V 0.144995 1.066046 50 V 0.154699 1.194899 51 V 0.171914 1.351372 52 V 0.173280 1.563181 53 V 0.176102 1.276548 54 V 0.202035 1.723173 55 V 0.205304 1.205819 56 V 0.210667 1.601289 57 V 0.220244 1.666766 58 V 0.223652 1.690851 59 V 0.227627 1.186326 60 V 0.239906 1.564310 61 V 0.246744 1.897529 62 V 0.255221 1.660890 63 V 0.280589 1.671456 64 V 0.317097 2.495803 65 V 0.345306 1.893892 66 V 0.398421 2.188068 67 V 0.422391 2.115047 68 V 0.487673 1.683423 69 V 0.500292 1.874983 70 V 0.516241 1.797111 71 V 0.538632 1.935791 72 V 0.552039 2.649893 73 V 0.555047 2.022791 74 V 0.564200 2.301584 75 V 0.595793 2.315350 76 V 0.595977 2.435890 77 V 0.611269 2.342549 78 V 0.622505 2.207560 79 V 0.635243 2.521466 80 V 0.640669 2.283234 81 V 0.667165 2.358619 82 V 0.675206 2.460639 83 V 0.678650 2.701704 84 V 0.710876 2.371464 85 V 0.711420 2.257603 86 V 0.768237 2.206842 87 V 0.784683 2.153919 88 V 0.807886 2.693038 89 V 0.810954 2.249253 90 V 0.825024 2.395163 91 V 0.831579 2.609380 92 V 0.845348 2.784485 93 V 0.848273 2.792932 94 V 0.852546 2.492533 95 V 0.864612 2.688590 96 V 0.867537 2.607175 97 V 0.880280 2.586378 98 V 0.899000 2.533279 99 V 0.916036 2.689562 100 V 0.920730 2.403192 101 V 0.933708 2.518217 102 V 0.940890 2.862076 103 V 0.948590 2.797676 104 V 0.963654 2.540172 105 V 1.026823 2.599967 106 V 1.032056 2.802272 107 V 1.087935 2.312705 108 V 1.106551 2.872542 109 V 1.112243 3.112482 110 V 1.160047 2.386153 111 V 1.174793 2.557220 112 V 1.198248 2.562493 113 V 1.213515 2.288459 114 V 1.256047 2.482533 115 V 1.304691 2.609015 116 V 1.330204 2.550716 117 V 1.373055 2.938939 118 V 1.392208 2.868382 119 V 1.485236 2.626409 120 V 1.488909 2.678649 121 V 1.532445 2.725639 122 V 1.583313 2.743488 123 V 1.608993 2.758658 124 V 1.626640 2.900423 125 V 1.638737 2.834853 126 V 1.671435 2.897494 127 V 1.699201 2.985529 128 V 1.712287 3.009320 129 V 1.743284 2.988663 130 V 1.766139 3.038815 131 V 1.771460 3.106084 132 V 1.781175 3.047473 133 V 1.835460 3.347828 134 V 1.837235 3.057166 135 V 1.871273 3.326243 136 V 1.905990 3.274546 137 V 1.925468 3.387350 138 V 1.932740 3.290490 139 V 1.997074 3.524972 140 V 2.011354 3.877171 141 V 2.014800 3.693332 142 V 2.021784 3.390630 143 V 2.051476 3.637634 144 V 2.056797 3.502478 145 V 2.072633 3.515841 146 V 2.096435 3.527802 147 V 2.124974 3.542153 148 V 2.129598 3.629513 149 V 2.187379 3.452645 150 V 2.210561 3.741692 151 V 2.216166 3.874015 152 V 2.244084 3.805987 153 V 2.263054 3.674958 154 V 2.310619 3.759561 155 V 2.366546 3.767898 156 V 2.373210 3.814511 157 V 2.391229 3.785350 158 V 2.412334 3.733811 159 V 2.441146 4.009336 160 V 2.463032 3.895638 161 V 2.468382 3.929067 162 V 2.488340 3.944730 163 V 2.544568 3.988170 164 V 2.572867 4.036109 165 V 2.623860 4.313211 166 V 2.669988 4.162921 167 V 2.676458 4.200248 168 V 2.695469 4.183635 169 V 2.706657 4.236217 170 V 2.726969 4.238462 171 V 2.777135 4.474570 172 V 2.821745 4.340481 173 V 2.825683 4.374269 174 V 2.868958 4.647959 175 V 2.898676 4.626147 176 V 2.926773 4.663692 177 V 2.990726 4.591572 178 V 3.155955 5.126539 179 V 4.018668 10.853964 180 V 4.174556 10.154311 181 V 4.213959 10.609867 182 V 4.268065 10.215046 183 V 4.274132 10.388657 184 V 4.414558 10.638118 185 V 4.428032 10.558994 186 V 4.560061 10.554819 187 V 4.564672 10.637065 188 V 4.712800 11.132479 189 V 5.031565 12.107950 Total kinetic energy from orbitals= 4.960157528298D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 -10.746 0.000 114.202 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 --- -9.1018 -1.7767 -0.0008 -0.0007 0.0005 6.7203 Low frequencies --- 109.3000 159.5952 236.6418 Diagonal vibrational polarizability: 12.0957955 3.4685573 9.7950157 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 -- 109.2981 159.5932 236.6411 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0515 7.8247 4.4605 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.00 0.20 0.00 0.19 0.06 0.00 0.10 2 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.00 -0.42 0.00 0.66 0.00 0.14 -0.03 0.00 0.11 5 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 -0.14 -0.01 -0.07 6 1 -0.20 0.09 0.06 0.02 0.02 -0.03 -0.14 0.01 -0.07 7 1 0.00 -0.06 0.00 0.10 0.00 0.64 0.07 0.00 0.02 8 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 0.10 0.01 0.16 9 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 0.10 -0.01 0.16 10 6 -0.06 0.03 0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 -0.12 12 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 0.09 0.00 0.05 13 1 -0.04 -0.14 0.11 0.00 0.00 0.06 0.16 0.00 0.21 14 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 0.09 0.00 0.05 15 1 0.04 -0.14 -0.11 0.00 0.00 0.06 0.16 0.00 0.21 16 6 0.06 0.03 -0.08 -0.02 0.00 0.00 0.01 0.00 -0.11 17 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 -0.12 18 6 0.08 0.14 -0.05 -0.04 0.00 0.00 -0.21 0.00 -0.12 19 1 0.13 0.25 -0.04 -0.03 0.01 0.01 -0.28 0.01 -0.28 20 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 -0.30 -0.01 0.02 21 6 -0.08 0.14 0.05 -0.04 0.00 0.00 -0.21 0.00 -0.12 22 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 -0.28 -0.01 -0.28 23 1 -0.14 0.10 0.11 -0.03 0.01 0.00 -0.30 0.01 0.02 4 5 6 A A A