Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18408. 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 25-Jan-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new exo product 6 31G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69373 0.77131 1.42473 C 0.79285 1.30243 -0.02884 C 0.79321 -1.30235 -0.03028 C 0.69377 -0.77289 1.42388 H 1.54057 1.15819 2.01733 H -0.22485 1.16578 1.89504 H 1.54043 -1.16041 2.01626 H -0.22497 -1.16793 1.89345 C 2.0212 0.67157 -0.65883 H 2.80133 1.30918 -1.04259 C 2.02139 -0.67046 -0.65943 H 2.80196 -1.30741 -1.04347 H 0.81893 -2.40915 -0.04202 H 0.81819 2.40926 -0.0393 C -0.41768 -0.77844 -0.85102 H -0.4561 -1.2303 -1.86061 C -0.41777 0.77913 -0.85031 H -0.45565 1.23169 -1.85967 O -1.67559 1.15782 -0.25124 O -1.67525 -1.15775 -0.2515 C -2.29475 -0.00014 0.33655 H -2.11907 -0.00038 1.42149 H -3.34979 -0.00003 0.02735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5507 estimate D2E/DX2 ! ! R2 R(1,4) 1.5442 estimate D2E/DX2 ! ! R3 R(1,5) 1.1036 estimate D2E/DX2 ! ! R4 R(1,6) 1.1048 estimate D2E/DX2 ! ! R5 R(2,9) 1.5178 estimate D2E/DX2 ! ! R6 R(2,14) 1.1072 estimate D2E/DX2 ! ! R7 R(2,17) 1.5538 estimate D2E/DX2 ! ! R8 R(3,4) 1.5507 estimate D2E/DX2 ! ! R9 R(3,11) 1.5177 estimate D2E/DX2 ! ! R10 R(3,13) 1.1072 estimate D2E/DX2 ! ! R11 R(3,15) 1.5538 estimate D2E/DX2 ! ! R12 R(4,7) 1.1036 estimate D2E/DX2 ! ! R13 R(4,8) 1.1048 estimate D2E/DX2 ! ! R14 R(9,10) 1.0782 estimate D2E/DX2 ! ! R15 R(9,11) 1.342 estimate D2E/DX2 ! ! R16 R(11,12) 1.0782 estimate D2E/DX2 ! ! R17 R(15,16) 1.1068 estimate D2E/DX2 ! ! R18 R(15,17) 1.5576 estimate D2E/DX2 ! ! R19 R(15,20) 1.4439 estimate D2E/DX2 ! ! R20 R(17,18) 1.1068 estimate D2E/DX2 ! ! R21 R(17,19) 1.4437 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4386 estimate D2E/DX2 ! ! R24 R(21,22) 1.0991 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9973 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.5242 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.2613 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.5383 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.9349 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.5133 estimate D2E/DX2 ! ! A7 A(1,2,9) 107.3633 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.6527 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.2938 estimate D2E/DX2 ! ! A10 A(9,2,14) 113.1457 estimate D2E/DX2 ! ! A11 A(9,2,17) 105.7317 estimate D2E/DX2 ! ! A12 A(14,2,17) 110.4587 estimate D2E/DX2 ! ! A13 A(4,3,11) 107.3644 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.6557 estimate D2E/DX2 ! ! A15 A(4,3,15) 109.2822 estimate D2E/DX2 ! ! A16 A(11,3,13) 113.1415 estimate D2E/DX2 ! ! A17 A(11,3,15) 105.7406 estimate D2E/DX2 ! ! A18 A(13,3,15) 110.4612 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9955 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.5406 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.9346 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.5275 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.2561 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.5153 estimate D2E/DX2 ! ! A25 A(2,9,10) 119.178 estimate D2E/DX2 ! ! A26 A(2,9,11) 114.5784 estimate D2E/DX2 ! ! A27 A(10,9,11) 126.2372 estimate D2E/DX2 ! ! A28 A(3,11,9) 114.585 estimate D2E/DX2 ! ! A29 A(3,11,12) 119.1791 estimate D2E/DX2 ! ! A30 A(9,11,12) 126.2294 estimate D2E/DX2 ! ! A31 A(3,15,16) 111.7915 estimate D2E/DX2 ! ! A32 A(3,15,17) 109.6929 estimate D2E/DX2 ! ! A33 A(3,15,20) 111.7679 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.1221 estimate D2E/DX2 ! ! A35 A(16,15,20) 103.9616 estimate D2E/DX2 ! ! A36 A(17,15,20) 105.2162 estimate D2E/DX2 ! ! A37 A(2,17,15) 109.6936 estimate D2E/DX2 ! ! A38 A(2,17,18) 111.7829 estimate D2E/DX2 ! ! A39 A(2,17,19) 111.7829 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.1088 estimate D2E/DX2 ! ! A41 A(15,17,19) 105.2204 estimate D2E/DX2 ! ! A42 A(18,17,19) 103.9655 estimate D2E/DX2 ! ! A43 A(17,19,21) 109.4733 estimate D2E/DX2 ! ! A44 A(15,20,21) 109.4748 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1775 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.5542 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.3389 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5413 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3591 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5322 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -54.7255 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -178.6416 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.5071 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 66.9537 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -56.9624 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -178.8136 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -176.7272 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 59.3567 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -62.4945 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0114 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.0887 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.983 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.0616 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0157 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.944 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 121.0137 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.909 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0193 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -121.6238 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 57.5122 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 0.7577 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 179.8937 estimate D2E/DX2 ! ! D23 D(17,2,9,10) 121.7777 estimate D2E/DX2 ! ! D24 D(17,2,9,11) -59.0864 estimate D2E/DX2 ! ! D25 D(1,2,17,15) -59.3206 estimate D2E/DX2 ! ! D26 D(1,2,17,18) 173.0724 estimate D2E/DX2 ! ! D27 D(1,2,17,19) 56.9953 estimate D2E/DX2 ! ! D28 D(9,2,17,15) 55.9633 estimate D2E/DX2 ! ! D29 D(9,2,17,18) -71.6438 estimate D2E/DX2 ! ! D30 D(9,2,17,19) 172.2791 estimate D2E/DX2 ! ! D31 D(14,2,17,15) 178.7113 estimate D2E/DX2 ! ! D32 D(14,2,17,18) 51.1042 estimate D2E/DX2 ! ! D33 D(14,2,17,19) -64.9729 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 54.7105 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -66.9725 estimate D2E/DX2 ! ! D36 D(11,3,4,8) 176.7072 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 178.624 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 56.941 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -59.3793 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -59.5274 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 178.7896 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 62.4693 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -57.5235 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 121.5989 estimate D2E/DX2 ! ! D45 D(13,3,11,9) -179.9069 estimate D2E/DX2 ! ! D46 D(13,3,11,12) -0.7845 estimate D2E/DX2 ! ! D47 D(15,3,11,9) 59.0666 estimate D2E/DX2 ! ! D48 D(15,3,11,12) -121.8111 estimate D2E/DX2 ! ! D49 D(4,3,15,16) -173.0259 estimate D2E/DX2 ! ! D50 D(4,3,15,17) 59.3435 estimate D2E/DX2 ! ! D51 D(4,3,15,20) -56.9578 estimate D2E/DX2 ! ! D52 D(11,3,15,16) 71.6899 estimate D2E/DX2 ! ! D53 D(11,3,15,17) -55.9407 estimate D2E/DX2 ! ! D54 D(11,3,15,20) -172.242 estimate D2E/DX2 ! ! D55 D(13,3,15,16) -51.0601 estimate D2E/DX2 ! ! D56 D(13,3,15,17) -178.6907 estimate D2E/DX2 ! ! D57 D(13,3,15,20) 65.0079 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0101 estimate D2E/DX2 ! ! D59 D(2,9,11,12) -179.04 estimate D2E/DX2 ! ! D60 D(10,9,11,3) 179.0748 estimate D2E/DX2 ! ! D61 D(10,9,11,12) 0.0247 estimate D2E/DX2 ! ! D62 D(3,15,17,2) -0.0127 estimate D2E/DX2 ! ! D63 D(3,15,17,18) 126.2852 estimate D2E/DX2 ! ! D64 D(3,15,17,19) -120.4009 estimate D2E/DX2 ! ! D65 D(16,15,17,2) -126.3319 estimate D2E/DX2 ! ! D66 D(16,15,17,18) -0.034 estimate D2E/DX2 ! ! D67 D(16,15,17,19) 113.2799 estimate D2E/DX2 ! ! D68 D(20,15,17,2) 120.355 estimate D2E/DX2 ! ! D69 D(20,15,17,18) -113.3471 estimate D2E/DX2 ! ! D70 D(20,15,17,19) -0.0332 estimate D2E/DX2 ! ! D71 D(3,15,20,21) 107.779 estimate D2E/DX2 ! ! D72 D(16,15,20,21) -131.4785 estimate D2E/DX2 ! ! D73 D(17,15,20,21) -11.2105 estimate D2E/DX2 ! ! D74 D(2,17,19,21) -107.7356 estimate D2E/DX2 ! ! D75 D(15,17,19,21) 11.2653 estimate D2E/DX2 ! ! D76 D(18,17,19,21) 131.522 estimate D2E/DX2 ! ! D77 D(17,19,21,20) -18.4815 estimate D2E/DX2 ! ! D78 D(17,19,21,22) 100.2906 estimate D2E/DX2 ! ! D79 D(17,19,21,23) -133.5478 estimate D2E/DX2 ! ! D80 D(15,20,21,19) 18.4584 estimate D2E/DX2 ! ! D81 D(15,20,21,22) -100.3219 estimate D2E/DX2 ! ! D82 D(15,20,21,23) 133.5112 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693732 0.771310 1.424729 2 6 0 0.792849 1.302430 -0.028844 3 6 0 0.793206 -1.302352 -0.030282 4 6 0 0.693772 -0.772885 1.423877 5 1 0 1.540567 1.158193 2.017328 6 1 0 -0.224846 1.165780 1.895037 7 1 0 1.540433 -1.160410 2.016259 8 1 0 -0.224971 -1.167925 1.893453 9 6 0 2.021202 0.671569 -0.658830 10 1 0 2.801332 1.309177 -1.042592 11 6 0 2.021386 -0.670457 -0.659430 12 1 0 2.801956 -1.307407 -1.043475 13 1 0 0.818932 -2.409149 -0.042023 14 1 0 0.818192 2.409259 -0.039297 15 6 0 -0.417679 -0.778443 -0.851019 16 1 0 -0.456102 -1.230297 -1.860607 17 6 0 -0.417766 0.779129 -0.850308 18 1 0 -0.455647 1.231692 -1.859669 19 8 0 -1.675588 1.157815 -0.251237 20 8 0 -1.675249 -1.157749 -0.251499 21 6 0 -2.294750 -0.000138 0.336547 22 1 0 -2.119066 -0.000383 1.421487 23 1 0 -3.349792 -0.000030 0.027348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550738 0.000000 3 C 2.535158 2.604782 0.000000 4 C 1.544195 2.535182 1.550742 0.000000 5 H 1.103622 2.183279 3.287178 2.190504 0.000000 6 H 1.104799 2.180755 3.291650 2.196423 1.769660 7 H 2.190514 3.287386 2.183306 1.103597 2.318603 8 H 2.196440 3.291479 2.180714 1.104829 2.922891 9 C 2.472518 1.517801 2.408197 2.861151 2.762179 10 H 3.289217 2.249830 3.446364 3.854901 3.312919 11 C 2.860957 2.408158 1.517743 2.472492 3.277222 12 H 3.854569 3.446337 2.249814 3.289070 4.127808 13 H 3.504619 3.711694 1.107158 2.200429 4.181819 14 H 2.200395 1.107168 3.711706 3.504625 2.513304 15 C 2.969175 2.543891 1.553812 2.531898 3.976519 16 H 4.015219 3.365998 2.217217 3.509882 4.972922 17 C 2.532051 1.553781 2.543906 2.969206 3.493150 18 H 3.510028 2.217130 3.365660 4.015117 4.361350 19 O 2.927785 2.482650 3.492304 3.485323 3.935739 20 O 3.484692 3.491928 2.482563 2.926989 4.566469 21 C 3.272659 3.370973 3.371320 3.272719 4.344699 22 H 2.916737 3.504287 3.504866 2.916989 3.884616 23 H 4.347151 4.342929 4.343247 4.347184 5.405286 6 7 8 9 10 6 H 0.000000 7 H 2.922681 0.000000 8 H 2.333706 1.769686 0.000000 9 C 3.436745 3.277711 3.865641 0.000000 10 H 4.219950 4.128595 4.890287 1.078156 0.000000 11 C 3.865569 2.762369 3.436685 1.342026 2.161962 12 H 4.890096 3.312857 4.219868 2.161915 2.616584 13 H 4.197832 2.513252 2.525161 3.364034 4.330935 14 H 2.525038 4.182042 4.197613 2.202412 2.479844 15 C 3.370165 3.493048 2.778661 2.843873 3.841470 16 H 4.460888 4.361322 3.761686 3.346401 4.210576 17 C 2.779143 3.976627 3.369928 2.448836 3.268106 18 H 3.762370 4.972857 4.460639 2.809009 3.358799 19 O 2.590600 4.567110 3.480381 3.750843 4.548842 20 O 3.479953 3.934888 2.589253 4.144403 5.172169 21 C 2.841260 4.344686 2.841068 4.479889 5.439337 22 H 2.274259 3.884759 2.274533 4.681993 5.656585 23 H 3.822651 5.405234 3.822412 5.456140 6.379273 11 12 13 14 15 11 C 0.000000 12 H 1.078186 0.000000 13 H 2.202303 2.479743 0.000000 14 H 3.364059 4.330970 4.818409 0.000000 15 C 2.448960 3.268469 2.200655 3.513931 0.000000 16 H 2.809661 3.359850 2.514488 4.264664 1.106759 17 C 2.843800 3.841556 3.513953 2.200603 1.557572 18 H 3.345809 4.210128 4.264283 2.514574 2.249324 19 O 4.144492 5.172365 4.357710 2.798208 2.385617 20 O 3.750863 4.549174 2.798360 4.357273 1.443877 21 C 4.479992 5.439653 3.954954 3.954347 2.353607 22 H 4.682153 5.656926 4.071345 4.070350 2.943532 23 H 5.456252 6.379647 4.815281 4.814686 3.158281 16 17 18 19 20 16 H 0.000000 17 C 2.249437 0.000000 18 H 2.461989 1.106823 0.000000 19 O 3.127347 1.443747 2.020091 0.000000 20 O 2.020102 2.385651 3.127790 2.315564 0.000000 21 C 3.117917 2.353498 3.118184 1.438648 1.438625 22 H 3.879469 2.943317 3.879556 2.082331 2.082151 23 H 3.667611 3.158187 3.667976 2.054550 2.054790 21 22 23 21 C 0.000000 22 H 1.099072 0.000000 23 H 1.099417 1.859653 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693732 0.771310 1.424729 2 6 0 0.792849 1.302430 -0.028844 3 6 0 0.793206 -1.302352 -0.030282 4 6 0 0.693772 -0.772885 1.423877 5 1 0 1.540567 1.158193 2.017328 6 1 0 -0.224846 1.165780 1.895037 7 1 0 1.540433 -1.160410 2.016259 8 1 0 -0.224971 -1.167925 1.893453 9 6 0 2.021202 0.671569 -0.658830 10 1 0 2.801332 1.309177 -1.042592 11 6 0 2.021386 -0.670457 -0.659430 12 1 0 2.801956 -1.307407 -1.043475 13 1 0 0.818932 -2.409149 -0.042023 14 1 0 0.818192 2.409259 -0.039297 15 6 0 -0.417679 -0.778443 -0.851019 16 1 0 -0.456102 -1.230297 -1.860607 17 6 0 -0.417766 0.779129 -0.850308 18 1 0 -0.455647 1.231692 -1.859669 19 8 0 -1.675588 1.157815 -0.251237 20 8 0 -1.675249 -1.157749 -0.251499 21 6 0 -2.294750 -0.000138 0.336547 22 1 0 -2.119066 -0.000383 1.421487 23 1 0 -3.349792 -0.000030 0.027348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947967 1.1847941 1.0820890 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.310963233583 1.457564672657 2.692347600535 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.310963233583 1.457564672657 2.692347600535 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.310963233583 1.457564672657 2.692347600535 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.310963233583 1.457564672657 2.692347600535 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.498267105867 2.461236037412 -0.054507283622 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.498267105867 2.461236037412 -0.054507283622 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.498267105867 2.461236037412 -0.054507283622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.498267105867 2.461236037412 -0.054507283622 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.498942291447 -2.461088578383 -0.057224709801 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.498942291447 -2.461088578383 -0.057224709801 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.498942291447 -2.461088578383 -0.057224709801 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.498942291447 -2.461088578383 -0.057224709801 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.311039150671 -1.460540973106 2.690737553869 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.311039150671 -1.460540973106 2.690737553869 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.311039150671 -1.460540973106 2.690737553869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.311039150671 -1.460540973106 2.690737553869 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.911249381137 2.188667768025 3.812197417156 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.911249381137 2.188667768025 3.812197417156 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.424897701911 2.203004745157 3.581100918640 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.424897701911 2.203004745157 3.581100918640 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.910996650391 -2.192856912891 3.810177299920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.910996650391 -2.192856912891 3.810177299920 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.425133421913 -2.207058579815 3.578107592445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.425133421913 -2.207058579815 3.578107592445 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.819518004393 1.269081780440 -1.245008291174 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.819518004393 1.269081780440 -1.245008291174 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.819518004393 1.269081780440 -1.245008291174 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.819518004393 1.269081780440 -1.245008291174 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.293749916990 2.473986446305 -1.970213371383 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 5.293749916990 2.473986446305 -1.970213371383 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 3.819865999097 -1.266979822733 -1.246142126854 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 C11 Shell 32 SP 3 bf 87 - 90 3.819865999097 -1.266979822733 -1.246142126854 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 C11 Shell 33 SP 1 bf 91 - 94 3.819865999097 -1.266979822733 -1.246142126854 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 3.819865999097 -1.266979822733 -1.246142126854 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.294929661955 -2.470640717253 -1.971881999558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.294929661955 -2.470640717253 -1.971881999558 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.547557621065 -4.552631787617 -0.079411984328 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.547557621065 -4.552631787617 -0.079411984328 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.546158200122 4.552839728731 -0.074260590889 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.546158200122 4.552839728731 -0.074260590889 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.789298848270 -1.471044307065 -1.608192866928 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.789298848270 -1.471044307065 -1.608192866928 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.789298848270 -1.471044307065 -1.608192866928 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.789298848270 -1.471044307065 -1.608192866928 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.861907699483 -2.324924627276 -3.516037693975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.861907699483 -2.324924627276 -3.516037693975 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.789463585328 1.472340205168 -1.606849271647 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 C17 Shell 48 SP 3 bf 125 - 128 -0.789463585328 1.472340205168 -1.606849271647 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 C17 Shell 49 SP 1 bf 129 - 132 -0.789463585328 1.472340205168 -1.606849271647 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.789463585328 1.472340205168 -1.606849271647 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.861048397109 2.327560324998 -3.514265130863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.861048397109 2.327560324998 -3.514265130863 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.166402769693 2.187952768319 -0.474769147493 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.166402769693 2.187952768319 -0.474769147493 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.166402769693 2.187952768319 -0.474769147493 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.166402769693 2.187952768319 -0.474769147493 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.165761660624 -2.187829034779 -0.475264255740 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.165761660624 -2.187829034779 -0.475264255740 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.165761660624 -2.187829034779 -0.475264255740 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.165761660624 -2.187829034779 -0.475264255740 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.336449135592 -0.000261407967 0.635981637799 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 -4.336449135592 -0.000261407967 0.635981637799 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 -4.336449135592 -0.000261407967 0.635981637799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.336449135592 -0.000261407967 0.635981637799 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.004454489610 -0.000724353548 2.686221108412 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.004454489610 -0.000724353548 2.686221108412 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.330189574307 -0.000057541674 0.051680207237 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.330189574307 -0.000057541674 0.051680207237 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 675.1194123146 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= 7.04D-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) = -500.580170349 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 -- -19.14763 -19.14762 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19397 -10.19394 -10.18545 -10.18463 -10.18386 Alpha occ. eigenvalues -- -10.18367 -1.06637 -0.98003 -0.86153 -0.74915 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63809 -0.61419 -0.59071 Alpha occ. eigenvalues -- -0.58675 -0.52511 -0.50801 -0.49502 -0.47924 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40657 -0.40355 Alpha occ. eigenvalues -- -0.39714 -0.38516 -0.37262 -0.35263 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30190 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09618 0.10963 0.12294 Alpha virt. eigenvalues -- 0.13058 0.13837 0.14128 0.15495 0.17104 Alpha virt. eigenvalues -- 0.17110 0.17181 0.19824 0.20076 0.21002 Alpha virt. eigenvalues -- 0.21293 0.22472 0.22574 0.24146 0.24394 Alpha virt. eigenvalues -- 0.25301 0.27976 0.31421 0.34447 0.39521 Alpha virt. eigenvalues -- 0.42256 0.48622 0.49995 0.51479 0.53132 Alpha virt. eigenvalues -- 0.54807 0.55663 0.56264 0.59280 0.59884 Alpha virt. eigenvalues -- 0.60434 0.62276 0.63954 0.64069 0.66155 Alpha virt. eigenvalues -- 0.67634 0.67879 0.71029 0.71288 0.76817 Alpha virt. eigenvalues -- 0.79115 0.80528 0.80979 0.82926 0.83011 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85292 0.85981 0.86571 Alpha virt. eigenvalues -- 0.87998 0.89805 0.91345 0.91366 0.93355 Alpha virt. eigenvalues -- 0.93759 0.94213 0.96161 1.03112 1.03661 Alpha virt. eigenvalues -- 1.07408 1.10332 1.11333 1.16168 1.17370 Alpha virt. eigenvalues -- 1.20408 1.22199 1.25954 1.30554 1.33187 Alpha virt. eigenvalues -- 1.37717 1.39368 1.49002 1.49426 1.53744 Alpha virt. eigenvalues -- 1.58192 1.58970 1.63597 1.64047 1.67744 Alpha virt. eigenvalues -- 1.69805 1.71821 1.73119 1.76146 1.77603 Alpha virt. eigenvalues -- 1.79274 1.82327 1.82692 1.86576 1.89709 Alpha virt. eigenvalues -- 1.92383 1.93215 1.96635 1.99082 2.00901 Alpha virt. eigenvalues -- 2.02534 2.04852 2.05055 2.07258 2.10155 Alpha virt. eigenvalues -- 2.11849 2.12474 2.18816 2.19874 2.20262 Alpha virt. eigenvalues -- 2.23599 2.25150 2.30635 2.35097 2.37160 Alpha virt. eigenvalues -- 2.38495 2.40624 2.42822 2.43777 2.44718 Alpha virt. eigenvalues -- 2.47299 2.53452 2.57482 2.60864 2.66167 Alpha virt. eigenvalues -- 2.66684 2.69712 2.69730 2.73105 2.77431 Alpha virt. eigenvalues -- 2.78646 2.82342 2.87191 2.89515 2.91327 Alpha virt. eigenvalues -- 2.99828 3.15191 3.99730 4.17094 4.18448 Alpha virt. eigenvalues -- 4.26442 4.28146 4.41673 4.42828 4.55712 Alpha virt. eigenvalues -- 4.56496 4.70940 5.02841 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24073 -10.24055 1 1 C 1S 0.00000 -0.00002 -0.00006 -0.00010 -0.00017 2 2S -0.00002 -0.00006 -0.00014 -0.00021 -0.00045 3 2PX -0.00005 0.00002 0.00011 0.00012 0.00014 4 2PY 0.00001 0.00002 0.00005 0.00005 -0.00005 5 2PZ -0.00004 0.00001 0.00000 0.00015 0.00027 6 3S 0.00008 0.00041 0.00111 0.00005 0.00066 7 3PX 0.00012 -0.00019 -0.00034 -0.00053 -0.00152 8 3PY 0.00012 -0.00005 0.00011 -0.00016 -0.00105 9 3PZ 0.00018 -0.00019 -0.00055 -0.00021 -0.00027 10 4XX 0.00002 -0.00003 -0.00009 -0.00006 -0.00011 11 4YY 0.00001 -0.00002 -0.00007 -0.00010 -0.00014 12 4ZZ 0.00000 -0.00002 -0.00001 -0.00006 -0.00016 13 4XY -0.00001 0.00000 -0.00005 0.00002 0.00009 14 4XZ 0.00003 0.00000 -0.00002 0.00005 0.00006 15 4YZ 0.00000 0.00000 -0.00002 -0.00001 0.00008 16 2 C 1S 0.00001 0.00000 0.00006 0.00129 0.00123 17 2S 0.00004 0.00002 0.00022 -0.00023 -0.00062 18 2PX -0.00005 -0.00002 0.00000 0.00007 -0.00024 19 2PY -0.00001 0.00001 -0.00004 0.00006 0.00006 20 2PZ 0.00002 0.00000 0.00002 0.00000 -0.00026 21 3S 0.00048 -0.00018 -0.00142 0.00331 0.00736 22 3PX 0.00030 0.00012 0.00033 -0.00179 -0.00265 23 3PY -0.00019 0.00009 0.00080 -0.00065 -0.00253 24 3PZ -0.00015 -0.00021 -0.00060 -0.00052 -0.00021 25 4XX 0.00001 -0.00002 0.00002 -0.00022 -0.00013 26 4YY 0.00003 0.00000 0.00004 -0.00012 -0.00024 27 4ZZ 0.00002 0.00000 0.00004 -0.00023 -0.00027 28 4XY -0.00003 -0.00001 -0.00003 0.00001 0.00006 29 4XZ -0.00001 0.00001 0.00004 -0.00006 -0.00007 30 4YZ -0.00001 0.00001 0.00003 -0.00004 -0.00001 31 3 C 1S 0.00000 0.00001 0.00006 0.00129 -0.00122 32 2S 0.00001 0.00005 0.00022 -0.00023 0.00062 33 2PX 0.00000 -0.00006 0.00000 0.00007 0.00024 34 2PY -0.00001 0.00001 0.00004 -0.00006 0.00006 35 2PZ 0.00000 0.00002 0.00002 0.00000 0.00026 36 3S -0.00032 0.00040 -0.00141 0.00331 -0.00736 37 3PX 0.00003 0.00033 0.00033 -0.00180 0.00265 38 3PY -0.00014 0.00016 -0.00080 0.00065 -0.00253 39 3PZ -0.00016 -0.00021 -0.00060 -0.00052 0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00022 0.00013 41 4YY -0.00001 0.00003 0.00004 -0.00013 0.00024 42 4ZZ 0.00000 0.00002 0.00004 -0.00023 0.00027 43 4XY 0.00000 0.00003 0.00003 -0.00001 0.00006 44 4XZ 0.00002 -0.00001 0.00004 -0.00006 0.00007 45 4YZ -0.00001 0.00001 -0.00003 0.00004 -0.00001 46 4 C 1S -0.00002 -0.00001 -0.00006 -0.00010 0.00017 47 2S -0.00005 -0.00004 -0.00014 -0.00021 0.00045 48 2PX 0.00004 -0.00004 0.00011 0.00012 -0.00014 49 2PY -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 50 2PZ 0.00002 -0.00004 0.00000 0.00015 -0.00027 51 3S 0.00037 0.00020 0.00110 0.00006 -0.00066 52 3PX -0.00022 0.00006 -0.00034 -0.00053 0.00152 53 3PY 0.00008 -0.00010 -0.00011 0.00016 -0.00105 54 3PZ -0.00023 0.00011 -0.00055 -0.00021 0.00027 55 4XX -0.00004 0.00001 -0.00009 -0.00006 0.00011 56 4YY -0.00002 0.00000 -0.00007 -0.00010 0.00014 57 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 0.00016 58 4XY -0.00001 0.00001 0.00005 -0.00002 0.00009 59 4XZ -0.00001 0.00003 -0.00002 0.00005 -0.00006 60 4YZ -0.00001 0.00000 0.00002 0.00001 0.00008 61 5 H 1S -0.00004 0.00001 0.00000 0.00003 0.00008 62 2S -0.00013 0.00008 0.00018 0.00047 0.00094 63 6 H 1S 0.00008 -0.00003 -0.00009 -0.00002 -0.00017 64 2S -0.00019 -0.00008 -0.00021 -0.00038 -0.00045 65 7 H 1S 0.00002 -0.00003 0.00000 0.00003 -0.00008 66 2S 0.00011 -0.00010 0.00018 0.00047 -0.00094 67 8 H 1S -0.00005 0.00007 -0.00009 -0.00002 0.00017 68 2S -0.00002 -0.00020 -0.00021 -0.00038 0.00045 69 9 C 1S 0.00003 0.00000 -0.00002 -0.00009 -0.00008 70 2S 0.00014 0.00000 -0.00008 -0.00022 -0.00019 71 2PX -0.00003 0.00000 0.00001 0.00007 0.00009 72 2PY 0.00000 -0.00002 0.00005 0.00001 -0.00004 73 2PZ 0.00000 -0.00001 0.00002 -0.00002 -0.00011 74 3S -0.00112 0.00023 0.00017 0.00057 -0.00049 75 3PX 0.00063 -0.00014 -0.00030 -0.00022 0.00003 76 3PY 0.00019 -0.00022 -0.00027 0.00010 0.00075 77 3PZ -0.00018 0.00007 0.00013 0.00006 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 79 4YY 0.00004 0.00000 -0.00002 -0.00005 -0.00014 80 4ZZ 0.00007 0.00002 -0.00003 -0.00011 -0.00011 81 4XY 0.00001 0.00001 0.00000 -0.00001 0.00004 82 4XZ 0.00001 0.00000 -0.00002 0.00005 0.00007 83 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 84 10 H 1S 0.00000 0.00002 0.00003 0.00001 -0.00002 85 2S -0.00016 0.00007 0.00016 -0.00001 -0.00013 86 11 C 1S -0.00001 0.00003 -0.00002 -0.00009 0.00008 87 2S -0.00004 0.00014 -0.00008 -0.00022 0.00019 88 2PX 0.00001 -0.00003 0.00001 0.00007 -0.00009 89 2PY 0.00002 0.00001 -0.00005 -0.00001 -0.00004 90 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 91 3S 0.00055 -0.00099 0.00016 0.00057 0.00049 92 3PX -0.00033 0.00055 -0.00030 -0.00022 -0.00003 93 3PY 0.00027 -0.00012 0.00027 -0.00010 0.00075 94 3PZ 0.00012 -0.00014 0.00013 0.00006 0.00001 95 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 96 4YY -0.00001 0.00004 -0.00002 -0.00005 0.00014 97 4ZZ -0.00001 0.00007 -0.00003 -0.00011 0.00011 98 4XY -0.00001 -0.00001 0.00000 0.00001 0.00004 99 4XZ 0.00000 0.00001 -0.00002 0.00005 -0.00007 100 4YZ 0.00000 0.00001 0.00000 -0.00006 0.00003 101 12 H 1S 0.00002 0.00000 0.00003 0.00001 0.00002 102 2S 0.00012 -0.00013 0.00016 -0.00001 0.00013 103 13 H 1S 0.00000 0.00002 0.00001 -0.00014 0.00010 104 2S -0.00002 