Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1656. 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 24-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\exo product minimise d B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69336 -0.77178 1.42442 C 0.79286 -1.30238 -0.02926 C 0.79317 1.30236 -0.0298 C 0.69358 0.77233 1.42415 H -0.22539 -1.16635 1.8943 H 1.5399 -1.15903 2.0172 H -0.22515 1.16729 1.89378 H 1.54014 1.15958 2.01685 C -0.41768 -0.77884 -0.85061 H -0.45562 -1.23103 -1.86011 C -0.41765 0.77876 -0.85073 H -0.45583 1.23076 -1.8603 H 0.81889 2.40915 -0.04108 H 0.8183 -2.4092 -0.04005 C 2.02136 0.67075 -0.65926 H 2.80157 1.30794 -1.04361 C 2.02134 -0.67131 -0.65877 H 2.80175 -1.30883 -1.04213 O -1.67509 1.15779 -0.25119 O -1.67532 -1.15777 -0.25144 C -2.29474 0.00003 0.33628 H -3.34959 0.00017 0.02646 H -2.11918 -0.00015 1.42123 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) 1.5441 estimate D2E/DX2 ! ! R3 R(1,5) 1.1048 estimate D2E/DX2 ! ! R4 R(1,6) 1.1036 estimate D2E/DX2 ! ! R5 R(2,9) 1.5537 estimate D2E/DX2 ! ! R6 R(2,14) 1.1072 estimate D2E/DX2 ! ! R7 R(2,17) 1.5178 estimate D2E/DX2 ! ! R8 R(3,4) 1.5507 estimate D2E/DX2 ! ! R9 R(3,11) 1.5538 estimate D2E/DX2 ! ! R10 R(3,13) 1.1072 estimate D2E/DX2 ! ! R11 R(3,15) 1.5178 estimate D2E/DX2 ! ! R12 R(4,7) 1.1048 estimate D2E/DX2 ! ! R13 R(4,8) 1.1036 estimate D2E/DX2 ! ! R14 R(9,10) 1.1068 estimate D2E/DX2 ! ! R15 R(9,11) 1.5576 estimate D2E/DX2 ! ! R16 R(9,20) 1.4437 estimate D2E/DX2 ! ! R17 R(11,12) 1.1068 estimate D2E/DX2 ! ! R18 R(11,19) 1.4437 estimate D2E/DX2 ! ! R19 R(15,16) 1.0782 estimate D2E/DX2 ! ! R20 R(15,17) 1.3421 estimate D2E/DX2 ! ! R21 R(17,18) 1.0782 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) 1.0994 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.2603 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.526 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.9369 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.5408 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.5068 estimate D2E/DX2 ! ! A7 A(1,2,9) 109.2849 estimate D2E/DX2 ! ! A8 A(1,2,14) 110.6516 estimate D2E/DX2 ! ! A9 A(1,2,17) 107.3663 estimate D2E/DX2 ! ! A10 A(9,2,14) 110.4627 estimate D2E/DX2 ! ! A11 A(9,2,17) 105.7387 estimate D2E/DX2 ! ! A12 A(14,2,17) 113.1417 estimate D2E/DX2 ! ! A13 A(4,3,11) 109.2777 estimate D2E/DX2 ! ! A14 A(4,3,13) 110.6542 estimate D2E/DX2 ! ! A15 A(4,3,15) 107.3723 estimate D2E/DX2 ! ! A16 A(11,3,13) 110.463 estimate D2E/DX2 ! ! A17 A(11,3,15) 105.7384 estimate D2E/DX2 ! ! A18 A(13,3,15) 113.14 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.9968 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.9342 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.5435 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.2542 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.5325 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.5081 estimate D2E/DX2 ! ! A25 A(2,9,10) 111.789 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.6928 estimate D2E/DX2 ! ! A27 A(2,9,20) 111.7692 estimate D2E/DX2 ! ! A28 A(10,9,11) 114.1103 estimate D2E/DX2 ! ! A29 A(10,9,20) 103.9718 estimate D2E/DX2 ! ! A30 A(11,9,20) 105.22 estimate D2E/DX2 ! ! A31 A(3,11,9) 109.6922 estimate D2E/DX2 ! ! A32 A(3,11,12) 111.7901 estimate D2E/DX2 ! ! A33 A(3,11,19) 111.7688 estimate D2E/DX2 ! ! A34 A(9,11,12) 114.1075 estimate D2E/DX2 ! ! A35 A(9,11,19) 105.2178 estimate D2E/DX2 ! ! A36 A(12,11,19) 103.9768 estimate D2E/DX2 ! ! A37 A(3,15,16) 119.1758 estimate D2E/DX2 ! ! A38 A(3,15,17) 114.581 estimate D2E/DX2 ! ! A39 A(16,15,17) 126.2369 estimate D2E/DX2 ! ! A40 A(2,17,15) 114.5787 estimate D2E/DX2 ! ! A41 A(2,17,18) 119.1755 estimate D2E/DX2 ! ! A42 A(15,17,18) 126.2392 estimate D2E/DX2 ! ! A43 A(11,19,21) 109.4791 estimate D2E/DX2 ! ! A44 A(9,20,21) 109.4747 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.182 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.3435 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.5399 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.3427 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.5345 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5596 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -59.5213 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 178.629 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 54.7166 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 62.4829 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -59.3668 estimate D2E/DX2 ! ! D6 D(5,1,2,17) 176.7209 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 178.7945 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 56.9448 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -66.9676 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0029 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.9955 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -121.0834 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.0003 estimate D2E/DX2 ! ! D14 D(5,1,4,7) -0.0076 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 117.9135 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 121.0804 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -117.927 estimate D2E/DX2 ! ! D18 D(6,1,4,8) -0.0059 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -173.063 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 59.3238 estimate D2E/DX2 ! ! D21 D(1,2,9,20) -56.9829 estimate D2E/DX2 ! ! D22 D(14,2,9,10) -51.0996 estimate D2E/DX2 ! ! D23 D(14,2,9,11) -178.7127 estimate D2E/DX2 ! ! D24 D(14,2,9,20) 64.9805 estimate D2E/DX2 ! ! D25 D(17,2,9,10) 71.6502 estimate D2E/DX2 ! ! D26 D(17,2,9,11) -55.9629 estimate D2E/DX2 ! ! D27 D(17,2,9,20) -172.2697 estimate D2E/DX2 ! ! D28 D(1,2,17,15) -57.5286 estimate D2E/DX2 ! ! D29 D(1,2,17,18) 121.595 estimate D2E/DX2 ! ! D30 D(9,2,17,15) 59.0646 estimate D2E/DX2 ! ! D31 D(9,2,17,18) -121.8118 estimate D2E/DX2 ! ! D32 D(14,2,17,15) -179.9082 estimate D2E/DX2 ! ! D33 D(14,2,17,18) -0.7846 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 59.5219 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -62.474 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -178.7874 estimate D2E/DX2 ! ! D37 D(13,3,4,1) -178.631 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 59.3731 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -56.9404 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -54.7151 estimate D2E/DX2 ! ! D41 D(15,3,4,7) -176.711 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 66.9755 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -59.3465 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 173.0436 estimate D2E/DX2 ! ! D45 D(4,3,11,19) 56.9568 estimate D2E/DX2 ! ! D46 D(13,3,11,9) 178.6913 estimate D2E/DX2 ! ! D47 D(13,3,11,12) 51.0814 estimate D2E/DX2 ! ! D48 D(13,3,11,19) -65.0054 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 55.9435 estimate D2E/DX2 ! ! D50 D(15,3,11,12) -71.6664 estimate D2E/DX2 ! ! D51 D(15,3,11,19) 172.2468 estimate D2E/DX2 ! ! D52 D(4,3,15,16) -121.6405 estimate D2E/DX2 ! ! D53 D(4,3,15,17) 57.4984 estimate D2E/DX2 ! ! D54 D(11,3,15,16) 121.772 estimate D2E/DX2 ! ! D55 D(11,3,15,17) -59.0891 estimate D2E/DX2 ! ! D56 D(13,3,15,16) 0.7455 estimate D2E/DX2 ! ! D57 D(13,3,15,17) 179.8844 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0166 estimate D2E/DX2 ! ! D59 D(2,9,11,12) 126.3222 estimate D2E/DX2 ! ! D60 D(2,9,11,19) -120.3526 estimate D2E/DX2 ! ! D61 D(10,9,11,3) -126.2901 estimate D2E/DX2 ! ! D62 D(10,9,11,12) 0.0154 estimate D2E/DX2 ! ! D63 D(10,9,11,19) 113.3407 estimate D2E/DX2 ! ! D64 D(20,9,11,3) 120.3879 estimate D2E/DX2 ! ! D65 D(20,9,11,12) -113.3066 estimate D2E/DX2 ! ! D66 D(20,9,11,19) 0.0187 estimate D2E/DX2 ! ! D67 D(2,9,20,21) 107.7578 estimate D2E/DX2 ! ! D68 D(10,9,20,21) -131.4958 estimate D2E/DX2 ! ! D69 D(11,9,20,21) -11.2346 estimate D2E/DX2 ! ! D70 D(3,11,19,21) -107.7859 estimate D2E/DX2 ! ! D71 D(9,11,19,21) 11.2042 estimate D2E/DX2 ! ! D72 D(12,11,19,21) 131.4635 estimate D2E/DX2 ! ! D73 D(3,15,17,2) 0.0205 estimate D2E/DX2 ! ! D74 D(3,15,17,18) -179.0307 estimate D2E/DX2 ! ! D75 D(16,15,17,2) 179.0884 estimate D2E/DX2 ! ! D76 D(16,15,17,18) 0.0372 estimate D2E/DX2 ! ! D77 D(11,19,21,20) -18.4336 estimate D2E/DX2 ! ! D78 D(11,19,21,22) -133.4855 estimate D2E/DX2 ! ! D79 D(11,19,21,23) 100.3251 estimate D2E/DX2 ! ! D80 D(9,20,21,19) 18.446 estimate D2E/DX2 ! ! D81 D(9,20,21,22) 133.4983 estimate D2E/DX2 ! ! D82 D(9,20,21,23) -100.3162 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 0.693356 -0.771779 1.424423 2 6 0 0.792860 -1.302381 -0.029256 3 6 0 0.793166 1.302357 -0.029799 4 6 0 0.693577 0.772328 1.424146 5 1 0 -0.225390 -1.166349 1.894299 6 1 0 1.539900 -1.159028 2.017200 7 1 0 -0.225149 1.167287 1.893775 8 1 0 1.540135 1.159584 2.016846 9 6 0 -0.417684 -0.778836 -0.850609 10 1 0 -0.455620 -1.231034 -1.860109 11 6 0 -0.417647 0.778761 -0.850727 12 1 0 -0.455834 1.230758 -1.860301 13 1 0 0.818892 2.409152 -0.041081 14 1 0 0.818301 -2.409199 -0.040054 15 6 0 2.021355 0.670753 -0.659264 16 1 0 2.801566 1.307935 -1.043611 17 6 0 2.021337 -0.671315 -0.658770 18 1 0 2.801751 -1.308832 -1.042127 19 8 0 -1.675091 1.157790 -0.251194 20 8 0 -1.675318 -1.157767 -0.251441 21 6 0 -2.294738 0.000033 0.336279 22 1 0 -3.349590 0.000166 0.026455 23 1 0 -2.119181 -0.000154 1.421233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550684 0.000000 3 C 2.535106 2.604738 0.000000 4 C 1.544107 2.535083 1.550743 0.000000 5 H 1.104791 2.180688 3.291523 2.196364 0.000000 6 H 1.103623 2.183254 3.287283 2.190459 1.769578 7 H 2.196343 3.291451 2.180676 1.104809 2.333636 8 H 2.190471 3.287282 2.183369 1.103595 2.922681 9 C 2.531843 1.553750 2.543866 2.969094 2.778789 10 H 3.509873 2.217164 3.365646 4.015027 3.762017 11 C 2.968974 2.543874 1.553752 2.531779 3.369805 12 H 4.014997 3.365822 2.217176 3.509829 4.460521 13 H 3.504538 3.711643 1.107151 2.200406 4.197670 14 H 2.200329 1.107163 3.711656 3.504504 2.525013 15 C 2.861159 2.408187 1.517761 2.472632 3.865681 16 H 3.854991 3.446384 2.249782 3.289425 4.890385 17 C 2.472513 1.517790 2.408192 2.861046 3.436714 18 H 3.289016 2.249798 3.446379 3.854623 4.219773 19 O 3.484318 3.491773 2.482380 2.926762 3.479425 20 O 2.927135 2.482375 3.492099 3.484899 2.589704 21 C 3.272378 3.370929 3.371233 3.272602 2.840788 22 H 4.346910 4.342767 4.342960 4.347066 3.822333 23 H 2.916467 3.504240 3.504825 2.916908 2.273818 6 7 8 9 10 6 H 0.000000 7 H 2.922734 0.000000 8 H 2.318612 1.769586 0.000000 9 C 3.492995 3.369883 3.976534 0.000000 10 H 4.361285 4.460573 4.972813 1.106803 0.000000 11 C 3.976433 2.778542 3.492980 1.557597 2.249349 12 H 4.972831 3.761693 4.361334 2.249311 2.461792 13 H 4.181899 2.525058 2.513300 3.513933 4.264294 14 H 2.513152 4.197587 4.181877 2.200623 2.514666 15 C 3.277706 3.436763 2.762625 2.843735 3.345777 16 H 4.128713 4.220074 3.313550 3.841280 4.209785 17 C 2.762329 3.865572 3.277601 2.448916 2.809238 18 H 3.312732 4.890073 4.128204 3.268385 3.359407 19 O 4.566117 2.589076 3.934678 2.385559 3.127651 20 O 3.935017 3.480060 4.566660 1.443688 2.020110 21 C 4.344348 2.841034 4.344550 2.353438 3.118013 22 H 5.404989 3.822458 5.405120 3.157873 3.667430 23 H 3.884204 2.274549 3.884629 2.943247 3.879395 11 12 13 14 15 11 C 0.000000 12 H 1.106797 0.000000 13 H 2.200620 2.514578 0.000000 14 H 3.513950 4.264505 4.818351 0.000000 15 C 2.448889 2.809371 2.202294 3.364054 0.000000 16 H 3.268113 3.359107 2.479666 4.330999 1.078171 17 C 2.843979 3.346332 3.364029 2.202350 1.342068 18 H 3.841771 4.210794 4.330962 2.479724 2.162026 19 O 1.443699 2.020183 2.798215 4.357178 3.750659 20 O 2.385586 3.127399 4.357551 2.798017 4.144297 21 C 2.353480 3.117886 3.954864 3.954369 4.479914 22 H 3.157839 3.667155 4.814978 4.814642 5.455910 23 H 2.943421 3.879476 4.071289 4.070339 4.682160 16 17 18 19 20 16 H 0.000000 17 C 2.162011 0.000000 18 H 2.616767 1.078164 0.000000 19 O 4.548728 4.144313 5.172226 0.000000 20 O 5.172012 3.750708 4.548863 2.315558 0.000000 21 C 5.439395 4.479881 5.439424 1.438572 1.438610 22 H 6.379030 5.455940 6.379212 2.054539 2.054562 23 H 5.656882 4.681961 5.656532 2.082081 2.082047 21 22 23 21 C 0.000000 22 H 1.099411 0.000000 23 H 1.099065 1.859922 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 -0.693356 0.771779 1.424423 2 6 0 -0.792860 1.302381 -0.029255 3 6 0 -0.793166 -1.302357 -0.029799 4 6 0 -0.693577 -0.772328 1.424146 5 1 0 0.225390 1.166349 1.894299 6 1 0 -1.539900 1.159028 2.017200 7 1 0 0.225149 -1.167287 1.893775 8 1 0 -1.540135 -1.159584 2.016846 9 6 0 0.417684 0.778836 -0.850609 10 1 0 0.455620 1.231034 -1.860109 11 6 0 0.417647 -0.778761 -0.850726 12 1 0 0.455834 -1.230758 -1.860301 13 1 0 -0.818892 -2.409152 -0.041081 14 1 0 -0.818301 2.409199 -0.040054 15 6 0 -2.021355 -0.670753 -0.659264 16 1 0 -2.801566 -1.307935 -1.043611 17 6 0 -2.021337 0.671315 -0.658770 18 1 0 -2.801751 1.308832 -1.042127 19 8 0 1.675091 -1.157790 -0.251194 20 8 0 1.675318 1.157767 -0.251441 21 6 0 2.294738 -0.000033 0.336279 22 1 0 3.349590 -0.000166 0.026455 23 1 0 2.119181 0.000154 1.421233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948830 1.1849097 1.0821719 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.310252612638 1.458451134460 2.691769198921 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 -1.310252612638 1.458451134460 2.691769198921 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 -1.310252612638 1.458451134460 2.691769198921 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.310252612638 1.458451134460 2.691769198921 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.498288846915 2.461142504133 -0.055284881267 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 -1.498288846915 2.461142504133 -0.055284881267 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 -1.498288846915 2.461142504133 -0.055284881267 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.498288846915 2.461142504133 -0.055284881267 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.498866710274 -2.461098718123 -0.056311399400 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 -1.498866710274 -2.461098718123 -0.056311399400 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 -1.498866710274 -2.461098718123 -0.056311399400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.498866710274 -2.461098718123 -0.056311399400 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.310671359426 -1.459487931953 2.691245631399 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 -1.310671359426 -1.459487931953 2.691245631399 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 -1.310671359426 -1.459487931953 2.691245631399 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.310671359426 -1.459487931953 2.691245631399 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.425925543577 2.204080354402 3.579707175789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.425925543577 2.204080354402 3.579707175789 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.909988950378 2.190244783927 3.811956104891 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 -2.909988950378 2.190244783927 3.811956104891 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.425470531731 -2.205853354228 3.578716449069 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 0.425470531731 -2.205853354228 3.578716449069 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.910433625399 -2.191296243091 3.811286971764 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 -2.910433625399 -2.191296243091 3.811286971764 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 0.789308653362 1.471786117489 -1.607417997863 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 0.789308653362 1.471786117489 -1.607417997863 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 0.789308653362 1.471786117489 -1.607417997863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 0.789308653362 1.471786117489 -1.607417997863 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.860996340874 2.326318044845 -3.515096037682 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 