Frequencies -- 250.4017 349.9555 366.8610 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 2 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 3 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 4 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 5 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 6 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 7 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 8 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 9 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 10 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 13 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 14 6 0.01 -0.03 0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 15 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 16 6 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 17 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 18 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 19 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 20 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 21 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 22 1 0.36 -0.17 0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 23 1 0.39 0.21 -0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 7 8 9 A A A Frequencies -- 397.2785 489.1156 584.4437 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4111 1.9171 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 -0.06 0.00 0.06 0.00 2 6 0.09 0.09 0.04 0.02 0.00 -0.11 0.09 -0.03 0.00 3 6 -0.09 0.09 -0.04 0.02 0.00 -0.11 -0.09 -0.03 0.00 4 1 0.00 0.01 0.00 0.02 0.00 -0.05 0.00 0.02 0.00 5 1 0.18 0.07 0.06 0.03 -0.03 -0.10 0.10 -0.04 0.00 6 1 -0.18 0.07 -0.06 0.03 0.03 -0.10 -0.10 -0.04 0.00 7 1 0.00 -0.05 0.00 0.15 0.00 -0.16 0.00 -0.04 0.00 8 8 -0.08 0.09 0.04 0.17 0.01 0.04 -0.06 0.10 0.05 9 8 0.08 0.09 -0.04 0.17 -0.01 0.04 0.06 0.10 -0.05 10 6 0.10 -0.04 0.10 -0.17 -0.02 0.00 0.19 -0.09 -0.02 11 1 0.02 -0.04 -0.05 -0.22 -0.03 0.00 0.09 -0.10 0.12 12 6 0.14 -0.02 0.21 -0.20 0.00 0.08 0.09 -0.13 -0.18 13 1 0.26 0.01 0.41 -0.13 0.04 0.16 0.13 0.04 -0.35 14 6 -0.14 -0.02 -0.21 -0.20 0.00 0.08 -0.09 -0.13 0.18 15 1 -0.26 0.01 -0.41 -0.13 -0.04 0.16 -0.13 0.04 0.35 16 6 -0.10 -0.04 -0.10 -0.17 0.02 0.00 -0.19 -0.09 0.02 17 1 -0.02 -0.04 0.05 -0.22 0.03 0.00 -0.09 -0.10 -0.12 18 6 -0.03 -0.16 -0.09 0.04 0.00 0.01 -0.03 0.09 0.03 19 1 -0.01 -0.17 -0.05 0.19 0.02 0.29 0.10 0.10 0.28 20 1 -0.02 -0.09 -0.15 0.23 -0.03 -0.24 0.14 0.10 -0.23 21 6 0.03 -0.16 0.09 0.04 0.00 0.01 0.03 0.09 -0.03 22 1 0.01 -0.17 0.05 0.19 -0.02 0.29 -0.10 0.10 -0.28 23 1 0.02 -0.09 0.15 0.23 0.03 -0.24 -0.14 0.10 0.23 10 11 12 A A A Frequencies -- 621.1115 638.8541 717.0274 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0468 37.2624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 2 6 0.05 0.05 0.12 -0.10 0.05 -0.21 -0.02 -0.01 -0.06 3 6 -0.05 0.05 -0.12 -0.10 -0.05 -0.21 -0.02 0.01 -0.06 4 1 0.00 -0.04 0.00 -0.03 0.00 0.01 -0.04 0.00 0.02 5 1 0.20 -0.07 0.17 -0.10 -0.19 -0.12 -0.05 -0.06 -0.04 6 1 -0.20 -0.07 -0.17 -0.10 0.19 -0.12 -0.05 0.06 -0.04 7 1 0.00 -0.11 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 8 8 -0.04 0.02 0.02 0.02 0.00 0.03 -0.01 -0.01 0.01 9 8 0.04 0.02 -0.02 0.02 0.00 0.03 -0.01 0.01 0.01 10 6 -0.02 0.03 0.13 -0.03 0.30 0.01 0.02 -0.03 0.02 11 1 -0.02 0.03 -0.05 -0.10 0.29 0.04 0.03 -0.03 0.03 12 6 -0.16 0.06 -0.14 0.14 0.01 -0.07 0.04 0.00 0.12 13 1 -0.31 -0.02 -0.33 -0.03 -0.19 -0.13 -0.30 0.02 -0.60 14 6 0.16 0.06 0.14 0.14 -0.01 -0.07 0.04 0.00 0.12 15 1 0.31 -0.02 0.33 -0.03 0.19 -0.13 -0.30 -0.02 -0.60 16 6 0.02 0.03 -0.13 -0.03 -0.30 0.01 0.02 0.03 0.02 17 1 0.02 0.03 0.05 -0.10 -0.29 0.04 0.03 0.03 0.03 18 6 0.01 -0.11 -0.14 -0.01 -0.05 0.22 0.01 0.01 -0.05 19 1 0.07 -0.04 -0.08 0.04 0.09 0.21 0.05 0.01 0.04 20 1 0.07 -0.09 -0.24 0.07 0.07 0.04 0.06 -0.05 -0.09 21 6 -0.01 -0.11 0.14 -0.01 0.05 0.22 0.01 -0.01 -0.05 22 1 -0.07 -0.04 0.08 0.04 -0.09 0.21 0.05 -0.01 0.04 23 1 -0.07 -0.09 0.24 0.07 -0.07 0.04 0.06 0.05 -0.09 13 14 15 A A A Frequencies -- 743.9984 793.4611 797.3702 Red. masses -- 9.8956 5.1447 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 -0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 2 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 0.03 0.11 0.18 3 6 -0.12 0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 4 1 0.44 0.00 -0.23 0.00 0.03 0.00 0.12 0.00 -0.05 5 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 0.17 0.25 0.13 6 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 7 1 0.16 0.00 0.02 0.00 0.27 0.00 0.04 0.00 0.00 8 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 9 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 10 6 0.04 -0.04 0.01 0.08 0.11 0.01 -0.08 0.20 0.02 11 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 6 0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 13 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 -0.16 -0.15 -0.10 14 6 0.03 0.00 0.00 -0.11 -0.10 0.05 0.03 -0.01 0.03 15 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 16 6 0.04 0.04 0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 17 1 0.16 0.04 0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 