0.00003 -0.00023 0.00015 -0.00026 105 14 H 1S 0.00002 0.00000 0.00001 -0.00014 -0.00010 106 2S 0.00004 -0.00001 -0.00023 0.00015 0.00026 107 15 C 1S -0.00001 0.00000 -0.00018 0.70260 -0.70224 108 2S 0.00002 0.00017 -0.00041 0.03504 -0.03652 109 2PX 0.00008 -0.00029 0.00003 -0.00036 0.00026 110 2PY 0.00002 -0.00012 -0.00015 0.00010 0.00002 111 2PZ -0.00003 0.00012 -0.00002 0.00042 -0.00053 112 3S 0.00060 -0.00194 0.00131 -0.01059 0.02665 113 3PX -0.00061 0.00123 -0.00063 -0.00027 0.00017 114 3PY 0.00002 0.00043 0.00045 0.00072 0.00519 115 3PZ 0.00028 -0.00040 0.00087 -0.00159 0.00539 116 4XX -0.00008 0.00022 0.00007 -0.00616 0.00588 117 4YY -0.00006 0.00007 -0.00008 -0.00640 0.00576 118 4ZZ -0.00002 0.00006 -0.00006 -0.00607 0.00565 119 4XY -0.00001 0.00010 -0.00003 0.00005 0.00001 120 4XZ 0.00002 -0.00010 -0.00013 -0.00005 0.00002 121 4YZ 0.00000 -0.00006 0.00001 0.00012 0.00002 122 16 H 1S -0.00002 0.00011 0.00004 -0.00019 -0.00010 123 2S 0.00005 0.00007 0.00020 0.00147 -0.00075 124 17 C 1S 0.00000 0.00000 -0.00018 0.70185 0.70299 125 2S 0.00016 0.00007 -0.00041 0.03500 0.03656 126 2PX -0.00030 -0.00001 0.00003 -0.00036 -0.00026 127 2PY 0.00012 0.00002 0.00015 -0.00010 0.00002 128 2PZ 0.00013 0.00000 -0.00002 0.00042 0.00053 129 3S -0.00204 -0.00001 0.00131 -0.01056 -0.02666 130 3PX 0.00136 -0.00021 -0.00063 -0.00027 -0.00017 131 3PY -0.00041 -0.00015 -0.00045 -0.00072 0.00519 132 3PZ -0.00047 0.00015 0.00087 -0.00158 -0.00538 133 4XX 0.00023 -0.00001 0.00007 -0.00615 -0.00588 134 4YY 0.00009 -0.00004 -0.00008 -0.00639 -0.00577 135 4ZZ 0.00006 0.00000 -0.00006 -0.00607 -0.00566 136 4XY -0.00009 -0.00002 0.00003 -0.00005 0.00001 137 4XZ -0.00010 -0.00001 -0.00013 -0.00005 -0.00002 138 4YZ 0.00005 0.00002 -0.00002 -0.00012 0.00002 139 18 H 1S 0.00011 0.00002 0.00004 -0.00019 0.00010 140 2S 0.00005 0.00007 0.00021 0.00147 0.00075 141 19 O 1S 0.98098 0.15217 -0.00010 -0.00007 -0.00019 142 2S 0.02540 0.00399 -0.00013 -0.00015 -0.00071 143 2PX 0.00030 0.00005 0.00009 -0.00008 -0.00006 144 2PY -0.00079 -0.00011 0.00002 0.00000 0.00002 145 2PZ 0.00006 0.00002 -0.00006 0.00005 0.00000 146 3S 0.01295 0.00195 0.00191 0.00141 0.00587 147 3PX 0.00039 -0.00004 -0.00062 0.00064 0.00168 148 3PY -0.00040 -0.00018 0.00000 0.00030 -0.00068 149 3PZ -0.00011 -0.00001 0.00039 -0.00031 -0.00014 150 4XX -0.00814 -0.00124 -0.00024 -0.00037 -0.00052 151 4YY -0.00817 -0.00131 -0.00052 -0.00006 -0.00050 152 4ZZ -0.00811 -0.00124 -0.00009 -0.00021 -0.00047 153 4XY -0.00001 0.00001 -0.00016 0.00007 0.00007 154 4XZ 0.00003 0.00003 0.00016 0.00021 0.00027 155 4YZ 0.00003 0.00000 0.00021 -0.00002 -0.00009 156 20 O 1S -0.15217 0.98098 -0.00010 -0.00007 0.00019 157 2S -0.00389 0.02542 -0.00013 -0.00015 0.00071 158 2PX -0.00005 0.00030 0.00009 -0.00008 0.00006 159 2PY -0.00014 0.00079 -0.00002 0.00000 0.00002 160 2PZ 0.00001 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00207 0.01293 0.00191 0.00142 -0.00587 162 3PX -0.00016 0.00035 -0.00062 0.00065 -0.00168 163 3PY 0.00005 0.00044 0.00000 -0.00030 -0.00068 164 3PZ 0.00002 -0.00011 0.00039 -0.00031 0.00015 165 4XX 0.00128 -0.00813 -0.00024 -0.00037 0.00052 166 4YY 0.00123 -0.00819 -0.00052 -0.00006 0.00050 167 4ZZ 0.00127 -0.00811 -0.00009 -0.00021 0.00047 168 4XY -0.00001 0.00001 0.00016 -0.00007 0.00007 169 4XZ 0.00002 0.00004 0.00016 0.00021 -0.00027 170 4YZ 0.00001 -0.00003 -0.00021 0.00002 -0.00009 171 21 C 1S 0.00002 0.00002 0.99308 0.00006 0.00000 172 2S 0.00019 0.00026 0.04859 -0.00066 0.00000 173 2PX 0.00010 0.00014 0.00073 -0.00005 0.00000 174 2PY 0.00033 -0.00024 0.00000 0.00000 -0.00017 175 2PZ -0.00012 -0.00016 -0.00049 -0.00005 0.00000 176 3S -0.00173 -0.00237 -0.01443 0.00258 0.00000 177 3PX -0.00032 -0.00044 -0.00109 0.00150 0.00000 178 3PY -0.00090 0.00065 0.00000 0.00000 0.00002 179 3PZ 0.00040 0.00054 0.00011 -0.00037 0.00000 180 4XX 0.00007 0.00010 -0.00869 0.00004 0.00000 181 4YY 0.00025 0.00034 -0.00875 -0.00006 0.00000 182 4ZZ 0.00007 0.00009 -0.00872 -0.00012 0.00000 183 4XY 0.00012 -0.00009 0.00000 0.00000 -0.00002 184 4XZ -0.00006 -0.00008 0.00002 -0.00020 0.00000 185 4YZ -0.00014 0.00010 0.00000 0.00000 -0.00003 186 22 H 1S 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0.00006 0.00008 16 2 C 1S -0.67425 0.72946 -0.01003 -0.00929 -0.00692 17 2S -0.03664 0.03698 -0.00042 -0.00036 -0.00042 18 2PX 0.00001 0.00001 -0.00007 0.00013 0.00001 19 2PY 0.00084 -0.00027 0.00000 0.00001 -0.00001 20 2PZ -0.00014 -0.00001 0.00002 -0.00011 -0.00005 21 3S 0.03074 -0.01606 0.00090 0.00283 0.00225 22 3PX -0.00093 0.00043 0.00082 0.00038 -0.00009 23 3PY -0.01049 0.00181 0.00006 -0.00084 0.00021 24 3PZ 0.00026 -0.00012 -0.00042 -0.00027 0.00156 25 4XX 0.00555 -0.00650 -0.00006 -0.00008 -0.00009 26 4YY 0.00528 -0.00623 0.00013 -0.00003 0.00000 27 4ZZ 0.00545 -0.00649 0.00000 0.00000 -0.00020 28 4XY 0.00000 -0.00002 0.00003 0.00008 0.00001 29 4XZ 0.00001 -0.00001 0.00006 0.00010 0.00001 30 4YZ 0.00003 0.00001 -0.00002 -0.00004 0.00003 31 3 C 1S 0.72997 0.67370 -0.01006 0.00926 -0.00666 32 2S 0.03946 0.03396 -0.00042 0.00036 -0.00042 33 2PX -0.00001 0.00001 -0.00007 -0.00013 0.00001 34 2PY 0.00086 0.00020 0.00000 0.00001 0.00001 35 2PZ 0.00014 -0.00002 0.00002 0.00011 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0.70488 71 2PX 0.69046 72 2PY 0.76706 73 2PZ 0.60089 74 3S 0.53068 75 3PX 0.24937 76 3PY 0.19221 77 3PZ 0.38195 78 4XX -0.00030 79 4YY 0.00402 80 4ZZ -0.01908 81 4XY 0.01286 82 4XZ 0.00401 83 4YZ 0.00737 84 10 H 1S 0.53332 85 2S 0.33536 86 11 C 1S 1.99208 87 2S 0.70488 88 2PX 0.69050 89 2PY 0.76704 90 2PZ 0.60088 91 3S 0.53066 92 3PX 0.24931 93 3PY 0.19221 94 3PZ 0.38203 95 4XX -0.00029 96 4YY 0.00400 97 4ZZ -0.01908 98 4XY 0.01286 99 4XZ 0.00401 100 4YZ 0.00737 101 12 H 1S 0.53331 102 2S 0.33537 103 13 H 1S 0.53040 104 2S 0.34000 105 14 H 1S 0.53040 106 2S 0.34000 107 15 C 1S 1.99268 108 2S 0.69944 109 2PX 0.60001 110 2PY 0.70465 111 2PZ 0.70237 112 3S 0.49561 113 3PX 0.13866 114 3PY 0.23589 115 3PZ 0.25933 116 4XX 0.00417 117 4YY 0.00015 118 4ZZ 0.00672 119 4XY 0.01002 120 4XZ 0.01446 121 4YZ 0.00833 122 16 H 1S 0.53414 123 2S 0.32280 124 17 C 1S 1.99268 125 2S 0.69943 126 2PX 0.60001 127 2PY 0.70469 128 2PZ 0.70238 129 3S 0.49557 130 3PX 0.13858 131 3PY 0.23593 132 3PZ 0.25931 133 4XX 0.00419 134 4YY 0.00016 135 4ZZ 0.00670 136 4XY 0.01002 137 4XZ 0.01447 138 4YZ 0.00833 139 18 H 1S 0.53413 140 2S 0.32285 141 19 O 1S 1.99238 142 2S 0.89468 143 2PX 0.89264 144 2PY 0.95056 145 2PZ 1.05842 146 3S 1.02984 147 3PX 0.49960 148 3PY 0.56960 149 3PZ 0.62489 150 4XX 0.00431 151 4YY -0.00294 152 4ZZ -0.01010 153 4XY 0.00719 154 4XZ 0.00335 155 4YZ 0.00528 156 20 O 1S 1.99238 157 2S 0.89468 158 2PX 0.89267 159 2PY 0.95057 160 2PZ 1.05835 161 3S 1.02985 162 3PX 0.49969 163 3PY 0.56965 164 3PZ 0.62480 165 4XX 0.00430 166 4YY -0.00295 167 4ZZ -0.01009 168 4XY 0.00719 169 4XZ 0.00335 170 4YZ 0.00528 171 21 C 1S 1.99201 172 2S 0.71124 173 2PX 0.71548 174 2PY 0.52808 175 2PZ 0.72104 176 3S 0.46333 177 3PX 0.24098 178 3PY 0.11150 179 3PZ 0.23801 180 4XX 0.01225 181 4YY 0.00253 182 4ZZ 0.01381 183 4XY 0.01748 184 4XZ 0.00729 185 4YZ 0.01894 186 22 H 1S 0.54214 187 2S 0.32908 188 23 H 1S 0.53887 189 2S 0.31195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092588 0.345118 -0.039867 0.356031 0.368142 0.360275 2 C 0.345118 5.068251 0.008557 -0.039864 -0.030132 -0.033155 3 C -0.039867 0.008557 5.068140 0.345121 0.001717 0.001514 4 C 0.356031 -0.039864 0.345121 5.092622 -0.031220 -0.034270 5 H 0.368142 -0.030132 0.001717 -0.031220 0.593568 -0.035499 6 H 0.360275 -0.033155 0.001514 -0.034270 -0.035499 0.592730 7 H -0.031219 0.001719 -0.030135 0.368139 -0.011332 0.004333 8 H -0.034266 0.001511 -0.033161 0.360269 0.004334 -0.010887 9 C -0.027274 0.342971 -0.049413 -0.034140 -0.004728 0.005231 10 H 0.003723 -0.044064 0.005331 -0.000178 0.000541 -0.000204 11 C -0.034157 -0.049402 0.343040 -0.027298 0.002037 0.000926 12 H -0.000178 0.005332 -0.044065 0.003723 -0.000009 0.000021 13 H 0.005117 -0.000038 0.369548 -0.040285 -0.000147 -0.000133 14 H -0.040296 0.369547 -0.000038 0.005116 -0.002429 -0.001192 15 C -0.024026 -0.046615 0.344428 -0.025018 0.000180 0.002701 16 H 0.000034 0.003153 -0.057169 0.005562 0.000008 -0.000033 17 C -0.025004 0.344424 -0.046612 -0.024022 0.004389 -0.010004 18 H 0.005563 -0.057196 0.003151 0.000035 -0.000132 0.000239 19 O -0.002125 -0.046718 -0.001097 0.000938 0.000183 0.010269 20 O 0.000942 -0.001107 -0.046720 -0.002146 -0.000019 -0.000406 21 C 0.000536 0.000727 0.000737 0.000531 0.000028 -0.000873 22 H -0.001000 0.002594 0.002591 -0.000997 0.000004 0.000133 23 H 0.000144 -0.000398 -0.000398 0.000144 -0.000002 0.000142 7 8 9 10 11 12 1 C -0.031219 -0.034266 -0.027274 0.003723 -0.034157 -0.000178 2 C 0.001719 0.001511 0.342971 -0.044064 -0.049402 0.005332 3 C -0.030135 -0.033161 -0.049413 0.005331 0.343040 -0.044065 4 C 0.368139 0.360269 -0.034140 -0.000178 -0.027298 0.003723 5 H -0.011332 0.004334 -0.004728 0.000541 0.002037 -0.000009 6 H 0.004333 -0.010887 0.005231 -0.000204 0.000926 0.000021 7 H 0.593569 -0.035492 0.002034 -0.000009 -0.004721 0.000541 8 H -0.035492 0.592684 0.000925 0.000021 0.005232 -0.000204 9 C 0.002034 0.000925 4.984018 0.367391 0.652725 -0.047094 10 H -0.000009 0.000021 0.367391 0.592849 -0.047088 -0.006087 11 C -0.004721 0.005232 0.652725 -0.047088 4.983962 0.367387 12 H 0.000541 -0.000204 -0.047094 -0.006087 0.367387 0.592863 13 H -0.002432 -0.001190 0.006466 -0.000115 -0.033906 -0.006160 14 H -0.000147 -0.000133 -0.033895 -0.006159 0.006465 -0.000115 15 C 0.004389 -0.010018 -0.016831 -0.000007 -0.036260 0.002530 16 H -0.000132 0.000240 0.001163 0.000006 0.001912 0.000256 17 C 0.000180 0.002704 -0.036270 0.002528 -0.016828 -0.000006 18 H 0.000008 -0.000033 0.001916 0.000257 0.001160 0.000006 19 O -0.000018 -0.000405 0.002648 -0.000059 0.000857 0.000003 20 O 0.000185 0.010300 0.000858 0.000003 0.002647 -0.000059 21 C 0.000028 -0.000877 -0.000136 0.000001 -0.000136 0.000001 22 H 0.000003 0.000131 -0.000114 0.000001 -0.000113 0.000001 23 H -0.000002 0.000142 0.000015 0.000000 0.000015 0.000000 13 14 15 16 17 18 1 C 0.005117 -0.040296 -0.024026 0.000034 -0.025004 0.005563 2 C -0.000038 0.369547 -0.046615 0.003153 0.344424 -0.057196 3 C 0.369548 -0.000038 0.344428 -0.057169 -0.046612 0.003151 4 C -0.040285 0.005116 -0.025018 0.005562 -0.024022 0.000035 5 H -0.000147 -0.002429 0.000180 0.000008 0.004389 -0.000132 6 H -0.000133 -0.001192 0.002701 -0.000033 -0.010004 0.000239 7 H -0.002432 -0.000147 0.004389 -0.000132 0.000180 0.000008 8 H -0.001190 -0.000133 -0.010018 0.000240 0.002704 -0.000033 9 C 0.006466 -0.033895 -0.016831 0.001163 -0.036270 0.001916 10 H -0.000115 -0.006159 -0.000007 0.000006 0.002528 0.000257 11 C -0.033906 0.006465 -0.036260 0.001912 -0.016828 0.001160 12 H -0.006160 -0.000115 0.002530 0.000256 -0.000006 0.000006 13 H 0.608526 0.000001 -0.035564 -0.004830 0.005104 -0.000130 14 H 0.000001 0.608526 0.005106 -0.000130 -0.035566 -0.004829 15 C -0.035564 0.005106 4.901117 0.374894 0.326140 -0.034078 16 H -0.004830 -0.000130 0.374894 0.607817 -0.034073 -0.005355 17 C 0.005104 -0.035566 0.326140 -0.034073 4.900983 0.374891 18 H -0.000130 -0.004829 -0.034078 -0.005355 0.374891 0.607872 19 O -0.000068 0.000922 -0.031253 0.002535 0.219262 -0.044327 20 O 0.000921 -0.000068 0.219221 -0.044324 -0.031236 0.002536 21 C -0.000360 -0.000361 -0.053687 0.005781 -0.053676 0.005786 22 H 0.000075 0.000075 0.002405 -0.000562 0.002389 -0.000563 23 H -0.000002 -0.000002 0.002733 0.000197 0.002742 0.000196 19 20 21 22 23 1 C -0.002125 0.000942 0.000536 -0.001000 0.000144 2 C -0.046718 -0.001107 0.000727 0.002594 -0.000398 3 C -0.001097 -0.046720 0.000737 0.002591 -0.000398 4 C 0.000938 -0.002146 0.000531 -0.000997 0.000144 5 H 0.000183 -0.000019 0.000028 0.000004 -0.000002 6 H 0.010269 -0.000406 -0.000873 0.000133 0.000142 7 H -0.000018 0.000185 0.000028 0.000003 -0.000002 8 H -0.000405 0.010300 -0.000877 0.000131 0.000142 9 C 0.002648 0.000858 -0.000136 -0.000114 0.000015 10 H -0.000059 0.000003 0.000001 0.000001 0.000000 11 C 0.000857 0.002647 -0.000136 -0.000113 0.000015 12 H 0.000003 -0.000059 0.000001 0.000001 0.000000 13 H -0.000068 0.000921 -0.000360 0.000075 -0.000002 14 H 0.000922 -0.000068 -0.000361 0.000075 -0.000002 15 C -0.031253 0.219221 -0.053687 0.002405 0.002733 16 H 0.002535 -0.044324 0.005781 -0.000562 0.000197 17 C 0.219262 -0.031236 -0.053676 0.002389 0.002742 18 H -0.044327 0.002536 0.005786 -0.000563 0.000196 19 O 8.286358 -0.046043 0.254731 -0.052564 -0.034349 20 O -0.046043 8.286427 0.254734 -0.052603 -0.034331 21 C 0.254731 0.254734 4.661021 0.347651 0.371796 22 H -0.052564 -0.052603 0.347651 0.684202 -0.062516 23 H -0.034349 -0.034331 0.371796 -0.062516 0.604552 Mulliken charges: 1 1 C -0.278802 2 C -0.145216 3 C -0.145201 4 C -0.278794 5 H 0.140517 6 H 0.148143 7 H 0.140511 8 H 0.148173 9 C -0.118462 10 H 0.131320 11 C -0.118453 12 H 0.131316 13 H 0.129603 14 H 0.129605 15 C 0.127512 16 H 0.143052 17 C 0.127564 18 H 0.143025 19 O -0.519678 20 O -0.519711 21 C 0.206018 22 H 0.128777 23 H 0.149182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009858 2 C -0.015611 3 C -0.015598 4 C 0.009890 9 C 0.012857 11 C 0.012863 15 C 0.270564 17 C 0.270589 19 O -0.519678 20 O -0.519711 21 C 0.483976 Electronic spatial extent (au): = 1324.7342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3628 Y= 0.0001 Z= 0.1185 Tot= 1.3679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5413 YY= -66.7334 ZZ= -63.3260 XY= 0.0008 XZ= -2.0303 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3256 YY= -1.8665 ZZ= 1.5409 XY= 0.0008 XZ= -2.0303 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2997 YYY= 0.0051 ZZZ= -2.6990 XYY= 9.5756 XXY= -0.0042 XXZ= 1.7910 XZZ= -6.5528 YZZ= -0.0019 YYZ= -2.7122 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8244 YYYY= -450.9387 ZZZZ= -383.5304 XXXY= 0.0049 XXXZ= -15.5740 YYYX= 0.0048 YYYZ= 0.0023 ZZZX= 8.5317 ZZZY= 0.0059 XXYY= -233.9935 XXZZ= -209.4127 YYZZ= -136.5726 XXYZ= -0.0020 YYXZ= -4.0918 ZZXY= -0.0025 N-N= 6.751194123146D+02 E-N=-2.515403037821D+03 KE= 4.958028058309D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147635 29.026800 2 O -19.147622 29.026786 3 O -10.277424 15.889687 4 O -10.240729 15.887571 5 O -10.240550 15.896270 6 O -10.193967 15.895405 7 O -10.193939 15.886199 8 O -10.185453 15.874845 9 O -10.184626 15.888812 10 O -10.183860 15.882925 11 O -10.183665 15.889398 12 O -1.066370 2.259700 13 O -0.980028 2.722370 14 O -0.861532 1.371600 15 O -0.749150 1.541755 16 O -0.748105 1.508398 17 O -0.740318 1.544477 18 O -0.638088 1.724010 19 O -0.614191 1.554643 20 O -0.590713 1.503555 21 O -0.586749 1.470891 22 O -0.525111 0.984598 23 O -0.508012 1.065372 24 O -0.495021 1.515900 25 O -0.479244 1.456307 26 O -0.448407 1.108657 27 O -0.430728 1.554921 28 O -0.428843 1.401488 29 O -0.406573 1.371364 30 O -0.403545 1.311154 31 O -0.397137 1.177329 32 O -0.385162 1.203629 33 O -0.372623 1.538838 34 O -0.352632 1.601500 35 O -0.329320 2.133329 36 O -0.321981 1.647531 37 O -0.302649 1.509855 38 O -0.301904 1.546149 39 O -0.260838 1.627146 40 O -0.259819 2.131732 41 O -0.236968 1.768507 42 V 0.011861 1.423228 43 V 0.077401 0.945590 44 V 0.096176 1.104016 45 V 0.109628 1.075210 46 V 0.122944 1.952145 47 V 0.130576 1.238735 48 V 0.138367 1.343195 49 V 0.141279 1.025149 50 V 0.154954 1.157110 51 V 0.171043 1.263814 52 V 0.171104 1.659302 53 V 0.171809 1.353932 54 V 0.198236 2.054804 55 V 0.200759 1.223674 56 V 0.210019 1.421895 57 V 0.212931 1.702614 58 V 0.224724 1.707912 59 V 0.225736 1.204775 60 V 0.241461 1.600334 61 V 0.243942 1.642469 62 V 0.253010 1.648817 63 V 0.279761 1.702679 64 V 0.314208 2.572353 65 V 0.344471 1.867557 66 V 0.395211 2.122947 67 V 0.422557 2.116390 68 V 0.486223 1.664343 69 V 0.499953 1.951927 70 V 0.514793 1.787120 71 V 0.531319 1.877878 72 V 0.548065 2.567725 73 V 0.556631 2.002548 74 V 0.562637 2.261319 75 V 0.592804 2.311694 76 V 0.598842 2.406027 77 V 0.604338 2.359647 78 V 0.622764 2.207312 79 V 0.639535 2.525503 80 V 0.640691 2.277007 81 V 0.661551 2.342072 82 V 0.676335 2.524364 83 V 0.678792 2.648740 84 V 0.710292 2.396020 85 V 0.712884 2.251976 86 V 0.768172 2.261315 87 V 0.791152 2.058098 88 V 0.805284 2.667795 89 V 0.809794 2.234586 90 V 0.829262 2.505352 91 V 0.830107 2.669693 92 V 0.839621 2.729456 93 V 0.844201 2.728691 94 V 0.852924 2.491817 95 V 0.859810 2.571801 96 V 0.865708 2.696885 97 V 0.879980 2.626122 98 V 0.898053 2.562522 99 V 0.913449 2.659824 100 V 0.913664 2.391507 101 V 0.933549 2.692090 102 V 0.937594 2.787308 103 V 0.942130 2.781107 104 V 0.961608 2.412149 105 V 1.031124 2.555883 106 V 1.036611 2.761409 107 V 1.074075 2.327801 108 V 1.103320 2.818300 109 V 1.113332 3.133821 110 V 1.161684 2.395469 111 V 1.173699 2.571564 112 V 1.204079 2.572533 113 V 1.221990 2.318151 114 V 1.259543 2.509791 115 V 1.305536 2.580258 116 V 1.331868 2.540170 117 V 1.377167 2.968230 118 V 1.393677 2.869587 119 V 1.490024 2.675626 120 V 1.494259 2.633097 121 V 1.537437 2.718177 122 V 1.581915 2.733841 123 V 1.589701 2.702932 124 V 1.635967 2.843472 125 V 1.640471 2.937998 126 V 1.677445 2.901122 127 V 1.698046 2.990612 128 V 1.718205 3.021727 129 V 1.731186 2.966150 130 V 1.761462 3.076963 131 V 1.776026 3.023116 132 V 1.792741 3.070099 133 V 1.823270 3.323517 134 V 1.826920 3.009060 135 V 1.865758 3.321358 136 V 1.897092 3.230385 137 V 1.923833 3.305576 138 V 1.932149 3.385087 139 V 1.966352 3.813658 140 V 1.990825 3.477592 141 V 2.009007 3.688760 142 V 2.025343 3.448722 143 V 2.048520 3.456387 144 V 2.050549 3.711162 145 V 2.072581 3.502900 146 V 2.101554 3.515463 147 V 2.118491 3.565674 148 V 2.124735 3.541506 149 V 2.188165 3.443880 150 V 2.198742 3.723222 151 V 2.202622 3.985487 152 V 2.235991 3.747050 153 V 2.251499 3.643486 154 V 2.306351 3.762247 155 V 2.350970 3.728569 156 V 2.371598 3.810764 157 V 2.384954 3.778395 158 V 2.406240 3.737917 159 V 2.428220 3.970037 160 V 2.437772 3.883013 161 V 2.447179 3.882044 162 V 2.472991 3.927301 163 V 2.534517 3.958839 164 V 2.574815 4.025765 165 V 2.608640 4.255571 166 V 2.661670 4.187856 167 V 2.666839 4.142188 168 V 2.697121 4.224050 169 V 2.697298 4.170006 170 V 2.731046 4.242010 171 V 2.774311 4.458608 172 V 2.786457 4.314546 173 V 2.823422 4.367591 174 V 2.871907 4.586239 175 V 2.895150 4.661583 176 V 2.913271 4.624159 177 V 2.998285 4.599491 178 V 3.151910 5.081204 179 V 3.997297 10.765459 180 V 4.170940 10.158972 181 V 4.184481 10.552288 182 V 4.264415 10.282883 183 V 4.281462 10.292063 184 V 4.416730 10.680609 185 V 4.428278 10.553224 186 V 4.557120 10.557185 187 V 4.564957 10.641444 188 V 4.709398 11.103001 189 V 5.028408 12.111665 Total kinetic energy from orbitals= 4.958028058309D+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 -0.003380497 0.007533941 0.007587430 2 6 0.002725771 0.001832460 -0.004857925 3 6 0.002708164 -0.001823120 -0.004839681 4 6 -0.003408538 -0.007552334 0.007581583 5 1 -0.004005165 -0.000773685 -0.004265879 6 1 0.005281180 -0.001214661 -0.002948592 7 1 -0.003991442 0.000776492 -0.004258924 8 1 0.005302118 0.001225029 -0.002950827 9 6 -0.004596249 -0.001268536 0.002566442 10 1 0.006975662 -0.000386014 -0.003527405 11 6 -0.004541883 0.001267432 0.002531214 12 1 0.006947580 0.000396207 -0.003537637 13 1 -0.000222704 0.008660958 -0.001000087 14 1 -0.000213478 -0.008665466 -0.001017118 15 6 -0.012802306 -0.007455760 0.002864904 16 1 0.006830283 0.006251992 0.006224239 17 6 -0.012770714 0.007440252 0.002771750 18 1 0.006817578 -0.006254949 0.006262171 19 8 -0.003195493 -0.013110427 0.004473992 20 8 -0.003185693 0.013111718 0.004432247 21 6 0.018862955 0.000017543 -0.023610520 22 1 -0.007503643 0.000011188 0.000005297 23 1 0.001366512 -0.000020260 0.009513327 ------------------------------------------------------------------- Cartesian Forces: Max 0.023610520 RMS 0.006558027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013121838 RMS 0.003041270 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 0.01258 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08373 Eigenvalues --- 0.08433 0.08737 0.09519 0.10108 0.10364 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20781 0.23746 0.24147 Eigenvalues --- 0.25428 0.25784 0.27142 0.27710 0.27806 Eigenvalues --- 0.29932 0.32902 0.32903 0.32939 0.32946 Eigenvalues --- 0.33154 0.33157 0.33285 0.33287 0.33747 Eigenvalues --- 0.33785 0.36132 0.36214 0.36218 0.36255 Eigenvalues --- 0.39147 0.39349 0.50946 RFO step: Lambda=-7.83109015D-03 EMin= 3.62576115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02378270 RMS(Int)= 0.00060671 Iteration 2 RMS(Cart)= 0.00054653 RMS(Int)= 0.00029690 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93047 -0.00018 0.00000 0.00115 0.00107 2.93154 R2 2.91811 0.00360 0.00000 0.01758 0.01734 2.93544 R3 2.08554 -0.00564 0.00000 -0.01654 -0.01654 2.06900 R4 2.08777 -0.00608 0.00000 -0.01791 -0.01791 2.06986 R5 2.86823 0.00115 0.00000 0.00188 0.00183 2.87006 R6 2.09225 -0.00866 0.00000 -0.02570 -0.02570 2.06654 R7 2.93622 -0.00193 0.00000 -0.00702 -0.00690 2.92932 R8 2.93048 -0.00018 0.00000 0.00115 0.00108 2.93155 R9 2.86812 0.00118 0.00000 0.00195 0.00191 2.87003 R10 2.09223 -0.00865 0.00000 -0.02569 -0.02569 2.06654 R11 2.93628 -0.00194 0.00000 -0.00705 -0.00694 2.92934 R12 2.08550 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R13 2.08782 -0.00610 0.00000 -0.01798 -0.01798 2.06985 R14 2.03742 0.00607 0.00000 0.01642 0.01642 2.05384 R15 2.53606 -0.00449 0.00000 -0.01017 -0.01027 2.52579 R16 2.03748 0.00606 0.00000 0.01637 0.01637 2.05384 R17 2.09147 -0.00847 0.00000 -0.02510 -0.02510 2.06637 R18 2.94338 -0.00465 0.00000 -0.01550 -0.01533 2.92806 R19 2.72853 -0.00485 0.00000 -0.01188 -0.01193 2.71661 R20 2.09159 -0.00850 0.00000 -0.02521 -0.02521 2.06638 R21 2.72829 -0.00482 0.00000 -0.01178 -0.01182 2.71647 R22 2.71865 -0.01312 0.00000 -0.03329 -0.03315 2.68550 R23 2.71861 -0.01311 0.00000 -0.03327 -0.03314 2.68547 R24 2.07695 -0.00120 0.00000 -0.00346 -0.00346 2.07348 R25 2.07760 -0.00399 0.00000 -0.01154 -0.01154 2.06605 A1 1.91982 -0.00144 0.00000 -0.01041 -0.01043 1.90939 A2 1.91156 -0.00082 0.00000 -0.01313 -0.01310 1.89846 A3 1.90697 0.00013 0.00000 -0.00069 -0.00063 1.90634 A4 1.92926 0.00113 0.00000 0.00997 0.00989 1.93915 A5 1.93618 0.00126 0.00000 0.01247 0.01237 1.94855 A6 1.85901 -0.00023 0.00000 0.00185 0.00172 1.86072 A7 1.87384 0.00149 0.00000 0.01247 0.01250 1.88635 A8 1.93125 -0.00011 0.00000 0.00329 0.00318 1.93444 A9 1.90754 -0.00102 0.00000 -0.00732 -0.00735 1.90019 A10 1.97476 -0.00102 0.00000 -0.01281 -0.01278 1.96199 A11 1.84537 0.00091 0.00000 0.01534 0.01536 1.86072 A12 1.92787 -0.00021 0.00000 -0.01010 -0.01013 1.91774 A13 1.87386 0.00150 0.00000 0.01253 0.01255 1.88642 A14 1.93131 -0.00011 0.00000 0.00327 0.00316 1.93446 A15 1.90733 -0.00101 0.00000 -0.00728 -0.00730 1.90004 A16 1.97469 -0.00102 0.00000 -0.01277 -0.01274 1.96196 A17 1.84552 0.00091 0.00000 0.01524 0.01526 1.86079 A18 1.92791 -0.00021 0.00000 -0.01011 -0.01015 1.91776 A19 1.91978 -0.00145 0.00000 -0.01043 -0.01044 1.90934 A20 1.92930 0.00113 0.00000 0.00997 0.00989 1.93919 A21 1.93617 0.00126 0.00000 0.01245 0.01236 1.94853 A22 1.91162 -0.00082 0.00000 -0.01310 -0.01306 1.89855 A23 1.90688 0.00013 0.00000 -0.00069 -0.00063 1.90625 A24 1.85904 -0.00024 0.00000 0.00185 0.00171 1.86076 A25 2.08005 0.00511 0.00000 0.03288 0.03291 2.11295 A26 1.99977 -0.00017 0.00000 -0.00581 -0.00587 1.99390 A27 2.20325 -0.00493 0.00000 -0.02700 -0.02698 2.17627 A28 1.99988 -0.00018 0.00000 -0.00587 -0.00592 1.99396 A29 2.08007 0.00511 0.00000 0.03286 0.03288 2.11295 A30 2.20312 -0.00491 0.00000 -0.02692 -0.02690 2.17622 A31 1.95113 -0.00290 0.00000 -0.03698 -0.03839 1.91274 A32 1.91450 0.00027 0.00000 -0.00338 -0.00353 1.91098 A33 1.95072 0.00335 0.00000 0.03599 0.03589 1.98661 A34 1.99181 -0.00100 0.00000 -0.03064 -0.03177 1.96003 A35 1.81447 0.00221 0.00000 0.04228 0.04296 1.85743 A36 1.83637 -0.00156 0.00000 -0.00046 -0.00063 1.83574 A37 1.91451 0.00027 0.00000 -0.00341 -0.00355 1.91096 A38 1.95098 -0.00290 0.00000 -0.03697 -0.03837 1.91261 A39 1.95098 0.00335 0.00000 0.03592 0.03583 1.98681 A40 1.99157 -0.00099 0.00000 -0.03048 -0.03161 1.95996 A41 1.83644 -0.00157 0.00000 -0.00053 -0.00069 1.83575 A42 1.81454 0.00221 0.00000 0.04223 0.04290 1.85744 A43 1.91067 -0.00021 0.00000 -0.00802 -0.00776 1.90291 A44 1.91070 -0.00020 0.00000 -0.00803 -0.00777 1.90293 A45 1.87060 0.00352 0.00000 0.01813 0.01787 1.88847 A46 1.91208 0.00108 0.00000 0.00970 0.00955 1.92163 A47 1.87342 0.00158 0.00000 0.02222 0.02153 1.89495 A48 1.91186 0.00110 0.00000 0.00985 0.00969 1.92155 A49 1.87377 0.00156 0.00000 0.02197 0.02128 1.89505 A50 2.01642 -0.00803 0.00000 -0.07540 -0.07533 1.94108 D1 -0.95514 -0.00015 0.00000 -0.00553 -0.00567 -0.96081 D2 -3.11788 0.00020 0.00000 -0.00001 -0.00016 -3.11804 D3 1.03860 0.00120 0.00000 0.01532 0.01524 1.05383 D4 1.16856 -0.00019 0.00000 -0.00831 -0.00832 1.16025 D5 -0.99418 0.00015 0.00000 -0.00279 -0.00281 -0.99699 D6 -3.12089 0.00115 0.00000 0.01254 0.01259 -3.10830 D7 -3.08447 -0.00087 0.00000 -0.01390 -0.01394 -3.09841 D8 1.03597 -0.00053 0.00000 -0.00838 -0.00843 1.02754 D9 -1.09074 0.00048 0.00000 0.00695 0.00697 -1.08377 D10 0.00020 0.00000 0.00000 -0.00011 -0.00011 0.00008 D11 2.11340 -0.00123 0.00000 -0.01686 -0.01689 2.09650 D12 -2.11155 -0.00002 0.00000 -0.00047 -0.00039 -2.11194 D13 -2.11292 0.00123 0.00000 0.01666 0.01670 -2.09623 D14 0.00027 0.00000 0.00000 -0.00008 -0.00008 0.00019 D15 2.05851 0.00121 0.00000 0.01631 0.01642 2.07493 D16 2.11209 0.00002 0.00000 0.00026 0.00018 2.11227 D17 -2.05790 -0.00121 0.00000 -0.01649 -0.01660 -2.07450 D18 0.00034 0.00000 0.00000 -0.00010 -0.00010 0.00024 D19 -2.12274 0.00018 0.00000 0.00358 0.00368 -2.11905 D20 1.00378 0.00086 0.00000 0.00812 0.00821 1.01199 D21 0.01323 0.00044 0.00000 0.00831 0.00821 0.02144 D22 3.13974 0.00112 0.00000 0.01285 0.01274 -3.13071 D23 2.12542 0.00020 0.00000 -0.00141 -0.00163 2.12379 D24 -1.03125 0.00088 0.00000 0.00313 0.00289 -1.02836 D25 -1.03534 -0.00223 0.00000 -0.01947 -0.01939 -1.05473 D26 3.02068 0.00106 0.00000 0.05144 0.05089 3.07157 D27 0.99475 -0.00199 0.00000 -0.00080 -0.00064 0.99411 D28 0.97674 -0.00051 0.00000 -0.00049 -0.00035 0.97639 D29 -1.25042 0.00279 0.00000 0.07042 0.06993 -1.18049 D30 3.00684 -0.00027 0.00000 0.01818 0.01840 3.02523 D31 3.11910 -0.00129 0.00000 -0.01224 -0.01216 3.10694 D32 0.89194 0.00200 0.00000 0.05868 0.05811 0.95005 D33 -1.13399 -0.00105 0.00000 0.00643 0.00659 -1.12740 D34 0.95488 0.00015 0.00000 0.00564 0.00578 0.96065 D35 -1.16889 0.00019 0.00000 0.00841 0.00842 -1.16047 D36 3.08412 0.00087 0.00000 0.01399 0.01402 3.09815 D37 3.11758 -0.00019 0.00000 0.00018 0.00033 3.11791 D38 0.99381 -0.00014 0.00000 0.00295 0.00297 0.99678 D39 -1.03636 0.00053 0.00000 0.00853 0.00858 -1.02778 D40 -1.03895 -0.00120 0.00000 -0.01515 -0.01507 -1.05402 D41 3.12047 -0.00115 0.00000 -0.01238 -0.01243 3.10804 D42 1.09030 -0.00048 0.00000 -0.00680 -0.00682 1.08347 D43 -1.00397 -0.00085 0.00000 -0.00782 -0.00791 -1.01188 D44 2.12230 -0.00018 0.00000 -0.00332 -0.00342 2.11888 D45 -3.13997 -0.00112 0.00000 -0.01258 -0.01247 3.13075 D46 -0.01369 -0.00044 0.00000 -0.00808 -0.00798 -0.02167 D47 1.03091 -0.00087 0.00000 -0.00279 -0.00255 1.02835 D48 -2.12600 -0.00019 0.00000 0.00171 0.00193 -2.12408 D49 -3.01987 -0.00107 0.00000 -0.05169 -0.05113 -3.07100 D50 1.03574 0.00224 0.00000 0.01946 0.01938 1.05512 D51 -0.99410 0.00199 0.00000 0.00066 0.00051 -0.99360 D52 1.25122 -0.00280 0.00000 -0.07069 -0.07020 1.18103 D53 -0.97635 0.00051 0.00000 0.00045 0.00031 -0.97604 D54 -3.00619 0.00026 0.00000 -0.01835 -0.01856 -3.02476 D55 -0.89117 -0.00201 0.00000 -0.05892 -0.05836 -0.94953 D56 -3.11874 0.00130 0.00000 0.01222 0.01214 -3.10660 D57 1.13460 0.00105 0.00000 -0.00658 -0.00673 1.12787 D58 0.00018 -0.00001 0.00000 -0.00024 -0.00024 -0.00006 D59 -3.12484 -0.00085 0.00000 -0.00574 -0.00553 -3.13037 D60 3.12544 0.00083 0.00000 0.00530 0.00509 3.13054 D61 0.00043 -0.00001 0.00000 -0.00020 -0.00020 0.00023 D62 -0.00022 0.00000 0.00000 -0.00001 -0.00001 -0.00023 D63 2.20409 -0.00444 0.00000 -0.07592 -0.07559 2.12850 D64 -2.10139 -0.00322 0.00000 -0.04048 -0.04032 -2.14171 D65 -2.20491 0.00444 0.00000 0.07605 0.07572 -2.12919 D66 -0.00059 0.00000 0.00000 0.00014 0.00014 -0.00045 D67 1.97711 0.00122 0.00000 0.03558 0.03541 2.01252 D68 2.10059 0.00322 0.00000 0.04059 0.04043 2.14102 D69 -1.97828 -0.00122 0.00000 -0.03532 -0.03515 -2.01343 D70 -0.00058 0.00000 0.00000 0.00012 0.00012 -0.00046 D71 1.88110 0.00144 0.00000 0.01800 0.01807 1.89917 D72 -2.29473 0.00108 0.00000 0.01853 0.01936 -2.27537 D73 -0.19566 0.00027 0.00000 0.00319 0.00306 -0.19260 D74 -1.88034 -0.00143 0.00000 -0.01810 -0.01817 -1.89851 D75 0.19662 -0.00028 0.00000 -0.00338 -0.00325 0.19337 D76 2.29549 -0.00107 0.00000 -0.01859 -0.01942 2.27607 D77 -0.32256 -0.00048 0.00000 0.00142 0.00124 -0.32133 D78 1.75040 0.00345 0.00000 0.02891 0.02903 1.77943 D79 -2.33085 -0.00477 0.00000 -0.04367 -0.04411 -2.37495 D80 0.32216 0.00048 0.00000 -0.00134 -0.00116 0.32100 D81 -1.75095 -0.00343 0.00000 -0.02873 -0.02885 -1.77980 D82 2.33021 0.00479 0.00000 0.04392 0.04435 2.37456 Item Value Threshold Converged? Maximum Force 0.013122 0.000450 NO RMS Force 0.003041 0.000300 NO Maximum Displacement 0.132680 0.001800 NO RMS Displacement 0.023824 0.001200 NO Predicted change in Energy=-4.218570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697391 0.775911 1.434964 2 6 0 0.793672 1.291969 -0.024816 3 6 0 0.793978 -1.291896 -0.026201 4 6 0 0.697499 -0.777458 1.434146 5 1 0 1.545320 1.169909 2.004630 6 1 0 -0.207782 1.179595 1.901258 7 1 0 1.545360 -1.171975 2.003549 8 1 0 -0.207734 -1.181738 1.899796 9 6 0 2.021900 0.668827 -0.664985 10 1 0 2.818878 1.287701 -1.068778 11 6 0 2.022013 -0.667762 -0.665729 12 1 0 2.819222 -1.286005 -1.070046 13 1 0 0.820020 -2.384831 -0.052687 14 1 0 0.819422 2.384941 -0.050077 15 6 0 -0.431591 -0.774396 -0.821886 16 1 0 -0.413552 -1.188916 -1.833586 17 6 0 -0.431661 0.775066 -0.821224 18 1 0 -0.413200 1.190385 -1.832597 19 8 0 -1.696214 1.151193 -0.250421 20 8 0 -1.695916 -1.151124 -0.250788 21 6 0 -2.312256 -0.000144 0.310342 22 1 0 -2.189277 -0.000352 1.400669 23 1 0 -3.369387 -0.000171 0.031419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551304 0.000000 3 C 2.533804 2.583865 0.000000 4 C 1.553370 2.533840 1.551311 0.000000 5 H 1.094868 2.167608 3.278608 2.199202 0.000000 6 H 1.095322 2.173776 3.290424 2.206306 1.756174 7 H 2.199228 3.278768 2.167681 1.094866 2.341884 8 H 2.206289 3.290314 2.173712 1.095317 2.935035 9 C 2.485071 1.518771 2.400057 2.872651 2.757727 10 H 3.321349 2.278450 3.441150 3.876823 3.328913 11 C 2.872582 2.400028 1.518753 2.485124 3.276445 12 H 3.876692 3.441120 2.278434 3.321340 4.136178 13 H 3.495488 3.677000 1.093566 2.193018 4.170706 14 H 2.192992 1.093567 3.677002 3.495504 2.495005 15 C 2.961660 2.531098 1.550142 2.522803 3.959507 16 H 3.972174 3.299065 2.176091 3.475889 4.912549 17 C 2.522924 1.550128 2.531123 2.961761 3.471283 18 H 3.475940 2.175990 3.298797 3.972111 4.308193 19 O 2.951391 2.504047 3.495714 3.505328 3.948816 20 O 3.504732 3.495400 2.503962 2.950774 4.580362 21 C 3.305301 3.380633 3.380913 3.305417 4.372703 22 H 2.989417 3.549660 3.550191 2.989731 3.959987 23 H 4.371605 4.359340 4.359527 4.371656 5.423743 6 7 8 9 10 6 H 0.000000 7 H 2.934937 0.000000 8 H 2.361333 1.756189 0.000000 9 C 3.437727 3.276693 3.869620 0.000000 10 H 4.241872 4.136550 4.906214 1.086844 0.000000 11 C 3.869643 2.757983 3.437712 1.336589 2.149716 12 H 4.906178 3.329070 4.241850 2.149689 2.573706 13 H 4.192781 2.495044 2.513146 3.338300 4.302948 14 H 2.513109 4.170853 4.192642 2.183829 2.497901 15 C 3.359120 3.471237 2.761086 2.850812 3.857298 16 H 4.427330 4.308274 3.739058 3.278455 4.143328 17 C 2.761463 3.959662 3.359044 2.460824 3.300012 18 H 3.739517 4.912506 4.427182 2.750464 3.322532 19 O 2.616479 4.580971 3.504508 3.772123 4.590686 20 O 3.504012 3.948207 2.615461 4.160040 5.196185 21 C 2.889915 4.372796 2.889904 4.492626 5.467088 22 H 2.359912 3.960263 2.360363 4.738010 5.730521 23 H 3.857965 5.423759 3.857847 5.477089 6.415892 11 12 13 14 15 11 C 0.000000 12 H 1.086848 0.000000 13 H 2.183789 2.497848 0.000000 14 H 3.338300 4.302950 4.769772 0.000000 15 C 2.460880 3.300169 2.179839 3.484556 0.000000 16 H 2.750903 3.323138 2.474573 4.180141 1.093475 17 C 2.850692 3.857222 3.484580 2.179810 1.549462 18 H 3.277888 4.142770 4.179842 2.474611 2.209579 19 O 4.160083 5.196237 4.344421 2.809038 2.373549 20 O 3.772110 4.590844 2.809130 4.344072 1.437566 21 C 4.492696 5.467264 3.953438 3.952966 2.327726 22 H 4.738186 5.730829 4.105344 4.104456 2.937406 23 H 5.477124 6.416032 4.821286 4.820946 3.155661 16 17 18 19 20 16 H 0.000000 17 C 2.209622 0.000000 18 H 2.379301 1.093483 0.000000 19 O 3.102861 1.437492 2.037386 0.000000 20 O 2.037434 2.373594 3.103248 2.302318 0.000000 21 C 3.100755 2.327667 3.100961 1.421105 1.421090 22 H 3.876376 2.937227 3.876379 2.072503 2.072436 23 H 3.691654 3.155666 3.692021 2.050507 2.050570 21 22 23 21 C 0.000000 22 H 1.097241 0.000000 23 H 1.093308 1.807624 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703059 0.775906 1.431897 2 6 0 0.799346 1.291963 -0.027883 3 6 0 0.799623 -1.291902 -0.029269 4 6 0 0.703151 -0.777463 1.431078 5 1 0 1.550992 1.169895 2.001563 6 1 0 -0.202110 1.179600 1.898191 7 1 0 1.551007 -1.171990 2.000481 8 1 0 -0.202087 -1.181733 1.896728 9 6 0 2.027566 0.668808 -0.668052 10 1 0 2.824551 1.287674 -1.071846 11 6 0 2.027665 -0.667781 -0.668797 12 1 0 2.824868 -1.286032 -1.073114 13 1 0 0.825654 -2.384837 -0.055755 14 1 0 0.825107 2.384934 -0.053144 15 6 0 -0.425940 -0.774389 -0.824954 16 1 0 -0.407906 -1.188909 -1.836654 17 6 0 -0.425993 0.775073 -0.824292 18 1 0 -0.407528 1.190392 -1.835664 19 8 0 -1.690542 1.151214 -0.253489 20 8 0 -1.690269 -1.151104 -0.253855 21 6 0 -2.306597 -0.000117 0.307274 22 1 0 -2.183618 -0.000326 1.397602 23 1 0 -3.363727 -0.000133 0.028351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131608 1.1749968 1.0761140 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 675.8630943655 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new exo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000144 0.000007 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) = -500.584501743 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 0.000472865 0.000846925 0.001470690 2 6 0.000844343 0.000370063 -0.001054590 3 6 0.000834069 -0.000365090 -0.001056812 4 6 0.000468860 -0.000847395 0.001461511 5 1 0.000095016 -0.000523086 0.000124381 6 1 -0.000182730 -0.000444268 -0.000575754 7 1 0.000098140 0.000524208 0.000121107 8 1 -0.000180796 0.000444073 -0.000571743 9 6 -0.002346202 0.003880995 0.000507386 10 1 0.000595789 -0.000881289 -0.000151002 11 6 -0.002317422 -0.003879519 0.000511725 12 1 0.000588286 0.000879928 -0.000157068 13 1 -0.000146993 -0.000326820 0.000211645 14 1 -0.000144025 0.000326244 0.000209053 15 6 -0.004592059 -0.002799184 0.001437585 16 1 0.000665551 0.000472032 -0.000639182 17 6 -0.004572039 0.002781136 0.001406719 18 1 0.000658401 -0.000470182 -0.000634150 19 8 0.002376991 -0.005045672 0.000444658 20 8 0.002393584 0.005049383 0.000417124 21 6 0.008421306 0.000008908 -0.007960642 22 1 -0.001888478 0.000002162 0.002515244 23 1 -0.002142458 -0.000003554 0.001962116 ------------------------------------------------------------------- Cartesian Forces: Max 0.008421306 RMS 0.002203486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005112491 RMS 0.000930761 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= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6735D-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 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08428 0.08831 0.09162 0.10045 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15551 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23700 0.24189 Eigenvalues --- 0.25244 0.25773 0.27138 0.27758 0.27792 Eigenvalues --- 0.29952 0.32048 0.32902 0.32923 0.32942 Eigenvalues --- 0.33107 0.33155 0.33249 0.33286 0.33748 Eigenvalues --- 0.34371 0.34998 0.36129 0.36216 0.36265 Eigenvalues --- 0.39350 0.39450 0.51663 RFO step: Lambda=-5.91329547D-04 EMin= 3.65420153D-03 Quartic linear search produced a step of 0.10684. Iteration 1 RMS(Cart)= 0.00889680 RMS(Int)= 0.00009019 Iteration 2 RMS(Cart)= 0.00007416 RMS(Int)= 0.00004042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93154 0.00116 0.00011 0.00437 0.00447 2.93601 R2 2.93544 0.00055 0.00185 0.00091 0.00272 2.93817 R3 2.06900 -0.00005 -0.00177 0.00036 -0.00141 2.06760 R4 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R5 2.87006 -0.00170 0.00020 -0.00625 -0.00606 2.86400 R6 2.06654 0.00032 -0.00275 0.00189 -0.00086 2.06569 R7 2.92932 -0.00013 -0.00074 -0.00001 -0.00073 2.92858 R8 2.93155 0.00115 0.00011 0.00436 0.00446 2.93601 R9 2.87003 -0.00170 0.00020 -0.00624 -0.00604 2.86399 R10 2.06654 0.00032 -0.00274 0.00189 -0.00086 2.06568 R11 2.92934 -0.00013 -0.00074 -0.00003 -0.00075 2.92859 R12 2.06900 -0.00005 -0.00176 0.00036 -0.00140 2.06760 R13 2.06985 -0.00026 -0.00192 -0.00028 -0.00220 2.06765 R14 2.05384 -0.00001 0.00175 -0.00055 0.00121 2.05504 R15 2.52579 0.00265 -0.00110 0.00542 0.00432 2.53011 R16 2.05384 -0.00001 0.00175 -0.00055 0.00120 2.05504 R17 2.06637 0.00042 -0.00268 0.00222 -0.00046 2.06591 R18 2.92806 0.00058 -0.00164 0.00645 0.00481 2.93287 R19 2.71661 -0.00511 -0.00127 -0.01360 -0.01489 2.70172 R20 2.06638 0.00042 -0.00269 0.00221 -0.00048 2.06590 R21 2.71647 -0.00509 -0.00126 -0.01353 -0.01480 2.70166 R22 2.68550 -0.00403 -0.00354 -0.01165 -0.01515 2.67035 R23 2.68547 -0.00402 -0.00354 -0.01163 -0.01513 2.67034 R24 2.07348 0.00229 -0.00037 0.00759 0.00722 2.08071 R25 2.06605 0.00157 -0.00123 0.00551 0.00428 2.07033 A1 1.90939 0.00011 -0.00111 0.00216 0.00104 1.91043 A2 1.89846 0.00036 -0.00140 0.00611 0.00472 1.90318 A3 1.90634 -0.00025 -0.00007 -0.00455 -0.00462 1.90172 A4 1.93915 -0.00030 0.00106 -0.00282 -0.00178 1.93737 A5 1.94855 -0.00018 0.00132 -0.00537 -0.00407 1.94448 A6 1.86072 0.00028 0.00018 0.00471 0.00489 1.86561 A7 1.88635 0.00004 0.00134 -0.00063 0.00070 1.88705 A8 1.93444 -0.00006 0.00034 -0.00009 0.00023 1.93467 A9 1.90019 0.00007 -0.00078 0.00004 -0.00075 1.89944 A10 1.96199 0.00033 -0.00136 0.00449 0.00313 1.96512 A11 1.86072 -0.00064 0.00164 -0.00656 -0.00492 1.85580 A12 1.91774 0.00023 -0.00108 0.00239 0.00131 1.91904 A13 1.88642 0.00004 0.00134 -0.00069 0.00066 1.88707 A14 1.93446 -0.00006 0.00034 -0.00010 0.00021 1.93467 A15 1.90004 0.00007 -0.00078 0.00011 -0.00067 1.89937 A16 1.96196 0.00033 -0.00136 0.00451 0.00315 1.96511 A17 1.86079 -0.00064 0.00163 -0.00657 -0.00494 1.85584 A18 1.91776 0.00023 -0.00108 0.00238 0.00129 1.91905 A19 1.90934 0.00012 -0.00112 0.00219 0.00107 1.91041 A20 1.93919 -0.00030 0.00106 -0.00286 -0.00182 1.93737 A21 1.94853 -0.00018 0.00132 -0.00535 -0.00405 1.94448 A22 1.89855 0.00036 -0.00140 0.00605 0.00466 1.90321 A23 1.90625 -0.00025 -0.00007 -0.00451 -0.00458 1.90167 A24 1.86076 0.00028 0.00018 0.00471 0.00489 1.86564 A25 2.11295 0.00103 0.00352 0.00496 0.00847 2.12142 A26 1.99390 0.00014 -0.00063 0.00299 0.00236 1.99626 A27 2.17627 -0.00116 -0.00288 -0.00801 -0.01090 2.16538 A28 1.99396 0.00013 -0.00063 0.00295 0.00231 1.99627 A29 2.11295 0.00102 0.00351 0.00496 0.00847 2.12141 A30 2.17622 -0.00116 -0.00287 -0.00797 -0.01084 2.16537 A31 1.91274 0.00002 -0.00410 0.00247 -0.00180 1.91094 A32 1.91098 0.00026 -0.00038 0.00170 0.00131 1.91229 A33 1.98661 -0.00027 0.00383 -0.00709 -0.00326 1.98335 A34 1.96003 -0.00020 -0.00339 -0.00306 -0.00657 1.95347 A35 1.85743 0.00069 0.00459 0.00820 0.01287 1.87030 A36 1.83574 -0.00053 -0.00007 -0.00253 -0.00264 1.83309 A37 1.91096 0.00026 -0.00038 0.00170 0.00130 1.91227 A38 1.91261 0.00002 -0.00410 0.00252 -0.00175 1.91086 A39 1.98681 -0.00027 0.00383 -0.00716 -0.00333 1.98347 A40 1.95996 -0.00020 -0.00338 -0.00301 -0.00650 1.95347 A41 1.83575 -0.00053 -0.00007 -0.00253 -0.00265 1.83310 A42 1.85744 0.00068 0.00458 0.00817 0.01284 1.87028 A43 1.90291 -0.00003 -0.00083 -0.00116 -0.00196 1.90096 A44 1.90293 -0.00002 -0.00083 -0.00116 -0.00195 1.90097 A45 1.88847 0.00106 0.00191 0.00313 0.00497 1.89344 A46 1.92163 0.00034 0.00102 0.00505 0.00601 1.92764 A47 1.89495 0.00031 0.00230 0.00486 0.00701 1.90196 A48 1.92155 0.00034 0.00104 0.00508 0.00606 1.92761 A49 1.89505 0.00030 0.00227 0.00482 0.00695 1.90200 A50 1.94108 -0.00226 -0.00805 -0.02229 -0.03032 1.91076 D1 -0.96081 0.00027 -0.00061 0.00470 0.00408 -0.95673 D2 -3.11804 -0.00014 -0.00002 -0.00043 -0.00046 -3.11850 D3 1.05383 -0.00043 0.00163 -0.00335 -0.00174 1.05210 D4 1.16025 0.00019 -0.00089 0.00637 0.00549 1.16574 D5 -0.99699 -0.00021 -0.00030 0.00125 0.00095 -0.99604 D6 -3.10830 -0.00051 0.00135 -0.00168 -0.00033 -3.10863 D7 -3.09841 0.00058 -0.00149 0.01288 0.01138 -3.08703 D8 1.02754 0.00018 -0.00090 0.00775 0.00685 1.03439 D9 -1.08377 -0.00012 0.00074 0.00483 0.00557 -1.07820 D10 0.00008 0.00000 -0.00001 -0.00004 -0.00005 0.00004 D11 2.09650 0.00033 -0.00181 0.00711 0.00530 2.10180 D12 -2.11194 0.00036 -0.00004 0.00763 0.00759 -2.10435 D13 -2.09623 -0.00033 0.00178 -0.00726 -0.00547 -2.10170 D14 0.00019 0.00000 -0.00001 -0.00011 -0.00012 0.00007 D15 2.07493 0.00003 0.00175 0.00040 0.00217 2.07710 D16 2.11227 -0.00036 0.00002 -0.00779 -0.00777 2.10449 D17 -2.07450 -0.00003 -0.00177 -0.00064 -0.00242 -2.07692 D18 0.00024 0.00000 -0.00001 -0.00012 -0.00013 0.00011 D19 -2.11905 -0.00010 0.00039 0.00194 0.00236 -2.11669 D20 1.01199 -0.00027 0.00088 -0.00435 -0.00347 1.00852 D21 0.02144 0.00006 0.00088 0.00431 0.00520 0.02664 D22 -3.13071 -0.00010 0.00136 -0.00198 -0.00064 -3.13134 D23 2.12379 0.00013 -0.00017 0.00561 0.00542 2.12921 D24 -1.02836 -0.00004 0.00031 -0.00068 -0.00041 -1.02877 D25 -1.05473 0.00034 -0.00207 0.00359 0.00153 -1.05320 D26 3.07157 0.00040 0.00544 0.00457 0.00993 3.08150 D27 0.99411 -0.00031 -0.00007 -0.00294 -0.00301 0.99111 D28 0.97639 0.00008 -0.00004 -0.00060 -0.00061 0.97578 D29 -1.18049 0.00014 0.00747 0.00037 0.00779 -1.17270 D30 3.02523 -0.00057 0.00197 -0.00713 -0.00515 3.02008 D31 3.10694 0.00023 -0.00130 0.00219 0.00091 3.10785 D32 0.95005 0.00028 0.00621 0.00316 0.00931 0.95936 D33 -1.12740 -0.00043 0.00070 -0.00434 -0.00363 -1.13104 D34 0.96065 -0.00027 0.00062 -0.00461 -0.00398 0.95667 D35 -1.16047 -0.00019 0.00090 -0.00622 -0.00532 -1.16580 D36 3.09815 -0.00058 0.00150 -0.01271 -0.01121 3.08693 D37 3.11791 0.00014 0.00004 0.00049 0.00054 3.11845 D38 0.99678 0.00021 0.00032 -0.00112 -0.00080 0.99598 D39 -1.02778 -0.00018 0.00092 -0.00761 -0.00669 -1.03447 D40 -1.05402 0.00043 -0.00161 0.00345 0.00185 -1.05217 D41 3.10804 0.00051 -0.00133 0.00184 0.00050 3.10854 D42 1.08347 0.00012 -0.00073 -0.00466 -0.00538 1.07809 D43 -1.01188 0.00027 -0.00084 0.00422 0.00337 -1.00851 D44 2.11888 0.00011 -0.00037 -0.00182 -0.00222 2.11666 D45 3.13075 0.00010 -0.00133 0.00189 0.00058 3.13133 D46 -0.02167 -0.00006 -0.00085 -0.00415 -0.00501 -0.02668 D47 1.02835 0.00004 -0.00027 0.00061 0.00037 1.02872 D48 -2.12408 -0.00012 0.00021 -0.00543 -0.00522 -2.12929 D49 -3.07100 -0.00040 -0.00546 -0.00487 -0.01026 -3.08126 D50 1.05512 -0.00034 0.00207 -0.00380 -0.00174 1.05338 D51 -0.99360 0.00031 0.00005 0.00268 0.00274 -0.99086 D52 1.18103 -0.00014 -0.00750 -0.00064 -0.00809 1.17294 D53 -0.97604 -0.00008 0.00003 0.00042 0.00043 -0.97561 D54 -3.02476 0.00057 -0.00198 0.00690 0.00491 -3.01985 D55 -0.94953 -0.00029 -0.00624 -0.00344 -0.00962 -0.95915 D56 -3.10660 -0.00023 0.00130 -0.00238 -0.00110 -3.10770 D57 1.12787 0.00043 -0.00072 0.00410 0.00338 1.13125 D58 -0.00006 0.00000 -0.00003 0.00009 0.00006 0.00000 D59 -3.13037 0.00015 -0.00059 0.00628 0.00567 -3.12470 D60 3.13054 -0.00015 0.00054 -0.00637 -0.00580 3.12473 D61 0.00023 0.00000 -0.00002 -0.00018 -0.00020 0.00003 D62 -0.00023 0.00000 0.00000 0.00012 0.00012 -0.00011 D63 2.12850 0.00008 -0.00808 0.00250 -0.00554 2.12296 D64 -2.14171 0.00049 -0.00431 0.00925 0.00496 -2.13675 D65 -2.12919 -0.00008 0.00809 -0.00217 0.00588 -2.12331 D66 -0.00045 0.00000 0.00001 0.00021 0.00022 -0.00023 D67 2.01252 0.00041 0.00378 0.00696 0.01072 2.02323 D68 2.14102 -0.00049 0.00432 -0.00892 -0.00462 2.13640 D69 -2.01343 -0.00041 -0.00376 -0.00655 -0.01028 -2.02371 D70 -0.00046 0.00000 0.00001 0.00020 0.00022 -0.00025 D71 1.89917 -0.00016 0.00193 -0.01030 -0.00833 1.89084 D72 -2.27537 0.00018 0.00207 -0.00585 -0.00366 -2.27903 D73 -0.19260 0.00002 0.00033 -0.00669 -0.00636 -0.19897 D74 -1.89851 0.00015 -0.00194 0.01000 0.00803 -1.89047 D75 0.19337 -0.00002 -0.00035 0.00636 0.00601 0.19937 D76 2.27607 -0.00018 -0.00208 0.00556 0.00337 2.27944 D77 -0.32133 -0.00025 0.00013 -0.01199 -0.01190 -0.33322 D78 1.77943 0.00102 0.00310 -0.00085 0.00230 1.78173 D79 -2.37495 -0.00137 -0.00471 -0.02210 -0.02690 -2.40186 D80 0.32100 0.00026 -0.00012 0.01213 0.01205 0.33305 D81 -1.77980 -0.00101 -0.00308 0.00101 -0.00212 -1.78192 D82 2.37456 0.00137 0.00474 0.02226 0.02709 2.40166 Item Value Threshold Converged? Maximum Force 0.005112 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059277 0.001800 NO RMS Displacement 0.008911 0.001200 NO Predicted change in Energy=-3.410546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691573 0.776682 1.435193 2 6 0 0.790663 1.295030 -0.026100 3 6 0 0.790889 -1.294939 -0.027440 4 6 0 0.691677 -0.778129 1.434394 5 1 0 1.535346 1.168598 2.011003 6 1 0 -0.218512 1.175806 1.893044 7 1 0 1.535463 -1.170523 2.009859 8 1 0 -0.218397 -1.177845 1.891733 9 6 0 2.014045 0.669919 -0.666031 10 1 0 2.819239 1.279359 -1.069594 11 6 0 2.014156 -0.668956 -0.666723 12 1 0 2.819465 -1.277842 -1.070889 13 1 0 0.816344 -2.387457 -0.052949 14 1 0 0.815924 2.387580 -0.050463 15 6 0 -0.431852 -0.775640 -0.825523 16 1 0 -0.405444 -1.183380 -1.839529 17 6 0 -0.431939 0.776368 -0.824803 18 1 0 -0.405341 1.185050 -1.838421 19 8 0 -1.689074 1.146752 -0.253532 20 8 0 -1.688831 -1.146693 -0.254273 21 6 0 -2.291672 -0.000217 0.310515 22 1 0 -2.168748 -0.000574 1.404694 23 1 0 -3.358870 -0.000221 0.062787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553667 0.000000 3 C 2.537867 2.589969 0.000000 4 C 1.554811 2.537879 1.553671 0.000000 5 H 1.094124 2.172631 3.283059 2.198636 0.000000 6 H 1.094157 2.171580 3.288119 2.203784 1.757835 7 H 2.198635 3.283109 2.172661 1.094124 2.339121 8 H 2.203780 3.288068 2.171542 1.094151 2.931831 9 C 2.485050 1.515565 2.400953 2.873549 2.764840 10 H 3.324697 2.281281 3.439084 3.876820 3.339270 11 C 2.873525 2.400952 1.515559 2.485067 3.282693 12 H 3.876783 3.439083 2.281271 3.324701 4.139093 13 H 3.498844 3.682675 1.093113 2.194919 4.174014 14 H 2.194910 1.093113 3.682675 3.498849 2.500625 15 C 2.963549 2.534027 1.549743 2.523796 3.961793 16 H 3.971032 3.295711 2.174242 3.476561 4.911727 17 C 2.523859 1.549739 2.534050 2.963603 3.473593 18 H 3.476569 2.174173 3.295597 3.970999 4.310986 19 O 2.942147 2.494556 3.487577 3.496032 3.940239 20 O 3.495710 3.487401 2.494482 2.941811 4.570269 21 C 3.281497 3.360322 3.360462 3.281558 4.347856 22 H 2.964202 3.533253 3.533531 2.964373 3.931270 23 H 4.346626 4.347895 4.347980 4.346651 5.395834 6 7 8 9 10 6 H 0.000000 7 H 2.931780 0.000000 8 H 2.353651 1.757848 0.000000 9 C 3.433525 3.282781 3.865253 0.000000 10 H 4.244511 4.139207 4.902503 1.087482 0.000000 11 C 3.865275 2.764924 3.433505 1.338875 2.146251 12 H 4.902509 3.339340 4.244494 2.146249 2.557202 13 H 4.189829 2.500648 2.513094 3.340345 4.300081 14 H 2.513099 4.174058 4.189772 2.182837 2.506003 15 C 3.353246 3.473565 2.755143 2.845609 3.853853 16 H 4.419593 4.311041 3.735952 3.265844 4.129947 17 C 2.755321 3.961864 3.353225 2.453442 3.298951 18 H 3.736150 4.911690 4.419532 2.737387 3.316309 19 O 2.602151 4.570596 3.488382 3.756410 4.583495 20 O 3.488095 3.939915 2.601632 4.144987 5.183934 21 C 2.861018 4.347913 2.861036 4.465638 5.446414 22 H 2.329330 3.931435 2.329602 4.715212 5.713173 23 H 3.820305 5.395849 3.820263 5.463376 6.410041 11 12 13 14 15 11 C 0.000000 12 H 1.087482 0.000000 13 H 2.182824 2.505981 0.000000 14 H 3.340351 4.300089 4.775038 0.000000 15 C 2.453478 3.299011 2.180096 3.487638 0.000000 16 H 2.737621 3.316590 2.476780 4.176631 1.093232 17 C 2.845581 3.853825 3.487658 2.180084 1.552008 18 H 3.265605 4.129687 4.176509 2.476764 2.207027 19 O 4.145050 5.183981 4.336818 2.802839 2.367145 20 O 3.756389 4.583535 2.802843 4.336637 1.429687 21 C 4.465687 5.446497 3.935834 3.935611 2.313179 22 H 4.715315 5.713335 4.090564 4.090114 2.931110 23 H 5.463405 6.410098 4.810894 4.810750 3.155599 16 17 18 19 20 16 H 0.000000 17 C 2.207030 0.000000 18 H 2.368429 1.093228 0.000000 19 O 3.097194 1.429659 2.039928 0.000000 20 O 2.039967 2.367161 3.097401 2.293446 0.000000 21 C 3.095225 2.313145 3.095323 1.413086 1.413085 22 H 3.877274 2.931008 3.877255 2.072719 2.072699 23 H 3.706939 3.155603 3.707126 2.050322 2.050355 21 22 23 21 C 0.000000 22 H 1.101063 0.000000 23 H 1.095573 1.793629 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695326 0.777077 1.433888 2 6 0 0.795992 1.295002 -0.027448 3 6 0 0.796145 -1.294967 -0.028043 4 6 0 0.695386 -0.777734 1.433535 5 1 0 1.538495 1.169134 2.010486 6 1 0 -0.215235 1.176359 1.890651 7 1 0 1.538545 -1.169987 2.010014 8 1 0 -0.215187 -1.177292 1.890017 9 6 0 2.020039 0.669673 -0.665892 10 1 0 2.825681 1.278974 -1.068769 11 6 0 2.020112 -0.669202 -0.666199 12 1 0 2.825835 -1.278228 -1.069329 13 1 0 0.821596 -2.387493 -0.053212 14 1 0 0.821311 2.387544 -0.052097 15 6 0 -0.425728 -0.775862 -0.827581 16 1 0 -0.398248 -1.183894 -1.841442 17 6 0 -0.425770 0.776146 -0.827308 18 1 0 -0.398078 1.184535 -1.841013 19 8 0 -1.683505 1.146730 -0.257487 20 8 0 -1.683327 -1.146715 -0.257568 21 6 0 -2.286738 -0.000060 0.306246 22 1 0 -2.164983 -0.000106 1.400556 23 1 0 -3.353670 -0.000104 0.057378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115784 1.1830134 1.0837284 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 677.1210791666 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new exo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000137 0.000704 0.000010 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) = -500.584850620 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 0.000140614 -0.000260163 -0.000114696 2 6 0.001111001 -0.000593210 -0.000410468 3 6 0.001109885 0.000596656 -0.000411877 4 6 0.000143390 0.000261701 -0.000118214 5 1 0.000316583 -0.000007361 0.000060824 6 1 -0.000334273 0.000113954 0.000192597 7 1 0.000316562 0.000006297 0.000059396 8 1 -0.000335365 -0.000114700 0.000196500 9 6 0.000026051 0.001065138 0.000233877 10 1 -0.000187142 -0.000435000 0.000045384 11 6 0.000028019 -0.001063701 0.000232235 12 1 -0.000187366 0.000434887 0.000044299 13 1 -0.000149906 -0.000603465 0.000172558 14 1 -0.000148545 0.000603331 0.000172151 15 6 -0.000814776 -0.001277013 0.000980631 16 1 -0.000132491 -0.000281014 -0.000619791 17 6 -0.000804133 0.001269696 0.000971638 18 1 -0.000135953 0.000280407 -0.000622672 19 8 0.000552230 -0.001247957 -0.000653263 20 8 0.000554785 0.001250751 -0.000665448 21 6 -0.000274242 0.000002447 -0.000578340 22 1 0.000035781 -0.000000263 0.000822000 23 1 -0.000830707 -0.000001419 0.000010679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001277013 RMS 0.000561002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834716 RMS 0.000281126 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= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5471D-01 Trust test= 1.02D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01278 0.01609 Eigenvalues --- 0.01831 0.01969 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08453 0.08766 0.08870 0.10195 0.10268 Eigenvalues --- 0.11830 0.12032 0.12237 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20776 0.23678 0.24183 Eigenvalues --- 0.25475 0.25783 0.27273 0.27763 0.27804 Eigenvalues --- 0.30066 0.32619 0.32902 0.32938 0.32943 Eigenvalues --- 0.33109 0.33155 0.33252 0.33286 0.33743 Eigenvalues --- 0.34289 0.35731 0.36092 0.36216 0.36759 Eigenvalues --- 0.38169 0.39330 0.51237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.62511816D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02990 -0.02990 Iteration 1 RMS(Cart)= 0.00479180 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00001007 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 2.93601 0.00016 0.00013 0.00071 0.00085 2.93685 R2 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R3 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R4 2.06766 0.00040 -0.00007 0.00098 0.00091 2.06857 R5 2.86400 -0.00029 -0.00018 -0.00109 -0.00127 2.86273 R6 2.06569 0.00060 -0.00003 0.00159 0.00156 2.06725 R7 2.92858 0.00082 -0.00002 0.00295 0.00293 2.93151 R8 2.93601 0.00016 0.00013 0.00072 0.00085 2.93686 R9 2.86399 -0.00029 -0.00018 -0.00109 -0.00127 2.86273 R10 2.06568 0.00060 -0.00003 0.00159 0.00156 2.06725 R11 2.92859 0.00082 -0.00002 0.00294 0.00291 2.93151 R12 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R13 2.06765 0.00040 -0.00007 0.00098 0.00092 2.06856 R14 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R15 2.53011 0.00053 0.00013 0.00127 0.00139 2.53150 R16 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R17 2.06591 0.00068 -0.00001 0.00186 0.00185 2.06776 R18 2.93287 0.00083 0.00014 0.00308 0.00322 2.93609 R19 2.70172 -0.00042 -0.00045 -0.00193 -0.00238 2.69934 R20 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06776 R21 2.70166 -0.00042 -0.00044 -0.00190 -0.00234 2.69932 R22 2.67035 -0.00015 -0.00045 -0.00136 -0.00181 2.66853 R23 2.67034 -0.00014 -0.00045 -0.00136 -0.00181 2.66854 R24 2.08071 0.00082 0.00022 0.00280 0.00301 2.08372 R25 2.07033 0.00081 0.00013 0.00255 0.00268 2.07301 A1 1.91043 0.00009 0.00003 0.00035 0.00038 1.91081 A2 1.90318 -0.00006 0.00014 -0.00097 -0.00083 1.90235 A3 1.90172 0.00003 -0.00014 0.00080 0.00066 1.90238 A4 1.93737 -0.00005 -0.00005 -0.00151 -0.00157 1.93580 A5 1.94448 -0.00007 -0.00012 0.00032 0.00019 1.94467 A6 1.86561 0.00006 0.00015 0.00103 0.00118 1.86679 A7 1.88705 -0.00025 0.00002 -0.00165 -0.00163 1.88542 A8 1.93467 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A9 1.89944 0.00021 -0.00002 0.00135 0.00132 1.90077 A10 1.96512 0.00014 0.00009 0.00199 0.00208 1.96720 A11 1.85580 0.00005 -0.00015 0.00013 -0.00002 1.85578 A12 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A13 1.88707 -0.00025 0.00002 -0.00166 -0.00164 1.88543 A14 1.93467 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A15 1.89937 0.00021 -0.00002 0.00139 0.00137 1.90074 A16 1.96511 0.00014 0.00009 0.00200 0.00210 1.96721 A17 1.85584 0.00005 -0.00015 0.00011 -0.00004 1.85580 A18 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A19 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A20 1.93737 -0.00005 -0.00005 -0.00152 -0.00157 1.93580 A21 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A22 1.90321 -0.00006 0.00014 -0.00099 -0.00085 1.90236 A23 1.90167 0.00003 -0.00014 0.00083 0.00069 1.90236 A24 1.86564 0.00006 0.00015 0.00102 0.00116 1.86680 A25 2.12142 0.00024 0.00025 0.00222 0.00248 2.12390 A26 1.99626 0.00005 0.00007 0.00037 0.00045 1.99671 A27 2.16538 -0.00029 -0.00033 -0.00258 -0.00291 2.16247 A28 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A29 2.12141 0.00024 0.00025 0.00223 0.00248 2.12389 A30 2.16537 -0.00029 -0.00032 -0.00257 -0.00290 2.16247 A31 1.91094 -0.00011 -0.00005 -0.00092 -0.00097 1.90996 A32 1.91229 -0.00015 0.00004 -0.00050 -0.00047 1.91182 A33 1.98335 0.00070 -0.00010 0.00578 0.00569 1.98904 A34 1.95347 0.00017 -0.00020 -0.00117 -0.00136 1.95210 A35 1.87030 -0.00019 0.00038 -0.00148 -0.00110 1.86920 A36 1.83309 -0.00040 -0.00008 -0.00171 -0.00179 1.83130 A37 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91181 A38 1.91086 -0.00011 -0.00005 -0.00088 -0.00093 1.90993 A39 1.98347 0.00070 -0.00010 0.00572 0.00562 1.98910 A40 1.95347 0.00017 -0.00019 -0.00116 -0.00135 1.95211 A41 1.83310 -0.00041 -0.00008 -0.00172 -0.00180 1.83130 A42 1.87028 -0.00019 0.00038 -0.00148 -0.00110 1.86919 A43 1.90096 0.00083 -0.00006 0.00365 0.00359 1.90455 A44 1.90097 0.00083 -0.00006 0.00364 0.00358 1.90455 A45 1.89344 -0.00081 0.00015 -0.00300 -0.00285 1.89059 A46 1.92764 0.00015 0.00018 0.00036 0.00054 1.92818 A47 1.90196 0.00033 0.00021 0.00258 0.00279 1.90475 A48 1.92761 0.00015 0.00018 0.00036 0.00054 1.92816 A49 1.90200 0.00033 0.00021 0.00256 0.00277 1.90477 A50 1.91076 -0.00014 -0.00091 -0.00279 -0.00369 1.90707 D1 -0.95673 -0.00004 0.00012 -0.00039 -0.00026 -0.95699 D2 -3.11850 -0.00002 -0.00001 -0.00082 -0.00084 -3.11934 D3 1.05210 0.00000 -0.00005 -0.00041 -0.00046 1.05164 D4 1.16574 -0.00009 0.00016 -0.00263 -0.00247 1.16327 D5 -0.99604 -0.00006 0.00003 -0.00307 -0.00304 -0.99908 D6 -3.10863 -0.00005 -0.00001 -0.00265 -0.00266 -3.11129 D7 -3.08703 -0.00004 0.00034 -0.00150 -0.00116 -3.08818 D8 1.03439 -0.00001 0.00020 -0.00194 -0.00173 1.03265 D9 -1.07820 0.00000 0.00017 -0.00152 -0.00135 -1.07955 D10 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D11 2.10180 -0.00005 0.00016 -0.00199 -0.00183 2.09997 D12 -2.10435 -0.00005 0.00023 -0.00151 -0.00128 -2.10563 D13 -2.10170 0.00005 -0.00016 0.00191 0.00174 -2.09995 D14 0.00007 0.00000 0.00000 -0.00005 -0.00006 0.00001 D15 2.07710 0.00000 0.00006 0.00043 0.00049 2.07759 D16 2.10449 0.00005 -0.00023 0.00141 0.00117 2.10567 D17 -2.07692 0.00000 -0.00007 -0.00056 -0.00063 -2.07755 D18 0.00011 0.00000 0.00000 -0.00007 -0.00008 0.00003 D19 -2.11669 0.00006 0.00007 -0.00066 -0.00059 -2.11728 D20 1.00852 0.00004 -0.00010 0.00052 0.00042 1.00894 D21 0.02664 -0.00008 0.00016 -0.00235 -0.00219 0.02444 D22 -3.13134 -0.00010 -0.00002 -0.00116 -0.00118 -3.13252 D23 2.12921 -0.00009 0.00016 -0.00148 -0.00132 2.12789 D24 -1.02877 -0.00011 -0.00001 -0.00029 -0.00031 -1.02908 D25 -1.05320 0.00015 0.00005 0.00092 0.00096 -1.05224 D26 3.08150 0.00011 0.00030 0.00326 0.00355 3.08506 D27 0.99111 -0.00002 -0.00009 0.00199 0.00190 0.99301 D28 0.97578 -0.00001 -0.00002 -0.00027 -0.00029 0.97549 D29 -1.17270 -0.00005 0.00023 0.00206 0.00230 -1.17041 D30 3.02008 -0.00018 -0.00015 0.00080 0.00064 3.02073 D31 3.10785 0.00013 0.00003 0.00203 0.00206 3.10991 D32 0.95936 0.00009 0.00028 0.00437 0.00465 0.96401 D33 -1.13104 -0.00004 -0.00011 0.00311 0.00300 -1.12804 D34 0.95667 0.00004 -0.00012 0.00042 0.00030 0.95698 D35 -1.16580 0.00009 -0.00016 0.00268 0.00252 -1.16328 D36 3.08693 0.00004 -0.00034 0.00156 0.00123 3.08816 D37 3.11845 0.00002 0.00002 0.00086 0.00088 3.11933 D38 0.99598 0.00006 -0.00002 0.00312 0.00310 0.99908 D39 -1.03447 0.00001 -0.00020 0.00200 0.00180 -1.03267 D40 -1.05217 0.00000 0.00006 0.00045 0.00051 -1.05166 D41 3.10854 0.00005 0.00002 0.00272 0.00273 3.11127 D42 1.07809 -0.00001 -0.00016 0.00159 0.00143 1.07952 D43 -1.00851 -0.00003 0.00010 -0.00051 -0.00041 -1.00892 D44 2.11666 -0.00006 -0.00007 0.00070 0.00063 2.11729 D45 3.13133 0.00011 0.00002 0.00118 0.00120 3.13253 D46 -0.02668 0.00008 -0.00015 0.00239 0.00224 -0.02444 D47 1.02872 0.00012 0.00001 0.00034 0.00035 1.02907 D48 -2.12929 0.00009 -0.00016 0.00154 0.00139 -2.12790 D49 -3.08126 -0.00011 -0.00031 -0.00340 -0.00371 -3.08496 D50 1.05338 -0.00015 -0.00005 -0.00101 -0.00107 1.05231 D51 -0.99086 0.00002 0.00008 -0.00213 -0.00205 -0.99291 D52 1.17294 0.00005 -0.00024 -0.00220 -0.00244 1.17050 D53 -0.97561 0.00001 0.00001 0.00018 0.00020 -0.97542 D54 -3.01985 0.00018 0.00015 -0.00093 -0.00079 -3.02063 D55 -0.95915 -0.00010 -0.00029 -0.00450 -0.00479 -0.96394 D56 -3.10770 -0.00013 -0.00003 -0.00212 -0.00215 -3.10985 D57 1.13125 0.00004 0.00010 -0.00323 -0.00313 1.12812 D58 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D59 -3.12470 0.00002 0.00017 -0.00130 -0.00113 -3.12583 D60 3.12473 -0.00002 -0.00017 0.00127 0.00109 3.12582 D61 0.00003 0.00000 -0.00001 -0.00003 -0.00004 0.00000 D62 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D63 2.12296 -0.00013 -0.00017 -0.00216 -0.00233 2.12064 D64 -2.13675 -0.00051 0.00015 -0.00548 -0.00533 -2.14209 D65 -2.12331 0.00013 0.00018 0.00235 0.00252 -2.12079 D66 -0.00023 0.00000 0.00001 0.00013 0.00013 -0.00010 D67 2.02323 -0.00038 0.00032 -0.00319 -0.00287 2.02036 D68 2.13640 0.00051 -0.00014 0.00567 0.00553 2.14192 D69 -2.02371 0.00038 -0.00031 0.00345 0.00314 -2.02058 D70 -0.00025 0.00000 0.00001 0.00013 0.00014 -0.00011 D71 1.89084 -0.00006 -0.00025 0.00242 0.00217 1.89300 D72 -2.27903 0.00010 -0.00011 0.00384 0.00373 -2.27530 D73 -0.19897 0.00000 -0.00019 0.00092 0.00074 -0.19823 D74 -1.89047 0.00006 0.00024 -0.00260 -0.00236 -1.89284 D75 0.19937 0.00000 0.00018 -0.00114 -0.00096 0.19842 D76 2.27944 -0.00011 0.00010 -0.00404 -0.00394 2.27549 D77 -0.33322 0.00015 -0.00036 0.00237 0.00201 -0.33121 D78 1.78173 -0.00009 0.00007 0.00113 0.00120 1.78293 D79 -2.40186 0.00004 -0.00080 -0.00045 -0.00125 -2.40311 D80 0.33305 -0.00015 0.00036 -0.00228 -0.00192 0.33113 D81 -1.78192 0.00009 -0.00006 -0.00104 -0.00110 -1.78302 D82 2.40166 -0.00004 0.00081 0.00055 0.00136 2.40302 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.027451 0.001800 NO RMS Displacement 0.004789 0.001200 NO Predicted change in Energy=-3.098459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696758 0.776687 1.437322 2 6 0 0.791688 1.295735 -0.024476 3 6 0 0.791866 -1.295631 -0.025793 4 6 0 0.696858 -0.778077 1.436534 5 1 0 1.543936 1.167117 2.009722 6 1 0 -0.211792 1.176188 1.899027 7 1 0 1.544081 -1.168972 2.008551 8 1 0 -0.211652 -1.178162 1.897806 9 6 0 2.013411 0.670265 -0.665627 10 1 0 2.818856 1.276808 -1.071774 11 6 0 2.013499 -0.669346 -0.666314 12 1 0 2.819020 -1.275369 -1.073084 13 1 0 0.816251 -2.389044 -0.049429 14 1 0 0.815928 2.389176 -0.047004 15 6 0 -0.433283 -0.776480 -0.823276 16 1 0 -0.405597 -1.183180 -1.838720 17 6 0 -0.433369 0.777232 -0.822526 18 1 0 -0.405627 1.184925 -1.837568 19 8 0 -1.692346 1.144797 -0.256617 20 8 0 -1.692163 -1.144741 -0.257578 21 6 0 -2.299506 -0.000255 0.304022 22 1 0 -2.183275 -0.000722 1.400536 23 1 0 -3.367442 -0.000220 0.053222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554116 0.000000 3 C 2.538553 2.591367 0.000000 4 C 1.554765 2.538552 1.554120 0.000000 5 H 1.094436 2.172644 3.282386 2.197696 0.000000 6 H 1.094639 2.172816 3.289704 2.204246 1.759238 7 H 2.197692 3.282389 2.172653 1.094435 2.336090 8 H 2.204244 3.289685 2.172804 1.094637 2.931715 9 C 2.483404 1.514891 2.401314 2.872297 2.761297 10 H 3.324001 2.281797 3.438053 3.875183 3.336626 11 C 2.872300 2.401317 1.514889 2.483413 3.279369 12 H 3.875187 3.438057 2.281794 3.324012 4.134643 13 H 3.499509 3.684946 1.093941 2.194893 4.173238 14 H 2.194890 1.093941 3.684946 3.499508 2.500709 15 C 2.966416 2.536280 1.551286 2.526651 3.963943 16 H 3.973501 3.296967 2.175607 3.479484 4.912747 17 C 2.526677 1.551288 2.536286 2.966438 3.476115 18 H 3.479485 2.175579 3.296919 3.973487 4.313091 19 O 2.951737 2.499420 3.490025 3.503213 3.950989 20 O 3.503072 3.489954 2.499378 2.951589 4.577955 21 C 3.296302 3.367935 3.367990 3.296330 4.363968 22 H 2.983338 3.544272 3.544385 2.983411 3.953108 23 H 4.363145 4.357052 4.357083 4.363158 5.414075 6 7 8 9 10 6 H 0.000000 7 H 2.931700 0.000000 8 H 2.354351 1.759246 0.000000 9 C 3.432919 3.279374 3.865072 0.000000 10 H 4.245069 4.134646 4.901965 1.087010 0.000000 11 C 3.865087 2.761319 3.432915 1.339612 2.144881 12 H 4.901979 3.336655 4.245069 2.144883 2.552178 13 H 4.190971 2.500718 2.512875 3.342494 4.300476 14 H 2.512883 4.173240 4.190955 2.184334 2.509828 15 C 3.357515 3.476099 2.759485 2.846795 3.854109 16 H 4.424356 4.313112 3.741559 3.265426 4.127571 17 C 2.759549 3.963964 3.357518 2.454138 3.299798 18 H 3.741629 4.912721 4.424345 2.736799 3.315445 19 O 2.615306 4.578097 3.497160 3.758338 4.586159 20 O 3.497020 3.950848 2.615093 4.146327 5.184217 21 C 2.878647 4.363998 2.878671 4.471138 5.451728 22 H 2.349544 3.953185 2.349668 4.725614 5.724134 23 H 3.840450 5.414088 3.840449 5.469906 6.416128 11 12 13 14 15 11 C 0.000000 12 H 1.087010 0.000000 13 H 2.184333 2.509826 0.000000 14 H 3.342496 4.300478 4.778221 0.000000 15 C 2.454151 3.299814 2.181866 3.490631 0.000000 16 H 2.736894 3.315547 2.479634 4.179006 1.094211 17 C 2.846780 3.854087 3.490635 2.181866 1.553713 18 H 3.265323 4.127449 4.178957 2.479624 2.208317 19 O 4.146355 5.184231 4.338665 2.807820 2.365935 20 O 3.758324 4.586163 2.807803 4.338597 1.428429 21 C 4.471158 5.451757 3.941977 3.941894 2.314328 22 H 4.725658 5.724201 4.099224 4.099048 2.934214 23 H 5.469917 6.416142 4.818745 4.818697 3.159132 16 17 18 19 20 16 H 0.000000 17 C 2.208311 0.000000 18 H 2.368105 1.094209 0.000000 19 O 3.094875 1.428419 2.038789 0.000000 20 O 2.038809 2.365947 3.094977 2.289538 0.000000 21 C 3.094761 2.314317 3.094808 1.412127 1.412128 22 H 3.879578 2.934175 3.879575 2.073494 2.073478 23 H 3.708283 3.159137 3.708369 2.052562 2.052580 21 22 23 21 C 0.000000 22 H 1.102657 0.000000 23 H 1.096990 1.793741 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705883 0.777252 1.433717 2 6 0 0.797487 1.295691 -0.028509 3 6 0 0.797546 -1.295676 -0.028754 4 6 0 0.705912 -0.777513 1.433573 5 1 0 1.554388 1.167880 2.004014 6 1 0 -0.201589 1.176985 1.897337 7 1 0 1.554425 -1.168210 2.003808 8 1 0 -0.201557 -1.177366 1.897090 9 6 0 2.017710 0.669900 -0.672198 10 1 0 2.822249 1.276238 -1.080440 11 6 0 2.017737 -0.669712 -0.672331 12 1 0 2.822297 -1.275940 -1.080695 13 1 0 0.821828 -2.389100 -0.051993 14 1 0 0.821724 2.389121 -0.051545 15 6 0 -0.429404 -0.776799 -0.823643 16 1 0 -0.404062 -1.183920 -1.838980 17 6 0 -0.429418 0.776913 -0.823535 18 1 0 -0.403984 1.184185 -1.838807 19 8 0 -1.687079 1.144770 -0.254896 20 8 0 -1.687000 -1.144768 -0.254910 21 6 0 -2.293004 -0.000023 0.307606 22 1 0 -2.174261 -0.000041 1.403851 23 1 0 -3.361512 -0.000043 0.059253 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116254 1.1797067 1.0812209 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 676.7341324710 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new exo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000059 -0.001505 0.000010 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) = -500.584876174 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 -0.000080667 -0.000173695 -0.000139771 2 6 0.000164219 -0.000127988 -0.000054354 3 6 0.000164181 0.000129672 -0.000054422 4 6 -0.000078911 0.000174209 -0.000141744 5 1 0.000028013 0.000071096 0.000015704 6 1 -0.000134351 0.000009142 0.000077902 7 1 0.000027875 -0.000072000 0.000015579 8 1 -0.000134540 -0.000009545 0.000079412 9 6 -0.000078953 -0.000005063 0.000005706 10 1 -0.000060798 -0.000054063 0.000021954 11 6 -0.000079597 0.000005606 0.000006440 12 1 -0.000060184 0.000054177 0.000022172 13 1 -0.000027855 -0.000069117 0.000038101 14 1 -0.000027818 0.000068931 0.000038009 15 6 -0.000175314 -0.000357822 0.000057633 16 1 0.000000293 -0.000109246 -0.000043036 17 6 -0.000171594 0.000355399 0.000055319 18 1 -0.000001037 0.000107791 -0.000044184 19 8 0.000256532 0.000256183 -0.000143717 20 8 0.000257024 -0.000253841 -0.000150472 21 6 -0.000050643 -0.000000129 0.000593883 22 1 0.000146624 0.000000862 0.000007858 23 1 0.000117500 -0.000000560 -0.000263974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593883 RMS 0.000143534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328695 RMS 0.000089125 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= -2.56D-05 DEPred=-3.10D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6115D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01281 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04521 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05727 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08124 Eigenvalues --- 0.08173 0.08871 0.09504 0.10261 0.10294 Eigenvalues --- 0.11818 0.11996 0.12223 0.14573 0.15987 Eigenvalues --- 0.16330 0.19028 0.21029 0.23985 0.24196 Eigenvalues --- 0.25494 0.25785 0.27740 0.27806 0.28321 Eigenvalues --- 0.30262 0.32549 0.32902 0.32941 0.32947 Eigenvalues --- 0.33051 0.33147 0.33155 0.33286 0.33478 Eigenvalues --- 0.33882 0.35264 0.36084 0.36216 0.36236 Eigenvalues --- 0.38296 0.39333 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81731434D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84476 0.16846 -0.01323 Iteration 1 RMS(Cart)= 0.00206422 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000205 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 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R2 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R3 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R4 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R5 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93125 R8 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R9 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.93151 -0.00021 -0.00046 0.00020 -0.00026 2.93124 R12 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R15 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R16 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R17 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R18 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93783 R19 2.69934 -0.00031 0.00017 -0.00079 -0.00062 2.69872 R20 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R21 2.69932 -0.00031 0.00017 -0.00077 -0.00061 2.69871 R22 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R23 2.66854 0.00023 0.00008 0.00035 0.00043 2.66896 R24 2.08372 0.00002 -0.00037 0.00054 0.00017 2.08389 R25 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07300 A1 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A2 1.90235 -0.00004 0.00019 -0.00050 -0.00031 1.90204 A3 1.90238 0.00002 -0.00016 0.00037 0.00020 1.90258 A4 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A5 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A6 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A7 1.88542 0.00005 0.00026 0.00041 0.00067 1.88609 A8 1.93323 0.00000 0.00023 -0.00060 -0.00038 1.93285 A9 1.90077 -0.00011 -0.00022 -0.00089 -0.00111 1.89966 A10 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A11 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.88543 0.00005 0.00026 0.00040 0.00066 1.88609 A14 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A15 1.90074 -0.00011 -0.00022 -0.00087 -0.00109 1.89965 A16 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A17 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A18 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A21 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A22 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A23 1.90236 0.00002 -0.00017 0.00038 0.00021 1.90258 A24 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A25 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A26 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A27 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A28 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A29 2.12389 0.00000 -0.00027 0.00040 0.00013 2.12402 A30 2.16247 -0.00002 0.00031 -0.00055 -0.00025 2.16223 A31 1.90996 0.00006 0.00013 0.00024 0.00037 1.91034 A32 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A33 1.98904 -0.00018 -0.00093 -0.00028 -0.00121 1.98783 A34 1.95210 0.00000 0.00012 0.00084 0.00096 1.95306 A35 1.86920 0.00004 0.00034 -0.00003 0.00031 1.86952 A36 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A37 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A38 1.90993 0.00006 0.00012 0.00027 0.00039 1.91032 A39 1.98910 -0.00018 -0.00092 -0.00032 -0.00123 1.98786 A40 1.95211 0.00000 0.00012 0.00083 0.00096 1.95307 A41 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A42 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86951 A43 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A44 1.90455 -0.00019 -0.00058 0.00033 -0.00026 1.90430 A45 1.89059 0.00017 0.00051 -0.00056 -0.00006 1.89053 A46 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A47 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A48 1.92816 -0.00003 0.00000 0.00036 0.00036 1.92851 A49 1.90477 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A50 1.90707 0.00022 0.00017 0.00148 0.00166 1.90872 D1 -0.95699 0.00008 0.00009 0.00056 0.00065 -0.95634 D2 -3.11934 0.00000 0.00012 -0.00027 -0.00014 -3.11948 D3 1.05164 0.00008 0.00005 0.00089 0.00094 1.05257 D4 1.16327 0.00006 0.00046 0.00053 0.00098 1.16425 D5 -0.99908 -0.00001 0.00049 -0.00030 0.00019 -0.99889 D6 -3.11129 0.00006 0.00041 0.00085 0.00126 -3.11003 D7 -3.08818 0.00005 0.00033 0.00055 0.00088 -3.08730 D8 1.03265 -0.00002 0.00036 -0.00027 0.00009 1.03274 D9 -1.07955 0.00006 0.00028 0.00088 0.00117 -1.07839 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.09997 -0.00003 0.00035 -0.00046 -0.00010 2.09987 D12 -2.10563 -0.00004 0.00030 -0.00041 -0.00012 -2.10575 D13 -2.09995 0.00003 -0.00034 0.00043 0.00008 -2.09987 D14 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D15 2.07759 -0.00001 -0.00005 0.00002 -0.00002 2.07757 D16 2.10567 0.00004 -0.00028 0.00037 0.00009 2.10576 D17 -2.07755 0.00001 0.00007 -0.00007 -0.00001 -2.07756 D18 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00001 D19 -2.11728 -0.00006 0.00012 -0.00109 -0.00096 -2.11824 D20 1.00894 -0.00009 -0.00011 -0.00058 -0.00069 1.00825 D21 0.02444 -0.00001 0.00041 -0.00107 -0.00066 0.02378 D22 -3.13252 -0.00003 0.00017 -0.00057 -0.00039 -3.13291 D23 2.12789 0.00003 0.00028 -0.00050 -0.00023 2.12766 D24 -1.02908 0.00000 0.00004 0.00000 0.00004 -1.02903 D25 -1.05224 -0.00005 -0.00013 -0.00060 -0.00073 -1.05296 D26 3.08506 -0.00008 -0.00042 -0.00158 -0.00200 3.08305 D27 0.99301 -0.00006 -0.00033 -0.00154 -0.00187 0.99113 D28 0.97549 -0.00003 0.00004 -0.00031 -0.00027 0.97522 D29 -1.17041 -0.00006 -0.00025 -0.00129 -0.00154 -1.17195 D30 3.02073 -0.00005 -0.00017 -0.00125 -0.00141 3.01931 D31 3.10991 0.00003 -0.00031 0.00081 0.00050 3.11041 D32 0.96401 0.00000 -0.00060 -0.00017 -0.00077 0.96324 D33 -1.12804 0.00001 -0.00051 -0.00013 -0.00064 -1.12868 D34 0.95698 -0.00008 -0.00010 -0.00054 -0.00064 0.95634 D35 -1.16328 -0.00006 -0.00046 -0.00051 -0.00097 -1.16425 D36 3.08816 -0.00005 -0.00034 -0.00053 -0.00087 3.08729 D37 3.11933 0.00000 -0.00013 0.00028 0.00015 3.11948 D38 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D39 -1.03267 0.00002 -0.00037 0.00029 -0.00008 -1.03275 D40 -1.05166 -0.00008 -0.00005 -0.00087 -0.00092 -1.05258 D41 3.11127 -0.00006 -0.00042 -0.00083 -0.00125 3.11002 D42 1.07952 -0.00006 -0.00029 -0.00085 -0.00115 1.07837 D43 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00824 D44 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D45 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D46 -0.02444 0.00001 -0.00041 0.00108 0.00066 -0.02378 D47 1.02907 0.00000 -0.00005 0.00001 -0.00004 1.02903 D48 -2.12790 -0.00003 -0.00028 0.00052 0.00023 -2.12767 D49 -3.08496 0.00008 0.00044 0.00153 0.00197 -3.08300 D50 1.05231 0.00005 0.00014 0.00056 0.00070 1.05301 D51 -0.99291 0.00006 0.00035 0.00148 0.00183 -0.99107 D52 1.17050 0.00006 0.00027 0.00124 0.00151 1.17201 D53 -0.97542 0.00003 -0.00003 0.00027 0.00024 -0.97517 D54 -3.02063 0.00005 0.00019 0.00119 0.00138 -3.01926 D55 -0.96394 0.00000 0.00062 0.00012 0.00074 -0.96320 D56 -3.10985 -0.00003 0.00032 -0.00085 -0.00053 -3.11038 D57 1.12812 -0.00001 0.00053 0.00008 0.00061 1.12872 D58 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D59 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D60 3.12582 -0.00003 -0.00025 0.00053 0.00029 3.12611 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00003 D63 2.12064 0.00006 0.00029 0.00068 0.00097 2.12160 D64 -2.14209 0.00017 0.00089 0.00083 0.00172 -2.14036 D65 -2.12079 -0.00006 -0.00031 -0.00059 -0.00090 -2.12169 D66 -0.00010 0.00000 -0.00002 0.00006 0.00004 -0.00006 D67 2.02036 0.00011 0.00059 0.00021 0.00080 2.02116 D68 2.14192 -0.00017 -0.00092 -0.00074 -0.00166 2.14027 D69 -2.02058 -0.00011 -0.00062 -0.00009 -0.00071 -2.02128 D70 -0.00011 0.00000 -0.00002 0.00007 0.00005 -0.00006 D71 1.89300 -0.00010 -0.00045 -0.00205 -0.00250 1.89050 D72 -2.27530 -0.00010 -0.00063 -0.00194 -0.00257 -2.27787 D73 -0.19823 -0.00003 -0.00020 -0.00119 -0.00139 -0.19962 D74 -1.89284 0.00010 0.00047 0.00196 0.00243 -1.89041 D75 0.19842 0.00003 0.00023 0.00109 0.00131 0.19973 D76 2.27549 0.00010 0.00066 0.00183 0.00249 2.27798 D77 -0.33121 -0.00008 -0.00047 -0.00183 -0.00230 -0.33351 D78 1.78293 -0.00003 -0.00016 -0.00153 -0.00168 1.78124 D79 -2.40311 0.00011 -0.00016 -0.00001 -0.00017 -2.40329 D80 0.33113 0.00008 0.00046 0.00188 0.00233 0.33347 D81 -1.78302 0.00003 0.00014 0.00158 0.00172 -1.78130 D82 2.40302 -0.00011 0.00015 0.00006 0.00021 2.40323 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012614 0.001800 NO RMS Displacement 0.002065 0.001200 NO Predicted change in Energy=-3.868140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694402 0.776617 1.436268 2 6 0 0.791851 1.295768 -0.025271 3 6 0 0.792015 -1.295659 -0.026579 4 6 0 0.694501 -0.777993 1.435485 5 1 0 1.540589 1.167471 2.010014 6 1 0 -0.215210 1.175863 1.896648 7 1 0 1.540737 -1.169316 2.008838 8 1 0 -0.215064 -1.177817 1.895453 9 6 0 2.013780 0.670215 -0.665429 10 1 0 2.819436 1.276461 -1.071256 11 6 0 2.013864 -0.669306 -0.666108 12 1 0 2.819594 -1.275041 -1.072550 13 1 0 0.816260 -2.389219 -0.049670 14 1 0 0.815959 2.389354 -0.047263 15 6 0 -0.432912 -0.776936 -0.824413 16 1 0 -0.405881 -1.184664 -1.839632 17 6 0 -0.432998 0.777696 -0.823652 18 1 0 -0.405955 1.186426 -1.838467 19 8 0 -1.690930 1.144959 -0.256034 20 8 0 -1.690770 -1.144899 -0.257073 21 6 0 -2.296147 -0.000267 0.306914 22 1 0 -2.176600 -0.000766 1.403163 23 1 0 -3.364416 -0.000218 0.057568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554063 0.000000 3 C 2.538459 2.591427 0.000000 4 C 1.554610 2.538458 1.554065 0.000000 5 H 1.094524 2.172430 3.282542 2.197903 0.000000 6 H 1.094870 2.173090 3.289638 2.204041 1.759475 7 H 2.197902 3.282540 2.172434 1.094524 2.336787 8 H 2.204040 3.289632 2.173085 1.094869 2.931863 9 C 2.483789 1.514671 2.401146 2.872568 2.762094 10 H 3.324649 2.281569 3.437672 3.875549 3.337897 11 C 2.872570 2.401147 1.514671 2.483792 3.280147 12 H 3.875552 3.437673 2.281569 3.324653 4.135688 13 H 3.499339 3.685148 1.094072 2.194666 4.173367 14 H 2.194666 1.094072 3.685149 3.499340 2.500095 15 C 2.965644 2.536686 1.551148 2.525510 3.963509 16 H 3.973508 3.298335 2.175876 3.478882 4.913355 17 C 2.525524 1.551150 2.536687 2.965657 3.475145 18 H 3.478882 2.175862 3.298305 3.973501 4.312795 19 O 2.947774 2.498038 3.489166 3.499894 3.946922 20 O 3.499810 3.489125 2.498015 2.947693 4.574759 21 C 3.289738 3.365380 3.365413 3.289758 4.357144 22 H 2.974571 3.540215 3.540280 2.974617 3.943417 23 H 4.356408 4.354423 4.354442 4.356420 5.406905 6 7 8 9 10 6 H 0.000000 7 H 2.931859 0.000000 8 H 2.353680 1.759479 0.000000 9 C 3.433411 3.280144 3.865370 0.000000 10 H 4.245898 4.135683 4.902350 1.086881 0.000000 11 C 3.865376 2.762099 3.433408 1.339522 2.144552 12 H 4.902356 3.337903 4.245897 2.144552 2.551503 13 H 4.190691 2.500097 2.512892 3.342656 4.300414 14 H 2.512898 4.173366 4.190687 2.184569 2.510182 15 C 3.356335 3.475135 2.757867 2.847073 3.854236 16 H 4.423599 4.312804 3.739962 3.267123 4.129190 17 C 2.757897 3.963519 3.356345 2.454244 3.299758 18 H 3.739997 4.913337 4.423600 2.738177 3.316605 19 O 2.610123 4.574842 3.493188 3.757374 4.585333 20 O 3.493097 3.946845 2.610011 4.145490 5.183419 21 C 2.870685 4.357167 2.870712 4.468833 5.449640 22 H 2.339879 3.943469 2.339961 4.721077 5.719652 23 H 3.831825 5.406919 3.831837 5.467833 6.414373 11 12 13 14 15 11 C 0.000000 12 H 1.086881 0.000000 13 H 2.184570 2.510183 0.000000 14 H 3.342656 4.300413 4.778573 0.000000 15 C 2.454253 3.299769 2.181769 3.491279 0.000000 16 H 2.738232 3.316666 2.479626 4.180800 1.094369 17 C 2.847063 3.854223 3.491281 2.181769 1.554632 18 H 3.267062 4.129118 4.180770 2.479622 2.209937 19 O 4.145505 5.183427 4.338087 2.806527 2.366293 20 O 3.757367 4.585338 2.806519 4.338047 1.428103 21 C 4.468845 5.449658 3.939711 3.939662 2.314036 22 H 4.721102 5.719692 4.095441 4.095340 2.933424 23 H 5.467840 6.414384 4.816314 4.816283 3.158306 16 17 18 19 20 16 H 0.000000 17 C 2.209934 0.000000 18 H 2.371090 1.094369 0.000000 19 O 3.096172 1.428098 2.038866 0.000000 20 O 2.038876 2.366299 3.096229 2.289858 0.000000 21 C 3.095734 2.314029 3.095759 1.412353 1.412355 22 H 3.879791 2.933402 3.879790 2.074004 2.073995 23 H 3.708802 3.158308 3.708849 2.051909 2.051922 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096983 1.794863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701518 0.777229 1.433565 2 6 0 0.797422 1.295718 -0.028311 3 6 0 0.797457 -1.295709 -0.028453 4 6 0 0.701539 -0.777380 1.433482 5 1 0 1.548339 1.168300 2.006226 6 1 0 -0.207580 1.176728 1.894741 7 1 0 1.548371 -1.168487 2.006101 8 1 0 -0.207552 -1.176952 1.894605 9 6 0 2.018633 0.669816 -0.669499 10 1 0 2.823882 1.275839 -1.076465 11 6 0 2.018649 -0.669706 -0.669575 12 1 0 2.823913 -1.275663 -1.076610 13 1 0 0.821624 -2.389280 -0.051078 14 1 0 0.821561 2.389293 -0.050821 15 6 0 -0.428301 -0.777284 -0.825205 16 1 0 -0.402379 -1.185471 -1.840269 17 6 0 -0.428309 0.777348 -0.825143 18 1 0 -0.402336 1.185620 -1.840171 19 8 0 -1.685612 1.144929 -0.256340 20 8 0 -1.685567 -1.144929 -0.256349 21 6 0 -2.290281 -0.000013 0.307773 22 1 0 -2.169556 -0.000024 1.403892 23 1 0 -3.358817 -0.000023 0.059574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115062 1.1809887 1.0821765 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 676.8653670979 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new exo product 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000585 0.000003 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) = -500.584879984 A.U. after 7 cycles NFock= 7 Conv=0.81D-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 0.000002510 -0.000059227 0.000022554 2 6 0.000071169 -0.000032419 -0.000026784 3 6 0.000071428 0.000033191 -0.000026087 4 6 0.000003110 0.000059306 0.000021325 5 1 -0.000010297 0.000010544 0.000020168 6 1 0.000043422 0.000008662 -0.000010282 7 1 -0.000010348 -0.000010875 0.000020296 8 1 0.000043390 -0.000008774 -0.000009654 9 6 -0.000069186 0.000046298 0.000038336 10 1 -0.000000672 0.000008844 -0.000004575 11 6 -0.000069530 -0.000046171 0.000038284 12 1 -0.000000511 -0.000008826 -0.000004503 13 1 -0.000000160 0.000013266 0.000003621 14 1 -0.000000246 -0.000013375 0.000003742 15 6 -0.000053334 -0.000088103 -0.000018831 16 1 -0.000019165 0.000013488 0.000027779 17 6 -0.000051455 0.000087253 -0.000020460 18 1 -0.000019825 -0.000014259 0.000027389 19 8 0.000072149 0.000089818 -0.000082047 20 8 0.000071862 -0.000088250 -0.000085496 21 6 -0.000227625 -0.000000437 0.000207446 22 1 0.000059644 0.000000588 -0.000115979 23 1 0.000093668 -0.000000543 -0.000026242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227625 RMS 0.000057786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109616 RMS 0.000024741 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= -3.81D-06 DEPred=-3.87D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2786D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05827 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07763 0.07816 0.08173 Eigenvalues --- 0.08773 0.08873 0.09285 0.10261 0.10341 Eigenvalues --- 0.11814 0.11993 0.12223 0.14564 0.15988 Eigenvalues --- 0.16320 0.19028 0.20647 0.23365 0.24193 Eigenvalues --- 0.25471 0.25785 0.27738 0.27806 0.28779 Eigenvalues --- 0.29796 0.32398 0.32902 0.32935 0.32943 Eigenvalues --- 0.33153 0.33155 0.33286 0.33353 0.33850 Eigenvalues --- 0.34707 0.35321 0.36080 0.36216 0.36706 Eigenvalues --- 0.37064 0.39329 0.51075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00027415D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01390 -0.01398 -0.00790 0.00797 Iteration 1 RMS(Cart)= 0.00021695 RMS(Int)= 0.00000013 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 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R2 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R3 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R4 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R5 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R8 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93685 R9 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.93124 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R15 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R16 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R19 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R20 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R21 2.69871 -0.00005 0.00011 -0.00027 -0.00016 2.69855 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R24 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 A1 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A2 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A3 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A4 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A5 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A6 