0.860996340874 2.326318044845 -3.515096037682 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 0.789239316915 -1.471645033203 -1.607640097375 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 0.789239316915 -1.471645033203 -1.607640097375 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 0.789239316915 -1.471645033203 -1.607640097375 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 0.789239316915 -1.471645033203 -1.607640097375 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.861402042392 -2.325794914743 -3.515459696579 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 0.861402042392 -2.325794914743 -3.515459696579 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.547481182861 -4.552637794282 -0.077631724268 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 -1.547481182861 -4.552637794282 -0.077631724268 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.546364574075 4.552726310189 -0.075691920393 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 -1.546364574075 4.552726310189 -0.075691920393 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.819807407548 -1.267538884580 -1.245828502144 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 -3.819807407548 -1.267538884580 -1.245828502144 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 -3.819807407548 -1.267538884580 -1.245828502144 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.819807407548 -1.267538884580 -1.245828502144 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.294192618878 -2.471639059383 -1.972138883167 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 -5.294192618878 -2.471639059383 -1.972138883167 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.819773806154 1.268601293445 -1.244893975879 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 -3.819773806154 1.268601293445 -1.244893975879 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 -3.819773806154 1.268601293445 -1.244893975879 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.819773806154 1.268601293445 -1.244893975879 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.294542951183 2.473333489553 -1.969333717004 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 -5.294542951183 2.473333489553 -1.969333717004 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.165463688033 -2.187906457298 -0.474687184309 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 3.165463688033 -2.187906457298 -0.474687184309 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 3.165463688033 -2.187906457298 -0.474687184309 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.165463688033 -2.187906457298 -0.474687184309 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.165892300377 2.187863062651 -0.475154230123 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 3.165892300377 2.187863062651 -0.475154230123 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 3.165892300377 2.187863062651 -0.475154230123 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.165892300377 2.187863062651 -0.475154230123 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.336426195268 -0.000062459668 0.635475801669 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 4.336426195268 -0.000062459668 0.635475801669 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 4.336426195268 -0.000062459668 0.635475801669 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.336426195268 -0.000062459668 0.635475801669 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.329808455268 -0.000314229503 0.049992876534 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 6.329808455268 -0.000314229503 0.049992876534 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.004672546112 0.000291637484 2.685741048146 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 4.004672546112 0.000291637484 2.685741048146 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 675.1406016257 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) = -500.580167757 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 -19.14763 -10.27743 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19395 -10.19392 -10.18545 -10.18462 -10.18384 Alpha occ. eigenvalues -- -10.18365 -1.06642 -0.98008 -0.86153 -0.74916 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63808 -0.61420 -0.59071 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50803 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44842 -0.43075 -0.42884 -0.40657 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38515 -0.37263 -0.35263 -0.32932 Alpha occ. eigenvalues -- -0.32199 -0.30264 -0.30189 -0.26083 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07741 0.09618 0.10964 0.12296 Alpha virt. eigenvalues -- 0.13060 0.13838 0.14129 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19825 0.20077 0.21004 Alpha virt. eigenvalues -- 0.21294 0.22476 0.22575 0.24148 0.24394 Alpha virt. eigenvalues -- 0.25303 0.27978 0.31429 0.34447 0.39524 Alpha virt. eigenvalues -- 0.42258 0.48624 0.49998 0.51478 0.53131 Alpha virt. eigenvalues -- 0.54808 0.55663 0.56266 0.59283 0.59885 Alpha virt. eigenvalues -- 0.60434 0.62276 0.63956 0.64068 0.66158 Alpha virt. eigenvalues -- 0.67635 0.67881 0.71029 0.71287 0.76817 Alpha virt. eigenvalues -- 0.79118 0.80527 0.80982 0.82929 0.83012 Alpha virt. eigenvalues -- 0.83962 0.84421 0.85292 0.85982 0.86573 Alpha virt. eigenvalues -- 0.88000 0.89806 0.91347 0.91365 0.93353 Alpha virt. eigenvalues -- 0.93759 0.94215 0.96162 1.03116 1.03662 Alpha virt. eigenvalues -- 1.07404 1.10335 1.11332 1.16169 1.17373 Alpha virt. eigenvalues -- 1.20413 1.22200 1.25958 1.30556 1.33190 Alpha virt. eigenvalues -- 1.37709 1.39370 1.49003 1.49432 1.53750 Alpha virt. eigenvalues -- 1.58187 1.58970 1.63598 1.64061 1.67746 Alpha virt. eigenvalues -- 1.69807 1.71824 1.73117 1.76148 1.77610 Alpha virt. eigenvalues -- 1.79276 1.82334 1.82691 1.86582 1.89712 Alpha virt. eigenvalues -- 1.92387 1.93224 1.96641 1.99086 2.00907 Alpha virt. eigenvalues -- 2.02535 2.04852 2.05062 2.07266 2.10165 Alpha virt. eigenvalues -- 2.11854 2.12480 2.18820 2.19884 2.20279 Alpha virt. eigenvalues -- 2.23598 2.25155 2.30640 2.35088 2.37164 Alpha virt. eigenvalues -- 2.38496 2.40629 2.42828 2.43777 2.44724 Alpha virt. eigenvalues -- 2.47306 2.53459 2.57487 2.60872 2.66173 Alpha virt. eigenvalues -- 2.66690 2.69715 2.69734 2.73106 2.77433 Alpha virt. eigenvalues -- 2.78662 2.82347 2.87193 2.89515 2.91329 Alpha virt. eigenvalues -- 2.99834 3.15197 3.99748 4.17100 4.18459 Alpha virt. eigenvalues -- 4.26442 4.28146 4.41676 4.42832 4.55715 Alpha virt. eigenvalues -- 4.56500 4.70946 5.02847 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14763 -19.14763 -10.27743 -10.24072 -10.24054 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 2 2S -0.00004 -0.00006 -0.00014 -0.00020 -0.00046 3 2PX -0.00005 0.00003 -0.00011 -0.00012 -0.00014 4 2PY 0.00001 0.00002 0.00005 0.00005 -0.00005 5 2PZ 0.00003 -0.00003 0.00000 0.00015 0.00027 6 3S 0.00030 0.00030 0.00111 0.00005 0.00067 7 3PX 0.00023 0.00000 0.00034 0.00051 0.00153 8 3PY -0.00011 0.00007 0.00011 -0.00014 -0.00105 9 3PZ -0.00025 0.00004 -0.00055 -0.00020 -0.00027 10 4XX -0.00004 0.00000 -0.00009 -0.00006 -0.00011 11 4YY -0.00002 -0.00001 -0.00007 -0.00009 -0.00014 12 4ZZ -0.00002 -0.00001 -0.00001 -0.00006 -0.00017 13 4XY -0.00001 0.00000 0.00005 -0.00002 -0.00009 14 4XZ 0.00002 -0.00002 0.00002 -0.00004 -0.00006 15 4YZ 0.00001 0.00000 -0.00002 -0.00001 0.00008 16 2 C 1S 0.00000 0.00001 0.00006 0.00127 0.00124 17 2S -0.00001 0.00005 0.00022 -0.00022 -0.00062 18 2PX -0.00001 0.00006 0.00000 -0.00007 0.00024 19 2PY 0.00001 0.00000 -0.00004 0.00006 0.00006 20 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 21 3S -0.00042 0.00029 -0.00142 0.00322 0.00740 22 3PX 0.00007 -0.00032 -0.00033 0.00176 0.00267 23 3PY 0.00018 -0.00011 0.00080 -0.00062 -0.00254 24 3PZ -0.00009 -0.00024 -0.00060 -0.00052 -0.00022 25 4XX -0.00002 0.00000 0.00002 -0.00022 -0.00013 26 4YY -0.00002 0.00003 0.00004 -0.00012 -0.00024 27 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 28 4XY -0.00001 0.00003 0.00003 -0.00001 -0.00006 29 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 30 4YZ 0.00001 0.00000 0.00003 -0.00004 -0.00002 31 3 C 1S 0.00001 0.00000 0.00006 0.00131 -0.00121 32 2S 0.00003 0.00003 0.00022 -0.00024 0.00062 33 2PX 0.00005 0.00004 0.00000 -0.00007 -0.00024 34 2PY 0.00001 -0.00001 0.00004 -0.00006 0.00006 35 2PZ 0.00001 0.00001 0.00002 -0.00001 0.00026 36 3S 0.00051 -0.00004 -0.00141 0.00341 -0.00731 37 3PX -0.00026 -0.00021 -0.00033 0.00183 -0.00262 38 3PY 0.00021 -0.00003 -0.00080 0.00069 -0.00253 39 3PZ -0.00009 -0.00025 -0.00060 -0.00052 0.00020 40 4XX 0.00001 -0.00002 0.00002 -0.00022 0.00013 41 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 42 4ZZ 0.00002 0.00001 0.00004 -0.00024 0.00026 43 4XY -0.00003 -0.00002 -0.00003 0.00001 -0.00006 44 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00006 45 4YZ 0.00001 0.00000 -0.00003 0.00004 -0.00001 46 4 C 1S 0.00000 -0.00002 -0.00006 -0.00010 0.00017 47 2S 0.00000 -0.00007 -0.00014 -0.00021 0.00045 48 2PX 0.00005 -0.00001 -0.00011 -0.00012 0.00013 49 2PY -0.00001 -0.00003 -0.00005 -0.00005 -0.00005 50 2PZ -0.00004 0.00000 0.00000 0.00015 -0.00027 51 3S -0.00004 0.00042 0.00110 0.00007 -0.00067 52 3PX -0.00017 0.00014 0.00034 0.00055 -0.00152 53 3PY -0.00013 0.00001 -0.00011 0.00017 -0.00105 54 3PZ 0.00022 -0.00013 -0.00055 -0.00021 0.00026 55 4XX 0.00003 -0.00003 -0.00009 -0.00007 0.00011 56 4YY 0.00001 -0.00002 -0.00007 -0.00010 0.00014 57 4ZZ 0.00000 -0.00002 -0.00001 -0.00007 0.00016 58 4XY -0.00001 0.00000 -0.00005 0.00002 -0.00008 59 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00006 60 4YZ 0.00000 0.00000 0.00002 0.00001 0.00008 61 5 H 1S -0.00007 0.00005 -0.00009 -0.00001 -0.00017 62 2S 0.00003 -0.00020 -0.00021 -0.00037 -0.00046 63 6 H 1S 0.00003 -0.00003 0.00000 0.00002 0.00008 64 2S 0.00014 -0.00006 0.00018 0.00046 0.00094 65 7 H 1S 0.00008 0.00000 -0.00009 -0.00002 0.00017 66 2S -0.00015 -0.00013 -0.00021 -0.00039 0.00045 67 8 H 1S -0.00004 0.00000 0.00000 0.00003 -0.00008 68 2S -0.00014 0.00004 0.00018 0.00048 -0.00093 69 9 C 1S -0.00001 0.00000 -0.00018 0.69281 0.71190 70 2S -0.00003 0.00017 -0.00041 0.03453 0.03700 71 2PX -0.00016 0.00026 -0.00003 0.00036 0.00027 72 2PY -0.00006 0.00011 0.00015 -0.00010 0.00002 73 2PZ -0.00007 0.00011 -0.00002 0.00041 0.00054 74 3S 0.00113 -0.00169 0.00131 -0.01022 -0.02680 75 3PX 0.00093 -0.00101 0.00063 0.00027 0.00017 76 3PY 0.00011 -0.00042 -0.00045 -0.00079 0.00518 77 3PZ 0.00038 -0.00031 0.00087 -0.00151 -0.00541 78 4XX -0.00014 0.00019 0.00007 -0.00607 -0.00596 79 4YY -0.00008 0.00005 -0.00008 -0.00632 -0.00585 80 4ZZ -0.00003 0.00005 -0.00006 -0.00600 -0.00574 81 4XY -0.00003 0.00009 -0.00003 0.00005 -0.00001 82 4XZ -0.00005 0.00009 0.00013 0.00005 0.00002 83 4YZ -0.00001 0.00006 -0.00001 -0.00012 0.00002 84 10 H 1S -0.00005 0.00010 0.00004 -0.00019 0.00010 85 2S 0.00003 0.00008 0.00021 0.00146 0.00077 86 11 C 1S 0.00001 0.00000 -0.00018 0.71153 -0.69319 87 2S 0.00013 0.00011 -0.00041 0.03551 -0.03607 88 2PX 0.00029 0.00010 -0.00003 0.00037 -0.00026 89 2PY -0.00011 -0.00005 -0.00015 0.00010 0.00002 90 2PZ 0.00012 0.00004 -0.00002 0.00043 -0.00052 91 3S -0.00195 -0.00059 0.00131 -0.01093 0.02652 92 3PX -0.00136 -0.00019 0.00064 0.00028 -0.00017 93 3PY 0.00035 0.00026 0.00045 0.00065 0.00520 94 3PZ -0.00049 0.00001 0.00087 -0.00165 0.00537 95 4XX 0.00023 0.00006 0.00007 -0.00623 0.00580 96 4YY 0.00010 -0.00001 -0.00008 -0.00647 0.00568 97 4ZZ 0.00006 0.00002 -0.00006 -0.00615 0.00558 98 4XY -0.00008 -0.00005 0.00003 -0.00005 -0.00001 99 4XZ 0.00009 0.00004 0.00013 0.00005 -0.00002 100 4YZ -0.00004 -0.00004 0.00001 0.00012 0.00002 101 12 H 1S 0.00010 0.00005 0.00004 -0.00019 -0.00011 102 2S 0.00003 0.00008 0.00020 0.00148 -0.00073 103 13 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 104 2S 0.00004 0.00000 -0.00023 0.00015 -0.00026 105 14 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 106 2S -0.00003 0.00003 -0.00023 0.00015 0.00026 107 15 C 1S 0.00003 0.00001 -0.00002 -0.00009 0.00007 108 2S 0.00014 0.00005 -0.00008 -0.00022 0.00019 109 2PX 0.00003 0.00001 -0.00001 -0.00007 0.00009 110 2PY 0.00000 0.00002 -0.00005 -0.00001 -0.00004 111 2PZ 0.00000 -0.00001 0.00002 -0.00002 0.00011 112 3S -0.00113 -0.00010 0.00016 0.00057 0.00050 113 3PX -0.00064 -0.00004 0.00030 0.00022 0.00003 114 3PY -0.00025 0.00016 0.00027 -0.00010 0.00075 115 3PZ -0.00019 0.00002 0.00013 0.00006 0.00002 116 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4YY 0.00004 0.00001 -0.00002 -0.00006 0.00014 118 4ZZ 0.00006 0.00004 -0.00003 -0.00011 0.00011 119 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 120 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 121 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00003 122 16 H 1S -0.00001 0.00002 0.00003 0.00001 0.00002 123 2S -0.00017 0.00002 0.00016 -0.00001 0.00013 124 17 C 1S -0.00002 0.00003 -0.00002 -0.00009 -0.00008 125 2S -0.00008 0.00012 -0.00008 -0.00022 -0.00019 126 2PX -0.00002 0.00002 -0.00001 -0.00007 -0.00009 127 2PY -0.00001 -0.00001 0.00005 0.00002 -0.00004 128 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 129 3S 0.00081 -0.00080 0.00017 0.00057 -0.00048 130 3PX 0.00047 -0.00044 0.00031 0.00022 -0.00003 131 3PY -0.00029 0.00004 -0.00027 0.00009 0.00075 132 3PZ 0.00016 -0.00010 0.00013 0.00006 -0.00001 133 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 134 4YY -0.00002 0.00003 -0.00002 -0.00005 -0.00014 135 4ZZ -0.00003 0.00007 -0.00003 -0.00010 -0.00011 136 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 137 4XZ 0.00001 -0.00001 0.00002 -0.00005 -0.00007 138 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00003 139 18 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 140 2S 0.00015 -0.00009 0.00016 -0.00001 -0.00013 141 19 O 1S 0.89714 0.42499 -0.00010 -0.00008 0.00019 142 2S 0.02322 0.01105 -0.00013 -0.00016 0.00071 143 2PX -0.00028 -0.00013 -0.00009 0.00008 -0.00006 144 2PY 0.00073 0.00033 -0.00002 0.00000 0.00002 145 2PZ 0.00005 0.00004 -0.00006 0.00005 0.00000 146 3S 0.01186 0.00555 0.00191 0.00149 -0.00585 147 3PX -0.00038 -0.00007 0.00062 -0.00067 0.00167 148 3PY 0.00033 0.00029 0.00000 -0.00029 -0.00068 149 3PZ -0.00010 -0.00004 0.00039 -0.00031 0.00014 150 4XX -0.00745 -0.00350 -0.00024 -0.00037 0.00051 151 4YY -0.00746 -0.00358 -0.00052 -0.00007 0.00050 152 4ZZ -0.00742 -0.00350 -0.00009 -0.00022 0.00046 153 4XY -0.00001 0.00001 -0.00016 0.00007 -0.00007 154 4XZ -0.00002 -0.00004 -0.00016 -0.00022 0.00027 155 4YZ -0.00003 -0.00001 -0.00021 0.00003 -0.00009 156 20 O 1S -0.42498 0.89714 -0.00010 -0.00007 -0.00019 157 2S -0.01096 0.02326 -0.00013 -0.00015 -0.00071 158 2PX 0.00013 -0.00028 -0.00009 0.00008 0.00006 159 2PY 0.00036 -0.00072 0.00002 0.00000 0.00002 160 2PZ -0.00001 0.00006 -0.00006 0.00005 0.00000 161 3S -0.00566 0.01181 0.00191 0.00134 0.00589 162 3PX 0.00025 -0.00029 0.00062 -0.00062 -0.00169 163 3PY 0.00008 -0.00043 0.00000 0.00031 -0.00068 164 3PZ 0.00005 -0.00010 0.00039 -0.00031 -0.00015 165 4XX 0.00354 -0.00743 -0.00024 -0.00036 -0.00052 166 4YY 0.00350 -0.00750 -0.00052 -0.00006 -0.00051 167 4ZZ 0.00353 -0.00741 -0.00009 -0.00021 -0.00047 168 4XY -0.00001 0.00000 0.00016 -0.00007 -0.00007 169 4XZ -0.00001 -0.00005 -0.00016 -0.00021 -0.00027 170 4YZ -0.00002 0.00002 0.00021 -0.00002 -0.00009 171 21 C 1S 0.00001 0.00003 0.99308 0.00006 0.00000 172 2S 0.00011 0.00031 0.04860 -0.00066 -0.00001 173 2PX -0.00006 -0.00016 -0.00073 0.00005 0.00000 174 2PY -0.00038 0.00014 0.00000 0.00000 -0.00017 175 2PZ -0.00007 -0.00019 -0.00049 -0.00005 0.00000 176 3S -0.00099 -0.00276 -0.01443 0.00258 0.00003 177 3PX 0.00018 0.00052 0.00109 -0.00150 -0.00002 178 3PY 0.00105 -0.00037 0.00000 0.00000 0.00002 179 3PZ 0.00023 0.00063 0.00011 -0.00037 0.00000 180 4XX 0.00004 0.00011 -0.00869 0.00004 0.00000 181 4YY 0.00014 0.00039 -0.00875 -0.00006 0.00000 182 4ZZ 0.00004 0.00011 -0.00872 -0.00012 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00002 