18 6 0.00 0.01 0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 19 1 -0.01 0.02 0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 20 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 21 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 22 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 0.07 -0.02 -0.06 23 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 0.08 0.13 -0.28 16 17 18 A A A Frequencies -- 832.7675 835.2472 870.3117 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4249 4.5307 7.1573 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 0.03 0.00 -0.02 2 6 0.02 0.00 0.03 -0.06 0.06 -0.09 -0.02 0.10 0.06 3 6 0.02 0.00 0.03 0.06 0.06 0.09 -0.02 -0.10 0.06 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 -0.03 5 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 -0.01 0.28 -0.02 6 1 -0.01 -0.08 0.00 0.15 0.24 0.17 -0.01 -0.28 -0.02 7 1 0.00 0.00 -0.01 0.00 0.10 0.00 0.02 0.00 0.00 8 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 0.02 0.02 -0.01 9 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 0.02 -0.02 -0.01 10 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 -0.04 -0.02 -0.10 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 -0.19 -0.02 -0.38 12 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 0.03 0.00 0.03 13 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 -0.07 0.01 -0.19 14 6 0.06 0.01 -0.04 -0.06 0.03 0.04 0.03 0.00 0.03 15 1 0.07 0.01 -0.02 -0.14 0.20 0.13 -0.07 -0.01 -0.19 16 6 -0.02 0.05 -0.02 0.00 -0.11 0.03 -0.04 0.02 -0.10 17 1 0.00 0.05 -0.07 0.03 -0.11 0.13 -0.19 0.02 -0.38 18 6 -0.10 0.05 0.04 0.02 0.01 -0.18 0.03 0.13 0.08 19 1 0.19 0.34 0.34 0.01 0.16 -0.32 -0.11 -0.03 -0.05 20 1 0.23 -0.28 -0.22 -0.01 0.16 -0.23 -0.10 0.31 0.15 21 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 0.03 -0.13 0.08 22 1 0.19 -0.34 0.34 -0.01 0.16 0.32 -0.11 0.03 -0.05 23 1 0.23 0.28 -0.22 0.01 0.16 0.23 -0.10 -0.31 0.15 19 20 21 A A A Frequencies -- 952.4223 962.5358 964.1268 Red. masses -- 2.2591 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9579 0.2371 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 2 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 3 6 -0.01 0.00 0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 4 1 0.00 0.07 0.00 0.02 0.00 -0.02 0.00 0.02 0.00 5 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 6 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 7 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 8 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 9 8 0.01 -0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 10 6 0.08 0.04 0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 11 1 0.25 0.05 0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 13 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 14 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 -0.09 0.00 -0.07 15 1 0.35 -0.22 0.19 0.14 0.05 -0.10 0.20 0.08 0.62 16 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 17 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 18 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 19 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 20 1 0.04 0.00 -0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 21 6 0.05 -0.01 0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 22 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 0.03 -0.01 0.12 23 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 0.05 -0.02 -0.15 22 23 24 A A A Frequencies -- 987.5927 999.4950 1025.1734 Red. masses -- 2.7320 4.8963 4.5443 Frc consts -- 1.5699 2.8819 2.8139 IR Inten -- 37.0461 16.5777 10.8242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 2 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 3 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 4 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 5 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 6 1 -0.27 -0.01 0.06 0.33 -0.06 -0.10 0.30 -0.20 0.07 7 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 8 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 9 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 10 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 11 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 13 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 14 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 15 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 16 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 17 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 18 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 19 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 20 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 21 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 22 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 23 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 25 26 27 A A A Frequencies -- 1029.8071 1052.1488 1066.6779 Red. masses -- 2.4747 2.1470 3.1889 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0650 1.0821 11.8184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 2 6 0.05 -0.10 0.01 0.07 -0.05 0.07 0.16 0.05 -0.07 3 6 0.05 0.10 0.01 -0.07 -0.05 -0.07 -0.16 