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A8 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A9 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A10 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A11 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A14 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93275 A15 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A16 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A17 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A18 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A19 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A20 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A21 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A22 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A23 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A24 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A25 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A26 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A27 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A28 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A29 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A30 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A31 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A32 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A33 1.98783 0.00001 0.00001 0.00012 0.00012 1.98796 A34 1.95306 0.00000 0.00007 -0.00006 0.00000 1.95307 A35 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86934 A36 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A37 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A38 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A39 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A40 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A43 1.90430 -0.00002 0.00001 -0.00013 -0.00012 1.90417 A44 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90417 A45 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A47 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90344 A48 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92829 A49 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A50 1.90872 0.00006 0.00026 0.00047 0.00074 1.90946 D1 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D2 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D3 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D4 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D5 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D6 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D7 -3.08730 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D8 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D9 -1.07839 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09987 0.00001 -0.00004 0.00021 0.00016 2.10003 D12 -2.10575 0.00000 -0.00006 0.00006 0.00000 -2.10574 D13 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10004 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 -0.00002 -0.00015 -0.00016 2.07741 D16 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D17 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D20 1.00825 0.00001 0.00002 0.00001 0.00003 1.00827 D21 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D22 -3.13291 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D23 2.12766 -0.00002 -0.00005 -0.00027 -0.00032 2.12734 D24 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D25 -1.05296 0.00001 -0.00002 0.00007 0.00005 -1.05292 D26 3.08305 0.00001 -0.00011 0.00015 0.00004 3.08309 D27 0.99113 0.00002 0.00000 0.00010 0.00010 0.99123 D28 0.97522 0.00000 0.00000 0.00010 0.00010 0.97532 D29 -1.17195 0.00001 -0.00008 0.00018 0.00009 -1.17186 D30 3.01931 0.00002 0.00002 0.00013 0.00015 3.01947 D31 3.11041 0.00000 0.00000 0.00004 0.00004 3.11045 D32 0.96324 0.00000 -0.00009 0.00012 0.00003 0.96327 D33 -1.12868 0.00001 0.00002 0.00007 0.00009 -1.12859 D34 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D35 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D36 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D37 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D38 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D39 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03269 D40 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05258 D41 3.11002 -0.00001 -0.00002 -0.00013 -0.00015 3.10987 D42 1.07837 0.00001 0.00003 0.00008 0.00011 1.07848 D43 -1.00824 -0.00001 -0.00002 -0.00002 -0.00004 -1.00827 D44 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D45 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D46 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D47 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D48 -2.12767 0.00002 0.00004 0.00028 0.00032 -2.12735 D49 -3.08300 -0.00001 0.00011 -0.00018 -0.00007 -3.08307 D50 1.05301 -0.00001 0.00002 -0.00010 -0.00007 1.05294 D51 -0.99107 -0.00002 0.00000 -0.00013 -0.00013 -0.99120 D52 1.17201 -0.00001 0.00009 -0.00021 -0.00012 1.17188 D53 -0.97517 0.00000 0.00000 -0.00013 -0.00013 -0.97530 D54 -3.01926 -0.00002 -0.00002 -0.00016 -0.00018 -3.01944 D55 -0.96320 0.00000 0.00009 -0.00014 -0.00006 -0.96325 D56 -3.11038 0.00000 0.00000 -0.00006 -0.00006 -3.11044 D57 1.12872 -0.00001 -0.00002 -0.00010 -0.00012 1.12861 D58 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D59 -3.12611 0.00000 -0.00005 -0.00007 -0.00012 -3.12624 D60 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D63 2.12160 0.00000 0.00006 0.00004 0.00009 2.12170 D64 -2.14036 -0.00001 -0.00002 -0.00007 -0.00008 -2.14044 D65 -2.12169 0.00000 -0.00006 0.00001 -0.00005 -2.12174 D66 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D67 2.02116 -0.00001 -0.00007 -0.00007 -0.00015 2.02102 D68 2.14027 0.00001 0.00001 0.00012 0.00013 2.14040 D69 -2.02128 0.00001 0.00007 0.00013 0.00021 -2.02108 D70 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D71 1.89050 -0.00001 0.00003 -0.00035 -0.00032 1.89018 D72 -2.27787 0.00000 -0.00001 -0.00022 -0.00022 -2.27810 D73 -0.19962 0.00000 0.00003 -0.00031 -0.00028 -0.19990 D74 -1.89041 0.00001 -0.00003 0.00030 0.00027 -1.89013 D75 0.19973 0.00000 -0.00003 0.00026 0.00023 0.19996 D76 2.27798 0.00000 0.00001 0.00016 0.00017 2.27815 D77 -0.33351 0.00001 0.00006 -0.00048 -0.00041 -0.33393 D78 1.78124 -0.00004 -0.00004 -0.00080 -0.00084 1.78040 D79 -2.40329 0.00002 0.00021 -0.00037 -0.00016 -2.40345 D80 0.33347 0.00000 -0.00006 0.00050 0.00044 0.33390 D81 -1.78130 0.00004 0.00004 0.00083 0.00087 -1.78043 D82 2.40323 -0.00002 -0.00021 0.00040 0.00019 2.40342 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001321 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.340702D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5546 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0945 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5147 -DE/DX = -0.0001 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5511 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5147 -DE/DX = -0.0001 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5511 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0945 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0949 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3395 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0944 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5546 -DE/DX = 0.0001 ! ! R19 R(15,20) 1.4281 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4281 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.4864 -DE/DX = 0.0 ! ! A2 A(2,1,5) 108.9787 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.01 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9354 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.4024 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9573 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.065 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7443 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.8426 -DE/DX = 0.0 ! ! A10 A(9,2,14) 112.7394 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.353 -DE/DX = 0.0 ! ! A12 A(14,2,17) 109.9316 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.0651 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7441 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.8417 -DE/DX = 0.0 ! ! A16 A(11,3,13) 112.7395 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.3537 -DE/DX = 0.0 ! ! A18 A(13,3,15) 109.9317 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4863 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9353 -DE/DX = 0.0 ! ! A21 A(1,4,8) 111.4024 -DE/DX = 0.0 ! ! A22 A(3,4,7) 108.9788 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.0096 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9579 -DE/DX = 0.0 ! ! A25 A(2,9,10) 121.6976 -DE/DX = 0.0 ! ! A26 A(2,9,11) 114.4098 -DE/DX = 0.0 ! ! A27 A(10,9,11) 123.8865 -DE/DX = 0.0 ! ! A28 A(3,11,9) 114.4098 -DE/DX = 0.0 ! ! A29 A(3,11,12) 121.6976 -DE/DX = 0.0 ! ! A30 A(9,11,12) 123.8865 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.4542 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5242 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.8944 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9023 -DE/DX = 0.0 ! ! A35 A(16,15,20) 107.1153 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.9168 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5239 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.453 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.8962 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9025 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.9166 -DE/DX = 0.0 ! ! A42 A(18,17,19) 107.1149 -DE/DX = 0.0 ! ! A43 A(17,19,21) 109.1081 -DE/DX = 0.0 ! ! A44 A(15,20,21) 109.1082 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3196 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4966 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0664 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4957 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0673 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3619 -DE/DX = 0.0001 ! ! D1 D(4,1,2,9) -54.7941 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -178.733 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 60.3081 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 66.7065 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -57.2324 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -178.1914 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -176.8892 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 59.1719 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -61.7871 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.3136 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.6504 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.3136 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.036 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.651 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0354 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0006 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.3665 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 57.7682 -DE/DX = 0.0 ! ! D21 D(14,2,9,10) 1.3626 -DE/DX = 0.0 ! ! D22 D(14,2,9,11) -179.5027 -DE/DX = 0.0 ! ! D23 D(17,2,9,10) 121.9061 -DE/DX = 0.0 ! ! D24 D(17,2,9,11) -58.9593 -DE/DX = 0.0 ! ! D25 D(1,2,17,15) -60.3304 -DE/DX = 0.0 ! ! D26 D(1,2,17,18) 176.6458 -DE/DX = 0.0 ! ! D27 D(1,2,17,19) 56.7877 -DE/DX = 0.0 ! ! D28 D(9,2,17,15) 55.8758 -DE/DX = 0.0 ! ! D29 D(9,2,17,18) -67.1479 -DE/DX = 0.0 ! ! D30 D(9,2,17,19) 172.9939 -DE/DX = 0.0 ! ! D31 D(14,2,17,15) 178.2133 -DE/DX = 0.0 ! ! D32 D(14,2,17,18) 55.1896 -DE/DX = 0.0 ! ! D33 D(14,2,17,19) -64.6686 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 54.7941 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -66.7064 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) 176.8889 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 178.733 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 57.2326 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -59.1721 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -60.3085 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 178.191 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 61.7863 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -57.7678 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 121.3667 -DE/DX = 0.0 ! ! D45 D(13,3,11,9) 179.5032 -DE/DX = 0.0 ! ! D46 D(13,3,11,12) -1.3624 -DE/DX = 0.0 ! ! D47 D(15,3,11,9) 58.9591 -DE/DX = 0.0 ! ! D48 D(15,3,11,12) -121.9065 -DE/DX = 0.0 ! ! D49 D(4,3,15,16) -176.6427 -DE/DX = 0.0 ! ! D50 D(4,3,15,17) 60.3329 -DE/DX = 0.0 ! ! D51 D(4,3,15,20) -56.7844 -DE/DX = 0.0 ! ! D52 D(11,3,15,16) 67.151 -DE/DX = 0.0 ! ! D53 D(11,3,15,17) -55.8733 -DE/DX = 0.0 ! ! D54 D(11,3,15,20) -172.9907 -DE/DX = 0.0 ! ! D55 D(13,3,15,16) -55.1872 -DE/DX = 0.0 ! ! D56 D(13,3,15,17) -178.2115 -DE/DX = 0.0 ! ! D57 D(13,3,15,20) 64.6712 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0003 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -179.1131 -DE/DX = 0.0 ! ! D60 D(10,9,11,3) 179.1128 -DE/DX = 0.0 ! ! D61 D(10,9,11,12) 0.0 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0017 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) 121.559 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) -122.6337 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) -121.5639 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0032 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) 115.8041 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) 122.6283 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) -115.811 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.0037 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) 108.3178 -DE/DX = 0.0 ! ! D72 D(16,15,20,21) -130.5125 -DE/DX = 0.0 ! ! D73 D(17,15,20,21) -11.4375 -DE/DX = 0.0 ! ! D74 D(2,17,19,21) -108.3124 -DE/DX = 0.0 ! ! D75 D(15,17,19,21) 11.4436 -DE/DX = 0.0 ! ! D76 D(18,17,19,21) 130.5186 -DE/DX = 0.0 ! ! D77 D(17,19,21,20) -19.1088 -DE/DX = 0.0 ! ! D78 D(17,19,21,22) 102.0577 -DE/DX = 0.0 ! ! D79 D(17,19,21,23) -137.6982 -DE/DX = 0.0 ! ! D80 D(15,20,21,19) 19.1062 -DE/DX = 0.0 ! ! D81 D(15,20,21,22) -102.0609 -DE/DX = 0.0 ! ! D82 D(15,20,21,23) 137.6951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694402 0.776617 1.436268 2 6 0 0.791851 1.295768 -0.025271 3 6 0 0.792015 -1.295659 -0.026579 4 6 0 0.694501 -0.777993 1.435485 5 1 0 1.540589 1.167471 2.010014 6 1 0 -0.215210 1.175863 1.896648 7 1 0 1.540737 -1.169316 2.008838 8 1 0 -0.215064 -1.177817 1.895453 9 6 0 2.013780 0.670215 -0.665429 10 1 0 2.819436 1.276461 -1.071256 11 6 0 2.013864 -0.669306 -0.666108 12 1 0 2.819594 -1.275041 -1.072550 13 1 0 0.816260 -2.389219 -0.049670 14 1 0 0.815959 2.389354 -0.047263 15 6 0 -0.432912 -0.776936 -0.824413 16 1 0 -0.405881 -1.184664 -1.839632 17 6 0 -0.432998 0.777696 -0.823652 18 1 0 -0.405955 1.186426 -1.838467 19 8 0 -1.690930 1.144959 -0.256034 20 8 0 -1.690770 -1.144899 -0.257073 21 6 0 -2.296147 -0.000267 0.306914 22 1 0 -2.176600 -0.000766 1.403163 23 1 0 -3.364416 -0.000218 0.057568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554063 0.000000 3 C 2.538459 2.591427 0.000000 4 C 1.554610 2.538458 1.554065 0.000000 5 H 1.094524 2.172430 3.282542 2.197903 0.000000 6 H 1.094870 2.173090 3.289638 2.204041 1.759475 7 H 2.197902 3.282540 2.172434 1.094524 2.336787 8 H 2.204040 3.289632 2.173085 1.094869 2.931863 9 C 2.483789 1.514671 2.401146 2.872568 2.762094 10 H 3.324649 2.281569 3.437672 3.875549 3.337897 11 C 2.872570 2.401147 1.514671 2.483792 3.280147 12 H 3.875552 3.437673 2.281569 3.324653 4.135688 13 H 3.499339 3.685148 1.094072 2.194666 4.173367 14 H 2.194666 1.094072 3.685149 3.499340 2.500095 15 C 2.965644 2.536686 1.551148 2.525510 3.963509 16 H 3.973508 3.298335 2.175876 3.478882 4.913355 17 C 2.525524 1.551150 2.536687 2.965657 3.475145 18 H 3.478882 2.175862 3.298305 3.973501 4.312795 19 O 2.947774 2.498038 3.489166 3.499894 3.946922 20 O 3.499810 3.489125 2.498015 2.947693 4.574759 21 C 3.289738 3.365380 3.365413 3.289758 4.357144 22 H 2.974571 3.540215 3.540280 2.974617 3.943417 23 H 4.356408 4.354423 4.354442 4.356420 5.406905 6 7 8 9 10 6 H 0.000000 7 H 2.931859 0.000000 8 H 2.353680 1.759479 0.000000 9 C 3.433411 3.280144 3.865370 0.000000 10 H 4.245898 4.135683 4.902350 1.086881 0.000000 11 C 3.865376 2.762099 3.433408 1.339522 2.144552 12 H 4.902356 3.337903 4.245897 2.144552 2.551503 13 H 4.190691 2.500097 2.512892 3.342656 4.300414 14 H 2.512898 4.173366 4.190687 2.184569 2.510182 15 C 3.356335 3.475135 2.757867 2.847073 3.854236 16 H 4.423599 4.312804 3.739962 3.267123 4.129190 17 C 2.757897 3.963519 3.356345 2.454244 3.299758 18 H 3.739997 4.913337 4.423600 2.738177 3.316605 19 O 2.610123 4.574842 3.493188 3.757374 4.585333 20 O 3.493097 3.946845 2.610011 4.145490 5.183419 21 C 2.870685 4.357167 2.870712 4.468833 5.449640 22 H 2.339879 3.943469 2.339961 4.721077 5.719652 23 H 3.831825 5.406919 3.831837 5.467833 6.414373 11 12 13 14 15 11 C 0.000000 12 H 1.086881 0.000000 13 H 2.184570 2.510183 0.000000 14 H 3.342656 4.300413 4.778573 0.000000 15 C 2.454253 3.299769 2.181769 3.491279 0.000000 16 H 2.738232 3.316666 2.479626 4.180800 1.094369 17 C 2.847063 3.854223 3.491281 2.181769 1.554632 18 H 3.267062 4.129118 4.180770 2.479622 2.209937 19 O 4.145505 5.183427 4.338087 2.806527 2.366293 20 O 3.757367 4.585338 2.806519 4.338047 1.428103 21 C 4.468845 5.449658 3.939711 3.939662 2.314036 22 H 4.721102 5.719692 4.095441 4.095340 2.933424 23 H 5.467840 6.414384 4.816314 4.816283 3.158306 16 17 18 19 20 16 H 0.000000 17 C 2.209934 0.000000 18 H 2.371090 1.094369 0.000000 19 O 3.096172 1.428098 2.038866 0.000000 20 O 2.038876 2.366299 3.096229 2.289858 0.000000 21 C 3.095734 2.314029 3.095759 1.412353 1.412355 22 H 3.879791 2.933402 3.879790 2.074004 2.073995 23 H 3.708802 3.158308 3.708849 2.051909 2.051922 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096983 1.794863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701518 0.777229 1.433565 2 6 0 0.797422 1.295718 -0.028311 3 6 0 0.797457 -1.295709 -0.028453 4 6 0 0.701539 -0.777380 1.433482 5 1 0 1.548339 1.168300 2.006226 6 1 0 -0.207580 1.176728 1.894741 7 1 0 1.548371 -1.168487 2.006101 8 1 0 -0.207552 -1.176952 1.894605 9 6 0 2.018633 0.669816 -0.669499 10 1 0 2.823882 1.275839 -1.076465 11 6 0 2.018649 -0.669706 -0.669575 12 1 0 2.823913 -1.275663 -1.076610 13 1 0 0.821624 -2.389280 -0.051078 14 1 0 0.821561 2.389293 -0.050821 15 6 0 -0.428301 -0.777284 -0.825205 16 1 0 -0.402379 -1.185471 -1.840269 17 6 0 -0.428309 0.777348 -0.825143 18 1 0 -0.402336 1.185620 -1.840171 19 8 0 -1.685612 1.144929 -0.256340 20 8 0 -1.685567 -1.144929 -0.256349 21 6 0 -2.290281 -0.000013 0.307773 22 1 0 -2.169556 -0.000024 1.403892 23 1 0 -3.358817 -0.000023 0.059574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115062 1.1809887 1.0821765 ********************************************************************** 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 -- -0.23774 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 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 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 0.62250 0.63524 0.64067 0.66716 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 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11225 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 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 -0.00001 -0.00005 -0.00010 0.00017 2 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 3 2PX -0.00005 0.00000 0.00010 0.00012 -0.00015 4 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 5 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 6 3S -0.00006 0.00039 0.00102 0.00002 -0.00081 7 3PX 0.00017 -0.00010 -0.00031 -0.00055 0.00164 8 3PY 0.00009 0.00001 0.00011 -0.00016 0.00106 9 3PZ 0.00021 -0.00009 -0.00051 -0.00019 0.00037 10 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 11 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 12 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 13 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 14 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 15 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00049 0.00004 -0.00126 0.00329 -0.00682 22 3PX 0.00019 0.00023 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00001 0.00080 -0.00067 0.00225 24 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 27 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-0.00002 -0.00006 -0.00012 -0.00020 -0.00046 48 2PX 0.00004 -0.00002 0.00010 0.00012 0.00015 49 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 50 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 51 3S 0.00018 0.00035 0.00102 0.00002 0.00081 52 3PX -0.00019 -0.00005 -0.00031 -0.00055 -0.00164 53 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 54 3PZ -0.00023 -0.00001 -0.00051 -0.00019 -0.00037 55 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 56 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 57 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 58 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 59 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 60 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 61 5 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 62 2S -0.00013 0.00001 0.00017 0.00048 -0.00100 63 6 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00019 64 2S -0.00012 -0.00015 -0.00016 -0.00039 0.00046 65 7 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 66 2S 0.00013 -0.00003 0.00017 0.00048 0.00100 67 8 H 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-0.00290 0.00442 -0.00002 0.00898 -0.00033 179 3PZ -0.00343 0.00311 0.00606 0.00953 -0.00015 180 4XX -0.00173 -0.00106 0.00065 0.00131 0.00004 181 4YY 0.00645 0.00194 -0.00101 0.00253 -0.00013 182 4ZZ -0.00155 0.00097 -0.00001 -0.00137 -0.00003 183 4XY 0.00072 0.00053 0.00098 0.00093 0.00000 184 4XZ 0.00008 -0.00002 0.00059 0.00017 0.00000 185 4YZ 0.00094 0.00087 0.00099 0.00100 -0.00004 186 22 H 1S -0.00178 0.00055 -0.00058 -0.00661 -0.00001 187 2S -0.00424 0.00398 -0.00298 -0.03300 -0.00028 188 23 H 1S -0.00192 -0.00463 -0.00032 0.00062 0.00012 189 2S -0.00377 -0.01775 -0.00269 0.00320 0.00088 166 167 168 169 170 166 4YY 0.00280 167 4ZZ -0.00002 0.00072 168 4XY 0.00000 0.00000 0.00151 169 4XZ 0.00000 0.00000 0.00000 0.00049 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 171 21 C 1S -0.00017 0.00000 -0.00006 -0.00001 -0.00008 172 2S 0.00288 0.00001 0.00072 0.00011 0.00085 173 2PX 0.00194 0.00007 0.00004 0.00001 0.00058 174 2PY 0.00176 -0.00004 0.00023 0.00011 0.00084 175 2PZ 0.00165 -0.00004 0.00035 0.00003 0.00006 176 3S 0.00292 0.00057 0.00025 0.00002 0.00029 177 3PX 0.00090 0.00016 0.00015 0.00006 0.00011 178 3PY 0.00012 0.00040 0.00004 -0.00001 0.00005 179 3PZ 0.00080 -0.00019 0.00009 0.00002 0.00027 180 4XX 0.00000 -0.00004 0.00000 0.00000 0.00001 181 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 182 4ZZ 0.00001 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00013 -0.00003 0.00000 0.00000 0.00012 184 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00017 0.00000 0.00005 0.00000 0.00001 186 22 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 187 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 188 23 H 1S 0.00000 -0.00001 0.00004 0.00000 0.00000 189 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42250 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42352 176 3S -0.02740 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08935 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04067 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.07770 180 4XX -0.00140 0.00018 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00718 0.00000 0.00000 0.00000 182 4ZZ -0.00137 -0.00089 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00182 0.03177 0.00206 0.00000 0.09703 187 2S -0.00088 0.01389 0.00195 0.00000 0.06196 188 23 H 1S -0.00189 0.03360 0.09474 0.00000 0.00679 189 2S -0.00129 0.01887 0.05547 0.00000 0.00530 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06343 178 3PY 0.00000 0.00000 0.02918 179 3PZ 0.00000 0.00000 0.00000 0.05832 180 4XX 0.00120 0.00000 0.00000 0.00000 0.00328 181 4YY -0.00773 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00172 0.00000 0.00000 0.00000 -0.00054 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04255 0.00078 0.00000 0.04067 -0.00134 187 2S 0.02634 0.00095 0.00000 0.02673 -0.00571 188 23 H 1S 0.03844 0.04905 0.00000 0.00085 0.00859 189 2S 0.02311 0.04169 0.00000 0.00051 0.00866 181 182 183 184 185 181 4YY 0.00365 182 4ZZ -0.00054 0.00373 183 4XY 0.00000 0.00000 0.00265 184 4XZ 0.00000 0.00000 0.00000 0.00101 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00290 186 22 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 187 2S -0.00374 0.01139 0.00000 0.00000 0.00000 188 23 H 1S -0.00138 -0.00150 0.00000 0.00099 0.00000 189 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 186 187 188 189 186 22 H 1S 0.22505 187 2S 0.12849 0.21975 188 23 H 1S -0.00074 -0.01328 0.22416 189 2S -0.01175 -0.04771 0.11539 0.16294 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68035 3 2PX 0.72682 4 2PY 0.68418 5 2PZ 0.68604 6 3S 0.59557 7 3PX 0.33935 8 3PY 0.27163 9 3PZ 0.27918 10 4XX 0.00595 11 4YY -0.00232 12 4ZZ -0.00199 13 4XY 0.00707 14 4XZ 0.00964 15 4YZ 0.00715 16 2 C 1S 1.99295 17 2S 0.68124 18 2PX 0.68961 19 2PY 0.72281 20 2PZ 0.68573 21 3S 0.59377 22 3PX 0.22731 23 3PY 0.29307 24 3PZ 0.23822 25 4XX -0.00487 26 4YY 0.01098 27 4ZZ -0.00444 28 4XY 0.00600 29 4XZ 0.01053 30 4YZ 0.00589 31 3 C 1S 1.99295 32 2S 0.68124 33 2PX 0.68961 34 2PY 0.72281 35 2PZ 0.68573 36 3S 0.59377 37 3PX 0.22731 38 3PY 0.29307 39 3PZ 0.23823 40 4XX -0.00487 41 4YY 0.01098 42 4ZZ -0.00444 43 4XY 0.00600 44 4XZ 0.01053 45 4YZ 0.00589 46 4 C 1S 1.99223 47 2S 0.68035 48 2PX 0.72683 49 2PY 0.68418 50 2PZ 0.68603 51 3S 0.59557 52 3PX 0.33935 53 3PY 0.27163 54 3PZ 0.27918 55 4XX 0.00595 56 4YY -0.00232 57 4ZZ -0.00199 58 4XY 0.00707 59 4XZ 0.00963 60 4YZ 0.00714 61 5 H 1S 0.53167 62 2S 0.32674 63 6 H 1S 0.53027 64 2S 0.31902 65 7 H 1S 0.53167 66 2S 0.32674 67 8 H 1S 0.53027 68 2S 0.31902 69 9 C 1S 1.99207 70 2S 0.70481 71 2PX 0.68837 72 2PY 0.76738 73 2PZ 0.60141 74 3S 0.52880 75 3PX 0.24978 76 3PY 0.19742 77 3PZ 0.37926 78 4XX 0.00056 79 4YY 0.00282 80 4ZZ -0.01856 81 4XY 0.01249 82 4XZ 0.00419 83 4YZ 0.00741 84 10 H 1S 0.53036 85 2S 0.33891 86 11 C 1S 1.99207 87 2S 0.70481 88 2PX 0.68837 89 2PY 0.76738 90 2PZ 0.60141 91 3S 0.52879 92 3PX 0.24978 93 3PY 0.19742 94 3PZ 0.37926 95 4XX 0.00056 96 4YY 0.00282 97 4ZZ -0.01856 98 4XY 0.01249 99 4XZ 0.00419 100 4YZ 0.00741 101 12 H 1S 0.53036 102 2S 0.33891 103 13 H 1S 0.53498 104 2S 0.33522 105 14 H 1S 0.53498 106 2S 0.33522 107 15 C 1S 1.99264 108 2S 0.69815 109 2PX 0.60439 110 2PY 0.70705 111 2PZ 0.71233 112 3S 0.48228 113 3PX 0.13475 114 3PY 0.23681 115 3PZ 0.25907 116 4XX 0.00560 117 4YY -0.00070 118 4ZZ 0.00763 119 4XY 0.01050 120 4XZ 0.01486 121 4YZ 0.00796 122 16 H 1S 0.53953 123 2S 0.31925 124 17 C 1S 1.99264 125 2S 0.69815 126 2PX 0.60438 127 2PY 0.70706 128 2PZ 0.71233 129 3S 0.48228 130 3PX 0.13474 131 3PY 0.23681 132 3PZ 0.25907 133 4XX 0.00560 134 4YY -0.00070 135 4ZZ 0.00762 136 4XY 0.01050 137 4XZ 0.01486 138 4YZ 0.00797 139 18 H 1S 0.53953 140 2S 0.31925 141 19 O 1S 1.99233 142 2S 0.89296 143 2PX 0.89246 144 2PY 0.95956 145 2PZ 1.06569 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95956 160 2PZ 1.06568 161 3S 1.01998 162 3PX 0.48929 163 3PY 0.56353 164 3PZ 0.62281 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72341 174 2PY 0.54088 175 2PZ 0.72452 176 3S 0.44539 177 3PX 0.23825 178 3PY 0.10383 179 3PZ 0.23919 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02047 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086299 0.345633 -0.039856 0.357692 0.368588 0.362107 2 C 0.345633 5.070554 0.009581 -0.039855 -0.030500 -0.033509 3 C -0.039856 0.009581 5.070544 0.345633 0.001613 0.001503 4 C 0.357692 -0.039855 0.345633 5.086300 -0.030335 -0.032809 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591210 -0.035696 6 H 0.362107 -0.033509 0.001503 -0.032809 -0.035696 0.587267 7 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 0.004162 8 H -0.032808 0.001503 -0.033509 