184 4XZ 0.00003 0.00009 -0.00002 0.00020 0.00000 185 4YZ 0.00016 -0.00006 0.00000 0.00000 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176 3S 0.46331 177 3PX 0.24091 178 3PY 0.11148 179 3PZ 0.23806 180 4XX 0.01224 181 4YY 0.00254 182 4ZZ 0.01381 183 4XY 0.01749 184 4XZ 0.00730 185 4YZ 0.01894 186 22 H 1S 0.53888 187 2S 0.31194 188 23 H 1S 0.54214 189 2S 0.32906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092625 0.345110 -0.039873 0.356040 0.360276 0.368141 2 C 0.345110 5.068195 0.008568 -0.039874 -0.033161 -0.030132 3 C -0.039873 0.008568 5.068141 0.345125 0.001513 0.001719 4 C 0.356040 -0.039874 0.345125 5.092618 -0.034276 -0.031219 5 H 0.360276 -0.033161 0.001513 -0.034276 0.592733 -0.035505 6 H 0.368141 -0.030132 0.001719 -0.031219 -0.035505 0.593590 7 H -0.034270 0.001512 -0.033158 0.360276 -0.010892 0.004335 8 H -0.031217 0.001718 -0.030128 0.368138 0.004335 -0.011335 9 C -0.025013 0.344467 -0.046610 -0.024034 -0.010016 0.004390 10 H 0.005565 -0.057193 0.003151 0.000035 0.000240 -0.000132 11 C -0.024034 -0.046608 0.344448 -0.025014 0.002704 0.000180 12 H 0.000035 0.003152 -0.057191 0.005565 -0.000033 0.000008 13 H 0.005117 -0.000038 0.369548 -0.040294 -0.000133 -0.000147 14 H -0.040295 0.369548 -0.000038 0.005118 -0.001192 -0.002432 15 C -0.034136 -0.049408 0.343046 -0.027268 0.000924 0.002035 16 H -0.000178 0.005331 -0.044068 0.003723 0.000021 -0.000009 17 C -0.027287 0.342990 -0.049407 -0.034151 0.005232 -0.004726 18 H 0.003723 -0.044065 0.005331 -0.000178 -0.000204 0.000542 19 O 0.000943 -0.001106 -0.046748 -0.002147 -0.000407 -0.000019 20 O -0.002138 -0.046745 -0.001100 0.000940 0.010290 0.000184 21 C 0.000534 0.000732 0.000740 0.000532 -0.000878 0.000028 22 H 0.000144 -0.000398 -0.000398 0.000144 0.000142 -0.000002 23 H -0.000998 0.002594 0.002592 -0.000996 0.000132 0.000003 7 8 9 10 11 12 1 C -0.034270 -0.031217 -0.025013 0.005565 -0.024034 0.000035 2 C 0.001512 0.001718 0.344467 -0.057193 -0.046608 0.003152 3 C -0.033158 -0.030128 -0.046610 0.003151 0.344448 -0.057191 4 C 0.360276 0.368138 -0.024034 0.000035 -0.025014 0.005565 5 H -0.010892 0.004335 -0.010016 0.000240 0.002704 -0.000033 6 H 0.004335 -0.011335 0.004390 -0.000132 0.000180 0.000008 7 H 0.592701 -0.035502 0.002704 -0.000033 -0.010024 0.000240 8 H -0.035502 0.593570 0.000180 0.000008 0.004389 -0.000132 9 C 0.002704 0.000180 4.901033 0.374890 0.326154 -0.034090 10 H -0.000033 0.000008 0.374890 0.607881 -0.034085 -0.005354 11 C -0.010024 0.004389 0.326154 -0.034085 4.901059 0.374886 12 H 0.000240 -0.000132 -0.034090 -0.005354 0.374886 0.607898 13 H -0.001190 -0.002430 0.005106 -0.000130 -0.035560 -0.004831 14 H -0.000133 -0.000147 -0.035569 -0.004828 0.005106 -0.000130 15 C 0.005229 -0.004719 -0.016835 0.001162 -0.036283 0.001915 16 H -0.000204 0.000540 -0.000007 0.000006 0.002529 0.000257 17 C 0.000926 0.002036 -0.036264 0.001917 -0.016829 0.001162 18 H 0.000021 -0.000009 0.002529 0.000257 -0.000007 0.000006 19 O 0.010303 0.000185 -0.031241 0.002536 0.219246 -0.044325 20 O -0.000405 -0.000018 0.219243 -0.044328 -0.031244 0.002535 21 C -0.000877 0.000028 -0.053690 0.005785 -0.053705 0.005782 22 H 0.000142 -0.000002 0.002737 0.000197 0.002734 0.000198 23 H 0.000130 0.000003 0.002401 -0.000563 0.002407 -0.000563 13 14 15 16 17 18 1 C 0.005117 -0.040295 -0.034136 -0.000178 -0.027287 0.003723 2 C -0.000038 0.369548 -0.049408 0.005331 0.342990 -0.044065 3 C 0.369548 -0.000038 0.343046 -0.044068 -0.049407 0.005331 4 C -0.040294 0.005118 -0.027268 0.003723 -0.034151 -0.000178 5 H -0.000133 -0.001192 0.000924 0.000021 0.005232 -0.000204 6 H -0.000147 -0.002432 0.002035 -0.000009 -0.004726 0.000542 7 H -0.001190 -0.000133 0.005229 -0.000204 0.000926 0.000021 8 H -0.002430 -0.000147 -0.004719 0.000540 0.002036 -0.000009 9 C 0.005106 -0.035569 -0.016835 -0.000007 -0.036264 0.002529 10 H -0.000130 -0.004828 0.001162 0.000006 0.001917 0.000257 11 C -0.035560 0.005106 -0.036283 0.002529 -0.016829 -0.000007 12 H -0.004831 -0.000130 0.001915 0.000257 0.001162 0.000006 13 H 0.608537 0.000001 -0.033905 -0.006161 0.006465 -0.000115 14 H 0.000001 0.608538 0.006465 -0.000115 -0.033900 -0.006160 15 C -0.033905 0.006465 4.983966 0.367387 0.652706 -0.047087 16 H -0.006161 -0.000115 0.367387 0.592864 -0.047090 -0.006084 17 C 0.006465 -0.033900 0.652706 -0.047090 4.984025 0.367385 18 H -0.000115 -0.006160 -0.047087 -0.006084 0.367385 0.592855 19 O 0.000920 -0.000068 0.002648 -0.000059 0.000858 0.000003 20 O -0.000068 0.000922 0.000858 0.000003 0.002649 -0.000059 21 C -0.000360 -0.000361 -0.000137 0.000001 -0.000136 0.000001 22 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 23 H 0.000075 0.000075 -0.000113 0.000001 -0.000114 0.000001 19 20 21 22 23 1 C 0.000943 -0.002138 0.000534 0.000144 -0.000998 2 C -0.001106 -0.046745 0.000732 -0.000398 0.002594 3 C -0.046748 -0.001100 0.000740 -0.000398 0.002592 4 C -0.002147 0.000940 0.000532 0.000144 -0.000996 5 H -0.000407 0.010290 -0.000878 0.000142 0.000132 6 H -0.000019 0.000184 0.000028 -0.000002 0.000003 7 H 0.010303 -0.000405 -0.000877 0.000142 0.000130 8 H 0.000185 -0.000018 0.000028 -0.000002 0.000003 9 C -0.031241 0.219243 -0.053690 0.002737 0.002401 10 H 0.002536 -0.044328 0.005785 0.000197 -0.000563 11 C 0.219246 -0.031244 -0.053705 0.002734 0.002407 12 H -0.044325 0.002535 0.005782 0.000198 -0.000563 13 H 0.000920 -0.000068 -0.000360 -0.000002 0.000075 14 H -0.000068 0.000922 -0.000361 -0.000002 0.000075 15 C 0.002648 0.000858 -0.000137 0.000015 -0.000113 16 H -0.000059 0.000003 0.000001 0.000000 0.000001 17 C 0.000858 0.002649 -0.000136 0.000015 -0.000114 18 H 0.000003 -0.000059 0.000001 0.000000 0.000001 19 O 8.286413 -0.046027 0.254737 -0.034363 -0.052601 20 O -0.046027 8.286428 0.254727 -0.034360 -0.052603 21 C 0.254737 0.254727 4.661004 0.371796 0.347671 22 H -0.034363 -0.034360 0.371796 0.604561 -0.062481 23 H -0.052601 -0.052603 0.347671 -0.062481 0.684154 Mulliken charges: 1 1 C -0.278814 2 C -0.145191 3 C -0.145202 4 C -0.278801 5 H 0.148155 6 H 0.140506 7 H 0.148169 8 H 0.140511 9 C 0.127535 10 H 0.143016 11 C 0.127550 12 H 0.143011 13 H 0.129597 14 H 0.129598 15 C -0.118465 16 H 0.131314 17 C -0.118462 18 H 0.131316 19 O -0.519681 20 O -0.519682 21 C 0.206046 22 H 0.149181 23 H 0.128794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009846 2 C -0.015593 3 C -0.015605 4 C 0.009878 9 C 0.270552 11 C 0.270561 15 C 0.012850 17 C 0.012854 19 O -0.519681 20 O -0.519682 21 C 0.484021 Electronic spatial extent (au): = 1324.6463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3614 Y= 0.0000 Z= 0.1180 Tot= 1.3665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5402 YY= -66.7335 ZZ= -63.3262 XY= -0.0011 XZ= 2.0279 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3264 YY= -1.8669 ZZ= 1.5404 XY= -0.0011 XZ= 2.0279 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3055 YYY= 0.0020 ZZZ= -2.6963 XYY= -9.5754 XXY= -0.0004 XXZ= 1.7824 XZZ= 6.5531 YZZ= -0.0030 YYZ= -2.7106 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7628 YYYY= -450.9321 ZZZZ= -383.5058 XXXY= -0.0185 XXXZ= 15.5484 YYYX= -0.0032 YYYZ= 0.0028 ZZZX= -8.5342 ZZZY= 0.0034 XXYY= -233.9717 XXZZ= -209.3983 YYZZ= -136.5694 XXYZ= 0.0081 YYXZ= 4.0923 ZZXY= 0.0067 N-N= 6.751406016257D+02 E-N=-2.515446000242D+03 KE= 4.958037010063D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147630 29.026806 2 O -19.147625 29.026770 3 O -10.277427 15.889686 4 O -10.240718 15.887570 5 O -10.240539 15.896268 6 O -10.193952 15.895359 7 O -10.193924 15.886242 8 O -10.185451 15.874848 9 O -10.184625 15.888812 10 O -10.183843 15.882920 11 O -10.183648 15.889398 12 O -1.066422 2.259701 13 O -0.980077 2.722356 14 O -0.861531 1.371607 15 O -0.749159 1.541786 16 O -0.748105 1.508442 17 O -0.740320 1.544507 18 O -0.638084 1.724124 19 O -0.614196 1.554820 20 O -0.590715 1.503505 21 O -0.586759 1.470836 22 O -0.525124 0.984734 23 O -0.508027 1.065303 24 O -0.495023 1.515987 25 O -0.479252 1.456310 26 O -0.448416 1.108390 27 O -0.430755 1.554714 28 O -0.428842 1.401872 29 O -0.406574 1.371378 30 O -0.403556 1.311280 31 O -0.397139 1.177272 32 O -0.385151 1.203694 33 O -0.372627 1.538952 34 O -0.352628 1.601313 35 O -0.329319 2.135365 36 O -0.321986 1.645956 37 O -0.302644 1.509485 38 O -0.301894 1.546213 39 O -0.260830 1.627384 40 O -0.259823 2.131488 41 O -0.236958 1.768400 42 V 0.011860 1.423208 43 V 0.077406 0.945516 44 V 0.096180 1.103432 45 V 0.109642 1.075101 46 V 0.122959 1.951925 47 V 0.130596 1.238047 48 V 0.138380 1.344165 49 V 0.141286 1.025372 50 V 0.154956 1.156490 51 V 0.171052 1.263741 52 V 0.171111 1.659562 53 V 0.171820 1.353823 54 V 0.198251 2.054696 55 V 0.200770 1.223671 56 V 0.210042 1.422654 57 V 0.212939 1.702097 58 V 0.224756 1.708602 59 V 0.225755 1.204851 60 V 0.241484 1.600705 61 V 0.243939 1.641859 62 V 0.253031 1.648466 63 V 0.279782 1.702493 64 V 0.314288 2.572041 65 V 0.344472 1.867507 66 V 0.395239 2.122956 67 V 0.422583 2.117122 68 V 0.486236 1.664363 69 V 0.499979 1.952321 70 V 0.514778 1.787052 71 V 0.531311 1.877820 72 V 0.548076 2.567888 73 V 0.556627 2.002059 74 V 0.562655 2.261944 75 V 0.592829 2.311841 76 V 0.598848 2.406251 77 V 0.604338 2.359465 78 V 0.622757 2.207357 79 V 0.639560 2.525782 80 V 0.640684 2.277139 81 V 0.661584 2.342120 82 V 0.676353 2.523527 83 V 0.678810 2.649687 84 V 0.710290 2.396064 85 V 0.712867 2.251935 86 V 0.768168 2.260966 87 V 0.791185 2.058285 88 V 0.805270 2.667775 89 V 0.809823 2.235281 90 V 0.829291 2.505216 91 V 0.830117 2.670068 92 V 0.839617 2.728850 93 V 0.844212 2.729047 94 V 0.852919 2.491813 95 V 0.859817 2.571835 96 V 0.865728 2.696831 97 V 0.880000 2.625928 98 V 0.898063 2.562468 99 V 0.913472 2.659584 100 V 0.913655 2.391880 101 V 0.933530 2.694184 102 V 0.937588 2.785267 103 V 0.942150 2.781112 104 V 0.961616 2.412126 105 V 1.031161 2.555840 106 V 1.036619 2.761340 107 V 1.074040 2.327843 108 V 1.103354 2.818190 109 V 1.113324 3.133596 110 V 1.161689 2.395479 111 V 1.173728 2.571392 112 V 1.204128 2.572844 113 V 1.221998 2.318172 114 V 1.259583 2.509822 115 V 1.305565 2.580086 116 V 1.331895 2.540107 117 V 1.377088 2.968565 118 V 1.393705 2.869615 119 V 1.490030 2.675600 120 V 1.494323 2.633141 121 V 1.537504 2.718346 122 V 1.581871 2.733808 123 V 1.589698 2.703012 124 V 1.635984 2.843480 125 V 1.640615 2.938265 126 V 1.677456 2.901108 127 V 1.698066 2.990690 128 V 1.718243 3.021861 129 V 1.731173 2.966127 130 V 1.761478 3.076841 131 V 1.776097 3.023321 132 V 1.792764 3.070031 133 V 1.823340 3.323246 134 V 1.826912 3.009097 135 V 1.865818 3.321724 136 V 1.897117 3.230201 137 V 1.923870 3.305907 138 V 1.932243 3.385079 139 V 1.966412 3.813627 140 V 1.990857 3.477895 141 V 2.009075 3.688920 142 V 2.025355 3.448875 143 V 2.048525 3.456170 144 V 2.050625 3.711360 145 V 2.072657 3.502971 146 V 2.101652 3.515302 147 V 2.118535 3.566331 148 V 2.124801 3.541469 149 V 2.188199 3.443986 150 V 2.198842 3.723381 151 V 2.202786 3.985667 152 V 2.235980 3.746908 153 V 2.251546 3.643854 154 V 2.306401 3.762280 155 V 2.350882 3.728312 156 V 2.371636 3.810928 157 V 2.384962 3.778419 158 V 2.406288 3.737999 159 V 2.428282 3.970014 160 V 2.437775 3.883408 161 V 2.447244 3.881836 162 V 2.473062 3.927566 163 V 2.534590 3.958993 164 V 2.574875 4.025738 165 V 2.608718 4.255767 166 V 2.661728 4.187968 167 V 2.666901 4.142378 168 V 2.697148 4.223831 169 V 2.697341 4.170329 170 V 2.731056 4.242200 171 V 2.774333 4.458548 172 V 2.786615 4.314718 173 V 2.823472 4.367709 174 V 2.871930 4.586084 175 V 2.895153 4.661543 176 V 2.913288 4.624255 177 V 2.998342 4.599660 178 V 3.151967 5.081254 179 V 3.997482 10.765900 180 V 4.171001 10.159103 181 V 4.184585 10.552444 182 V 4.264416 10.283004 183 V 4.281458 10.292131 184 V 4.416765 10.680780 185 V 4.428319 10.553568 186 V 4.557150 10.557206 187 V 4.565000 10.641594 188 V 4.709456 11.103115 189 V 5.028473 12.111846 Total kinetic energy from orbitals= 4.958037010063D+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 -0.003367742 -0.007574105 0.007620168 2 6 0.002756560 -0.001841721 -0.004852273 3 6 0.002722662 0.001830120 -0.004850280 4 6 -0.003397869 0.007584544 0.007587525 5 1 0.005276047 0.001215173 -0.002947569 6 1 -0.003995661 0.000780233 -0.004269707 7 1 0.005287957 -0.001220078 -0.002950510 8 1 -0.003979769 -0.000776029 -0.004268768 9 6 -0.012746442 -0.007435620 0.002787897 10 1 0.006819516 0.006248863 0.006250669 11 6 -0.012746689 0.007418675 0.002789664 12 1 0.006814352 -0.006241239 0.006247758 13 1 -0.000224830 -0.008655045 -0.001007010 14 1 -0.000220732 0.008661635 -0.001015939 15 6 -0.004562130 -0.001316569 0.002556933 16 1 0.006972767 -0.000397574 -0.003516974 17 6 -0.004587911 0.001313758 0.002557438 18 1 0.006961847 0.000393292 -0.003551165 19 8 -0.003222743 -0.013066398 0.004425934 20 8 -0.003226948 0.013088169 0.004436092 21 6 0.018872991 -0.000016688 -0.023597236 22 1 0.001346194 -0.000002394 0.009556189 23 1 -0.007551427 0.000008998 0.000011165 ------------------------------------------------------------------- Cartesian Forces: Max 0.023597236 RMS 0.006556196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013078779 RMS 0.003039448 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 0.01616 Eigenvalues --- 0.01886 0.01898 0.02727 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07851 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20781 0.23746 0.24149 Eigenvalues --- 0.25432 0.25786 0.27146 0.27713 0.27806 Eigenvalues --- 0.29932 0.32902 0.32904 0.32941 0.32941 Eigenvalues --- 0.33156 0.33158 0.33285 0.33288 0.33747 Eigenvalues --- 0.33786 0.36145 0.36216 0.36217 0.36261 Eigenvalues --- 0.39162 0.39358 0.50938 RFO step: Lambda=-7.83728585D-03 EMin= 3.62607604D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02389327 RMS(Int)= 0.00060834 Iteration 2 RMS(Cart)= 0.00054865 RMS(Int)= 0.00029723 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93037 -0.00016 0.00000 0.00125 0.00117 2.93154 R2 2.91794 0.00363 0.00000 0.01771 0.01747 2.93541 R3 2.08775 -0.00607 0.00000 -0.01790 -0.01790 2.06986 R4 2.08554 -0.00563 0.00000 -0.01653 -0.01653 2.06901 R5 2.93616 -0.00190 0.00000 -0.00692 -0.00681 2.92935 R6 2.09224 -0.00865 0.00000 -0.02569 -0.02569 2.06655 R7 2.86821 0.00116 0.00000 0.00189 0.00185 2.87005 R8 2.93048 -0.00018 0.00000 0.00115 0.00107 2.93155 R9 2.93617 -0.00190 0.00000 -0.00691 -0.00680 2.92937 R10 2.09221 -0.00865 0.00000 -0.02567 -0.02567 2.06654 R11 2.86815 0.00117 0.00000 0.00193 0.00189 2.87004 R12 2.08779 -0.00609 0.00000 -0.01793 -0.01793 2.06985 R13 2.08549 -0.00562 0.00000 -0.01649 -0.01649 2.06900 R14 2.09155 -0.00849 0.00000 -0.02517 -0.02517 2.06639 R15 2.94343 -0.00465 0.00000 -0.01550 -0.01533 2.92810 R16 2.72817 -0.00477 0.00000 -0.01166 -0.01171 2.71647 R17 2.09154 -0.00848 0.00000 -0.02515 -0.02515 2.06639 R18 2.72820 -0.00478 0.00000 -0.01168 -0.01172 2.71648 R19 2.03745 0.00606 0.00000 0.01639 0.01639 2.05384 R20 2.53614 -0.00454 0.00000 -0.01025 -0.01036 2.52578 R21 2.03743 0.00607 0.00000 0.01640 0.01640 2.05384 R22 2.71851 -0.01307 0.00000 -0.03315 -0.03301 2.68549 R23 2.71858 -0.01308 0.00000 -0.03318 -0.03304 2.68554 R24 2.07759 -0.00398 0.00000 -0.01154 -0.01154 2.06605 R25 2.07693 -0.00120 0.00000 -0.00346 -0.00346 2.07347 A1 1.91984 -0.00145 0.00000 -0.01045 -0.01047 1.90937 A2 1.90695 0.00013 0.00000 -0.00071 -0.00065 1.90631 A3 1.91159 -0.00082 0.00000 -0.01311 -0.01308 1.89851 A4 1.93621 0.00126 0.00000 0.01245 0.01235 1.94857 A5 1.92930 0.00114 0.00000 0.00997 0.00989 1.93919 A6 1.85889 -0.00023 0.00000 0.00191 0.00178 1.86067 A7 1.90738 -0.00100 0.00000 -0.00721 -0.00723 1.90016 A8 1.93123 -0.00011 0.00000 0.00333 0.00322 1.93445 A9 1.87390 0.00149 0.00000 0.01246 0.01249 1.88638 A10 1.92794 -0.00021 0.00000 -0.01016 -0.01019 1.91774 A11 1.84549 0.00090 0.00000 0.01523 0.01525 1.86073 A12 1.97469 -0.00101 0.00000 -0.01277 -0.01274 1.96195 A13 1.90726 -0.00099 0.00000 -0.00716 -0.00718 1.90007 A14 1.93128 -0.00012 0.00000 0.00326 0.00315 1.93443 A15 1.87400 0.00148 0.00000 0.01235 0.01238 1.88638 A16 1.92794 -0.00021 0.00000 -0.01012 -0.01016 1.91779 A17 1.84548 0.00091 