0.05 0.07 4 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.10 0.00 5 1 0.12 -0.41 0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 6 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 7 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 0.00 8 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 0.05 -0.07 9 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 0.05 0.07 10 6 -0.08 0.05 0.07 0.01 0.05 -0.16 0.10 0.00 0.02 11 1 -0.04 0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 12 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 13 1 -0.06 -0.20 0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.10 14 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 15 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.10 16 6 -0.08 -0.05 0.07 -0.01 0.05 0.16 -0.10 0.00 -0.02 17 1 -0.04 -0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 18 6 0.01 0.18 -0.06 0.02 0.02 -0.07 0.12 0.00 0.01 19 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 20 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 21 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 22 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 23 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 0.12 0.06 -0.33 28 29 30 A A A Frequencies -- 1092.5888 1117.5061 1138.1758 Red. masses -- 2.8447 2.7904 2.1704 Frc consts -- 2.0008 2.0532 1.6565 IR Inten -- 24.3492 12.6045 130.2468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.19 2 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 3 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 4 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 0.21 5 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 6 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 7 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 8 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 9 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 10 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 11 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 12 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 13 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 14 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 15 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 16 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 17 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 18 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 19 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 20 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.07 21 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 22 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 23 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.07 31 32 33 A A A Frequencies -- 1155.0895 1169.3503 1191.2095 Red. masses -- 1.2975 1.0812 2.0012 Frc consts -- 1.0200 0.8711 1.6731 IR Inten -- 26.5456 8.3649 111.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 -0.01 0.00 -0.03 0.21 0.00 0.04 2 6 -0.02 -0.04 0.03 0.02 -0.01 0.00 0.05 0.05 -0.03 3 6 -0.02 0.04 0.03 0.02 0.01 0.00 0.05 -0.05 -0.03 4 1 -0.29 0.00 0.12 0.09 0.00 -0.04 -0.49 0.00 0.13 5 1 0.04 -0.23 0.11 -0.07 0.23 -0.10 -0.07 0.18 -0.08 6 1 0.04 0.23 0.11 -0.07 -0.23 -0.10 -0.07 -0.18 -0.08 7 1 0.11 0.00 -0.26 -0.04 0.00 0.09 0.36 0.00 -0.62 8 8 0.02 0.01 -0.04 -0.01 -0.01 0.01 -0.11 0.00 0.02 9 8 0.02 -0.01 -0.04 -0.01 0.01 0.01 -0.11 0.00 0.02 10 6 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.02 -0.01 0.02 11 1 -0.24 0.02 -0.02 0.15 0.02 0.32 0.00 -0.01 0.09 12 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 13 1 0.22 0.43 -0.14 0.16 0.30 -0.08 -0.05 -0.10 0.04 14 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 15 1 0.22 -0.43 -0.14 0.16 -0.30 -0.08 -0.05 0.10 0.04 16 6 -0.01 -0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.01 0.02 17 1 -0.24 -0.02 -0.02 0.15 -0.02 0.32 0.00 0.01 0.09 18 6 0.00 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 19 1 0.01 0.11 -0.08 -0.01 0.01 0.02 0.00 0.04 -0.04 20 1 0.00 -0.05 0.04 0.01 0.34 -0.25 0.01 0.04 -0.04 21 6 0.00 0.01 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 22 1 0.01 -0.11 -0.08 -0.01 -0.01 0.02 0.00 -0.04 -0.04 23 1 0.00 0.05 0.04 0.01 -0.34 -0.25 0.01 -0.04 -0.04 34 35 36 A A A Frequencies -- 1208.3867 1219.2558 1268.6864 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3834 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 2 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 3 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 4 1 0.06 0.00 -0.02 0.00 0.69 0.00 0.00 0.01 0.00 5 1 -0.06 0.05 -0.02 -0.02 0.07 -0.03 -0.05 -0.15 0.03 6 1 -0.06 -0.05 -0.02 0.02 0.07 0.03 0.05 -0.15 -0.03 7 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 8 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 9 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 11 1 -0.20 -0.03 0.31 0.00 0.00 0.04 -0.34 -0.01 -0.06 12 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 13 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 14 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 15 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 16 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 17 