0.362106 0.004162 -0.009996 9 C -0.025714 0.345813 -0.051475 -0.033367 -0.004798 0.005133 10 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 -0.000181 11 C -0.033367 -0.051474 0.345819 -0.025714 0.002125 0.000880 12 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 0.000019 13 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.000134 14 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.001201 15 C -0.024581 -0.048203 0.347115 -0.025786 0.000201 0.002526 16 H 0.000110 0.003266 -0.063392 0.006120 0.000008 -0.000040 17 C -0.025785 0.347114 -0.048201 -0.024581 0.004510 -0.009894 18 H 0.006121 -0.063394 0.003266 0.000110 -0.000159 0.000255 19 O -0.001633 -0.045174 -0.001098 0.000883 0.000158 0.009461 20 O 0.000883 -0.001099 -0.045177 -0.001634 -0.000019 -0.000390 21 C 0.000601 0.001075 0.001076 0.000601 0.000015 -0.000480 22 H -0.001134 0.002675 0.002675 -0.001133 0.000022 0.000190 23 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 7 8 9 10 11 12 1 C -0.030335 -0.032808 -0.025714 0.003483 -0.033367 -0.000176 2 C 0.001613 0.001503 0.345813 -0.041981 -0.051474 0.005506 3 C -0.030500 -0.033509 -0.051475 0.005506 0.345819 -0.041981 4 C 0.368588 0.362106 -0.033367 -0.000176 -0.025714 0.003483 5 H -0.010652 0.004162 -0.004798 0.000493 0.002125 -0.000003 6 H 0.004162 -0.009996 0.005133 -0.000181 0.000880 0.000019 7 H 0.591211 -0.035695 0.002125 -0.000003 -0.004798 0.000493 8 H -0.035695 0.587260 0.000880 0.000019 0.005132 -0.000181 9 C 0.002125 0.000880 4.978402 0.366283 0.654522 -0.047069 10 H -0.000003 0.000019 0.366283 0.592959 -0.047069 -0.006582 11 C -0.004798 0.005132 0.654522 -0.047069 4.978392 0.366283 12 H 0.000493 -0.000181 -0.047069 -0.006582 0.366283 0.592960 13 H -0.002393 -0.001200 0.006776 -0.000131 -0.035311 -0.005881 14 H -0.000145 -0.000134 -0.035311 -0.005881 0.006776 -0.000131 15 C 0.004510 -0.009895 -0.017402 0.000008 -0.033692 0.002220 16 H -0.000159 0.000255 0.001584 0.000010 0.002430 0.000333 17 C 0.000201 0.002526 -0.033692 0.002220 -0.017402 0.000008 18 H 0.000008 -0.000040 0.002431 0.000333 0.001584 0.000010 19 O -0.000019 -0.000389 0.002474 -0.000051 0.000846 0.000003 20 O 0.000158 0.009464 0.000846 0.000003 0.002474 -0.000051 21 C 0.000015 -0.000480 -0.000127 0.000001 -0.000127 0.000001 22 H 0.000022 0.000190 -0.000110 0.000000 -0.000110 0.000000 23 H -0.000002 0.000119 0.000015 0.000000 0.000015 0.000000 13 14 15 16 17 18 1 C 0.005162 -0.040577 -0.024581 0.000110 -0.025785 0.006121 2 C -0.000011 0.370090 -0.048203 0.003266 0.347114 -0.063394 3 C 0.370090 -0.000011 0.347115 -0.063392 -0.048201 0.003266 4 C -0.040577 0.005162 -0.025786 0.006120 -0.024581 0.000110 5 H -0.000145 -0.002393 0.000201 0.000008 0.004510 -0.000159 6 H -0.000134 -0.001201 0.002526 -0.000040 -0.009894 0.000255 7 H -0.002393 -0.000145 0.004510 -0.000159 0.000201 0.000008 8 H -0.001200 -0.000134 -0.009895 0.000255 0.002526 -0.000040 9 C 0.006776 -0.035311 -0.017402 0.001584 -0.033692 0.002431 10 H -0.000131 -0.005881 0.000008 0.000010 0.002220 0.000333 11 C -0.035311 0.006776 -0.033692 0.002430 -0.017402 0.001584 12 H -0.005881 -0.000131 0.002220 0.000333 0.000008 0.000010 13 H 0.610101 0.000000 -0.036973 -0.004994 0.005516 -0.000168 14 H 0.000000 0.610101 0.005517 -0.000168 -0.036974 -0.004994 15 C -0.036973 0.005517 4.895969 0.375349 0.330848 -0.036496 16 H -0.004994 -0.000168 0.375349 0.615008 -0.036497 -0.006017 17 C 0.005516 -0.036974 0.330848 -0.036497 4.895960 0.375350 18 H -0.000168 -0.004994 -0.036496 -0.006017 0.375350 0.615007 19 O -0.000074 0.000839 -0.032039 0.002697 0.227051 -0.042461 20 O 0.000839 -0.000074 0.227048 -0.042461 -0.032038 0.002697 21 C -0.000360 -0.000360 -0.057772 0.005694 -0.057771 0.005694 22 H 0.000073 0.000073 0.002013 -0.000608 0.002011 -0.000608 23 H -0.000002 -0.000002 0.002830 0.000248 0.002831 0.000248 19 20 21 22 23 1 C -0.001633 0.000883 0.000601 -0.001134 0.000148 2 C -0.045174 -0.001099 0.001075 0.002675 -0.000426 3 C -0.001098 -0.045177 0.001076 0.002675 -0.000426 4 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 5 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 6 H 0.009461 -0.000390 -0.000480 0.000190 0.000119 7 H -0.000019 0.000158 0.000015 0.000022 -0.000002 8 H -0.000389 0.009464 -0.000480 0.000190 0.000119 9 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 10 H -0.000051 0.000003 0.000001 0.000000 0.000000 11 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 12 H 0.000003 -0.000051 0.000001 0.000000 0.000000 13 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 14 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 15 C -0.032039 0.227048 -0.057772 0.002013 0.002830 16 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 17 C 0.227051 -0.032038 -0.057771 0.002011 0.002831 18 H -0.042461 0.002697 0.005694 -0.000608 0.000248 19 O 8.257468 -0.048509 0.264210 -0.053405 -0.033600 20 O -0.048509 8.257478 0.264207 -0.053408 -0.033599 21 C 0.264210 0.264207 4.641965 0.352788 0.373223 22 H -0.053405 -0.053408 0.352788 0.701784 -0.073480 23 H -0.033600 -0.033599 0.373223 -0.073480 0.617882 Mulliken charges: 1 1 C -0.280861 2 C -0.148796 3 C -0.148796 4 C -0.280859 5 H 0.141596 6 H 0.150710 7 H 0.141595 8 H 0.150713 9 C -0.118216 10 H 0.130735 11 C -0.118213 12 H 0.130735 13 H 0.129801 14 H 0.129801 15 C 0.126685 16 H 0.141226 17 C 0.126688 18 H 0.141226 19 O -0.507636 20 O -0.507639 21 C 0.206312 22 H 0.119480 23 H 0.143712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011445 2 C -0.018996 3 C -0.018995 4 C 0.011450 9 C 0.012519 11 C 0.012522 15 C 0.267911 17 C 0.267915 19 O -0.507636 20 O -0.507639 21 C 0.469504 Electronic spatial extent (au): = 1323.8339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0001 XZ= -2.2500 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4210 YY= -1.7994 ZZ= 1.3784 XY= 0.0001 XZ= -2.2500 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0225 YYY= 0.0005 ZZZ= -2.8514 XYY= 8.7965 XXY= -0.0004 XXZ= 1.5953 XZZ= -5.9705 YZZ= -0.0002 YYZ= -2.2180 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6932 YYYY= -446.1380 ZZZZ= -383.2136 XXXY= 0.0016 XXXZ= -18.3474 YYYX= 0.0005 YYYZ= 0.0001 ZZZX= 7.7476 ZZZY= 0.0006 XXYY= -234.1621 XXZZ= -209.6007 YYZZ= -135.8001 XXYZ= 0.0002 YYXZ= -4.0966 ZZXY= -0.0005 N-N= 6.768653670979D+02 E-N=-2.518922941801D+03 KE= 4.960157424245D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151826 29.025934 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 -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082179 2.272903 13 O -0.991856 2.736008 14 O -0.862673 1.369832 15 O -0.752367 1.586277 16 O -0.749562 1.504885 17 O -0.741182 1.507969 18 O -0.641570 1.710403 19 O -0.618471 1.581056 20 O -0.592237 1.505140 21 O -0.587799 1.480915 22 O -0.527941 1.019406 23 O -0.509548 1.090733 24 O -0.497701 1.537375 25 O -0.485262 1.473042 26 O -0.448348 1.147954 27 O -0.437962 1.530533 28 O -0.433313 1.390908 29 O -0.405296 1.380795 30 O -0.405045 1.341065 31 O -0.394954 1.177193 32 O -0.386049 1.201116 33 O -0.376009 1.489380 34 O -0.351925 1.595999 35 O -0.335971 2.232253 36 O -0.323676 1.652772 37 O -0.307108 1.458559 38 O -0.299960 1.564033 39 O -0.262197 2.081987 40 O -0.261262 1.597145 41 O -0.237735 1.751456 42 V 0.012001 1.420131 43 V 0.081308 0.928639 44 V 0.101525 1.057249 45 V 0.109084 0.991359 46 V 0.130886 1.874980 47 V 0.135916 1.155917 48 V 0.140622 1.546429 49 V 0.144994 1.066038 50 V 0.154700 1.194916 51 V 0.171914 1.351371 52 V 0.173280 1.563200 53 V 0.176101 1.276554 54 V 0.202035 1.723165 55 V 0.205303 1.205818 56 V 0.210666 1.601291 57 V 0.220244 1.666741 58 V 0.223654 1.690858 59 V 0.227627 1.186320 60 V 0.239905 1.564318 61 V 0.246747 1.897524 62 V 0.255220 1.660895 63 V 0.280589 1.671459 64 V 0.317094 2.495828 65 V 0.345306 1.893879 66 V 0.398420 2.188085 67 V 0.422389 2.115014 68 V 0.487673 1.683405 69 V 0.500291 1.875011 70 V 0.516242 1.797105 71 V 0.538631 1.935802 72 V 0.552039 2.649885 73 V 0.555047 2.022784 74 V 0.564201 2.301569 75 V 0.595793 2.315348 76 V 0.595977 2.435889 77 V 0.611269 2.342547 78 V 0.622505 2.207552 79 V 0.635243 2.521463 80 V 0.640668 2.283232 81 V 0.667164 2.358626 82 V 0.675206 2.460642 83 V 0.678649 2.701702 84 V 0.710876 2.371466 85 V 0.711421 2.257606 86 V 0.768239 2.206880 87 V 0.784684 2.153911 88 V 0.807885 2.693040 89 V 0.810953 2.249221 90 V 0.825024 2.395174 91 V 0.831578 2.609371 92 V 0.845348 2.784457 93 V 0.848273 2.792954 94 V 0.852547 2.492522 95 V 0.864612 2.688593 96 V 0.867536 2.607173 97 V 0.880278 2.586384 98 V 0.899001 2.533279 99 V 0.916036 2.689565 100 V 0.920731 2.403184 101 V 0.933713 2.518270 102 V 0.940893 2.862093 103 V 0.948589 2.797675 104 V 0.963654 2.540148 105 V 1.026827 2.599949 106 V 1.032054 2.802264 107 V 1.087934 2.312707 108 V 1.106548 2.872561 109 V 1.112245 3.112506 110 V 1.160051 2.386132 111 V 1.174789 2.557236 112 V 1.198246 2.562492 113 V 1.213517 2.288453 114 V 1.256049 2.482535 115 V 1.304688 2.609026 116 V 1.330205 2.550721 117 V 1.373061 2.938912 118 V 1.392207 2.868370 119 V 1.485229 2.626408 120 V 1.488909 2.678651 121 V 1.532442 2.725632 122 V 1.583314 2.743485 123 V 1.608997 2.758669 124 V 1.626633 2.900386 125 V 1.638738 2.834854 126 V 1.671435 2.897501 127 V 1.699201 2.985528 128 V 1.712285 3.009308 129 V 1.743289 2.988674 130 V 1.766138 3.038790 131 V 1.771458 3.106116 132 V 1.781174 3.047472 133 V 1.835459 3.347851 134 V 1.837234 3.057169 135 V 1.871272 3.326227 136 V 1.905989 3.274547 137 V 1.925466 3.387337 138 V 1.932741 3.290481 139 V 1.997073 3.524929 140 V 2.011354 3.877216 141 V 2.014800 3.693324 142 V 2.021786 3.390629 143 V 2.051473 3.637614 144 V 2.056799 3.502503 145 V 2.072633 3.515840 146 V 2.096437 3.527797 147 V 2.124976 3.542165 148 V 2.129598 3.629530 149 V 2.187381 3.452639 150 V 2.210560 3.741690 151 V 2.216160 3.874031 152 V 2.244086 3.805908 153 V 2.263054 3.674999 154 V 2.310616 3.759565 155 V 2.366546 3.767895 156 V 2.373210 3.814509 157 V 2.391232 3.785365 158 V 2.412330 3.733799 159 V 2.441141 4.009338 160 V 2.463027 3.895655 161 V 2.468385 3.929045 162 V 2.488338 3.944726 163 V 2.544568 3.988168 164 V 2.572864 4.036116 165 V 2.623857 4.313203 166 V 2.669987 4.162914 167 V 2.676456 4.200245 168 V 2.695470 4.183637 169 V 2.706656 4.236205 170 V 2.726970 4.238460 171 V 2.777136 4.474578 172 V 2.821736 4.340469 173 V 2.825681 4.374269 174 V 2.868957 4.647966 175 V 2.898676 4.626144 176 V 2.926777 4.663697 177 V 2.990721 4.591562 178 V 3.155948 5.126532 179 V 4.018661 10.853940 180 V 4.174555 10.154309 181 V 4.213963 10.609862 182 V 4.268065 10.215057 183 V 4.274133 10.388648 184 V 4.414561 10.638126 185 V 4.428032 10.558987 186 V 4.560064 10.554828 187 V 4.564671 10.637060 188 V 4.712799 11.132485 189 V 5.031562 12.107943 Total kinetic energy from orbitals= 4.960157424245D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|6-31G(d)|C9H12O2|JR3915|25- Jan-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.69440 19871,0.7766167068,1.4362679762|C,0.791850675,1.2957682047,-0.02527095 28|C,0.7920151554,-1.295658908,-0.0265789288|C,0.6945007572,-0.7779927 655,1.4354852565|H,1.540588867,1.1674709075,2.010013947|H,-0.215209859 4,1.1758626472,1.8966475717|H,1.5407372796,-1.1693156075,2.0088375654| H,-0.2150642592,-1.1778170299,1.8954525288|C,2.0137801098,0.6702154346 ,-0.6654286073|H,2.8194355452,1.276461402,-1.0712562107|C,2.0138635135 ,-0.6693064703,-0.6661076575|H,2.8195938787,-1.2750407788,-1.072549654 5|H,0.8162604613,-2.3892186086,-0.0496701534|H,0.8159587954,2.38935389 87,-0.0472627898|C,-0.4329122789,-0.7769357799,-0.8244130544|H,-0.4058 807115,-1.1846641773,-1.8396324983|C,-0.4329983705,0.7776957579,-0.823 6515812|H,-0.4059554852,1.1864256006,-1.8384674249|O,-1.6909299407,1.1 449586911,-0.2560339612|O,-1.690770212,-1.1448991199,-0.2570730976|C,- 2.2961472585,-0.0002668619,0.3069141958|H,-2.1765995831,-0.0007659085, 1.4031625299|H,-3.3644160662,-0.0002182351,0.0575680013||Version=EM64W -G09RevD.01|State=1-A|HF=-500.58488|RMSD=8.131e-009|RMSF=5.779e-005|Di pole=0.5490679,0.0000198,0.0427009|Quadrupole=0.3166084,-1.3377888,1.0 211804,0.0009316,-1.6735664,-0.0010947|PG=C01 [X(C9H12O2)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 7 minutes 47.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 19:30:00 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new exo product 631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6944019871,0.7766167068,1.4362679762 C,0,0.791850675,1.2957682047,-0.0252709528 C,0,0.7920151554,-1.295658908,-0.0265789288 C,0,0.6945007572,-0.7779927655,1.4354852565 H,0,1.540588867,1.1674709075,2.010013947 H,0,-0.2152098594,1.1758626472,1.8966475717 H,0,1.5407372796,-1.1693156075,2.0088375654 H,0,-0.2150642592,-1.1778170299,1.8954525288 C,0,2.0137801098,0.6702154346,-0.6654286073 H,0,2.8194355452,1.276461402,-1.0712562107 C,0,2.0138635135,-0.6693064703,-0.6661076575 H,0,2.8195938787,-1.2750407788,-1.0725496545 H,0,0.8162604613,-2.3892186086,-0.0496701534 H,0,0.8159587954,2.3893538987,-0.0472627898 C,0,-0.4329122789,-0.7769357799,-0.8244130544 H,0,-0.4058807115,-1.1846641773,-1.8396324983 C,0,-0.4329983705,0.7776957579,-0.8236515812 H,0,-0.4059554852,1.1864256006,-1.8384674249 O,0,-1.6909299407,1.1449586911,-0.2560339612 O,0,-1.690770212,-1.1448991199,-0.2570730976 C,0,-2.2961472585,-0.0002668619,0.3069141958 H,0,-2.1765995831,-0.0007659085,1.4031625299 H,0,-3.3644160662,-0.0002182351,0.0575680013 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5541 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5546 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0945 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5147 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5511 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5147 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0945 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3395 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5546 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4281 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4864 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.9787 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.01 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9354 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.4024 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.9573 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.065 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.7443 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.8426 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 112.7394 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 106.353 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 109.9316 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.0651 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7441 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.8417 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 112.7395 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.3537 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 109.9317 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4863 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.9353 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 111.4024 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 108.9788 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.0096 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.9579 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 121.6976 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 114.4098 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 123.8865 calculate D2E/DX2 analytically ! ! A28 A(3,11,9) 114.4098 calculate D2E/DX2 analytically ! ! A29 A(3,11,12) 121.6976 calculate D2E/DX2 analytically ! ! A30 A(9,11,12) 123.8865 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.4542 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 109.5242 calculate D2E/DX2 analytically ! ! A33 A(3,15,20) 113.8944 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9023 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 107.1153 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 104.9168 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 109.5239 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.453 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 113.8962 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9025 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 104.9166 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 107.1149 calculate D2E/DX2 analytically ! ! A43 A(17,19,21) 109.1081 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 109.1082 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3196 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4966 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0664 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4957 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0673 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3619 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -54.7941 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -178.733 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 60.3081 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 66.7065 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -57.2324 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -178.1914 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -176.8892 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 59.1719 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -61.7871 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.3136 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.6504 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.3136 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.036 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.651 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.0354 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0006 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -121.3665 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 57.7682 calculate D2E/DX2 analytically ! ! D21 D(14,2,9,10) 1.3626 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,11) -179.5027 calculate D2E/DX2 analytically ! ! D23 D(17,2,9,10) 121.9061 calculate D2E/DX2 analytically ! ! D24 D(17,2,9,11) -58.9593 calculate D2E/DX2 analytically ! ! D25 D(1,2,17,15) -60.3304 calculate D2E/DX2 analytically ! ! D26 D(1,2,17,18) 176.6458 calculate D2E/DX2 analytically ! ! D27 D(1,2,17,19) 56.7877 calculate D2E/DX2 analytically ! ! D28 D(9,2,17,15) 55.8758 calculate D2E/DX2 analytically ! ! D29 D(9,2,17,18) -67.1479 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,19) 172.9939 calculate D2E/DX2 analytically ! ! D31 D(14,2,17,15) 178.2133 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,18) 55.1896 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,19) -64.6686 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 54.7941 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -66.7064 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) 176.8889 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 178.733 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 57.2326 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -59.1721 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -60.3085 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) 178.191 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 61.7863 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -57.7678 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 121.3667 calculate D2E/DX2 analytically ! ! D45 D(13,3,11,9) 179.5032 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,12) -1.3624 calculate D2E/DX2 analytically ! ! D47 D(15,3,11,9) 58.9591 calculate D2E/DX2 analytically ! ! D48 D(15,3,11,12) -121.9065 calculate D2E/DX2 analytically ! ! D49 D(4,3,15,16) -176.6427 calculate D2E/DX2 analytically ! ! D50 D(4,3,15,17) 60.3329 calculate D2E/DX2 analytically ! ! D51 D(4,3,15,20) -56.7844 calculate D2E/DX2 analytically ! ! D52 D(11,3,15,16) 67.151 calculate D2E/DX2 analytically ! ! D53 D(11,3,15,17) -55.8733 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,20) -172.9907 calculate D2E/DX2 analytically ! ! D55 D(13,3,15,16) -55.1872 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,17) -178.2115 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,20) 64.6712 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0003 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -179.1131 calculate D2E/DX2 analytically ! ! D60 D(10,9,11,3) 179.1128 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0017 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) 121.559 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) -122.6337 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) -121.5639 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.0032 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) 115.8041 calculate D2E/DX2 analytically ! ! D68 D(20,15,17,2) 122.6283 calculate D2E/DX2 analytically ! ! D69 D(20,15,17,18) -115.811 calculate D2E/DX2 analytically ! ! D70 D(20,15,17,19) -0.0037 calculate D2E/DX2 analytically ! ! D71 D(3,15,20,21) 108.3178 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,21) -130.5125 calculate D2E/DX2 analytically ! ! D73 D(17,15,20,21) -11.4375 calculate D2E/DX2 analytically ! ! D74 D(2,17,19,21) -108.3124 calculate D2E/DX2 analytically ! ! D75 D(15,17,19,21) 11.4436 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,21) 130.5186 calculate D2E/DX2 analytically ! ! D77 D(17,19,21,20) -19.1088 calculate D2E/DX2 analytically ! ! D78 D(17,19,21,22) 102.0577 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,23) -137.6982 calculate D2E/DX2 analytically ! ! D80 D(15,20,21,19) 19.1062 calculate D2E/DX2 analytically ! ! D81 D(15,20,21,22) -102.0609 calculate D2E/DX2 analytically ! ! D82 D(15,20,21,23) 137.6951 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694402 0.776617 1.436268 2 6 0 0.791851 1.295768 -0.025271 3 6 0 0.792015 -1.295659 -0.026579 4 6 0 0.694501 -0.777993 1.435485 5 1 0 1.540589 1.167471 2.010014 6 1 0 -0.215210 1.175863 1.896648 7 1 0 1.540737 -1.169316 2.008838 8 1 0 -0.215064 -1.177817 1.895453 9 6 0 2.013780 0.670215 -0.665429 10 1 0 2.819436 1.276461 -1.071256 11 6 0 2.013864 -0.669306 -0.666108 12 1 0 2.819594 -1.275041 -1.072550 13 1 0 0.816260 -2.389219 -0.049670 14 1 0 0.815959 2.389354 -0.047263 15 6 0 -0.432912 -0.776936 -0.824413 16 1 0 -0.405881 -1.184664 -1.839632 17 6 0 -0.432998 0.777696 -0.823652 18 1 0 -0.405955 1.186426 -1.838467 19 8 0 -1.690930 1.144959 -0.256034 20 8 0 -1.690770 -1.144899 -0.257073 21 6 0 -2.296147 -0.000267 0.306914 22 1 0 -2.176600 -0.000766 1.403163 23 1 0 -3.364416 -0.000218 0.057568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554063 0.000000 3 C 2.538459 2.591427 0.000000 4 C 1.554610 2.538458 1.554065 0.000000 5 H 1.094524 2.172430 3.282542 2.197903 0.000000 6 H 1.094870 2.173090 3.289638 2.204041 1.759475 7 H 2.197902 3.282540 2.172434 1.094524 2.336787 8 H 2.204040 3.289632 2.173085 1.094869 2.931863 9 C 2.483789 1.514671 2.401146 2.872568 2.762094 10 H 3.324649 2.281569 3.437672 3.875549 3.337897 11 C 2.872570 2.401147 1.514671 2.483792 3.280147 12 H 3.875552 3.437673 2.281569 3.324653 4.135688 13 H 3.499339 3.685148 1.094072 2.194666 4.173367 14 H 2.194666 1.094072 3.685149 3.499340 2.500095 15 C 2.965644 2.536686 1.551148 2.525510 3.963509 16 H 3.973508 3.298335 2.175876 3.478882 4.913355 17 C 2.525524 1.551150 2.536687 2.965657 3.475145 18 H 3.478882 2.175862 3.298305 3.973501 4.312795 19 O 2.947774 2.498038 3.489166 3.499894 3.946922 20 O 3.499810 3.489125 2.498015 2.947693 4.574759 21 C 3.289738 3.365380 3.365413 3.289758 4.357144 22 H 2.974571 3.540215 3.540280 2.974617 3.943417 23 H 4.356408 4.354423 4.354442 4.356420 5.406905 6 7 8 9 10 6 H 0.000000 7 H 2.931859 0.000000 8 H 2.353680 1.759479 0.000000 9 C 3.433411 3.280144 3.865370 0.000000 10 H 4.245898 4.135683 4.902350 1.086881 0.000000 11 C 3.865376 2.762099 3.433408 1.339522 2.144552 12 H 4.902356 3.337903 4.245897 2.144552 2.551503 13 H 4.190691 2.500097 2.512892 3.342656 4.300414 14 H 2.512898 4.173366 4.190687 2.184569 2.510182 15 C 3.356335 3.475135 2.757867 2.847073 3.854236 16 H 4.423599 4.312804 3.739962 3.267123 4.129190 17 C 2.757897 3.963519 3.356345 2.454244 3.299758 18 H 3.739997 4.913337 4.423600 2.738177 3.316605 19 O 2.610123 4.574842 3.493188 3.757374 4.585333 20 O 3.493097 3.946845 2.610011 4.145490 5.183419 21 C 2.870685 4.357167 2.870712 4.468833 5.449640 22 H 2.339879 3.943469 2.339961 4.721077 5.719652 23 H 3.831825 5.406919 3.831837 5.467833 6.414373 11 12 13 14 15 11 C 0.000000 12 H 1.086881 0.000000 13 H 2.184570 2.510183 0.000000 14 H 3.342656 4.300413 4.778573 0.000000 15 C 2.454253 3.299769 2.181769 3.491279 0.000000 16 H 2.738232 3.316666 2.479626 4.180800 1.094369 17 C 2.847063 3.854223 3.491281 2.181769 1.554632 18 H 3.267062 4.129118 4.180770 2.479622 2.209937 19 O 4.145505 5.183427 4.338087 2.806527 2.366293 20 O 3.757367 4.585338 2.806519 4.338047 1.428103 21 C 4.468845 5.449658 3.939711 3.939662 2.314036 22 H 4.721102 5.719692 4.095441 4.095340 2.933424 23 H 5.467840 6.414384 4.816314 4.816283 3.158306 16 17 18 19 20 16 H 0.000000 17 C 2.209934 0.000000 18 H 2.371090 1.094369 0.000000 19 O 3.096172 1.428098 2.038866 0.000000 20 O 2.038876 2.366299 3.096229 2.289858 0.000000 21 C 3.095734 2.314029 3.095759 1.412353 1.412355 22 H 3.879791 2.933402 3.879790 2.074004 2.073995 23 H 3.708802 3.158308 3.708849 2.051909 2.051922 21 22 23 21 C 0.000000 22 H 1.102748 0.000000 23 H 1.096983 1.794863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701518 0.777229 1.433565 2 6 0 0.797422 1.295718 -0.028311 3 6 0 0.797457 -1.295709 -0.028453 4 6 0 0.701539 -0.777380 1.433482 5 1 0 1.548339 1.168300 2.006226 6 1 0 -0.207580 1.176728 1.894741 7 1 0 1.548371 -1.168487 2.006101 8 1 0 -0.207552 -1.176952 1.894605 9 6 0 2.018633 0.669816 -0.669499 10 1 0 2.823882 1.275839 -1.076465 11 6 0 2.018649 -0.669706 -0.669575 12 1 0 2.823913 -1.275663 -1.076610 13 1 0 0.821624 -2.389280 -0.051078 14 1 0 0.821561 2.389293 -0.050821 15 6 0 -0.428301 -0.777284 -0.825205 16 1 0 -0.402379 -1.185471 -1.840269 17 6 0 -0.428309 0.777348 -0.825143 18 1 0 -0.402336 1.185620 -1.840171 19 8 0 -1.685612 1.144929 -0.256340 20 8 0 -1.685567 -1.144929 -0.256349 21 6 0 -2.290281 -0.000013 0.307773 22 1 0 -2.169556 -0.000024 1.403892 23 1 0 -3.358817 -0.000023 0.059574 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115062 1.1809887 1.0821765 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.325676078034 1.468750811230 2.709044823924 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.325676078034 1.468750811230 2.709044823924 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.325676078034 1.468750811230 2.709044823924 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.325676078034 1.468750811230 2.709044823924 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.506910029366 2.448552665226 -0.053500931150 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.506910029366 2.448552665226 -0.053500931150 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.506910029366 2.448552665226 -0.053500931150 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.506910029366 2.448552665226 -0.053500931150 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.506975661913 -2.448535497065 -0.053768798247 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.506975661913 -2.448535497065 -0.053768798247 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.506975661913 -2.448535497065 -0.053768798247 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.506975661913 -2.448535497065 -0.053768798247 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.325715639497 -1.469035708842 2.708887797566 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.325715639497 -1.469035708842 2.708887797566 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.325715639497 -1.469035708842 2.708887797566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.325715639497 -1.469035708842 2.708887797566 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 2.925937482880 2.207766114961 3.791217287182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 