0.00000 0.01531 0.01533 1.86081 A18 1.97467 -0.00101 0.00000 -0.01276 -0.01273 1.96194 A19 1.91981 -0.00144 0.00000 -0.01042 -0.01044 1.90937 A20 1.93617 0.00126 0.00000 0.01250 0.01241 1.94857 A21 1.92935 0.00113 0.00000 0.00992 0.00984 1.93919 A22 1.90685 0.00013 0.00000 -0.00067 -0.00060 1.90624 A23 1.91170 -0.00082 0.00000 -0.01321 -0.01317 1.89853 A24 1.85892 -0.00023 0.00000 0.00193 0.00179 1.86071 A25 1.95109 -0.00291 0.00000 -0.03705 -0.03846 1.91263 A26 1.91450 0.00027 0.00000 -0.00339 -0.00354 1.91096 A27 1.95074 0.00337 0.00000 0.03613 0.03603 1.98677 A28 1.99160 -0.00099 0.00000 -0.03055 -0.03168 1.95992 A29 1.81465 0.00220 0.00000 0.04217 0.04284 1.85749 A30 1.83644 -0.00157 0.00000 -0.00052 -0.00069 1.83575 A31 1.91449 0.00026 0.00000 -0.00340 -0.00355 1.91094 A32 1.95111 -0.00290 0.00000 -0.03699 -0.03840 1.91271 A33 1.95073 0.00337 0.00000 0.03608 0.03598 1.98671 A34 1.99155 -0.00098 0.00000 -0.03050 -0.03163 1.95993 A35 1.83640 -0.00156 0.00000 -0.00049 -0.00065 1.83574 A36 1.81474 0.00219 0.00000 0.04208 0.04275 1.85749 A37 2.08001 0.00511 0.00000 0.03289 0.03292 2.11293 A38 1.99982 -0.00017 0.00000 -0.00581 -0.00587 1.99394 A39 2.20325 -0.00493 0.00000 -0.02701 -0.02699 2.17626 A40 1.99978 -0.00017 0.00000 -0.00580 -0.00586 1.99391 A41 2.08000 0.00511 0.00000 0.03290 0.03293 2.11293 A42 2.20329 -0.00493 0.00000 -0.02703 -0.02701 2.17628 A43 1.91077 -0.00019 0.00000 -0.00799 -0.00773 1.90304 A44 1.91069 -0.00018 0.00000 -0.00795 -0.00769 1.90301 A45 1.87068 0.00349 0.00000 0.01803 0.01778 1.88846 A46 1.87350 0.00159 0.00000 0.02222 0.02152 1.89502 A47 1.91183 0.00110 0.00000 0.00986 0.00970 1.92153 A48 1.87348 0.00159 0.00000 0.02220 0.02150 1.89499 A49 1.91174 0.00111 0.00000 0.00998 0.00982 1.92156 A50 2.01690 -0.00807 0.00000 -0.07580 -0.07573 1.94117 D1 -1.03884 -0.00119 0.00000 -0.01512 -0.01504 -1.05388 D2 3.11766 -0.00019 0.00000 0.00018 0.00033 3.11799 D3 0.95499 0.00015 0.00000 0.00565 0.00579 0.96077 D4 1.09053 -0.00048 0.00000 -0.00681 -0.00683 1.08370 D5 -1.03615 0.00053 0.00000 0.00849 0.00854 -1.02761 D6 3.08436 0.00086 0.00000 0.01396 0.01400 3.09836 D7 3.12055 -0.00114 0.00000 -0.01232 -0.01238 3.10818 D8 0.99387 -0.00014 0.00000 0.00297 0.00299 0.99687 D9 -1.16880 0.00020 0.00000 0.00845 0.00845 -1.16036 D10 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D11 2.11177 0.00002 0.00000 0.00032 0.00024 2.11201 D12 -2.11330 0.00124 0.00000 0.01681 0.01685 -2.09645 D13 -2.11185 -0.00002 0.00000 -0.00041 -0.00033 -2.11218 D14 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D15 2.05798 0.00122 0.00000 0.01651 0.01662 2.07460 D16 2.11325 -0.00124 0.00000 -0.01688 -0.01691 2.09634 D17 -2.05821 -0.00121 0.00000 -0.01646 -0.01657 -2.07479 D18 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D19 -3.02052 -0.00107 0.00000 -0.05155 -0.05099 -3.07151 D20 1.03540 0.00224 0.00000 0.01951 0.01943 1.05482 D21 -0.99454 0.00199 0.00000 0.00070 0.00054 -0.99400 D22 -0.89186 -0.00200 0.00000 -0.05870 -0.05813 -0.94999 D23 -3.11913 0.00130 0.00000 0.01236 0.01228 -3.10684 D24 1.13412 0.00105 0.00000 -0.00644 -0.00660 1.12752 D25 1.25053 -0.00279 0.00000 -0.07051 -0.07001 1.18052 D26 -0.97674 0.00051 0.00000 0.00055 0.00041 -0.97633 D27 -3.00667 0.00027 0.00000 -0.01826 -0.01848 -3.02515 D28 -1.00406 -0.00086 0.00000 -0.00776 -0.00785 -1.01191 D29 2.12223 -0.00018 0.00000 -0.00329 -0.00339 2.11885 D30 1.03087 -0.00086 0.00000 -0.00269 -0.00246 1.02841 D31 -2.12602 -0.00019 0.00000 0.00178 0.00201 -2.12401 D32 -3.13999 -0.00112 0.00000 -0.01255 -0.01243 3.13076 D33 -0.01369 -0.00044 0.00000 -0.00807 -0.00797 -0.02167 D34 1.03885 0.00120 0.00000 0.01522 0.01515 1.05400 D35 -1.09038 0.00048 0.00000 0.00680 0.00682 -1.08355 D36 -3.12043 0.00114 0.00000 0.01233 0.01238 -3.10805 D37 -3.11770 0.00020 0.00000 -0.00004 -0.00019 -3.11789 D38 1.03626 -0.00052 0.00000 -0.00846 -0.00851 1.02774 D39 -0.99380 0.00014 0.00000 -0.00294 -0.00296 -0.99675 D40 -0.95496 -0.00015 0.00000 -0.00560 -0.00574 -0.96070 D41 -3.08419 -0.00087 0.00000 -0.01403 -0.01406 -3.09825 D42 1.16894 -0.00020 0.00000 -0.00850 -0.00851 1.16044 D43 -1.03579 -0.00223 0.00000 -0.01932 -0.01924 -1.05503 D44 3.02018 0.00107 0.00000 0.05163 0.05107 3.07126 D45 0.99408 -0.00198 0.00000 -0.00051 -0.00036 0.99373 D46 3.11875 -0.00130 0.00000 -0.01215 -0.01207 3.10668 D47 0.89154 0.00200 0.00000 0.05881 0.05825 0.94979 D48 -1.13456 -0.00105 0.00000 0.00666 0.00682 -1.12774 D49 0.97640 -0.00051 0.00000 -0.00043 -0.00028 0.97611 D50 -1.25081 0.00278 0.00000 0.07053 0.07003 -1.18078 D51 3.00627 -0.00026 0.00000 0.01838 0.01860 3.02487 D52 -2.12303 0.00020 0.00000 0.00377 0.00387 -2.11916 D53 1.00354 0.00088 0.00000 0.00833 0.00842 1.01195 D54 2.12532 0.00019 0.00000 -0.00134 -0.00156 2.12376 D55 -1.03130 0.00087 0.00000 0.00322 0.00299 -1.02831 D56 0.01301 0.00044 0.00000 0.00840 0.00830 0.02131 D57 3.13958 0.00112 0.00000 0.01296 0.01285 -3.13076 D58 0.00029 0.00000 0.00000 -0.00016 -0.00016 0.00013 D59 2.20474 -0.00444 0.00000 -0.07611 -0.07578 2.12896 D60 -2.10055 -0.00324 0.00000 -0.04084 -0.04067 -2.14122 D61 -2.20418 0.00444 0.00000 0.07591 0.07557 -2.12860 D62 0.00027 0.00000 0.00000 -0.00005 -0.00005 0.00022 D63 1.97817 0.00121 0.00000 0.03523 0.03506 2.01323 D64 2.10117 0.00323 0.00000 0.04057 0.04041 2.14157 D65 -1.97757 -0.00121 0.00000 -0.03538 -0.03521 -2.01279 D66 0.00033 0.00000 0.00000 -0.00011 -0.00011 0.00022 D67 1.88073 0.00144 0.00000 0.01821 0.01828 1.89901 D68 -2.29503 0.00107 0.00000 0.01867 0.01951 -2.27553 D69 -0.19608 0.00027 0.00000 0.00337 0.00323 -0.19285 D70 -1.88122 -0.00143 0.00000 -0.01801 -0.01808 -1.89930 D71 0.19555 -0.00027 0.00000 -0.00320 -0.00306 0.19249 D72 2.29447 -0.00107 0.00000 -0.01847 -0.01930 2.27517 D73 0.00036 -0.00001 0.00000 -0.00040 -0.00040 -0.00004 D74 -3.12468 -0.00085 0.00000 -0.00588 -0.00567 -3.13035 D75 3.12568 0.00083 0.00000 0.00516 0.00495 3.13063 D76 0.00065 -0.00001 0.00000 -0.00032 -0.00032 0.00033 D77 -0.32173 -0.00048 0.00000 0.00136 0.00118 -0.32055 D78 -2.32976 -0.00480 0.00000 -0.04394 -0.04438 -2.37414 D79 1.75100 0.00346 0.00000 0.02903 0.02915 1.78016 D80 0.32194 0.00048 0.00000 -0.00143 -0.00124 0.32070 D81 2.32998 0.00480 0.00000 0.04388 0.04432 2.37431 D82 -1.75085 -0.00345 0.00000 -0.02902 -0.02914 -1.77999 Item Value Threshold Converged? Maximum Force 0.013079 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.134194 0.001800 NO RMS Displacement 0.023932 0.001200 NO Predicted change in Energy=-4.222495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697344 -0.776420 1.434789 2 6 0 0.793738 -1.291966 -0.025164 3 6 0 0.793947 1.291889 -0.025678 4 6 0 0.697429 0.776933 1.434480 5 1 0 -0.207872 -1.180288 1.900838 6 1 0 1.545186 -1.170636 2.004444 7 1 0 -0.207798 1.181090 1.900255 8 1 0 1.545270 1.171282 2.004033 9 6 0 -0.431617 -0.774836 -0.821427 10 1 0 -0.413155 -1.189825 -1.832938 11 6 0 -0.431564 0.774649 -0.821645 12 1 0 -0.413299 1.189358 -1.833276 13 1 0 0.819991 2.384836 -0.051741 14 1 0 0.819559 -2.384929 -0.050819 15 6 0 2.022069 0.668021 -0.665321 16 1 0 2.819146 1.286455 -1.069598 17 6 0 2.021958 -0.668566 -0.665087 18 1 0 2.819051 -1.287294 -1.068880 19 8 0 -1.695943 1.151194 -0.250719 20 8 0 -1.696143 -1.151137 -0.250678 21 6 0 -2.312595 0.000107 0.309879 22 1 0 -3.369552 0.000177 0.030309 23 1 0 -2.190194 0.000137 1.400263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551304 0.000000 3 C 2.533811 2.583855 0.000000 4 C 1.553352 2.533807 1.551309 0.000000 5 H 1.095321 2.173748 3.290405 2.206302 0.000000 6 H 1.094874 2.167649 3.278687 2.199221 1.756144 7 H 2.206305 3.290337 2.173704 1.095319 2.361377 8 H 2.199217 3.278724 2.167663 1.094869 2.934968 9 C 2.522909 1.550146 2.531122 2.961731 2.761373 10 H 3.475939 2.176021 3.298816 3.972096 3.739427 11 C 2.961713 2.531135 1.550154 2.522842 3.359127 12 H 3.972161 3.298967 2.176089 3.475923 4.427306 13 H 3.495475 3.676992 1.093568 2.192995 4.192752 14 H 2.193005 1.093569 3.676993 3.495483 2.513114 15 C 2.872590 2.400032 1.518762 2.485096 3.869633 16 H 3.876784 3.441131 2.278427 3.321401 4.906236 17 C 2.485099 1.518767 2.400050 2.872634 3.437728 18 H 3.321293 2.278433 3.441148 3.876741 4.241809 19 O 3.504919 3.495485 2.503996 2.950966 3.504192 20 O 2.951270 2.504036 3.495647 3.505195 2.616261 21 C 3.305775 3.380977 3.381109 3.305817 2.890387 22 H 4.372106 4.359552 4.359631 4.372114 3.858574 23 H 2.990336 3.550383 3.550638 2.990476 2.360842 6 7 8 9 10 6 H 0.000000 7 H 2.935033 0.000000 8 H 2.341918 1.756165 0.000000 9 C 3.471305 3.359062 3.959632 0.000000 10 H 4.308244 4.427204 4.912494 1.093485 0.000000 11 C 3.959603 2.761160 3.471260 1.549486 2.209572 12 H 4.912569 3.739191 4.308279 2.209578 2.379183 13 H 4.170753 2.513094 2.494985 3.484605 4.179893 14 H 2.495025 4.192689 4.170817 2.179834 2.474632 15 C 3.276542 3.437692 2.757909 2.850752 3.277993 16 H 4.136425 4.241877 3.329150 3.857198 4.142755 17 C 2.757859 3.869628 3.276656 2.460847 2.750520 18 H 3.328913 4.906169 4.136412 3.300104 3.322715 19 O 4.580565 2.615752 3.948389 2.373567 3.103116 20 O 3.948692 3.504420 4.580842 1.437492 2.037426 21 C 4.373175 2.890360 4.373206 2.327760 3.100882 22 H 5.424266 3.858489 5.424256 3.155560 3.691622 23 H 3.960910 2.361045 3.961037 2.937530 3.876527 11 12 13 14 15 11 C 0.000000 12 H 1.093488 0.000000 13 H 2.179872 2.474679 0.000000 14 H 3.484597 4.180026 4.769765 0.000000 15 C 2.460919 2.750805 2.183787 3.338286 0.000000 16 H 3.300082 3.322850 2.497818 4.302943 1.086845 17 C 2.850815 3.278265 3.338290 2.183802 1.336588 18 H 3.857360 4.143210 4.302946 2.497843 2.149720 19 O 1.437497 2.037430 2.809162 4.344177 3.772130 20 O 2.373567 3.102939 4.344377 2.809082 4.160093 21 C 2.327776 3.100767 3.953579 3.953338 4.492932 22 H 3.155536 3.691414 4.821369 4.821199 5.477179 23 H 2.937605 3.876516 4.105644 4.105215 4.738762 16 17 18 19 20 16 H 0.000000 17 C 2.149708 0.000000 18 H 2.573749 1.086844 0.000000 19 O 4.590740 4.160050 5.196227 0.000000 20 O 5.196184 3.772120 4.590748 2.302330 0.000000 21 C 5.467395 4.492886 5.467372 1.421101 1.421126 22 H 6.415940 5.477150 6.415964 2.050556 2.050554 23 H 5.731345 4.738677 5.731202 2.072428 2.072467 21 22 23 21 C 0.000000 22 H 1.093306 0.000000 23 H 1.097232 1.807667 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 -0.703054 0.776393 1.431732 2 6 0 -0.799464 1.291936 -0.028221 3 6 0 -0.799589 -1.291919 -0.028735 4 6 0 -0.703087 -0.776960 1.431423 5 1 0 0.202149 1.180290 1.897782 6 1 0 -1.550908 1.170581 2.001387 7 1 0 0.202153 -1.181087 1.897198 8 1 0 -1.550916 -1.171336 2.000977 9 6 0 0.425908 0.774847 -0.824484 10 1 0 0.407432 1.189834 -1.835995 11 6 0 0.425905 -0.774639 -0.824702 12 1 0 0.407653 -1.189349 -1.836333 13 1 0 -0.825597 -2.384867 -0.054798 14 1 0 -0.825321 2.384898 -0.053876 15 6 0 -2.027732 -0.668092 -0.668378 16 1 0 -2.824788 -1.286552 -1.072655 17 6 0 -2.027664 0.668496 -0.668144 18 1 0 -2.824777 1.287197 -1.071937 19 8 0 1.690297 -1.151142 -0.253776 20 8 0 1.690421 1.151188 -0.253734 21 6 0 2.306910 -0.000035 0.306822 22 1 0 3.363868 -0.000070 0.027252 23 1 0 2.184510 -0.000069 1.397206 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131856 1.1749367 1.0760555 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 675.8563183281 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\exo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000136 -0.000016 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) = -500.584501005 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000467520 -0.000857709 0.001471479 2 6 0.000837895 -0.000372349 -0.001057088 3 6 0.000835763 0.000368656 -0.001052494 4 6 0.000466980 0.000858645 0.001467605 5 1 -0.000187113 0.000448069 -0.000576419 6 1 0.000097126 0.000527438 0.000118223 7 1 -0.000184657 -0.000449293 -0.000571897 8 1 0.000098273 -0.000525555 0.000120240 9 6 -0.004569231 -0.002769793 0.001413729 10 1 0.000658266 0.000467130 -0.000633042 11 6 -0.004565087 0.002768716 0.001415431 12 1 0.000663588 -0.000466983 -0.000631825 13 1 -0.000149281 0.000325916 0.000209004 14 1 -0.000146645 -0.000325538 0.000210849 15 6 -0.002341119 0.003881108 0.000489990 16 1 0.000597300 -0.000881423 -0.000146565 17 6 -0.002333634 -0.003880313 0.000524250 18 1 0.000591478 0.000882172 -0.000160809 19 8 0.002371343 -0.005030029 0.000433091 20 8 0.002370236 0.005042382 0.000443013 21 6 0.008463378 -0.000010215 -0.007970491 22 1 -0.002147490 0.000000193 0.001965564 23 1 -0.001894889 -0.000001225 0.002518162 ------------------------------------------------------------------- Cartesian Forces: Max 0.008463378 RMS 0.002203951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005098337 RMS 0.000931486 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 8.6796D-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 0.02881 0.03129 0.03601 Eigenvalues --- 0.04165 0.04407 0.04477 0.04915 0.04915 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09158 0.10047 0.10241 Eigenvalues --- 0.11749 0.12067 0.12162 0.15550 0.15994 Eigenvalues --- 0.16328 0.19021 0.20793 0.23701 0.24192 Eigenvalues --- 0.25246 0.25775 0.27141 0.27761 0.27792 Eigenvalues --- 0.29953 0.32053 0.32903 0.32923 0.32941 Eigenvalues --- 0.33107 0.33157 0.33249 0.33286 0.33749 Eigenvalues --- 0.34372 0.35005 0.36141 0.36217 0.36268 Eigenvalues --- 0.39359 0.39472 0.51660 RFO step: Lambda=-5.94024691D-04 EMin= 3.65469523D-03 Quartic linear search produced a step of 0.10646. Iteration 1 RMS(Cart)= 0.00900114 RMS(Int)= 0.00009143 Iteration 2 RMS(Cart)= 0.00007549 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 0.00115 0.00012 0.00435 0.00446 2.93600 R2 2.93541 0.00055 0.00186 0.00094 0.00275 2.93816 R3 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R4 2.06901 -0.00005 -0.00176 0.00034 -0.00142 2.06759 R5 2.92935 -0.00014 -0.00072 -0.00007 -0.00078 2.92857 R6 2.06655 0.00032 -0.00274 0.00187 -0.00087 2.06568 R7 2.87005 -0.00170 0.00020 -0.00625 -0.00605 2.86400 R8 2.93155 0.00116 0.00011 0.00437 0.00447 2.93602 R9 2.92937 -0.00014 -0.00072 -0.00009 -0.00080 2.92857 R10 2.06654 0.00032 -0.00273 0.00187 -0.00087 2.06568 R11 2.87004 -0.00170 0.00020 -0.00625 -0.00605 2.86399 R12 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R13 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R14 2.06639 0.00042 -0.00268 0.00219 -0.00049 2.06590 R15 2.92810 0.00058 -0.00163 0.00643 0.00479 2.93289 R16 2.71647 -0.00510 -0.00125 -0.01356 -0.01481 2.70165 R17 2.06639 0.00042 -0.00268 0.00219 -0.00049 2.06590 R18 2.71648 -0.00510 -0.00125 -0.01355 -0.01481 2.70166 R19 2.05384 -0.00001 0.00175 -0.00053 0.00121 2.05505 R20 2.52578 0.00265 -0.00110 0.00541 0.00431 2.53009 R21 2.05384 -0.00001 0.00175 -0.00053 0.00121 2.05505 R22 2.68549 -0.00402 -0.00351 -0.01166 -0.01514 2.67035 R23 2.68554 -0.00403 -0.00352 -0.01170 -0.01518 2.67036 R24 2.06605 0.00157 -0.00123 0.00551 0.00428 2.07033 R25 2.07347 0.00229 -0.00037 0.00760 0.00723 2.08070 A1 1.90937 0.00012 -0.00111 0.00217 0.00105 1.91042 A2 1.90631 -0.00025 -0.00007 -0.00454 -0.00461 1.90170 A3 1.89851 0.00036 -0.00139 0.00606 0.00467 1.90319 A4 1.94857 -0.00018 0.00132 -0.00539 -0.00409 1.94448 A5 1.93919 -0.00030 0.00105 -0.00284 -0.00180 1.93739 A6 1.86067 0.00028 0.00019 0.00477 0.00495 1.86563 A7 1.90016 0.00007 -0.00077 -0.00001 -0.00078 1.89938 A8 1.93445 -0.00006 0.00034 -0.00009 0.00023 1.93468 A9 1.88638 0.00005 0.00133 -0.00062 0.00071 1.88709 A10 1.91774 0.00024 -0.00109 0.00238 0.00129 1.91904 A11 1.86073 -0.00064 0.00162 -0.00652 -0.00491 1.85583 A12 1.96195 0.00033 -0.00136 0.00451 0.00316 1.96511 A13 1.90007 0.00007 -0.00076 0.00004 -0.00072 1.89935 A14 1.93443 -0.00006 0.00034 -0.00008 0.00023 1.93466 A15 1.88638 0.00005 0.00132 -0.00061 0.00071 1.88709 A16 1.91779 0.00023 -0.00108 0.00235 0.00127 1.91906 A17 1.86081 -0.00064 0.00163 -0.00659 -0.00496 1.85585 A18 1.96194 0.00033 -0.00135 0.00452 0.00317 1.96511 A19 1.90937 0.00011 -0.00111 0.00217 0.00106 1.91042 A20 1.94857 -0.00018 0.00132 -0.00540 -0.00410 1.94447 A21 1.93919 -0.00030 0.00105 -0.00284 -0.00180 1.93739 A22 1.90624 -0.00025 -0.00006 -0.00450 -0.00456 1.90168 