1 -0.20 0.03 0.31 0.00 0.00 -0.04 0.34 -0.01 0.06 18 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 19 1 0.02 0.40 -0.34 0.00 0.00 0.01 -0.04 -0.40 0.13 20 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 -0.04 0.39 -0.10 21 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 22 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 0.04 -0.40 -0.13 23 1 0.01 0.02 0.05 0.01 -0.01 -0.01 0.04 0.39 0.10 37 38 39 A A A Frequencies -- 1289.1726 1303.4478 1326.1222 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0147 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 2 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 3 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 4 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 5 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 6 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.09 7 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 8 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 9 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 10 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 11 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 12 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 13 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 14 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 15 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 16 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 17 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 18 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 19 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.23 0.15 20 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 0.21 -0.11 21 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 22 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.23 -0.15 23 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 40 41 42 A A A Frequencies -- 1338.2112 1348.1792 1372.8881 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 3 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 4 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 5 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 6 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 7 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 8 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 9 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 10 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 12 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 13 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 14 6 -0.02 0.04 0.01 -0.03 0.02 0.01 -0.02 0.01 0.01 15 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 16 6 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 17 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 18 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 19 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 20 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 21 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 22 1 0.01 0.15 0.12 0.00 0.18 0.17 -0.01 0.19 0.20 23 1 -0.02 0.05 0.05 -0.03 0.37 0.29 0.00 0.08 0.06 43 44 45 A A A Frequencies -- 1379.6283 1394.4744 1397.2929 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2752 0.2829 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 3 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 5 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 6 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 7 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 8 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 9 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 10 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 11 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 12 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 13 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 14 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 15 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 16 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 17 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 18 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 19 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 20 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 21 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 22 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 23 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 46 47 48 A A A Frequencies -- 1410.5445 1458.1030 1523.1325 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5756 9.2595 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 3 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 5 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 6 1 0.35 0.20 0.07 -0.18 0.08 0.03 0.01 0.00 0.00 7 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 10 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 11 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 12 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.20 0.42 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 14 6 0.08 -0.06 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 15 1 -0.20 0.42 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 