2.925937482880 2.207766114961 3.791217287182 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.392268603384 2.223693720815 3.580541814613 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.392268603384 2.223693720815 3.580541814613 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 2.925996850917 -2.208120991108 3.790981540879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 2.925996850917 -2.208120991108 3.790981540879 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -0.392216169069 -2.224116847562 3.580285178188 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -0.392216169069 -2.224116847562 3.580285178188 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.814663079014 1.265769458757 -1.265170263448 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.814663079014 1.265769458757 -1.265170263448 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.814663079014 1.265769458757 -1.265170263448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.814663079014 1.265769458757 -1.265170263448 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 5.336363533909 2.410986907932 -2.034223285217 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 5.336363533909 2.410986907932 -2.034223285217 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 3.814693942889 -1.265560416455 -1.265314298129 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 C11 Shell 32 SP 3 bf 87 - 90 3.814693942889 -1.265560416455 -1.265314298129 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 C11 Shell 33 SP 1 bf 91 - 94 3.814693942889 -1.265560416455 -1.265314298129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 3.814693942889 -1.265560416455 -1.265314298129 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.336421316513 -2.410654061823 -2.034497636804 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.336421316513 -2.410654061823 -2.034497636804 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.552643417017 -4.515085558812 -0.096523913293 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.552643417017 -4.515085558812 -0.096523913293 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.552525471241 4.515108936240 -0.096038540387 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.552525471241 4.515108936240 -0.096038540387 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -0.809370859853 -1.468853715263 -1.559411320475 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -0.809370859853 -1.468853715263 -1.559411320475 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -0.809370859853 -1.468853715263 -1.559411320475 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -0.809370859853 -1.468853715263 -1.559411320475 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -0.760386948370 -2.240214607884 -3.477604786977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -0.760386948370 -2.240214607884 -3.477604786977 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -0.809386503511 1.468974483141 -1.559294488598 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 C17 Shell 48 SP 3 bf 125 - 128 -0.809386503511 1.468974483141 -1.559294488598 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 C17 Shell 49 SP 1 bf 129 - 132 -0.809386503511 1.468974483141 -1.559294488598 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -0.809386503511 1.468974483141 -1.559294488598 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.760303971495 2.240496247509 -3.477419736694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.760303971495 2.240496247509 -3.477419736694 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.185345067345 2.163602394718 -0.484413112738 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.185345067345 2.163602394718 -0.484413112738 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.185345067345 2.163602394718 -0.484413112738 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.185345067345 2.163602394718 -0.484413112738 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.185259644341 -2.163602206659 -0.484429442261 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.185259644341 -2.163602206659 -0.484429442261 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.185259644341 -2.163602206659 -0.484429442261 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.185259644341 -2.163602206659 -0.484429442261 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.328004195507 -0.000024074856 0.581606226448 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 -4.328004195507 -0.000024074856 0.581606226448 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 -4.328004195507 -0.000024074856 0.581606226448 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.328004195507 -0.000024074856 0.581606226448 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.099867418514 -0.000046112637 2.652971781853 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.099867418514 -0.000046112637 2.652971781853 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.347244499206 -0.000043287332 0.112578249305 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.347244499206 -0.000043287332 0.112578249305 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 676.8653670979 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\exo\new exo product 631G.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) = -500.584879984 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. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-13 5.45D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.25D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 399 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 -- -0.23774 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 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 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 0.62250 0.63524 0.64067 0.66716 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 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11225 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24409 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17455 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 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 -0.00001 -0.00005 -0.00010 0.00017 2 2S 0.00000 -0.00007 -0.00012 -0.00020 0.00046 3 2PX -0.00005 0.00000 0.00010 0.00012 -0.00015 4 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 5 2PZ -0.00003 -0.00001 0.00000 0.00015 -0.00026 6 3S -0.00007 0.00039 0.00102 0.00002 -0.00081 7 3PX 0.00017 -0.00010 -0.00031 -0.00055 0.00164 8 3PY 0.00009 0.00001 0.00011 -0.00016 0.00106 9 3PZ 0.00021 -0.00008 -0.00051 -0.00019 0.00037 10 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 11 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 12 4ZZ 0.00000 -0.00002 0.00000 -0.00006 0.00016 13 4XY -0.00001 0.00000 -0.00004 0.00002 -0.00008 14 4XZ 0.00003 0.00001 -0.00002 0.00005 -0.00005 15 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 16 2 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00129 17 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 18 2PX -0.00004 -0.00004 0.00000 0.00008 0.00023 19 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 20 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 21 3S 0.00049 0.00005 -0.00126 0.00329 -0.00682 22 3PX 0.00018 0.00023 0.00031 -0.00184 0.00257 23 3PY -0.00019 0.00001 0.00080 -0.00067 0.00225 24 3PZ -0.00001 -0.00026 -0.00064 -0.00045 0.00021 25 4XX 0.00002 -0.00001 0.00002 -0.00023 0.00014 26 4YY 0.00003 0.00001 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 28 4XY -0.00002 -0.00002 -0.00003 0.00002 -0.00006 29 4XZ -0.00002 0.00001 0.00004 -0.00006 0.00006 30 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 31 3 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 32 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 33 2PX 0.00002 -0.00005 0.00000 0.00008 -0.00023 34 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 35 2PZ 0.00000 0.00001 0.00003 -0.00001 -0.00025 36 3S -0.00046 0.00019 -0.00126 0.00328 0.00682 37 3PX -0.00011 0.00028 0.00031 -0.00184 -0.00257 38 3PY -0.00019 0.00005 -0.00080 0.00067 0.00225 39 3PZ -0.00007 -0.00025 -0.00064 -0.00045 -0.00021 40 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 41 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00024 42 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 43 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00006 44 4XZ 0.00002 0.00000 0.00004 -0.00006 -0.00006 45 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 46 4 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 47 2S -0.00002 -0.00006 -0.00012 -0.00020 -0.00046 48 2PX 0.00004 -0.00002 0.00010 0.00012 0.00015 49 2PY -0.00001 -0.00003 -0.00004 -0.00004 0.00004 50 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 51 3S 0.00018 0.00036 0.00102 0.00002 0.00081 52 3PX -0.00019 -0.00005 -0.00031 -0.00055 -0.00164 53 3PY 0.00008 -0.00004 -0.00011 0.00016 0.00106 54 3PZ -0.00023 -0.00002 -0.00051 -0.00019 -0.00037 55 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 56 4YY -0.00002 -0.00001 -0.00006 -0.00010 -0.00014 57 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 58 4XY -0.00001 0.00000 0.00004 -0.00002 -0.00008 59 4XZ -0.00002 0.00002 -0.00002 0.00005 0.00005 60 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 61 5 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 62 2S -0.00013 0.00001 0.00017 0.00048 -0.00100 63 6 H 1S 0.00008 0.00001 -0.00009 -0.00002 0.00019 64 2S -0.00012 -0.00015 -0.00016 -0.00039 0.00046 65 7 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 66 2S 0.00013 -0.00003 0.00017 0.00048 0.00100 67 8 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 68 2S 0.00007 -0.00018 -0.00016 -0.00039 -0.00046 69 9 C 1S 0.00003 0.00002 -0.00003 -0.00009 0.00008 70 2S 0.00012 0.00007 -0.00009 -0.00022 0.00022 71 2PX -0.00003 -0.00001 0.00002 0.00007 -0.00009 72 2PY 0.00001 -0.00002 0.00005 0.00002 0.00004 73 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 74 3S -0.00107 -0.00030 0.00015 0.00059 0.00006 75 3PX 0.00062 0.00016 -0.00033 -0.00023 0.00018 76 3PY 0.00028 -0.00010 -0.00029 0.00011 -0.00053 77 3PZ -0.00019 -0.00001 0.00014 0.00008 -0.00009 78 4XX 0.00000 0.00000 0.00000 0.00001 -0.00001 79 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 80 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00012 81 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 82 4XZ 0.00001 0.00000 -0.00002 0.00004 -0.00006 83 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 84 10 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 85 2S -0.00018 -0.00001 0.00018 0.00000 0.00004 86 11 C 1S -0.00002 0.00002 -0.00003 -0.00009 -0.00008 87 2S 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2PX 0.89246 144 2PY 0.95956 145 2PZ 1.06569 146 3S 1.01998 147 3PX 0.48929 148 3PY 0.56353 149 3PZ 0.62281 150 4XX 0.00515 151 4YY -0.00267 152 4ZZ -0.00986 153 4XY 0.00757 154 4XZ 0.00338 155 4YZ 0.00547 156 20 O 1S 1.99233 157 2S 0.89296 158 2PX 0.89247 159 2PY 0.95956 160 2PZ 1.06568 161 3S 1.01998 162 3PX 0.48929 163 3PY 0.56353 164 3PZ 0.62281 165 4XX 0.00515 166 4YY -0.00267 167 4ZZ -0.00986 168 4XY 0.00757 169 4XZ 0.00338 170 4YZ 0.00547 171 21 C 1S 1.99196 172 2S 0.70804 173 2PX 0.72340 174 2PY 0.54088 175 2PZ 0.72452 176 3S 0.44539 177 3PX 0.23825 178 3PY 0.10383 179 3PZ 0.23919 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00674 185 4YZ 0.02047 186 22 H 1S 0.54351 187 2S 0.33701 188 23 H 1S 0.54159 189 2S 0.31470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086299 0.345633 -0.039856 0.357692 0.368588 0.362107 2 C 0.345633 5.070555 0.009581 -0.039855 -0.030500 -0.033509 3 C -0.039856 0.009581 5.070545 0.345633 0.001613 0.001503 4 C 0.357692 -0.039855 0.345633 5.086301 -0.030335 -0.032809 5 H 0.368588 -0.030500 0.001613 -0.030335 0.591210 -0.035696 6 H 0.362107 -0.033509 0.001503 -0.032809 -0.035696 0.587266 7 H -0.030335 0.001613 -0.030500 0.368588 -0.010652 0.004162 8 H -0.032808 0.001503 -0.033509 0.362106 0.004162 -0.009996 9 C -0.025714 0.345813 -0.051474 -0.033367 -0.004798 0.005133 10 H 0.003483 -0.041981 0.005506 -0.000176 0.000493 -0.000181 11 C -0.033367 -0.051474 0.345819 -0.025715 0.002125 0.000880 12 H -0.000176 0.005506 -0.041981 0.003483 -0.000003 0.000019 13 H 0.005162 -0.000011 0.370090 -0.040577 -0.000145 -0.000134 14 H -0.040577 0.370090 -0.000011 0.005162 -0.002393 -0.001201 15 C -0.024581 -0.048203 0.347115 -0.025786 0.000201 0.002526 16 H 0.000110 0.003266 -0.063392 0.006120 0.000008 -0.000040 17 C -0.025785 0.347114 -0.048201 -0.024581 0.004510 -0.009894 18 H 0.006121 -0.063394 0.003266 0.000110 -0.000159 0.000255 19 O -0.001633 -0.045174 -0.001098 0.000883 0.000158 0.009461 20 O 0.000883 -0.001099 -0.045177 -0.001634 -0.000019 -0.000390 21 C 0.000601 0.001075 0.001076 0.000601 0.000015 -0.000480 22 H -0.001134 0.002675 0.002675 -0.001133 0.000022 0.000190 23 H 0.000148 -0.000426 -0.000426 0.000148 -0.000002 0.000119 7 8 9 10 11 12 1 C -0.030335 -0.032808 -0.025714 0.003483 -0.033367 -0.000176 2 C 0.001613 0.001503 0.345813 -0.041981 -0.051474 0.005506 3 C -0.030500 -0.033509 -0.051474 0.005506 0.345819 -0.041981 4 C 0.368588 0.362106 -0.033367 -0.000176 -0.025715 0.003483 5 H -0.010652 0.004162 -0.004798 0.000493 0.002125 -0.000003 6 H 0.004162 -0.009996 0.005133 -0.000181 0.000880 0.000019 7 H 0.591210 -0.035695 0.002125 -0.000003 -0.004798 0.000493 8 H -0.035695 0.587260 0.000880 0.000019 0.005132 -0.000181 9 C 0.002125 0.000880 4.978401 0.366283 0.654522 -0.047069 10 H -0.000003 0.000019 0.366283 0.592959 -0.047069 -0.006582 11 C -0.004798 0.005132 0.654522 -0.047069 4.978392 0.366283 12 H 0.000493 -0.000181 -0.047069 -0.006582 0.366283 0.592960 13 H -0.002393 -0.001200 0.006776 -0.000131 -0.035311 -0.005881 14 H -0.000145 -0.000134 -0.035311 -0.005881 0.006776 -0.000131 15 C 0.004510 -0.009895 -0.017402 0.000008 -0.033692 0.002220 16 H -0.000159 0.000255 0.001584 0.000010 0.002430 0.000333 17 C 0.000201 0.002526 -0.033692 0.002220 -0.017402 0.000008 18 H 0.000008 -0.000040 0.002431 0.000333 0.001584 0.000010 19 O -0.000019 -0.000389 0.002474 -0.000051 0.000846 0.000003 20 O 0.000158 0.009464 0.000846 0.000003 0.002474 -0.000051 21 C 0.000015 -0.000480 -0.000127 0.000001 -0.000127 0.000001 22 H 0.000022 0.000190 -0.000110 0.000000 -0.000110 0.000000 23 H -0.000002 0.000119 0.000015 0.000000 0.000015 0.000000 13 14 15 16 17 18 1 C 0.005162 -0.040577 -0.024581 0.000110 -0.025785 0.006121 2 C -0.000011 0.370090 -0.048203 0.003266 0.347114 -0.063394 3 C 0.370090 -0.000011 0.347115 -0.063392 -0.048201 0.003266 4 C -0.040577 0.005162 -0.025786 0.006120 -0.024581 0.000110 5 H -0.000145 -0.002393 0.000201 0.000008 0.004510 -0.000159 6 H -0.000134 -0.001201 0.002526 -0.000040 -0.009894 0.000255 7 H -0.002393 -0.000145 0.004510 -0.000159 0.000201 0.000008 8 H -0.001200 -0.000134 -0.009895 0.000255 0.002526 -0.000040 9 C 0.006776 -0.035311 -0.017402 0.001584 -0.033692 0.002431 10 H -0.000131 -0.005881 0.000008 0.000010 0.002220 0.000333 11 C -0.035311 0.006776 -0.033692 0.002430 -0.017402 0.001584 12 H -0.005881 -0.000131 0.002220 0.000333 0.000008 0.000010 13 H 0.610101 0.000000 -0.036973 -0.004994 0.005516 -0.000168 14 H 0.000000 0.610101 0.005517 -0.000168 -0.036974 -0.004994 15 C -0.036973 0.005517 4.895969 0.375349 0.330848 -0.036496 16 H -0.004994 -0.000168 0.375349 0.615008 -0.036497 -0.006017 17 C 0.005516 -0.036974 0.330848 -0.036497 4.895960 0.375350 18 H -0.000168 -0.004994 -0.036496 -0.006017 0.375350 0.615007 19 O -0.000074 0.000839 -0.032039 0.002697 0.227051 -0.042461 20 O 0.000839 -0.000074 0.227048 -0.042461 -0.032038 0.002697 21 C -0.000360 -0.000360 -0.057772 0.005694 -0.057771 0.005694 22 H 0.000073 0.000073 0.002013 -0.000608 0.002011 -0.000608 23 H -0.000002 -0.000002 0.002830 0.000248 0.002831 0.000248 19 20 21 22 23 1 C -0.001633 0.000883 0.000601 -0.001134 0.000148 2 C -0.045174 -0.001099 0.001075 0.002675 -0.000426 3 C -0.001098 -0.045177 0.001076 0.002675 -0.000426 4 C 0.000883 -0.001634 0.000601 -0.001133 0.000148 5 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 6 H 0.009461 -0.000390 -0.000480 0.000190 0.000119 7 H -0.000019 0.000158 0.000015 0.000022 -0.000002 8 H -0.000389 0.009464 -0.000480 0.000190 0.000119 9 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 10 H -0.000051 0.000003 0.000001 0.000000 0.000000 11 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 12 H 0.000003 -0.000051 0.000001 0.000000 0.000000 13 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 14 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 15 C -0.032039 0.227048 -0.057772 0.002013 0.002830 16 H 0.002697 -0.042461 0.005694 -0.000608 0.000248 17 C 0.227051 -0.032038 -0.057771 0.002011 0.002831 18 H -0.042461 0.002697 0.005694 -0.000608 0.000248 19 O 8.257468 -0.048509 0.264210 -0.053405 -0.033600 20 O -0.048509 8.257478 0.264207 -0.053408 -0.033599 21 C 0.264210 0.264207 4.641964 0.352788 0.373223 22 H -0.053405 -0.053408 0.352788 0.701785 -0.073481 23 H -0.033600 -0.033599 0.373223 -0.073481 0.617883 Mulliken charges: 1 1 C -0.280861 2 C -0.148797 3 C -0.148796 4 C -0.280859 5 H 0.141596 6 H 0.150710 7 H 0.141595 8 H 0.150713 9 C -0.118215 10 H 0.130735 11 C -0.118213 12 H 0.130735 13 H 0.129801 14 H 0.129801 15 C 0.126685 16 H 0.141226 17 C 0.126689 18 H 0.141226 19 O -0.507636 20 O -0.507639 21 C 0.206313 22 H 0.119480 23 H 0.143712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011445 2 C -0.018996 3 C -0.018995 4 C 0.011449 9 C 0.012519 11 C 0.012522 15 C 0.267911 17 C 0.267915 19 O -0.507636 20 O -0.507639 21 C 0.469505 APT charges: 1 1 C 0.072402 2 C 0.045594 3 C 0.045599 4 C 0.072400 5 H -0.039032 6 H -0.023018 7 H -0.039032 8 H -0.023013 9 C -0.029108 10 H 0.006839 11 C -0.029105 12 H 0.006839 13 H -0.046242 14 H -0.046242 15 C 0.439898 16 H -0.066551 17 C 0.439907 18 H -0.066546 19 O -0.690644 20 O -0.690643 21 C 0.841395 22 H -0.105720 23 H -0.075978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010351 2 C -0.000648 3 C -0.000643 4 C 0.010355 9 C -0.022269 11 C -0.022266 15 C 0.373347 17 C 0.373361 19 O -0.690644 20 O -0.690643 21 C 0.659698 Electronic spatial extent (au): = 1323.8339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= 0.0001 XZ= -2.2500 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4210 YY= -1.7994 ZZ= 1.3784 XY= 0.0001 XZ= -2.2500 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0225 YYY= 0.0005 ZZZ= -2.8514 XYY= 8.7965 XXY= -0.0004 XXZ= 1.5953 XZZ= -5.9705 YZZ= -0.0002 YYZ= -2.2180 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6932 YYYY= -446.1379 ZZZZ= -383.2136 XXXY= 0.0016 XXXZ= -18.3474 YYYX= 0.0005 YYYZ= 0.0001 ZZZX= 7.7476 ZZZY= 0.0006 XXYY= -234.1621 XXZZ= -209.6007 YYZZ= -135.8001 XXYZ= 0.0002 YYXZ= -4.0966 ZZXY= -0.0005 N-N= 6.768653670979D+02 E-N=-2.518922941624D+03 KE= 4.960157420582D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151826 29.025934 3 O -10.276276 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 -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182572 15.882785 11 O -10.182389 15.889138 12 O -1.082179 2.272903 13 O -0.991856 2.736008 14 O -0.862673 1.369832 15 O -0.752367 1.586277 16 O -0.749562 1.504885 17 O -0.741182 1.507970 18 O -0.641570 1.710403 19 O -0.618471 1.581055 20 O -0.592237 1.505140 21 O -0.587799 1.480916 22 O -0.527941 1.019406 23 O -0.509548 1.090732 24 O -0.497701 1.537375 25 O -0.485262 1.473042 26 O -0.448348 1.147954 27 O -0.437962 1.530533 28 O -0.433313 1.390908 29 O -0.405296 1.380795 30 O -0.405045 1.341064 31 O -0.394954 1.177193 32 O -0.386049 1.201116 33 O -0.376009 1.489380 34 O -0.351925 1.595999 35 O -0.335971 2.232252 36 O -0.323676 1.652773 37 O -0.307108 1.458559 38 O -0.299960 1.564033 39 O -0.262197 2.081987 40 O -0.261262 1.597145 41 O -0.237735 1.751456 42 V 0.012001 1.420131 43 V 0.081308 0.928639 44 V 0.101525 1.057249 45 V 0.109084 0.991358 46 V 0.130886 1.874978 47 V 0.135916 1.155916 48 V 0.140623 1.546431 49 V 0.144994 1.066039 50 V 0.154700 1.194917 51 V 0.171914 1.351371 52 V 0.173280 1.563199 53 V 0.176101 1.276553 54 V 0.202035 1.723162 55 V 0.205303 1.205818 56 V 0.210666 1.601293 57 V 0.220244 1.666741 58 V 0.223654 1.690859 59 V 0.227627 1.186320 60 V 0.239905 1.564317 61 V 0.246747 1.897525 62 V 0.255220 1.660896 63 V 0.280589 1.671459 64 V 0.317094 2.495828 65 V 0.345306 1.893880 66 V 0.398420 2.188086 67 V 0.422389 2.115014 68 V 0.487673 1.683405 69 V 0.500291 1.875011 70 V 0.516242 1.797105 71 V 0.538631 1.935803 72 V 0.552039 2.649885 73 V 0.555047 2.022785 74 V 0.564201 2.301569 75 V 0.595793 2.315349 76 V 0.595977 2.435889 77 V 0.611269 2.342548 78 V 0.622505 2.207552 79 V 0.635243 2.521463 80 V 0.640668 2.283232 81 V 0.667164 2.358625 82 V 0.675206 2.460642 83 V 0.678649 2.701702 84 V 0.710876 2.371466 85 V 0.711421 2.257606 86 V 0.768239 2.206880 87 V 0.784684 2.153911 88 V 0.807885 2.693040 89 V 0.810954 2.249220 90 V 0.825024 2.395175 91 V 0.831578 2.609371 92 V 0.845348 2.784455 93 V 0.848273 2.792956 94 V 0.852547 2.492522 95 V 0.864612 2.688593 96 V 0.867536 2.607173 97 V 0.880278 2.586384 98 V 0.899001 2.533279 99 V 0.916036 2.689565 100 V 0.920731 2.403184 101 V 0.933713 2.518270 102 V 0.940893 2.862094 103 V 0.948589 2.797675 104 V 0.963654 2.540148 105 V 1.026827 2.599949 106 V 1.032054 2.802265 107 V 1.087934 2.312707 108 V 1.106548 2.872561 109 V 1.112245 3.112506 110 V 1.160051 2.386131 111 V 1.174789 2.557236 112 V 1.198246 2.562493 113 V 1.213517 2.288453 114 V 1.256049 2.482535 115 V 1.304688 2.609026 116 V 1.330205 2.550721 117 V 1.373061 2.938912 118 V 1.392207 2.868370 119 V 1.485230 2.626408 120 V 1.488909 2.678651 121 V 1.532442 2.725632 122 V 1.583314 2.743485 123 V 1.608997 2.758669 124 V 1.626633 2.900386 125 V 1.638738 2.834854 126 V 1.671435 2.897501 127 V 1.699201 2.985528 128 V 1.712285 3.009308 129 V 1.743289 2.988674 130 V 1.766138 3.038790 131 V 1.771458 3.106116 132 V 1.781174 3.047473 133 V 1.835459 3.347851 134 V 1.837234 3.057169 135 V 1.871273 3.326227 136 V 1.905989 3.274547 137 V 1.925466 3.387337 138 V 1.932741 3.290481 139 V 1.997073 3.524926 140 V 2.011354 3.877219 141 V 2.014800 3.693324 142 V 2.021786 3.390628 143 V 2.051473 3.637614 144 V 2.056799 3.502503 145 V 2.072633 3.515840 146 V 2.096437 3.527797 147 V 2.124976 3.542165 148 V 2.129598 3.629530 149 V 2.187381 3.452640 150 V 2.210560 3.741691 151 V 2.216160 3.874031 152 V 2.244086 3.805908 153 V 2.263054 3.674999 154 V 2.310615 3.759565 155 V 2.366546 3.767895 156 V 2.373210 3.814509 157 V 2.391232 3.785365 158 V 2.412330 3.733799 159 V 2.441141 4.009338 160 V 2.463027 3.895656 161 V 2.468385 3.929043 162 V 2.488338 3.944726 163 V 2.544568 3.988168 164 V 2.572864 4.036115 165 V 2.623857 4.313203 166 V 2.669988 4.162914 167 V 2.676456 4.200245 168 V 2.695470 4.183638 169 V 2.706656 4.236205 170 V 2.726970 4.238460 171 V 2.777136 4.474578 172 V 2.821736 4.340469 173 V 2.825681 4.374269 174 V 2.868957 4.647966 175 V 2.898676 4.626144 176 V 2.926777 4.663697 177 V 2.990721 4.591562 178 V 3.155948 5.126532 179 V 4.018661 10.853941 180 V 4.174555 10.154309 181 V 4.213963 10.609862 182 V 4.268065 10.215057 183 V 4.274133 10.388648 184 V 4.414561 10.638126 185 V 4.428032 10.558987 186 V 4.560064 10.554828 187 V 4.564671 10.637060 188 V 4.712799 11.132485 189 V 5.031562 12.107943 Total kinetic energy from orbitals= 4.960157420582D+02 Exact polarizability: 96.227 0.000 87.399 -6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 -10.746 0.001 114.203 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 --- -9.0985 -1.7503 0.0010 0.0012 0.0012 6.7336 Low frequencies --- 109.3047 159.6282 236.6402 Diagonal vibrational polarizability: 12.0941827 3.4687211 9.7931005 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 -- 109.3029 159.6262 236.6395 Red. masses -- 5.2674 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8245 4.4608 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 2 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 6 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 7 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 8 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 9 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 10 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 11 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 12 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 13 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 14 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 15 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 16 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 19 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 20 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.3999 349.9553 366.8620 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3644 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 2 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 5 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 6 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 7 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 8 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 9 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 10 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 11 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 12 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 13 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 14 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 15 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 16 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 17 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 18 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 19 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 20 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 21 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2792 489.1164 584.4430 Red. masses -- 4.5427 4.1550 4.1200 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4111 1.9176 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 2 6 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 5 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 6 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 7 1 -0.02 0.09 -0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 8 1 -0.01 0.17 -0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 9 6 0.14 0.02 0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 10 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 11 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 12 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 13 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 14 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 15 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 16 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 17 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 18 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 19 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 20 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1110 638.8541 717.0270 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0469 37.2627 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 2 6 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 5 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 6 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 7 1 -0.07 -0.09 0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 8 1 -0.07 -0.04 0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 9 6 0.16 0.06 0.14 -0.14 0.01 0.07 0.04 0.00 0.12 10 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 11 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 12 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 13 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 14 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 15 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 16 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 17 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 18 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 19 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 20 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9984 793.4602 797.3703 Red. masses -- 9.8952 5.1447 3.9113 Frc consts -- 3.2272 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 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 2 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 3 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 4 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 5 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 6 1 -0.01 0.02 0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 7 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 8 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 9 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 10 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 11 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 12 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 13 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 14 1 0.16 0.04 0.07 0.22 0.11 0.06 0.20 0.20 -0.04 15 6 -0.12 -0.17 0.00 -0.02 0.20 0.15 -0.03 -0.11 -0.18 16 1 -0.03 -0.05 -0.05 0.01 0.16 0.18 -0.17 -0.25 -0.13 17 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 18 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 19 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 20 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 21 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 22 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 23 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7679 835.2463 870.3127 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4245 4.5308 7.