A23 1.89853 0.00036 -0.00140 0.00606 0.00467 1.90319 A24 1.86071 0.00028 0.00019 0.00474 0.00493 1.86564 A25 1.91263 0.00002 -0.00409 0.00251 -0.00175 1.91087 A26 1.91096 0.00027 -0.00038 0.00171 0.00131 1.91228 A27 1.98677 -0.00028 0.00384 -0.00722 -0.00339 1.98338 A28 1.95992 -0.00020 -0.00337 -0.00299 -0.00647 1.95345 A29 1.85749 0.00069 0.00456 0.00821 0.01286 1.87035 A30 1.83575 -0.00052 -0.00007 -0.00252 -0.00264 1.83311 A31 1.91094 0.00027 -0.00038 0.00172 0.00132 1.91227 A32 1.91271 0.00002 -0.00409 0.00246 -0.00179 1.91092 A33 1.98671 -0.00028 0.00383 -0.00721 -0.00338 1.98333 A34 1.95993 -0.00020 -0.00337 -0.00300 -0.00647 1.95345 A35 1.83574 -0.00052 -0.00007 -0.00252 -0.00263 1.83311 A36 1.85749 0.00069 0.00455 0.00823 0.01287 1.87036 A37 2.11293 0.00103 0.00350 0.00499 0.00849 2.12142 A38 1.99394 0.00013 -0.00063 0.00296 0.00232 1.99627 A39 2.17626 -0.00116 -0.00287 -0.00801 -0.01089 2.16537 A40 1.99391 0.00013 -0.00062 0.00298 0.00235 1.99627 A41 2.11293 0.00103 0.00351 0.00499 0.00849 2.12142 A42 2.17628 -0.00116 -0.00288 -0.00803 -0.01091 2.16537 A43 1.90304 -0.00004 -0.00082 -0.00125 -0.00204 1.90100 A44 1.90301 -0.00004 -0.00082 -0.00123 -0.00201 1.90099 A45 1.88846 0.00108 0.00189 0.00320 0.00502 1.89348 A46 1.89502 0.00030 0.00229 0.00483 0.00698 1.90200 A47 1.92153 0.00034 0.00103 0.00510 0.00608 1.92761 A48 1.89499 0.00030 0.00229 0.00483 0.00698 1.90197 A49 1.92156 0.00034 0.00105 0.00508 0.00607 1.92763 A50 1.94117 -0.00227 -0.00806 -0.02240 -0.03044 1.91073 D1 -1.05388 0.00043 -0.00160 0.00332 0.00172 -1.05216 D2 3.11799 0.00014 0.00003 0.00044 0.00049 3.11848 D3 0.96077 -0.00027 0.00062 -0.00472 -0.00409 0.95668 D4 1.08370 0.00012 -0.00073 -0.00487 -0.00559 1.07811 D5 -1.02761 -0.00018 0.00091 -0.00775 -0.00683 -1.03444 D6 3.09836 -0.00058 0.00149 -0.01290 -0.01141 3.08695 D7 3.10818 0.00051 -0.00132 0.00170 0.00037 3.10855 D8 0.99687 0.00022 0.00032 -0.00118 -0.00087 0.99600 D9 -1.16036 -0.00019 0.00090 -0.00634 -0.00545 -1.16580 D10 -0.00005 0.00000 -0.00001 0.00007 0.00006 0.00001 D11 2.11201 -0.00036 0.00003 -0.00763 -0.00761 2.10440 D12 -2.09645 -0.00033 0.00179 -0.00710 -0.00530 -2.10175 D13 -2.11218 0.00036 -0.00004 0.00780 0.00777 -2.10441 D14 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00002 D15 2.07460 0.00003 0.00177 0.00064 0.00242 2.07701 D16 2.09634 0.00033 -0.00180 0.00722 0.00542 2.10175 D17 -2.07479 -0.00003 -0.00176 -0.00047 -0.00225 -2.07704 D18 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D19 -3.07151 -0.00039 -0.00543 -0.00456 -0.00992 -3.08143 D20 1.05482 -0.00034 0.00207 -0.00361 -0.00155 1.05327 D21 -0.99400 0.00031 0.00006 0.00294 0.00300 -0.99099 D22 -0.94999 -0.00028 -0.00619 -0.00320 -0.00933 -0.95932 D23 -3.10684 -0.00023 0.00131 -0.00225 -0.00096 -3.10780 D24 1.12752 0.00042 -0.00070 0.00430 0.00359 1.13112 D25 1.18052 -0.00014 -0.00745 -0.00037 -0.00777 1.17275 D26 -0.97633 -0.00008 0.00004 0.00058 0.00060 -0.97573 D27 -3.02515 0.00057 -0.00197 0.00713 0.00515 -3.02000 D28 -1.01191 0.00027 -0.00084 0.00424 0.00340 -1.00852 D29 2.11885 0.00011 -0.00036 -0.00179 -0.00218 2.11666 D30 1.02841 0.00004 -0.00026 0.00053 0.00031 1.02872 D31 -2.12401 -0.00012 0.00021 -0.00549 -0.00527 -2.12928 D32 3.13076 0.00010 -0.00132 0.00185 0.00054 3.13130 D33 -0.02167 -0.00006 -0.00085 -0.00418 -0.00503 -0.02670 D34 1.05400 -0.00043 0.00161 -0.00343 -0.00183 1.05217 D35 -1.08355 -0.00012 0.00073 0.00474 0.00547 -1.07809 D36 -3.10805 -0.00051 0.00132 -0.00180 -0.00048 -3.10853 D37 -3.11789 -0.00014 -0.00002 -0.00054 -0.00058 -3.11847 D38 1.02774 0.00018 -0.00091 0.00763 0.00672 1.03446 D39 -0.99675 -0.00022 -0.00031 0.00109 0.00078 -0.99598 D40 -0.96070 0.00027 -0.00061 0.00464 0.00402 -0.95668 D41 -3.09825 0.00059 -0.00150 0.01281 0.01131 -3.08694 D42 1.16044 0.00019 -0.00091 0.00627 0.00537 1.16581 D43 -1.05503 0.00034 -0.00205 0.00371 0.00167 -1.05336 D44 3.07126 0.00039 0.00544 0.00469 0.01006 3.08132 D45 0.99373 -0.00031 -0.00004 -0.00282 -0.00286 0.99087 D46 3.10668 0.00023 -0.00128 0.00232 0.00105 3.10774 D47 0.94979 0.00028 0.00620 0.00330 0.00944 0.95923 D48 -1.12774 -0.00042 0.00073 -0.00421 -0.00347 -1.13122 D49 0.97611 0.00008 -0.00003 -0.00047 -0.00047 0.97564 D50 -1.18078 0.00014 0.00746 0.00052 0.00792 -1.17286 D51 3.02487 -0.00057 0.00198 -0.00699 -0.00500 3.01988 D52 -2.11916 -0.00010 0.00041 0.00201 0.00245 -2.11671 D53 1.01195 -0.00027 0.00090 -0.00439 -0.00349 1.00846 D54 2.12376 0.00013 -0.00017 0.00567 0.00550 2.12926 D55 -1.02831 -0.00004 0.00032 -0.00072 -0.00044 -1.02876 D56 0.02131 0.00006 0.00088 0.00443 0.00532 0.02663 D57 -3.13076 -0.00010 0.00137 -0.00197 -0.00062 -3.13138 D58 0.00013 0.00000 -0.00002 -0.00005 -0.00006 0.00007 D59 2.12896 0.00008 -0.00807 0.00228 -0.00575 2.12321 D60 -2.14122 0.00050 -0.00433 0.00912 0.00481 -2.13641 D61 -2.12860 -0.00009 0.00805 -0.00243 0.00558 -2.12303 D62 0.00022 0.00000 0.00000 -0.00010 -0.00011 0.00012 D63 2.01323 0.00041 0.00373 0.00674 0.01045 2.02368 D64 2.14157 -0.00050 0.00430 -0.00924 -0.00496 2.13661 D65 -2.01279 -0.00042 -0.00375 -0.00691 -0.01064 -2.02343 D66 0.00022 0.00000 -0.00001 -0.00008 -0.00009 0.00013 D67 1.89901 -0.00016 0.00195 -0.01023 -0.00825 1.89075 D68 -2.27553 0.00018 0.00208 -0.00581 -0.00362 -2.27915 D69 -0.19285 0.00002 0.00034 -0.00656 -0.00622 -0.19907 D70 -1.89930 0.00016 -0.00193 0.01033 0.00837 -1.89093 D71 0.19249 -0.00002 -0.00033 0.00669 0.00636 0.19885 D72 2.27517 -0.00018 -0.00205 0.00594 0.00377 2.27894 D73 -0.00004 0.00000 -0.00004 0.00012 0.00007 0.00003 D74 -3.13035 0.00015 -0.00060 0.00630 0.00567 -3.12468 D75 3.13063 -0.00016 0.00053 -0.00646 -0.00590 3.12473 D76 0.00033 -0.00001 -0.00003 -0.00027 -0.00031 0.00002 D77 -0.32055 -0.00026 0.00013 -0.01226 -0.01218 -0.33273 D78 -2.37414 -0.00137 -0.00472 -0.02242 -0.02723 -2.40137 D79 1.78016 0.00102 0.00310 -0.00106 0.00209 1.78225 D80 0.32070 0.00026 -0.00013 0.01221 0.01213 0.33283 D81 2.37431 0.00137 0.00472 0.02237 0.02718 2.40149 D82 -1.77999 -0.00102 -0.00310 0.00099 -0.00215 -1.78214 Item Value Threshold Converged? Maximum Force 0.005098 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.060049 0.001800 NO RMS Displacement 0.009016 0.001200 NO Predicted change in Energy=-3.421494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691373 -0.777166 1.434972 2 6 0 0.790696 -1.295027 -0.026476 3 6 0 0.790862 1.294939 -0.026985 4 6 0 0.691479 0.777644 1.434669 5 1 0 -0.218805 -1.176431 1.892514 6 1 0 1.535038 -1.169284 2.010797 7 1 0 -0.218649 1.177208 1.892039 8 1 0 1.535197 1.169869 2.010347 9 6 0 -0.431856 -0.776126 -0.825092 10 1 0 -0.405211 -1.184488 -1.838837 11 6 0 -0.431791 0.775895 -0.825349 12 1 0 -0.405230 1.183922 -1.839232 13 1 0 0.816307 2.387463 -0.052119 14 1 0 0.815981 -2.387563 -0.051210 15 6 0 2.014204 0.669188 -0.666354 16 1 0 2.819533 1.278222 -1.070269 17 6 0 2.014132 -0.669678 -0.666072 18 1 0 2.819403 -1.278969 -1.069713 19 8 0 -1.688786 1.146781 -0.254100 20 8 0 -1.688957 -1.146708 -0.253890 21 6 0 -2.291788 0.000135 0.310184 22 1 0 -3.358898 0.000168 0.062085 23 1 0 -2.169281 0.000236 1.404406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553665 0.000000 3 C 2.537879 2.589965 0.000000 4 C 1.554810 2.537864 1.553674 0.000000 5 H 1.094158 2.171562 3.288096 2.203781 0.000000 6 H 1.094122 2.172633 3.283100 2.198646 1.757842 7 H 2.203775 3.288072 2.171549 1.094154 2.353639 8 H 2.198645 3.283084 2.172648 1.094123 2.931814 9 C 2.523793 1.549735 2.534033 2.963546 2.755180 10 H 3.476525 2.174182 3.295596 3.970961 3.736013 11 C 2.963535 2.534046 1.549732 2.523771 3.353166 12 H 3.970996 3.295681 2.174212 3.476530 4.419497 13 H 3.498846 3.682668 1.093110 2.194912 4.189797 14 H 2.194914 1.093109 3.682668 3.498839 2.513104 15 C 2.873568 2.400949 1.515560 2.485088 3.865288 16 H 3.876844 3.439083 2.281278 3.324741 4.902541 17 C 2.485081 1.515566 2.400946 2.873545 3.433536 18 H 3.324720 2.281283 3.439079 3.876809 4.244527 19 O 3.495667 3.487416 2.494431 2.941746 3.487995 20 O 2.941901 2.494473 3.487496 3.495832 2.601784 21 C 3.281553 3.360430 3.360495 3.281595 2.861002 22 H 4.346695 4.347931 4.347973 4.346724 3.820346 23 H 2.964562 3.533637 3.533777 2.964663 2.329625 6 7 8 9 10 6 H 0.000000 7 H 2.931816 0.000000 8 H 2.339153 1.757847 0.000000 9 C 3.473544 3.353173 3.961806 0.000000 10 H 4.310972 4.419484 4.911659 1.093228 0.000000 11 C 3.961800 2.755118 3.473532 1.552021 2.207026 12 H 4.911715 3.735939 4.310999 2.207029 2.368410 13 H 4.174044 2.513087 2.500621 3.487649 4.176518 14 H 2.500624 4.189782 4.174041 2.180073 2.476754 15 C 3.282791 3.433525 2.764934 2.845583 3.265640 16 H 4.139225 4.244529 3.339380 3.853828 4.129723 17 C 2.764916 3.865259 3.282763 2.453461 2.737449 18 H 3.339336 4.902503 4.139174 3.298996 3.316416 19 O 4.570225 2.601565 3.939838 2.367167 3.097381 20 O 3.939982 3.488180 4.570390 1.429653 2.039972 21 C 4.347898 2.861060 4.347947 2.313175 3.095285 22 H 5.395897 3.820382 5.395933 3.155518 3.706909 23 H 3.931598 2.329810 3.931712 2.931219 3.877387 11 12 13 14 15 11 C 0.000000 12 H 1.093229 0.000000 13 H 2.180088 2.476779 0.000000 14 H 3.487649 4.176588 4.775027 0.000000 15 C 2.453478 2.737564 2.182821 3.340340 0.000000 16 H 3.299003 3.316518 2.505984 4.300080 1.087485 17 C 2.845626 3.265800 3.340334 2.182830 1.338867 18 H 3.853886 4.129922 4.300071 2.505998 2.146244 19 O 1.429657 2.039985 2.802781 4.336659 3.756353 20 O 2.367158 3.097273 4.336753 2.802769 4.144998 21 C 2.313186 3.095229 3.935842 3.935726 4.465739 22 H 3.155511 3.706809 4.810879 4.810792 5.463372 23 H 2.931267 3.877392 4.090728 4.090501 4.715622 16 17 18 19 20 16 H 0.000000 17 C 2.146244 0.000000 18 H 2.557192 1.087485 0.000000 19 O 4.583487 4.144978 5.183943 0.000000 20 O 5.183941 3.756370 4.583489 2.293489 0.000000 21 C 5.446536 4.465721 5.446512 1.413090 1.413094 22 H 6.410043 5.463365 6.410036 2.050358 2.050334 23 H 5.713626 4.715570 5.713545 2.072699 2.072712 21 22 23 21 C 0.000000 22 H 1.095572 0.000000 23 H 1.101058 1.793604 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 -0.695247 0.777288 1.433781 2 6 0 -0.796050 1.294990 -0.027621 3 6 0 -0.796118 -1.294975 -0.027856 4 6 0 -0.695294 -0.777522 1.433643 5 1 0 0.215372 1.176636 1.890372 6 1 0 -1.538351 1.169435 2.010408 7 1 0 0.215306 -1.177002 1.890146 8 1 0 -1.538421 -1.169718 2.010206 9 6 0 0.425723 0.776052 -0.827403 10 1 0 0.398050 1.184305 -1.841164 11 6 0 0.425717 -0.775969 -0.827496 12 1 0 0.398159 -1.184105 -1.841309 13 1 0 -0.821546 -2.387503 -0.052849 14 1 0 -0.821402 2.387524 -0.052446 15 6 0 -2.020122 -0.669339 -0.666068 16 1 0 -2.825830 -1.278446 -1.069114 17 6 0 -2.020100 0.669528 -0.665928 18 1 0 -2.825798 1.278745 -1.068828 19 8 0 1.683297 -1.146747 -0.257464 20 8 0 1.683380 1.146743 -0.257496 21 6 0 2.286818 -0.000018 0.306096 22 1 0 3.353680 -0.000037 0.056931 23 1 0 2.165405 -0.000008 1.400439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115973 1.1830285 1.0837285 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 677.1228095318 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\exo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000670 -0.000004 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) = -500.584850424 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000143329 0.000260464 -0.000115436 2 6 0.001111387 0.000597351 -0.000412010 3 6 0.001111244 -0.000597515 -0.000408858 4 6 0.000144744 -0.000259473 -0.000117012 5 1 -0.000332282 -0.000113757 0.000192905 6 1 0.000318041 0.000008058 0.000062476 7 1 -0.000333618 0.000114582 0.000194898 8 1 0.000317437 -0.000007830 0.000061344 9 6 -0.000801027 -0.001263717 0.000974677 10 1 -0.000139204 -0.000282332 -0.000623741 11 6 -0.000800585 0.001264723 0.000978948 12 1 -0.000137379 0.000282500 -0.000622997 13 1 -0.000150071 0.000605955 0.000171983 14 1 -0.000148600 -0.000606192 0.000173016 15 6 0.000028841 0.001072876 0.000234397 16 1 -0.000188715 -0.000435708 0.000046450 17 6 0.000027061 -0.001074515 0.000234661 18 1 -0.000189560 0.000435487 0.000044720 19 8 0.000543347 -0.001254338 -0.000664426 20 8 0.000546006 0.001254997 -0.000659433 21 6 -0.000277017 -0.000003301 -0.000579320 22 1 -0.000833720 0.000001582 0.000008333 23 1 0.000040339 0.000000104 0.000824423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264723 RMS 0.000561282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837825 RMS 0.000282247 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=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5567D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01127 0.01278 0.01608 Eigenvalues --- 0.01831 0.01970 0.02800 0.03131 0.03617 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07451 0.07644 0.07760 0.07798 0.08198 Eigenvalues --- 0.08457 0.08761 0.08870 0.10195 0.10269 Eigenvalues --- 0.11830 0.12033 0.12238 0.14976 0.15985 Eigenvalues --- 0.16309 0.19024 0.20794 0.23677 0.24186 Eigenvalues --- 0.25477 0.25785 0.27280 0.27767 0.27803 Eigenvalues --- 0.30066 0.32620 0.32903 0.32938 0.32941 Eigenvalues --- 0.33110 0.33157 0.33252 0.33286 0.33744 Eigenvalues --- 0.34293 0.35726 0.36105 0.36217 0.36763 Eigenvalues --- 0.38201 0.39339 0.51232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64455417D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02803 -0.02803 Iteration 1 RMS(Cart)= 0.00480608 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 2.93600 0.00016 0.00013 0.00073 0.00086 2.93686 R2 2.93816 -0.00005 0.00008 -0.00016 -0.00009 2.93808 R3 2.06766 0.00040 -0.00006 0.00097 0.00090 2.06856 R4 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R5 2.92857 0.00083 -0.00002 0.00296 0.00293 2.93151 R6 2.06568 0.00060 -0.00002 0.00160 0.00157 2.06725 R7 2.86400 -0.00029 -0.00017 -0.00111 -0.00128 2.86272 R8 2.93602 0.00016 0.00013 0.00072 0.00085 2.93686 R9 2.92857 0.00083 -0.00002 0.00296 0.00294 2.93151 R10 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R11 2.86399 -0.00029 -0.00017 -0.00110 -0.00127 2.86272 R12 2.06765 0.00040 -0.00006 0.00097 0.00091 2.06856 R13 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R14 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R15 2.93289 0.00082 0.00013 0.00305 0.00319 2.93608 R16 2.70165 -0.00041 -0.00042 -0.00192 -0.00234 2.69931 R17 2.06590 0.00068 -0.00001 0.00187 0.00186 2.06776 R18 2.70166 -0.00041 -0.00042 -0.00193 -0.00234 2.69932 R19 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R20 2.53009 0.00053 0.00012 0.00129 0.00141 2.53150 R21 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R22 2.67035 -0.00015 -0.00042 -0.00139 -0.00182 2.66853 R23 2.67036 -0.00015 -0.00043 -0.00140 -0.00183 2.66853 R24 2.07033 0.00081 0.00012 0.00257 0.00269 2.07302 R25 2.08070 0.00082 0.00020 0.00282 0.00302 2.08372 A1 1.91042 0.00009 0.00003 0.00037 0.00040 1.91081 A2 1.90170 0.00002 -0.00013 0.00079 0.00066 1.90236 A3 1.90319 -0.00006 0.00013 -0.00095 -0.00082 1.90237 A4 1.94448 -0.00007 -0.00011 0.00031 0.00019 1.94467 A5 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A6 1.86563 0.00006 0.00014 0.00104 0.00117 1.86680 A7 1.89938 0.00022 -0.00002 0.00139 0.00137 1.90075 A8 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93324 A9 1.88709 -0.00026 0.00002 -0.00168 -0.00166 1.88543 A10 1.91904 -0.00010 0.00004 -0.00031 -0.00027 1.91877 A11 1.85583 0.00005 -0.00014 0.00010 -0.00004 1.85579 A12 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A13 1.89935 0.00022 -0.00002 0.00141 0.00139 1.90073 A14 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A15 1.88709 -0.00026 0.00002 -0.00169 -0.00167 1.88543 A16 1.91906 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A17 1.85585 0.00005 -0.00014 0.00009 -0.00005 1.85581 A18 1.96511 0.00014 0.00009 0.00201 0.00210 1.96721 A19 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A20 1.94447 -0.00007 -0.00011 0.00031 0.00020 1.94467 A21 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A22 1.90168 0.00003 -0.00013 0.00081 0.00068 1.90236 A23 1.90319 -0.00006 0.00013 -0.00096 -0.00083 1.90236 A24 1.86564 0.00006 0.00014 0.00103 0.00117 1.86681 A25 1.91087 -0.00011 -0.00005 -0.00087 -0.00093 1.90995 A26 1.91228 