16 6 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 17 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 18 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 19 1 0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 20 1 0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 21 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 22 1 -0.01 0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 23 1 -0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 49 50 51 A A A Frequencies -- 1540.9180 1590.5974 1688.6093 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6111 IR Inten -- 6.4808 4.9322 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 4 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 5 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 6 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 7 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 17 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 18 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 0.01 19 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 -0.04 -0.01 -0.06 20 1 -0.32 0.24 0.27 0.05 -0.03 -0.04 0.04 0.00 -0.05 21 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 22 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 -0.04 0.01 -0.06 23 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 0.04 0.00 -0.05 52 53 54 A A A Frequencies -- 2982.3767 3066.3931 3068.2217 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8241 16.5053 90.0765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 4 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 5 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 6 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 7 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 18 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 19 1 0.01 0.00 -0.01 -0.40 0.16 0.19 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.40 0.17 0.26 0.02 0.01 0.01 21 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 22 1 0.01 0.00 -0.01 0.40 0.16 -0.19 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.40 0.17 -0.26 0.02 -0.01 0.01 55 56 57 A A A Frequencies -- 3073.4920 3076.0749 3087.0926 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7483 33.7042 75.0266 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 -0.01 0.00 0.00 2 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 3 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 -0.01 0.26 0.64 0.00 0.02 0.04 -0.01 0.24 0.57 6 1 0.01 0.26 -0.64 0.00 -0.02 0.04 -0.01 -0.24 0.57 7 1 0.00 0.00 0.00 0.05 0.00 0.01 0.14 0.00 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 11 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 18 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 19 1 0.06 -0.02 -0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 20 1 -0.06 -0.03 -0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 21 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 22 1 -0.06 -0.02 0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 23 1 0.06 -0.03 0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 58 59 60 A A A Frequencies -- 3095.8777 3099.6184 3100.3896 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2318 0.1994 5.4731 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 -0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 6 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 16 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 17 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 18 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 19 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 20 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 21 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 22 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 23 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 -0.09 0.04 -0.06 61 62 63 A A A Frequencies -- 3119.0321 3183.2197 3205.5103 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4652 8.3751 31.6066 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 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 12 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 13 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 14 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 15 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 18 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.207161528.158691667.69628 X 0.99994 0.00000 -0.01113 Y 0.00000 1.00000 0.00000 Z 0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08218 Zero-point vibrational energy 525834.0 (Joules/Mol) 125.67735 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.62 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.18 1370.32 1384.87 1387.16 1420.92 1438.05 1474.99 1481.66 1513.81 1534.71 1571.99 1607.84 1637.58 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.34 2010.39 2029.46 2097.88 2191.45 2217.03 2288.51 2429.53 4290.97 4411.85 4414.48 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848607D-77 -77.071294 -177.463212 Total V=0 0.112392D+16 15.050735 34.655598 Vib (Bot) 0.212663D-90 -90.672308 -208.780706 Vib (Bot) 1 0.187416D+01 0.272807 0.628161 Vib (Bot) 2 0.126691D+01 0.102747 0.236584 Vib (Bot) 3 0.829861D+00 -0.080995 -0.186497 Vib (Bot) 4 0.779286D+00 -0.108303 -0.249377 Vib (Bot) 5 0.527224D+00 -0.278005 -0.640130 Vib (Bot) 6 0.497322D+00 -0.303362 -0.698518 Vib (Bot) 7 0.449535D+00 -0.347236 -0.799541 Vib (Bot) 8 0.339253D+00 -0.469476 -1.081009 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348733 Vib (V=0) 0.281657D+02 1.449720 3.338104 Vib (V=0) 1 0.243971D+01 0.387338 0.891879 Vib (V=0) 2 0.186201D+01 0.269982 0.621656 Vib (V=0) 3 0.146885D+01 0.166977 0.384479 Vib (V=0) 4 0.142590D+01 0.154088 0.354802 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186659 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733435 13.201723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227391 -0.000000205 0.000212891 2 6 0.000051367 0.000087220 -0.000018595 3 6 0.000051236 -0.000087137 -0.000018977 4 1 -0.000058191 0.000000110 -0.000117929 5 1 0.000019160 -0.000013763 0.000027574 6 1 0.000019239 0.000013758 0.000027559 7 1 -0.000094591 0.000000139 -0.000027372 8 8 -0.000069796 -0.000088245 -0.000085420 9 8 -0.000069509 0.000088255 -0.000085466 10 6 -0.000070525 -0.000032896 -0.000027585 11 1 0.000000043 -0.000012915 0.000003769 12 6 0.000068244 0.000046124 0.000039317 13 1 0.000000892 0.000008947 -0.000004463 14 6 0.000068200 -0.000046325 0.000039212 15 1 0.000000874 -0.000008943 -0.000004481 16 6 -0.000070423 0.000032968 -0.000027630 17 1 0.000000035 0.000012908 0.000003840 18 6 -0.000003488 0.000059509 0.000022028 19 1 -0.000043187 -0.000008873 -0.000010543 20 1 0.000009887 -0.000010705 0.000020482 21 6 -0.000003608 -0.000059564 0.000021699 22 1 -0.000043165 0.000008976 -0.000010457 23 1 0.000009916 0.000010657 0.000020547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227391 RMS 0.000057986 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110656 RMS 0.000024777 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 --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053830 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R2 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R3 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R4 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R5 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R6 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R7 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R10 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R13 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R14 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R15 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R16 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R17 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R18 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R19 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R20 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R21 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R22 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R23 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R24 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R25 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 A1 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A2 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A3 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A4 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A5 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A6 1.89054 0.00000 0.00000 -0.00027 -0.00027 1.89027 A7 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A8 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A9 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A10 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A11 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A12 1.98784 0.00001 0.00000 0.00042 0.00042 1.98825 A13 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A14 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A15 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A16 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A17 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A18 1.98784 0.00001 0.00000 0.00041 0.00042 1.98825 A19 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A20 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A21 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A22 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A23 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A24 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A25 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A26 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A27 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A30 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A31 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A32 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A33 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A34 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A35 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A36 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A37 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A38 