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 -0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 2 6 0.02 -0.05 0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 3 6 0.02 0.05 0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 4 6 0.10 0.05 -0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 5 1 -0.23 0.28 0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 6 1 -0.19 -0.34 -0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 7 1 -0.23 -0.28 0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 8 1 -0.19 0.34 -0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 9 6 -0.06 -0.01 0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 10 1 -0.07 -0.01 0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 11 6 -0.06 0.01 0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 12 1 -0.07 0.01 0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 13 1 0.00 0.05 0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 14 1 0.00 -0.05 0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 15 6 -0.02 0.00 -0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 16 1 0.01 -0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 17 6 -0.02 0.00 -0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 18 1 0.01 0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 19 8 0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 20 8 0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 23 1 0.00 0.00 0.01 0.00 -0.10 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4188 962.5338 964.1258 Red. masses -- 2.2593 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9617 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.02 -0.01 0.08 0.01 0.04 -0.01 0.02 2 6 -0.08 0.04 -0.02 0.13 -0.11 -0.05 0.03 0.01 -0.01 3 6 0.08 0.04 0.02 0.13 0.11 -0.05 -0.03 0.01 0.01 4 6 0.05 -0.01 0.02 -0.01 -0.08 0.01 -0.04 -0.01 -0.02 5 1 0.04 0.00 -0.17 0.09 -0.07 -0.04 -0.05 -0.02 0.15 6 1 0.03 -0.06 0.18 0.06 0.37 -0.10 -0.03 -0.01 -0.12 7 1 -0.04 0.00 0.17 0.09 0.07 -0.04 0.05 -0.02 -0.15 8 1 -0.03 -0.06 -0.18 0.06 -0.37 -0.10 0.03 -0.01 0.12 9 6 0.07 -0.02 -0.08 -0.14 -0.04 0.07 -0.09 0.00 -0.07 10 1 0.35 -0.22 0.19 -0.14 -0.05 0.10 0.20 0.08 0.62 11 6 -0.07 -0.02 0.08 -0.14 0.04 0.07 0.09 0.00 0.07 12 1 -0.35 -0.22 -0.19 -0.14 0.05 0.10 -0.20 0.08 -0.62 13 1 0.25 0.05 0.02 0.41 0.12 -0.24 -0.10 0.00 0.05 14 1 -0.25 0.05 -0.02 0.41 -0.12 -0.24 0.10 0.00 -0.05 15 6 0.01 0.00 -0.12 0.02 0.01 -0.01 0.02 -0.01 0.02 16 1 0.07 0.18 -0.19 0.02 -0.02 0.01 0.04 -0.05 0.03 17 6 -0.01 0.00 0.12 0.02 -0.01 -0.01 -0.02 -0.01 -0.02 18 1 -0.07 0.18 0.19 0.02 0.02 0.01 -0.04 -0.05 -0.03 19 8 -0.01 -0.07 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 20 8 0.01 -0.07 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 21 6 0.00 0.15 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 1 0.00 0.07 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 23 1 0.00 0.26 0.00 -0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5905 999.4926 1025.1726 Red. masses -- 2.7318 4.8964 4.5444 Frc consts -- 1.5698 2.8819 2.8140 IR Inten -- 37.0460 16.5822 10.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 2 6 0.05 0.08 -0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 -0.05 0.08 0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.07 -0.04 0.02 0.00 0.01 0.00 0.00 -0.07 0.12 5 1 -0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 6 1 -0.04 -0.06 -0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 7 1 0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 -0.10 0.08 8 1 0.04 -0.06 0.21 -0.01 0.07 0.01 -0.02 -0.13 0.04 9 6 -0.06 -0.02 0.11 -0.02 0.01 -0.02 -0.09 -0.09 0.05 10 1 -0.29 0.11 -0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 11 6 0.06 -0.02 -0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 12 1 0.29 0.11 0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 13 1 -0.20 0.08 0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 14 1 0.20 0.08 -0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 15 6 0.09 -0.05 -0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 16 1 0.27 -0.01 -0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 17 6 -0.09 -0.05 0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 18 1 -0.27 -0.01 0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 19 8 -0.03 -0.08 0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 20 8 0.03 -0.08 -0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 21 6 0.00 0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8072 1052.1498 1066.6724 Red. masses -- 2.4747 2.1470 3.1892 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0646 1.0823 11.8192 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.18 -0.06 -0.02 -0.02 0.07 0.12 0.00 0.01 2 6 -0.08 -0.05 0.07 0.01 -0.05 -0.16 -0.10 0.00 -0.02 3 6 -0.08 0.05 0.07 -0.01 -0.05 0.16 0.10 0.00 0.02 4 6 0.01 -0.18 -0.06 0.02 -0.02 -0.07 -0.12 0.00 -0.01 5 1 -0.01 0.36 -0.14 0.01 -0.12 0.09 -0.12 0.06 0.33 6 1 -0.03 0.15 -0.10 -0.02 -0.11 0.14 -0.07 -0.08 -0.30 7 1 -0.01 -0.36 -0.14 -0.01 -0.12 -0.09 0.12 0.06 -0.33 8 1 -0.03 -0.15 -0.10 0.02 -0.11 -0.14 0.07 -0.08 0.30 9 6 0.04 0.01 -0.03 0.00 0.04 0.03 0.04 -0.02 0.02 10 1 -0.06 0.20 0.06 -0.10 0.18 0.05 0.09 -0.17 -0.10 11 6 0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 -0.02 -0.02 12 1 -0.06 -0.20 0.06 0.10 0.18 -0.05 -0.09 -0.17 0.10 13 1 -0.04 0.04 0.00 -0.02 -0.06 0.54 0.35 0.01 0.01 14 1 -0.04 -0.04 0.00 0.02 -0.06 -0.54 -0.35 0.01 -0.01 15 6 0.05 -0.10 0.01 -0.07 0.05 -0.07 0.16 0.05 -0.07 16 1 0.12 -0.41 0.13 -0.09 0.17 -0.12 -0.02 0.05 -0.06 17 6 0.05 0.10 0.01 0.07 0.05 0.07 -0.16 0.05 0.07 18 1 0.12 0.41 0.13 0.09 0.17 0.12 0.02 0.05 0.06 19 8 -0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 0.05 -0.07 20 8 -0.02 0.02 0.01 0.00 0.01 0.02 -0.11 0.05 0.07 21 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 22 1 -0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.10 0.00 23 1 0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.06 0.00 28 29 30 A A A Frequencies -- 1092.5890 1117.5031 1138.1692 Red. masses -- 2.8446 2.7902 2.1710 Frc consts -- 2.0007 2.0530 1.6570 IR Inten -- 24.3494 12.6023 130.2770 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 -0.02 0.01 2 6 0.06 0.03 0.16 0.09 0.01 0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 0.02 0.01 -0.01 4 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 0.02 0.01 5 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 0.02 -0.14 0.07 6 1 0.04 0.34 -0.21 0.07 0.09 0.27 0.01 0.06 -0.06 7 1 0.02 0.11 0.08 -0.10 -0.12 0.27 0.02 0.14 0.07 8 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 0.01 -0.06 -0.06 9 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 -0.01 0.01 10 1 0.18 -0.17 0.05 -0.03 0.08 0.01 0.13 -0.27 -0.08 11 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.01 0.01 12 1 0.18 0.17 0.05 0.03 0.08 -0.01 0.13 0.27 -0.08 13 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 -0.29 0.01 -0.15 14 1 -0.26 0.04 0.24 0.40 0.00 0.04 -0.29 -0.01 -0.15 15 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 0.08 0.04 -0.02 16 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 0.02 -0.27 0.11 17 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 0.08 -0.04 -0.02 18 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 0.02 0.27 0.11 19 8 0.04 0.02 0.00 0.07 0.04 -0.05 -0.09 -0.03 0.09 20 8 0.04 -0.02 0.00 -0.07 0.04 0.05 -0.09 0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0874 1169.3511 1191.2082 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5248 8.3634 111.0047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.02 0.03 -0.01 -0.02 -0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 -0.01 0.02 -0.02 -0.02 0.01 -0.02 4 6 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 5 1 0.00 0.05 -0.04 0.01 0.34 -0.25 -0.01 -0.04 0.04 6 1 -0.01 -0.11 0.08 -0.01 0.01 0.02 0.00 -0.04 0.04 7 1 0.00 -0.05 -0.04 0.01 -0.34 -0.25 -0.01 0.04 0.04 8 1 -0.01 0.11 0.08 -0.01 -0.01 0.02 0.00 0.04 0.04 9 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 10 1 -0.22 0.43 0.14 0.16 -0.30 -0.08 0.05 -0.10 -0.04 11 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 12 1 -0.22 -0.43 0.14 0.16 0.30 -0.08 0.05 0.10 -0.04 13 1 0.24 -0.02 0.02 0.15 0.02 0.32 0.00 0.01 -0.09 14 1 0.24 0.02 0.02 0.15 -0.02 0.32 0.00 -0.01 -0.09 15 6 0.02 0.04 -0.03 0.02 -0.01 0.00 -0.05 -0.05 0.03 16 1 -0.04 0.23 -0.11 -0.07 0.23 -0.10 0.07 -0.18 0.08 17 6 0.02 -0.04 -0.03 0.02 0.01 0.00 -0.05 0.05 0.03 18 1 -0.04 -0.23 -0.11 -0.07 -0.23 -0.10 0.07 0.18 0.08 19 8 -0.02 -0.01 0.04 -0.01 -0.01 0.01 0.11 0.00 -0.02 20 8 -0.02 0.01 0.04 -0.01 0.01 0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 -0.01 0.00 -0.03 -0.21 0.00 -0.04 22 1 0.29 0.00 -0.12 0.09 0.00 -0.04 0.49 0.00 -0.13 23 1 -0.11 0.00 0.26 -0.04 0.00 0.09 -0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3868 1219.2548 1268.6865 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3828 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 2 6 -0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.01 3 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 0.01 4 6 0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 5 1 0.01 -0.02 0.05 0.01 0.01 -0.01 -0.04 0.39 -0.10 6 1 0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 0.13 7 1 0.01 0.02 0.05 -0.01 0.01 0.01 0.04 0.39 0.10 8 1 0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 -0.13 9 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 -0.13 0.21 0.02 0.00 0.00 0.00 0.02 0.02 -0.01 11 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 12 1 -0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 13 1 -0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 -0.06 14 1 -0.20 0.03 0.31 0.00 0.00 0.04 0.34 -0.01 0.06 15 6 0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 16 1 -0.06 0.05 -0.02 0.02 -0.07 0.03 -0.05 -0.15 0.03 17 6 0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 18 1 -0.06 -0.05 -0.02 -0.02 -0.07 -0.03 0.05 -0.15 -0.03 19 8 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 21 6 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 0.01 0.00 23 1 -0.03 0.00 0.05 0.00 0.71 0.00 0.00 -0.03 0.00 37 38 39 A A A Frequencies -- 1289.1732 1303.4489 1326.1223 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0144 0.5971 0.2785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.01 0.02 -0.09 0.01 0.01 0.01 2 6 0.11 0.02 -0.02 0.02 0.00 0.11 0.08 0.01 -0.01 3 6 0.11 -0.02 -0.02 -0.02 0.00 -0.11 -0.08 0.01 0.01 4 6 -0.04 0.02 0.01 -0.01 0.02 0.09 -0.01 0.01 -0.01 5 1 0.03 0.30 -0.31 -0.03 -0.10 0.05 0.00 0.21 -0.11 6 1 0.00 -0.10 0.15 0.02 -0.27 0.17 -0.01 -0.23 0.15 7 1 0.03 -0.30 -0.31 0.03 -0.10 -0.05 0.00 0.21 0.11 8 1 0.00 0.10 0.15 -0.02 -0.27 -0.17 0.01 -0.23 -0.15 9 6 -0.03 0.03 0.00 0.01 0.02 -0.01 -0.02 -0.03 0.00 10 1 -0.08 0.14 0.07 0.04 -0.04 -0.02 -0.11 0.13 0.05 11 6 -0.03 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.03 0.00 12 1 -0.08 -0.14 0.07 -0.04 -0.04 0.02 0.11 0.13 -0.05 13 1 -0.27 -0.03 0.08 -0.04 -0.02 0.53 0.33 0.02 -0.14 14 1 -0.27 0.03 0.08 0.04 -0.02 -0.53 -0.33 0.02 0.14 15 6 -0.02 0.06 0.02 0.05 -0.02 0.06 -0.01 -0.03 0.02 16 1 -0.19 -0.29 0.16 -0.11 0.23 -0.04 0.33 0.26 -0.09 17 6 -0.02 -0.06 0.02 -0.05 -0.02 -0.06 0.01 -0.03 -0.02 18 1 -0.19 0.29 0.16 0.11 0.23 0.04 -0.33 0.26 0.09 19 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 20 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 40 41 42 A A A Frequencies -- 1338.2107 1348.1801 1372.8875 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 2 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 3 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 4 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 5 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 6 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 7 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 8 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 9 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 10 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 11 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 12 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 13 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 14 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 15 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 16 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 17 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 19 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 20 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 43 44 45 A A A Frequencies -- 1379.6297 1394.4740 1397.2944 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2746 0.2830 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 2 6 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 4 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 5 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 6 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 7 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 -0.03 0.11 0.15 8 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 0.01 0.14 0.19 9 6 0.00 0.01 0.00 0.07 -0.03 -0.04 -0.01 0.01 0.01 10 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 11 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 12 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 13 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 14 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 15 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 16 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 17 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 18 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 19 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 20 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5438 1458.0967 1523.1328 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 2 6 -0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 5 1 0.01 0.16 -0.11 0.00 0.01 -0.01 -0.32 0.24 0.28 6 1 0.01 0.16 -0.11 0.00 0.01 0.00 0.29 0.27 0.32 7 1 -0.01 0.16 0.11 0.00 0.01 0.01 0.32 0.24 -0.28 8 1 -0.01 0.16 0.11 0.00 0.01 0.00 -0.29 0.27 -0.32 9 6 0.08 -0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.20 0.42 0.11 0.01 -0.02 0.00 0.01 -0.01 0.00 11 6 -0.08 -0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 12 1 0.20 0.42 -0.11 -0.01 -0.02 0.00 -0.01 -0.01 0.00 13 1 -0.05 0.05 0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 14 1 0.05 0.05 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 15 6 0.05 -0.04 0.03 0.05 0.02 -0.01 0.00 0.00 0.00 16 1 -0.35 0.20 -0.07 -0.18 -0.08 0.03 0.01 0.00 0.00 17 6 -0.05 -0.04 -0.03 -0.05 0.02 0.01 0.00 0.00 0.00 18 1 0.35 0.20 0.07 0.18 -0.08 -0.03 -0.01 0.00 0.00 19 8 0.00 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9180 1590.5932 1688.6076 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4809 4.9314 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 5 1 0.32 -0.24 -0.27 -0.05 0.03 0.04 -0.04 0.00 0.05 6 1 -0.29 -0.26 -0.31 0.05 0.05 0.04 0.04 0.01 0.06 7 1 0.32 0.24 -0.27 -0.05 -0.03 0.04 -0.04 0.00 0.05 8 1 -0.29 0.26 -0.31 0.05 -0.05 0.04 0.04 -0.01 0.06 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 0.02 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 13 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 -0.13 14 1 0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 15 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 16 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 18 1 0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 -0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 -0.11 0.00 0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 -0.02 0.00 0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3940 3066.3901 3068.2524 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8762 6.0787 IR Inten -- 101.8207 16.5041 90.0604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 -0.02 -0.01 -0.01 6 1 -0.01 0.00 0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.40 -0.17 0.26 -0.02 0.01 -0.01 8 1 -0.01 0.00 0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 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 0.12 0.00 0.00 -0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.00 -0.01 -0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 1 0.00 0.01 -0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.4912 3076.0716 3087.0916 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7476 33.7059 75.0269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 2 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 5 1 -0.06 -0.03 -0.04 0.38 0.16 0.24 0.09 0.04 0.06 6 1 0.06 -0.02 -0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 7 1 0.06 -0.03 0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 8 1 -0.06 -0.02 0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 14 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 15 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 -0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8728 3099.6147 3100.3856 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2335 0.1996 5.4784 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 2 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 5 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 6 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 7 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 8 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 0.11 0.04 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 13 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 14 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 18 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0283 3183.2214 3205.5120 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4640 8.3747 31.6062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 10 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 11 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 12 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 14 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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 -- 897.208871528.161321667.69574 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 525834.2 (Joules/Mol) 125.67738 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.67 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 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 1534.70 1571.99 1607.84 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.45 2217.03 2288.51 2429.53 4290.99 4411.85 4414.53 4422.06 4425.78 4441.63 4454.26 4459.65 4460.76 4487.58 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= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.786 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 17.603 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 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 0.848421D-77 -77.071389 -177.463430 Total V=0 0.112374D+16 15.050665 34.655436 Vib (Bot) 0.212616D-90 -90.672404 -208.780926 Vib (Bot) 1 0.187408D+01 0.272787 0.628116 Vib (Bot) 2 0.126664D+01 0.102653 0.236367 Vib (Bot) 3 0.829867D+00 -0.080992 -0.186490 Vib (Bot) 4 0.779292D+00 -0.108300 -0.249369 Vib (Bot) 5 0.527224D+00 -0.278005 -0.640129 Vib (Bot) 6 0.497320D+00 -0.303364 -0.698521 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799543 Vib (Bot) 8 0.339252D+00 -0.469477 -1.081012 Vib (Bot) 9 0.259569D+00 -0.585746 -1.348731 Vib (V=0) 0.281611D+02 1.449649 3.337940 Vib (V=0) 1 0.243963D+01 0.387324 0.891846 Vib (V=0) 2 0.186175D+01 0.269922 0.621519 Vib (V=0) 3 0.146885D+01 0.166979 0.384483 Vib (V=0) 4 0.142590D+01 0.154090 0.354805 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120521D+01 0.081064 0.186658 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 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 0.541298D+06 5.733436 13.201725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002496 -0.000059202 0.000022595 2 6 0.000071176 -0.000032420 -0.000026838 3 6 0.000071447 0.000033196 -0.000026149 4 6 0.000003101 0.000059278 0.000021362 5 1 -0.000010289 0.000010544 0.000020168 6 1 0.000043423 0.000008658 -0.000010288 7 1 -0.000010343 -0.000010873 0.000020296 8 1 0.000043390 -0.000008769 -0.000009658 9 6 -0.000069159 0.000046216 0.000038328 10 1 -0.000000682 0.000008849 -0.000004566 11 6 -0.000069509 -0.000046106 0.000038281 12 1 -0.000000526 -0.000008824 -0.000004491 13 1 -0.000000162 0.000013253 0.000003636 14 1 -0.000000246 -0.000013358 0.000003756 15 6 -0.000053341 -0.000088059 -0.000018860 16 1 -0.000019157 0.000013485 0.000027793 17 6 -0.000051485 0.000087209 -0.000020484 18 1 -0.000019812 -0.000014255 0.000027400 19 8 0.000072123 0.000089756 -0.000082016 20 8 0.000071835 -0.000088197 -0.000085466 21 6 -0.000227614 -0.000000420 0.000207425 22 1 0.000059644 0.000000585 -0.000115986 23 1 0.000093688 -0.000000545 -0.000026237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227614 RMS 0.000057777 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109624 RMS 0.000024738 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 0.09872 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 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052585 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R2 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R3 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R4 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R5 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R8 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R9 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R15 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R18 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R19 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R20 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R21 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R22 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 A1 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A2 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A3 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A4 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A5 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A6 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A7 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A8 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A9 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A10 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A11 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A14 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A15 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A16 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A17 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A18 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A21 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A22 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A23 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A24 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A25 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A26 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A27 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A28 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A29 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A30 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A31 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A32 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A33 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A34 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A35 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A36 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A37 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A38 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A39 1.98786 0.00001 0.00000 0.00039 0.00039 1.98825 A40 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A42 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A43 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A44 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A45 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A47 1.90357 -0.00001 0.00000 -0.00015 -0.00015 1.90341 A48 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A49 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A50 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D2 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D3 1.05257 0.00001 0.00000 -0.00001 -0.00001 1.05257 D4 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D5 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D6 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D7 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D8 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D9 -1.07839 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09987 0.00001 0.00000 0.00011 0.00011 2.09998 D12 -2.10575 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D13 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 0.00000 -0.00017 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0.00000 0.00002 0.00002 0.95636 D35 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D36 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D37 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D38 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D39 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D40 -1.05258 -0.00001 0.00000 0.00001 0.00001 -1.05257 D41 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D42 1.07837 0.00001 0.00000 0.00024 0.00024 1.07862 D43 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D44 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11839 D45 3.13292 0.00000 0.00000 0.00012 0.00012 3.13305 D46 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D47 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D48 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D49 -3.08300 -0.00001 0.00000 -0.00028 -0.00028 -3.08327 D50 1.05301 -0.00001 0.00000 -0.00011 -0.00011 1.05290 D51 -0.99107 -0.00002 0.00000 -0.00027 -0.00027 -0.99134 D52 1.17201 -0.00001 0.00000 -0.00033 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1.89050 -0.00001 0.00000 -0.00132 -0.00132 1.88918 D72 -2.27787 0.00000 0.00000 -0.00124 -0.00124 -2.27911 D73 -0.19962 0.00000 0.00000 -0.00138 -0.00138 -0.20101 D74 -1.89041 0.00001 0.00000 0.00123 0.00123 -1.88918 D75 0.19973 0.00000 0.00000 0.00128 0.00128 0.20101 D76 2.27798 0.00000 0.00000 0.00114 0.00114 2.27911 D77 -0.33351 0.00001 0.00000 -0.00220 -0.00220 -0.33571 D78 1.78124 -0.00004 0.00000 -0.00262 -0.00262 1.77862 D79 -2.40329 0.00002 0.00000 -0.00176 -0.00176 -2.40504 D80 0.33347 0.00000 0.00000 0.00224 0.00224 0.33571 D81 -1.78130 0.00004 0.00000 0.00268 0.00268 -1.77862 D82 2.40323 -0.00002 0.00000 0.00181 0.00181 2.40504 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 19:40:51 2018.