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A27 1.98338 0.00070 -0.00010 0.00576 0.00567 1.98905 A28 1.95345 0.00017 -0.00018 -0.00117 -0.00135 1.95210 A29 1.87035 -0.00020 0.00036 -0.00150 -0.00114 1.86921 A30 1.83311 -0.00041 -0.00007 -0.00173 -0.00180 1.83131 A31 1.91227 -0.00015 0.00004 -0.00048 -0.00045 1.91182 A32 1.91092 -0.00011 -0.00005 -0.00089 -0.00095 1.90997 A33 1.98333 0.00070 -0.00009 0.00578 0.00569 1.98902 A34 1.95345 0.00017 -0.00018 -0.00117 -0.00136 1.95209 A35 1.83311 -0.00041 -0.00007 -0.00173 -0.00180 1.83131 A36 1.87036 -0.00020 0.00036 -0.00150 -0.00114 1.86922 A37 2.12142 0.00024 0.00024 0.00224 0.00247 2.12389 A38 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A39 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A40 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A41 2.12142 0.00024 0.00024 0.00224 0.00247 2.12389 A42 2.16537 -0.00029 -0.00031 -0.00259 -0.00290 2.16247 A43 1.90100 0.00084 -0.00006 0.00363 0.00358 1.90458 A44 1.90099 0.00084 -0.00006 0.00364 0.00359 1.90458 A45 1.89348 -0.00081 0.00014 -0.00301 -0.00287 1.89061 A46 1.90200 0.00033 0.00020 0.00258 0.00278 1.90478 A47 1.92761 0.00015 0.00017 0.00036 0.00053 1.92815 A48 1.90197 0.00033 0.00020 0.00260 0.00280 1.90476 A49 1.92763 0.00015 0.00017 0.00037 0.00053 1.92816 A50 1.91073 -0.00014 -0.00085 -0.00282 -0.00367 1.90705 D1 -1.05216 0.00001 0.00005 0.00047 0.00052 -1.05164 D2 3.11848 0.00002 0.00001 0.00085 0.00087 3.11934 D3 0.95668 0.00005 -0.00011 0.00042 0.00031 0.95699 D4 1.07811 0.00000 -0.00016 0.00158 0.00142 1.07953 D5 -1.03444 0.00001 -0.00019 0.00196 0.00177 -1.03267 D6 3.08695 0.00004 -0.00032 0.00153 0.00121 3.08816 D7 3.10855 0.00005 0.00001 0.00272 0.00274 3.11128 D8 0.99600 0.00006 -0.00002 0.00311 0.00308 0.99908 D9 -1.16580 0.00009 -0.00015 0.00268 0.00253 -1.16327 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 2.10440 0.00005 -0.00021 0.00143 0.00122 2.10562 D12 -2.10175 0.00005 -0.00015 0.00192 0.00177 -2.09998 D13 -2.10441 -0.00005 0.00022 -0.00145 -0.00123 -2.10564 D14 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D15 2.07701 0.00000 0.00007 0.00049 0.00056 2.07757 D16 2.10175 -0.00005 0.00015 -0.00194 -0.00179 2.09997 D17 -2.07704 0.00000 -0.00006 -0.00049 -0.00055 -2.07759 D18 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08143 -0.00011 -0.00028 -0.00332 -0.00360 -3.08503 D20 1.05327 -0.00015 -0.00004 -0.00097 -0.00101 1.05226 D21 -0.99099 0.00002 0.00008 -0.00205 -0.00197 -0.99297 D22 -0.95932 -0.00009 -0.00026 -0.00441 -0.00467 -0.96399 D23 -3.10780 -0.00013 -0.00003 -0.00205 -0.00208 -3.10988 D24 1.13112 0.00004 0.00010 -0.00314 -0.00304 1.12807 D25 1.17275 0.00005 -0.00022 -0.00210 -0.00232 1.17043 D26 -0.97573 0.00001 0.00002 0.00025 0.00027 -0.97546 D27 -3.02000 0.00018 0.00014 -0.00084 -0.00069 -3.02069 D28 -1.00852 -0.00004 0.00010 -0.00049 -0.00040 -1.00892 D29 2.11666 -0.00007 -0.00006 0.00069 0.00063 2.11729 D30 1.02872 0.00012 0.00001 0.00035 0.00036 1.02908 D31 -2.12928 0.00009 -0.00015 0.00153 0.00138 -2.12790 D32 3.13130 0.00011 0.00002 0.00121 0.00122 3.13253 D33 -0.02670 0.00008 -0.00014 0.00239 0.00225 -0.02445 D34 1.05217 0.00000 -0.00005 -0.00046 -0.00051 1.05166 D35 -1.07809 0.00000 0.00015 -0.00158 -0.00142 -1.07951 D36 -3.10853 -0.00005 -0.00001 -0.00273 -0.00274 -3.11126 D37 -3.11847 -0.00002 -0.00002 -0.00084 -0.00086 -3.11933 D38 1.03446 -0.00001 0.00019 -0.00196 -0.00178 1.03268 D39 -0.99598 -0.00006 0.00002 -0.00311 -0.00309 -0.99907 D40 -0.95668 -0.00004 0.00011 -0.00041 -0.00029 -0.95698 D41 -3.08694 -0.00004 0.00032 -0.00153 -0.00121 -3.08815 D42 1.16581 -0.00009 0.00015 -0.00268 -0.00252 1.16328 D43 -1.05336 0.00015 0.00005 0.00102 0.00107 -1.05229 D44 3.08132 0.00011 0.00028 0.00339 0.00367 3.08499 D45 0.99087 -0.00002 -0.00008 0.00213 0.00205 0.99292 D46 3.10774 0.00013 0.00003 0.00210 0.00213 3.10987 D47 0.95923 0.00009 0.00026 0.00447 0.00474 0.96396 D48 -1.13122 -0.00004 -0.00010 0.00321 0.00311 -1.12810 D49 0.97564 -0.00001 -0.00001 -0.00020 -0.00021 0.97543 D50 -1.17286 -0.00005 0.00022 0.00217 0.00239 -1.17047 D51 3.01988 -0.00018 -0.00014 0.00091 0.00077 3.02064 D52 -2.11671 0.00007 0.00007 -0.00063 -0.00056 -2.11727 D53 1.00846 0.00004 -0.00010 0.00057 0.00047 1.00893 D54 2.12926 -0.00009 0.00015 -0.00148 -0.00133 2.12793 D55 -1.02876 -0.00012 -0.00001 -0.00029 -0.00030 -1.02906 D56 0.02663 -0.00008 0.00015 -0.00232 -0.00218 0.02446 D57 -3.13138 -0.00010 -0.00002 -0.00113 -0.00115 -3.13252 D58 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D59 2.12321 -0.00013 -0.00016 -0.00230 -0.00246 2.12075 D60 -2.13641 -0.00052 0.00013 -0.00566 -0.00552 -2.14193 D61 -2.12303 0.00013 0.00016 0.00218 0.00234 -2.12069 D62 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00004 D63 2.02368 -0.00039 0.00029 -0.00343 -0.00313 2.02054 D64 2.13661 0.00052 -0.00014 0.00553 0.00539 2.14200 D65 -2.02343 0.00039 -0.00030 0.00328 0.00298 -2.02045 D66 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00005 D67 1.89075 -0.00006 -0.00023 0.00252 0.00228 1.89304 D68 -2.27915 0.00010 -0.00010 0.00397 0.00387 -2.27528 D69 -0.19907 0.00000 -0.00017 0.00104 0.00086 -0.19820 D70 -1.89093 0.00006 0.00023 -0.00241 -0.00218 -1.89311 D71 0.19885 0.00000 0.00018 -0.00091 -0.00073 0.19811 D72 2.27894 -0.00010 0.00011 -0.00385 -0.00375 2.27519 D73 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D74 -3.12468 0.00002 0.00016 -0.00132 -0.00116 -3.12584 D75 3.12473 -0.00002 -0.00017 0.00124 0.00107 3.12580 D76 0.00002 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D77 -0.33273 0.00015 -0.00034 0.00220 0.00186 -0.33088 D78 -2.40137 0.00004 -0.00076 -0.00066 -0.00142 -2.40280 D79 1.78225 -0.00009 0.00006 0.00096 0.00102 1.78326 D80 0.33283 -0.00015 0.00034 -0.00225 -0.00191 0.33091 D81 2.40149 -0.00004 0.00076 0.00060 0.00136 2.40285 D82 -1.78214 0.00009 -0.00006 -0.00101 -0.00107 -1.78322 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027364 0.001800 NO RMS Displacement 0.004803 0.001200 NO Predicted change in Energy=-3.118748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696598 -0.777153 1.437117 2 6 0 0.791695 -1.295732 -0.024840 3 6 0 0.791839 1.295635 -0.025327 4 6 0 0.696675 0.777612 1.436825 5 1 0 -0.212008 -1.176807 1.898572 6 1 0 1.543711 -1.167751 2.009499 7 1 0 -0.211895 1.177531 1.898119 8 1 0 1.543827 1.168338 2.009063 9 6 0 -0.433296 -0.776983 -0.822831 10 1 0 -0.405490 -1.184352 -1.838003 11 6 0 -0.433218 0.776725 -0.823110 12 1 0 -0.405416 1.183724 -1.838430 13 1 0 0.816216 2.389056 -0.048609 14 1 0 0.815946 -2.389165 -0.047723 15 6 0 2.013550 0.669569 -0.665911 16 1 0 2.819119 1.275733 -1.072379 17 6 0 2.013471 -0.670043 -0.665668 18 1 0 2.818961 -1.276448 -1.071932 19 8 0 -1.692140 1.144817 -0.257420 20 8 0 -1.692284 -1.144740 -0.257080 21 6 0 -2.299642 0.000160 0.303655 22 1 0 -3.367505 0.000179 0.052527 23 1 0 -2.183761 0.000326 1.400205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554119 0.000000 3 C 2.538556 2.591368 0.000000 4 C 1.554765 2.538553 1.554122 0.000000 5 H 1.094637 2.172804 3.289691 2.204239 0.000000 6 H 1.094435 2.172658 3.282392 2.197694 1.759243 7 H 2.204240 3.289680 2.172804 1.094636 2.354338 8 H 2.197693 3.282394 2.172656 1.094435 2.931701 9 C 2.526663 1.551288 2.536279 2.966420 2.759504 10 H 3.479486 2.175596 3.296927 3.973484 3.741589 11 C 2.966419 2.536282 1.551286 2.526651 3.357495 12 H 3.973498 3.296952 2.175611 3.479487 4.424331 13 H 3.499510 3.684947 1.093940 2.194894 4.190959 14 H 2.194898 1.093940 3.684947 3.499512 2.512880 15 C 2.872297 2.401315 1.514887 2.483411 3.865073 16 H 3.875178 3.438055 2.281793 3.324003 4.901962 17 C 2.483411 1.514888 2.401315 2.872305 3.432914 18 H 3.324011 2.281794 3.438055 3.875194 4.245068 19 O 3.503069 3.489958 2.499352 2.951567 3.497003 20 O 2.951640 2.499377 3.489986 3.503124 2.615163 21 C 3.296423 3.368027 3.368046 3.296426 2.878754 22 H 4.363286 4.357099 4.357110 4.363284 3.840616 23 H 2.983673 3.544554 3.544596 2.983694 2.349856 6 7 8 9 10 6 H 0.000000 7 H 2.931707 0.000000 8 H 2.336089 1.759248 0.000000 9 C 3.476111 3.357486 3.963952 0.000000 10 H 4.313112 4.424317 4.912729 1.094211 0.000000 11 C 3.963950 2.759477 3.476099 1.553707 2.208302 12 H 4.912748 3.741562 4.313118 2.208301 2.368077 13 H 4.173240 2.512878 2.500716 3.490631 4.178965 14 H 2.500731 4.190952 4.173249 2.181864 2.479634 15 C 3.279377 3.432911 2.761321 2.846786 3.265361 16 H 4.134640 4.245062 3.336643 3.854104 4.127506 17 C 2.761323 3.865073 3.279390 2.454141 2.736833 18 H 3.336659 4.901970 4.134668 3.299802 3.315484 19 O 4.577949 2.615061 3.950820 2.365944 3.094953 20 O 3.950895 3.497052 4.578006 1.428415 2.038804 21 C 4.364090 2.878750 4.364093 2.314340 3.094766 22 H 5.414225 3.840604 5.414222 3.159084 3.708200 23 H 3.953440 2.349890 3.953463 2.934319 3.879652 11 12 13 14 15 11 C 0.000000 12 H 1.094211 0.000000 13 H 2.181869 2.479651 0.000000 14 H 3.490629 4.178982 4.778221 0.000000 15 C 2.454153 2.736887 2.184332 3.342494 0.000000 16 H 3.299824 3.315558 2.509824 4.300476 1.087011 17 C 2.846790 3.265400 3.342495 2.184331 1.339613 18 H 3.854102 4.127539 4.300477 2.509823 2.144884 19 O 1.428419 2.038815 2.807772 4.338605 3.758305 20 O 2.365938 3.094906 4.338634 2.807782 4.146331 21 C 2.314344 3.094745 3.942015 3.941982 4.471218 22 H 3.159083 3.708163 4.818764 4.818742 5.469916 23 H 2.934335 3.879653 4.099385 4.099318 4.725901 16 17 18 19 20 16 H 0.000000 17 C 2.144884 0.000000 18 H 2.552181 1.087011 0.000000 19 O 4.586148 4.146316 5.184206 0.000000 20 O 5.184221 3.758311 4.586138 2.289557 0.000000 21 C 5.451813 4.471208 5.451795 1.412128 1.412127 22 H 6.416133 5.469909 6.416116 2.052587 2.052574 23 H 5.724434 4.725885 5.724408 2.073469 2.073480 21 22 23 21 C 0.000000 22 H 1.096994 0.000000 23 H 1.102656 1.793735 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 -0.705900 0.777320 1.433679 2 6 0 -0.797516 1.295687 -0.028575 3 6 0 -0.797535 -1.295681 -0.028694 4 6 0 -0.705902 -0.777445 1.433609 5 1 0 0.201579 1.177084 1.897254 6 1 0 -1.554401 1.167959 2.003973 7 1 0 0.201579 -1.177254 1.897137 8 1 0 -1.554404 -1.168130 2.003869 9 6 0 0.429410 0.776882 -0.823553 10 1 0 0.404018 1.184106 -1.838847 11 6 0 0.429406 -0.776825 -0.823610 12 1 0 0.404058 -1.183971 -1.838937 13 1 0 -0.821804 -2.389106 -0.051878 14 1 0 -0.821764 2.389115 -0.051672 15 6 0 -2.017737 -0.669765 -0.672294 16 1 0 -2.822300 -1.276024 -1.080606 17 6 0 -2.017722 0.669848 -0.672242 18 1 0 -2.822265 1.276157 -1.080522 19 8 0 1.686985 -1.144776 -0.254852 20 8 0 1.687019 1.144780 -0.254838 21 6 0 2.293086 -0.000010 0.307515 22 1 0 3.361548 -0.000014 0.058948 23 1 0 2.174577 -0.000026 1.403784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116380 1.1797038 1.0812122 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 676.7338568048 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\exo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000016 0.001520 -0.000005 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) = -500.584876134 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 -0.000081403 0.000174571 -0.000142243 2 6 0.000164353 0.000129562 -0.000055978 3 6 0.000165738 -0.000130164 -0.000053715 4 6 -0.000079522 -0.000174583 -0.000142915 5 1 -0.000135071 -0.000009725 0.000079448 6 1 0.000028169 -0.000072079 0.000014988 7 1 -0.000135029 0.000009921 0.000079835 8 1 0.000027725 0.000072128 0.000015439 9 6 -0.000170963 -0.000356370 0.000057767 10 1 -0.000000182 -0.000109270 -0.000043588 11 6 -0.000171544 0.000357108 0.000059868 12 1 0.000000422 0.000109979 -0.000043077 13 1 -0.000028148 0.000069200 0.000037838 14 1 -0.000027856 -0.000069242 0.000038609 15 6 -0.000078101 -0.000005767 0.000005115 16 1 -0.000061052 -0.000054620 0.000021541 17 6 -0.000077265 0.000005852 0.000006279 18 1 -0.000060611 0.000054686 0.000022624 19 8 0.000252411 0.000254459 -0.000151600 20 8 0.000252848 -0.000255288 -0.000147790 21 6 -0.000050809 -0.000000241 0.000597678 22 1 0.000118151 0.000000640 -0.000264755 23 1 0.000147738 -0.000000755 0.000008633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597678 RMS 0.000143821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329321 RMS 0.000089099 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= -2.57D-05 DEPred=-3.12D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6211D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01280 0.01609 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04929 0.04931 Eigenvalues --- 0.05187 0.05198 0.05731 0.06550 0.06889 Eigenvalues --- 0.07449 0.07644 0.07762 0.07814 0.08133 Eigenvalues --- 0.08173 0.08871 0.09500 0.10262 0.10292 Eigenvalues --- 0.11818 0.11998 0.12223 0.14572 0.15987 Eigenvalues --- 0.16330 0.19028 0.21037 0.23986 0.24199 Eigenvalues --- 0.25495 0.25787 0.27745 0.27806 0.28335 Eigenvalues --- 0.30260 0.32557 0.32903 0.32941 0.32945 Eigenvalues --- 0.33053 0.33148 0.33157 0.33286 0.33479 Eigenvalues --- 0.33885 0.35266 0.36096 0.36217 0.36237 Eigenvalues --- 0.38339 0.39341 0.51065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81987092D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84483 0.16800 -0.01283 Iteration 1 RMS(Cart)= 0.00207178 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93686 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R2 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R3 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R4 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R5 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R6 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R7 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R8 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93676 R9 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R10 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R11 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R12 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R13 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R14 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R15 2.93608 0.00033 -0.00043 0.00217 0.00174 2.93782 R16 2.69931 -0.00031 0.00017 -0.00077 -0.00060 2.69871 R17 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R18 2.69932 -0.00031 0.00017 -0.00078 -0.00060 2.69872 R19 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R20 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R21 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R22 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R23 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R24 2.07302 -0.00005 -0.00036 0.00035 -0.00002 2.07300 R25 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 A1 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A2 1.90236 0.00002 -0.00016 0.00038 0.00021 1.90258 A3 1.90237 -0.00004 0.00019 -0.00051 -0.00033 1.90204 A4 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A5 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A6 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86676 A7 1.90075 -0.00011 -0.00022 -0.00088 -0.00110 1.89965 A8 1.93324 0.00000 0.00023 -0.00061 -0.00039 1.93285 A9 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A10 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A11 1.85579 0.00003 -0.00006 0.00049 0.00043 1.85622 A12 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A13 1.90073 -0.00011 -0.00022 -0.00087 -0.00110 1.89964 A14 1.93323 0.00000 0.00023 -0.00060 -0.00038 1.93285 A15 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A16 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A17 1.85581 0.00003 -0.00006 0.00048 0.00042 1.85623 A18 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A19 1.91081 0.00003 -0.00005 0.00013 0.00008 1.91090 A20 1.94467 -0.00001 -0.00008 -0.00025 -0.00033 1.94434 A21 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A22 1.90236 0.00002 -0.00016 0.00038 0.00021 1.90257 A23 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A24 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86677 A25 1.90995 0.00006 0.00012 0.00026 0.00038 1.91033 A26 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A27 