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A39 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A40 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A41 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A42 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A44 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A45 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A46 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A47 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A48 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A49 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A50 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 D1 1.78133 -0.00004 0.00000 -0.00271 -0.00271 1.77862 D2 -2.40321 0.00002 0.00000 -0.00184 -0.00184 -2.40504 D3 -0.33343 0.00001 0.00000 -0.00228 -0.00228 -0.33571 D4 -1.78134 0.00004 0.00000 0.00272 0.00272 -1.77862 D5 2.40320 -0.00002 0.00000 0.00184 0.00184 2.40504 D6 0.33342 0.00000 0.00000 0.00228 0.00228 0.33571 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.02123 -0.00001 0.00000 -0.00025 -0.00025 2.02097 D9 -2.12165 0.00000 0.00000 0.00016 0.00016 -2.12149 D10 -2.02124 0.00001 0.00000 0.00027 0.00027 -2.02097 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 2.14030 0.00001 0.00000 0.00042 0.00042 2.14072 D13 2.12164 0.00000 0.00000 -0.00015 -0.00015 2.12149 D14 -2.14031 -0.00001 0.00000 -0.00041 -0.00041 -2.14072 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19963 0.00000 0.00000 -0.00138 -0.00138 -0.20101 D17 -2.27789 0.00000 0.00000 -0.00123 -0.00123 -2.27912 D18 1.89049 -0.00001 0.00000 -0.00132 -0.00132 1.88918 D19 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D20 -0.97519 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D21 1.05299 -0.00001 0.00000 -0.00010 -0.00010 1.05290 D22 -0.96322 0.00000 0.00000 -0.00025 -0.00025 -0.96346 D23 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D24 -3.08302 -0.00001 0.00000 -0.00026 -0.00026 -3.08327 D25 1.12871 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D26 -3.01928 -0.00002 0.00000 -0.00031 -0.00031 -3.01958 D27 -0.99109 -0.00002 0.00000 -0.00025 -0.00025 -0.99134 D28 0.19964 0.00000 0.00000 0.00136 0.00136 0.20101 D29 2.27790 0.00000 0.00000 0.00122 0.00122 2.27912 D30 -1.89048 0.00001 0.00000 0.00130 0.00130 -1.88918 D31 0.97520 0.00000 0.00000 0.00015 0.00015 0.97534 D32 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D33 -1.05299 0.00001 0.00000 0.00009 0.00009 -1.05290 D34 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D35 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D36 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D37 3.01928 0.00002 0.00000 0.00030 0.00030 3.01958 D38 -1.12870 0.00001 0.00000 0.00024 0.00024 -1.12847 D39 0.99110 0.00002 0.00000 0.00025 0.00025 0.99134 D40 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D41 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D42 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D43 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D44 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D45 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D46 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D47 1.07837 0.00001 0.00000 0.00024 0.00024 1.07862 D48 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D49 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D50 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D51 0.99890 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D52 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D53 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D54 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D55 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D59 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D60 -3.13291 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D61 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D62 2.12767 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D63 0.02379 0.00000 0.00000 -0.00031 -0.00031 0.02348 D64 -2.11825 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D65 -1.07837 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D66 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D67 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D68 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D69 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D70 -0.95633 0.00000 0.00000 -0.00003 -0.00003 -0.95636 D71 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D72 -0.99890 0.00001 0.00000 0.00019 0.00019 -0.99870 D73 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D76 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D77 2.10575 0.00000 0.00000 0.00005 0.00005 2.10580 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D80 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D81 2.07757 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? 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61,0.00005956,-0.00002170,0.00004317,-0.00000898,0.00001046,-0.0000099 2,-0.00001066,-0.00002055|||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 10 minutes 46.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 20:04:09 2018.