1.98905 -0.00018 -0.00092 -0.00029 -0.00122 1.98783 A28 1.95210 0.00000 0.00013 0.00084 0.00096 1.95306 A29 1.86921 0.00004 0.00034 -0.00003 0.00031 1.86952 A30 1.83131 0.00009 0.00025 -0.00040 -0.00016 1.83115 A31 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A32 1.90997 0.00006 0.00012 0.00024 0.00037 1.91034 A33 1.98902 -0.00018 -0.00093 -0.00027 -0.00120 1.98782 A34 1.95209 0.00001 0.00013 0.00084 0.00096 1.95306 A35 1.83131 0.00009 0.00025 -0.00041 -0.00016 1.83115 A36 1.86922 0.00004 0.00034 -0.00004 0.00031 1.86953 A37 2.12389 0.00000 -0.00028 0.00040 0.00013 2.12402 A38 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A39 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A40 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A41 2.12389 0.00000 -0.00027 0.00040 0.00013 2.12402 A42 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A43 1.90458 -0.00019 -0.00058 0.00032 -0.00026 1.90432 A44 1.90458 -0.00019 -0.00058 0.00032 -0.00026 1.90432 A45 1.89061 0.00017 0.00051 -0.00057 -0.00006 1.89055 A46 1.90478 -0.00017 -0.00034 -0.00085 -0.00120 1.90358 A47 1.92815 -0.00003 0.00000 0.00036 0.00036 1.92851 A48 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A49 1.92816 -0.00003 -0.00001 0.00036 0.00035 1.92851 A50 1.90705 0.00022 0.00018 0.00149 0.00167 1.90873 D1 -1.05164 -0.00008 -0.00006 -0.00088 -0.00094 -1.05258 D2 3.11934 0.00000 -0.00013 0.00026 0.00014 3.11948 D3 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D4 1.07953 -0.00006 -0.00029 -0.00087 -0.00116 1.07837 D5 -1.03267 0.00002 -0.00036 0.00028 -0.00008 -1.03275 D6 3.08816 -0.00005 -0.00033 -0.00054 -0.00087 3.08729 D7 3.11128 -0.00006 -0.00042 -0.00085 -0.00126 3.11002 D8 0.99908 0.00001 -0.00049 0.00030 -0.00019 0.99889 D9 -1.16327 -0.00006 -0.00046 -0.00052 -0.00098 -1.16425 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.10562 0.00004 -0.00029 0.00041 0.00012 2.10574 D12 -2.09998 0.00004 -0.00034 0.00045 0.00011 -2.09987 D13 -2.10564 -0.00004 0.00029 -0.00039 -0.00010 -2.10574 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 2.07757 -0.00001 -0.00006 0.00005 0.00000 2.07757 D16 2.09997 -0.00004 0.00035 -0.00044 -0.00009 2.09988 D17 -2.07759 0.00001 0.00006 -0.00004 0.00002 -2.07757 D18 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -3.08503 0.00008 0.00043 0.00156 0.00199 -3.08303 D20 1.05226 0.00005 0.00014 0.00058 0.00072 1.05298 D21 -0.99297 0.00006 0.00034 0.00152 0.00186 -0.99111 D22 -0.96399 0.00000 0.00060 0.00015 0.00076 -0.96323 D23 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11040 D24 1.12807 -0.00001 0.00052 0.00011 0.00062 1.12870 D25 1.17043 0.00006 0.00026 0.00128 0.00154 1.17197 D26 -0.97546 0.00003 -0.00003 0.00029 0.00026 -0.97520 D27 -3.02069 0.00005 0.00017 0.00123 0.00140 -3.01929 D28 -1.00892 0.00009 0.00011 0.00057 0.00068 -1.00824 D29 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D30 1.02908 0.00000 -0.00005 0.00000 -0.00005 1.02903 D31 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D32 3.13253 0.00003 -0.00018 0.00057 0.00038 3.13291 D33 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D34 1.05166 0.00008 0.00006 0.00086 0.00092 1.05258 D35 -1.07951 0.00006 0.00029 0.00085 0.00114 -1.07837 D36 -3.11126 0.00006 0.00042 0.00083 0.00125 -3.11002 D37 -3.11933 0.00000 0.00013 -0.00028 -0.00016 -3.11948 D38 1.03268 -0.00002 0.00036 -0.00030 0.00007 1.03275 D39 -0.99907 -0.00001 0.00049 -0.00032 0.00017 -0.99890 D40 -0.95698 0.00008 0.00010 0.00054 0.00064 -0.95634 D41 -3.08815 0.00005 0.00033 0.00053 0.00086 -3.08729 D42 1.16328 0.00006 0.00046 0.00051 0.00097 1.16425 D43 -1.05229 -0.00005 -0.00014 -0.00057 -0.00071 -1.05300 D44 3.08499 -0.00008 -0.00044 -0.00154 -0.00198 3.08301 D45 0.99292 -0.00006 -0.00035 -0.00149 -0.00184 0.99108 D46 3.10987 0.00003 -0.00032 0.00083 0.00052 3.11038 D47 0.96396 0.00000 -0.00061 -0.00014 -0.00075 0.96321 D48 -1.12810 0.00001 -0.00053 -0.00009 -0.00062 -1.12872 D49 0.97543 -0.00003 0.00003 -0.00028 -0.00025 0.97518 D50 -1.17047 -0.00006 -0.00027 -0.00125 -0.00152 -1.17200 D51 3.02064 -0.00005 -0.00018 -0.00120 -0.00138 3.01926 D52 -2.11727 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D53 1.00893 -0.00009 -0.00012 -0.00058 -0.00069 1.00824 D54 2.12793 0.00003 0.00028 -0.00052 -0.00024 2.12768 D55 -1.02906 0.00000 0.00004 -0.00001 0.00003 -1.02902 D56 0.02446 -0.00001 0.00041 -0.00107 -0.00067 0.02379 D57 -3.13252 -0.00003 0.00017 -0.00056 -0.00039 -3.13292 D58 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 D59 2.12075 0.00006 0.00031 0.00061 0.00092 2.12167 D60 -2.14193 0.00017 0.00092 0.00075 0.00167 -2.14027 D61 -2.12069 -0.00006 -0.00029 -0.00065 -0.00094 -2.12163 D62 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00003 D63 2.02054 0.00011 0.00062 0.00011 0.00073 2.02127 D64 2.14200 -0.00017 -0.00090 -0.00079 -0.00169 2.14031 D65 -2.02045 -0.00011 -0.00060 -0.00017 -0.00077 -2.02121 D66 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00003 D67 1.89304 -0.00010 -0.00046 -0.00202 -0.00248 1.89056 D68 -2.27528 -0.00010 -0.00065 -0.00190 -0.00255 -2.27783 D69 -0.19820 -0.00003 -0.00021 -0.00116 -0.00137 -0.19957 D70 -1.89311 0.00010 0.00045 0.00206 0.00251 -1.89060 D71 0.19811 0.00003 0.00020 0.00121 0.00141 0.19952 D72 2.27519 0.00010 0.00063 0.00195 0.00258 2.27777 D73 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 D74 -3.12584 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D75 3.12580 -0.00003 -0.00024 0.00054 0.00030 3.12610 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 -0.33088 -0.00008 -0.00044 -0.00194 -0.00238 -0.33326 D78 -2.40280 0.00011 -0.00013 -0.00011 -0.00024 -2.40304 D79 1.78326 -0.00003 -0.00013 -0.00164 -0.00177 1.78149 D80 0.33091 0.00008 0.00045 0.00191 0.00237 0.33328 D81 2.40285 -0.00011 0.00014 0.00008 0.00022 2.40307 D82 -1.78322 0.00003 0.00014 0.00161 0.00175 -1.78147 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012707 0.001800 NO RMS Displacement 0.002072 0.001200 NO Predicted change in Energy=-3.881051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694227 -0.777077 1.436060 2 6 0 0.791850 -1.295762 -0.025634 3 6 0 0.791991 1.295665 -0.026116 4 6 0 0.694314 0.777533 1.435772 5 1 0 -0.215440 -1.176474 1.896197 6 1 0 1.540348 -1.168108 2.009782 7 1 0 -0.215308 1.177201 1.895760 8 1 0 1.540481 1.168681 2.009346 9 6 0 -0.432925 -0.777443 -0.823967 10 1 0 -0.405797 -1.185849 -1.838913 11 6 0 -0.432847 0.777183 -0.824244 12 1 0 -0.405706 1.185221 -1.839337 13 1 0 0.816229 2.389232 -0.048858 14 1 0 0.815968 -2.389340 -0.047974 15 6 0 2.013918 0.669527 -0.665707 16 1 0 2.819691 1.275400 -1.071856 17 6 0 2.013845 -0.669995 -0.665457 18 1 0 2.819549 -1.276107 -1.071389 19 8 0 -1.690754 1.144972 -0.256909 20 8 0 -1.690887 -1.144900 -0.256543 21 6 0 -2.296278 0.000160 0.306557 22 1 0 -3.364480 0.000177 0.056910 23 1 0 -2.177037 0.000334 1.402839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554063 0.000000 3 C 2.538459 2.591426 0.000000 4 C 1.554610 2.538458 1.554065 0.000000 5 H 1.094869 2.173085 3.289631 2.204038 0.000000 6 H 1.094524 2.172433 3.282544 2.197903 1.759478 7 H 2.204038 3.289631 2.173084 1.094869 2.353675 8 H 2.197903 3.282541 2.172434 1.094524 2.931862 9 C 2.525509 1.551149 2.536683 2.965643 2.757865 10 H 3.478878 2.175871 3.298308 3.973496 3.739969 11 C 2.965636 2.536683 1.551148 2.525503 3.356313 12 H 3.973499 3.298323 2.175879 3.478879 4.423575 13 H 3.499340 3.685147 1.094072 2.194667 4.190685 14 H 2.194668 1.094072 3.685148 3.499341 2.512896 15 C 2.872572 2.401146 1.514671 2.483793 3.865372 16 H 3.875552 3.437673 2.281567 3.324650 4.902351 17 C 2.483793 1.514671 2.401146 2.872570 3.433410 18 H 3.324653 2.281568 3.437672 3.875553 4.245898 19 O 3.499793 3.489125 2.497999 2.947665 3.493068 20 O 2.947705 2.498011 3.489145 3.499837 2.610025 21 C 3.289832 3.365457 3.365473 3.289844 2.870768 22 H 4.356522 4.354463 4.354473 4.356529 3.831962 23 H 2.974833 3.540437 3.540470 2.974858 2.340116 6 7 8 9 10 6 H 0.000000 7 H 2.931860 0.000000 8 H 2.336789 1.759480 0.000000 9 C 3.475135 3.356323 3.963508 0.000000 10 H 4.312801 4.423581 4.913339 1.094370 0.000000 11 C 3.963504 2.757854 3.475130 1.554626 2.209927 12 H 4.913350 3.739955 4.312804 2.209925 2.371071 13 H 4.173370 2.512892 2.500098 3.491276 4.180771 14 H 2.500100 4.190686 4.173368 2.181768 2.479629 15 C 3.280154 3.433408 2.762101 2.847070 3.267086 16 H 4.135692 4.245893 3.337900 3.854235 4.129152 17 C 2.762105 3.865371 3.280149 2.454253 2.738206 18 H 3.337909 4.902352 4.135690 3.299768 3.316639 19 O 4.574740 2.609973 3.946816 2.366298 3.096220 20 O 3.946853 3.493121 4.574784 1.428098 2.038879 21 C 4.357238 2.870788 4.357252 2.314052 3.095736 22 H 5.407026 3.831975 5.407037 3.158267 3.708720 23 H 3.943677 2.340164 3.943707 2.933519 3.879855 11 12 13 14 15 11 C 0.000000 12 H 1.094370 0.000000 13 H 2.181769 2.479634 0.000000 14 H 3.491275 4.180785 4.778572 0.000000 15 C 2.454258 2.738235 2.184569 3.342655 0.000000 16 H 3.299778 3.316677 2.510181 4.300414 1.086881 17 C 2.847075 3.267117 3.342656 2.184569 1.339522 18 H 3.854239 4.129183 4.300415 2.510180 2.144554 19 O 1.428100 2.038884 2.806499 4.338049 3.757360 20 O 2.366295 3.096190 4.338070 2.806502 4.145496 21 C 2.314055 3.095722 3.939757 3.939731 4.468907 22 H 3.158265 3.708696 4.816336 4.816320 5.467848 23 H 2.933529 3.879855 4.095595 4.095544 4.721314 16 17 18 19 20 16 H 0.000000 17 C 2.144554 0.000000 18 H 2.551507 1.086881 0.000000 19 O 4.585332 4.145488 5.183419 0.000000 20 O 5.183426 3.757364 4.585327 2.289872 0.000000 21 C 5.449716 4.468901 5.449704 1.412355 1.412354 22 H 6.414380 5.467844 6.414372 2.051924 2.051918 23 H 5.719896 4.721301 5.719876 2.073989 2.073994 21 22 23 21 C 0.000000 22 H 1.096986 0.000000 23 H 1.102748 1.794866 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 -0.701522 0.777265 1.433543 2 6 0 -0.797440 1.295716 -0.028347 3 6 0 -0.797458 -1.295711 -0.028423 4 6 0 -0.701534 -0.777345 1.433498 5 1 0 0.207582 1.176777 1.894692 6 1 0 -1.548338 1.168345 2.006204 7 1 0 0.207563 -1.176899 1.894624 8 1 0 -1.548360 -1.168444 2.006133 9 6 0 0.428303 0.777330 -0.825150 10 1 0 0.402355 1.185576 -1.840191 11 6 0 0.428298 -0.777295 -0.825184 12 1 0 0.402377 -1.185494 -1.840244 13 1 0 -0.821617 -2.389283 -0.051022 14 1 0 -0.821584 2.389289 -0.050887 15 6 0 -2.018657 -0.669732 -0.669556 16 1 0 -2.823921 -1.275706 -1.076563 17 6 0 -2.018648 0.669791 -0.669516 18 1 0 -2.823901 1.275800 -1.076495 19 8 0 1.685551 -1.144936 -0.256304 20 8 0 1.685575 1.144936 -0.256296 21 6 0 2.290354 -0.000008 0.307699 22 1 0 3.358850 -0.000013 0.059315 23 1 0 2.169817 -0.000015 1.403839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115204 1.1809831 1.0821663 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 676.8647887392 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\exo product minimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000586 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879969 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002783 0.000059507 0.000022003 2 6 0.000071202 0.000032919 -0.000027005 3 6 0.000071529 -0.000033375 -0.000026065 4 6 0.000003063 -0.000059433 0.000021194 5 1 0.000043161 -0.000008760 -0.000009798 6 1 -0.000010317 -0.000010788 0.000020199 7 1 0.000043112 0.000008772 -0.000009563 8 1 -0.000010384 0.000010825 0.000020359 9 6 -0.000051714 -0.000088206 -0.000018811 10 1 -0.000019663 0.000013589 0.000027852 11 6 -0.000052438 0.000088720 -0.000018116 12 1 -0.000019295 -0.000013143 0.000028034 13 1 -0.000000247 -0.000013306 0.000003621 14 1 -0.000000187 0.000013351 0.000003893 15 6 -0.000069580 0.000046141 0.000038285 16 1 -0.000000615 0.000008634 -0.000004780 17 6 -0.000069724 -0.000046220 0.000038105 18 1 -0.000000446 -0.000008612 -0.000004360 19 8 0.000070527 0.000088901 -0.000086744 20 8 0.000070749 -0.000089653 -0.000084990 21 6 -0.000225361 0.000000222 0.000207991 22 1 0.000094002 0.000000265 -0.000025582 23 1 0.000059841 -0.000000351 -0.000115720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225361 RMS 0.000057763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109354 RMS 0.000024768 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= -3.83D-06 DEPred=-3.88D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.3016D-02 Trust test= 9.88D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01252 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03613 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05831 0.06551 0.06911 Eigenvalues --- 0.07441 0.07645 0.07762 0.07817 0.08173 Eigenvalues --- 0.08772 0.08867 0.09300 0.10262 0.10339 Eigenvalues --- 0.11814 0.11995 0.12223 0.14564 0.15988 Eigenvalues --- 0.16320 0.19028 0.20658 0.23361 0.24196 Eigenvalues --- 0.25474 0.25786 0.27743 0.27806 0.28790 Eigenvalues --- 0.29798 0.32396 0.32903 0.32935 0.32941 Eigenvalues --- 0.33154 0.33157 0.33286 0.33355 0.33852 Eigenvalues --- 0.34712 0.35327 0.36092 0.36217 0.36709 Eigenvalues --- 0.37113 0.39338 0.51068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00977834D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01655 -0.01649 -0.00791 0.00785 Iteration 1 RMS(Cart)= 0.00022175 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 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 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R4 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R5 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R6 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R7 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R8 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R9 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R10 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R11 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R12 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R13 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R14 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R15 2.93782 0.00007 -0.00001 0.00035 0.00034 2.93815 R16 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69854 R17 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R18 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R19 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R20 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R21 2.05391 0.00001 -0.00001 0.00001 -0.00001 2.05390 R22 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07275 R25 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 A1 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A2 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A3 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A4 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A5 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A6 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A7 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89988 A8 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A9 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A10 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A11 1.85622 0.00000 0.00005 -0.00012 -0.00007 1.85615 A12 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A13 1.89964 0.00004 -0.00001 0.00025 0.00024 1.89988 A14 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A15 1.88609 -0.00002 0.00001 -0.00003 -0.00002 1.88607 A16 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A17 1.85623 0.00000 0.00005 -0.00012 -0.00008 1.85615 A18 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A19 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A20 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A21 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A22 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90251 A23 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A24 1.86677 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A25 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A26 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A27 1.98783 0.00001 0.00001 0.00011 0.00012 1.98795 A28 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A29 1.86952 -0.00002 -0.00010 -0.00008 -0.00017 1.86935 A30 1.83115 0.00002 0.00002 0.00003 0.00005 1.83119 A31 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A32 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A33 1.98782 0.00001 0.00001 0.00012 0.00013 1.98794 A34 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A35 1.83115 0.00002 0.00002 0.00003 0.00004 1.83119 A36 1.86953 -0.00002 -0.00010 -0.00008 -0.00018 1.86935 A37 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A38 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A39 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A40 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A41 2.12402 -0.00001 -0.00006 0.00002 -0.00004 2.12398 A42 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A43 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A44 1.90432 -0.00002 0.00001 -0.00014 -0.00013 1.90419 A45 1.89055 0.00000 -0.00004 0.00003 -0.00002 1.89053 A46 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A47 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92828 A48 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A49 1.92851 -0.00002 -0.00004 -0.00019 -0.00023 1.92829 A50 1.90873 0.00006 0.00027 0.00047 0.00074 1.90946 D1 -1.05258 -0.00001 -0.00003 0.00002 0.00000 -1.05259 D2 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D3 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D4 1.07837 0.00001 0.00002 0.00008 0.00010 1.07847 D5 -1.03275 0.00000 0.00005 0.00000 0.00006 -1.03270 D6 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D7 3.11002 -0.00001 -0.00002 -0.00013 -0.00016 3.10986 D8 0.99889 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D9 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10574 0.00000 0.00006 -0.00007 0.00000 2.10574 D12 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D13 -2.10574 0.00000 -0.00006 0.00007 0.00000 -2.10574 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D16 2.09988 0.00001 -0.00004 0.00021 0.00016 2.10004 D17 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D20 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05293 D21 -0.99111 -0.00002 0.00001 -0.00011 -0.00011 -0.99121 D22 -0.96323 0.00000 0.00009 -0.00012 -0.00004 -0.96327 D23 -3.11040 0.00000 0.00000 -0.00005 -0.00005 -3.11045 D24 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D25 1.17197 -0.00001 0.00009 -0.00019 -0.00010 1.17187 D26 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D27 -3.01929 -0.00002 -0.00002 -0.00014 -0.00016 -3.01945 D28 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00827 D29 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D30 1.02903 0.00002 0.00000 0.00020 0.00020 1.02922 D31 -2.12767 0.00002 0.00005 0.00027 0.00032 -2.12735 D32 3.13291 0.00000 0.00000 0.00010 0.00011 3.13302 D33 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02356 D34 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05259 D35 -1.07837 -0.00001 -0.00002 -0.00008 -0.00010 -1.07847 D36 -3.11002 0.00001 0.00002 0.00013 0.00016 -3.10986 D37 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D38 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03270 D39 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D40 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D41 -3.08729 -0.00001 -0.00007 -0.00005 -0.00013 -3.08742 D42 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D43 -1.05300 0.00001 -0.00002 0.00009 0.00007 -1.05294 D44 3.08301 0.00001 -0.00011 0.00017 0.00006 3.08307 D45 0.99108 0.00002 -0.00001 0.00013 0.00012 0.99120 D46 3.11038 0.00000 0.00000 0.00006 0.00006 3.11044 D47 0.96321 0.00000 -0.00009 0.00013 0.00005 0.96326 D48 -1.12872 0.00001 0.00002 0.00009 0.00011 -1.12861 D49 0.97518 0.00000 0.00000 0.00012 0.00012 0.97530 D50 -1.17200 0.00001 -0.00009 0.00020 0.00011 -1.17188 D51 3.01926 0.00002 0.00002 0.00016 0.00017 3.01944 D52 -2.11824 0.00001 -0.00004 -0.00006 -0.00010 -2.11834 D53 1.00824 0.00001 0.00002 0.00001 0.00003 1.00827 D54 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12735 D55 -1.02902 -0.00002 0.00000 -0.00021 -0.00020 -1.02922 D56 0.02379 0.00000 -0.00005 -0.00018 -0.00023 0.02356 D57 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.12167 0.00000 0.00006 0.00000 0.00006 2.12174 D60 -2.14027 -0.00001 -0.00001 -0.00011 -0.00012 -2.14039 D61 -2.12163 0.00000 -0.00006 -0.00002 -0.00008 -2.12171 D62 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 2.02127 -0.00001 -0.00007 -0.00012 -0.00019 2.02108 D64 2.14031 0.00001 0.00001 0.00008 0.00010 2.14041 D65 -2.02121 0.00001 0.00007 0.00009 0.00016 -2.02105 D66 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D67 1.89056 -0.00001 0.00002 -0.00035 -0.00032 1.89023 D68 -2.27783 0.00000 -0.00001 -0.00021 -0.00022 -2.27805 D69 -0.19957 0.00000 0.00003 -0.00030 -0.00028 -0.19985 D70 -1.89060 0.00001 -0.00002 0.00037 0.00035 -1.89026 D71 0.19952 0.00000 -0.00003 0.00033 0.00030 0.19982 D72 2.27777 0.00000 0.00001 0.00024 0.00025 2.27802 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12611 0.00000 -0.00005 -0.00007 -0.00012 -3.12623 D75 3.12610 0.00000 0.00005 0.00008 0.00013 3.12623 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -0.33326 0.00000 0.00006 -0.00055 -0.00049 -0.33375 D78 -2.40304 0.00002 0.00021 -0.00045 -0.00024 -2.40328 D79 1.78149 -0.00004 -0.00005 -0.00088 -0.00092 1.78057 D80 0.33328 0.00000 -0.00006 0.00054 0.00048 0.33376 D81 2.40307 -0.00002 -0.00021 0.00044 0.00023 2.40330 D82 -1.78147 0.00004 0.00005 0.00086 0.00091 -1.78056 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001466 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-2.374319D-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) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5511 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0941 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5511 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5147 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.0949 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0945 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5546 -DE/DX = 0.0001 ! ! R16 R(9,20) 1.4281 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0944 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4281 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0869 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3395 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0869 -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) 1.097 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.1027 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 109.4864 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.0096 -DE/DX = 0.0 ! ! A3 A(2,1,6) 108.9789 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.4023 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.9354 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9577 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.8417 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.7444 -DE/DX = 0.0 ! ! A9 A(1,2,17) 108.0653 -DE/DX = 0.0 ! ! A10 A(9,2,14) 109.9316 -DE/DX = 0.0 ! ! A11 A(9,2,17) 106.3536 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.7394 -DE/DX = 0.0 ! ! A13 A(4,3,11) 108.8413 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.7442 -DE/DX = 0.0 ! ! A15 A(4,3,15) 108.0652 -DE/DX = 0.0 ! ! A16 A(11,3,13) 109.9317 -DE/DX = 0.0 ! ! A17 A(11,3,15) 106.354 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.7395 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4863 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.4023 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.9354 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.0095 -DE/DX = 0.0 ! ! A23 A(3,4,8) 108.9788 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.958 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4537 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.5241 -DE/DX = 0.0 ! ! A27 A(2,9,20) 113.8943 -DE/DX = 0.0 ! ! A28 A(10,9,11) 111.9021 -DE/DX = 0.0 ! ! A29 A(10,9,20) 107.1159 -DE/DX = 0.0 ! ! A30 A(11,9,20) 104.9171 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.5242 -DE/DX = 0.0 ! ! A32 A(3,11,12) 109.4543 -DE/DX = 0.0 ! ! A33 A(3,11,19) 113.8934 -DE/DX = 0.0 ! ! A34 A(9,11,12) 111.9019 -DE/DX = 0.0 ! ! A35 A(9,11,19) 104.9172 -DE/DX = 0.0 ! ! A36 A(12,11,19) 107.1161 -DE/DX = 0.0 ! ! A37 A(3,15,16) 121.6975 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.4098 -DE/DX = 0.0 ! ! A39 A(16,15,17) 123.8866 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.4098 -DE/DX = 0.0 ! ! A41 A(2,17,18) 121.6975 -DE/DX = 0.0 ! ! A42 A(15,17,18) 123.8866 -DE/DX = 0.0 ! ! A43 A(11,19,21) 109.1098 -DE/DX = 0.0 ! ! A44 A(9,20,21) 109.1097 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3205 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.0673 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.4952 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.0669 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.4957 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3619 -DE/DX = 0.0001 ! ! D1 D(4,1,2,9) -60.3086 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.733 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.7939 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.7861 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.1723 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 176.8886 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 178.1908 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.2324 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.7067 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.6503 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3136 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.6502 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0001 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 119.0361 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.314 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -119.0359 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0003 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -176.6448 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 60.3315 -DE/DX = 0.0 ! ! D21 D(1,2,9,20) -56.7862 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) -55.189 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -178.2128 -DE/DX = 0.0 ! ! D24 D(14,2,9,20) 64.6696 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 67.1488 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -55.8749 -DE/DX = 0.0 ! ! D27 D(17,2,9,20) -172.9926 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.7679 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 121.3667 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 58.9588 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -121.9065 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.5026 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -1.3627 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 60.3086 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -61.786 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -178.1908 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.7331 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.1722 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.2326 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.7941 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -176.8887 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.7065 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -60.3327 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.6433 -DE/DX = 0.0 ! ! D45 D(4,3,11,19) 56.7846 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 178.2119 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) 55.1879 -DE/DX = 0.0 ! ! D48 D(13,3,11,19) -64.6708 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 55.8736 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -67.1504 -DE/DX = 0.0 ! ! D51 D(15,3,11,19) 172.9909 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -121.3662 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.7679 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 121.9074 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -58.9586 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 1.363 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.5029 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0009 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) 121.563 -DE/DX = 0.0 ! ! D60 D(2,9,11,19) -122.6282 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) -121.5605 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0016 -DE/DX = 0.0 ! ! D63 D(10,9,11,19) 115.8104 -DE/DX = 0.0 ! ! D64 D(20,9,11,3) 122.631 -DE/DX = 0.0 ! ! D65 D(20,9,11,12) -115.8069 -DE/DX = 0.0 ! ! D66 D(20,9,11,19) 0.0019 -DE/DX = 0.0 ! ! D67 D(2,9,20,21) 108.3208 -DE/DX = 0.0 ! ! D68 D(10,9,20,21) -130.5098 -DE/DX = 0.0 ! ! D69 D(11,9,20,21) -11.4347 -DE/DX = 0.0 ! ! D70 D(3,11,19,21) -108.3236 -DE/DX = 0.0 ! ! D71 D(9,11,19,21) 11.4315 -DE/DX = 0.0 ! ! D72 D(12,11,19,21) 130.5066 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) -179.113 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) 179.1125 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) -0.0006 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) -19.0942 -DE/DX = 0.0 ! ! D78 D(11,19,21,22) -137.6841 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) 102.0721 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) 19.0955 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 137.6857 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -102.0704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694227 -0.777077 1.436060 2 6 0 0.791850 -1.295762 -0.025634 3 6 0 0.791991 1.295665 -0.026116 4 6 0 0.694314 0.777533 1.435772 5 1 0 -0.215440 -1.176474 1.896197 6 1 0 1.540348 -1.168108 2.009782 7 1 0 -0.215308 1.177201 1.895760 8 1 0 1.540481 1.168681 2.009346 9 6 0 -0.432925 -0.777443 -0.823967 10 1 0 -0.405797 -1.185849 -1.838913 11 6 0 -0.432847 0.777183 -0.824244 12 1 0 -0.405706 1.185221 -1.839337 13 1 0 0.816229 2.389232 -0.048858 14 1 0 0.815968 -2.389340 -0.047974 15 6 0 2.013918 0.669527 -0.665707 16 1 0 2.819691 1.275400 -1.071856 17 6 0 2.013845 -0.669995 -0.665457 18 1 0 2.819549 -1.276107 -1.071389 19 8 0 -1.690754 1.144972 -0.256909 20 8 0 -1.690887 -1.144900 -0.256543 21 6 0 -2.296278 0.000160 0.306557 22 1 0 -3.364480 0.000177 0.056910 23 1 0 -2.177037 0.000334 1.402839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554063 0.000000 3 C 2.538459 2.591426 0.000000 4 C 1.554610 2.538458 1.554065 0.000000 5 H 1.094869 2.173085 3.289631 2.204038 0.000000 6 H 1.094524 2.172433 3.282544 2.197903 1.759478 7 H 2.204038 3.289631 2.173084 1.094869 2.353675 8 H 2.197903 3.282541 2.172434 1.094524 2.931862 9 C 2.525509 1.551149 2.536683 2.965643 2.757865 10 H 3.478878 2.175871 3.298308 3.973496 3.739969 11 C 2.965636 2.536683 1.551148 2.525503 3.356313 12 H 3.973499 3.298323 2.175879 3.478879 4.423575 13 H 3.499340 3.685147 1.094072 2.194667 4.190685 14 H 2.194668 1.094072 3.685148 3.499341 2.512896 15 C 2.872572 2.401146 1.514671 2.483793 3.865372 16 H 3.875552 3.437673 2.281567 3.324650 4.902351 17 C 2.483793 1.514671 2.401146 2.872570 3.433410 18 H 3.324653 2.281568 3.437672 3.875553 4.245898 19 O 3.499793 3.489125 2.497999 2.947665 3.493068 20 O 2.947705 2.498011 3.489145 3.499837 2.610025 21 C 3.289832 3.365457 3.365473 3.289844 2.870768 22 H 4.356522 4.354463 4.354473 4.356529 3.831962 23 H 2.974833 3.540437 3.540470 2.974858 2.340116 6 7 8 9 10 6 H 0.000000 7 H 2.931860 0.000000 8 H 2.336789 1.759480 0.000000 9 C 3.475135 3.356323 3.963508 0.000000 10 H 4.312801 4.423581 4.913339 1.094370 0.000000 11 C 3.963504 2.757854 3.475130 1.554626 2.209927 12 H 4.913350 3.739955 4.312804 2.209925 2.371071 13 H 4.173370 2.512892 2.500098 3.491276 4.180771 14 H 2.500100 4.190686 4.173368 2.181768 2.479629 15 C 3.280154 3.433408 2.762101 2.847070 3.267086 16 H 4.135692 4.245893 3.337900 3.854235 4.129152 17 C 2.762105 3.865371 3.280149 2.454253 2.738206 18 H 3.337909 4.902352 4.135690 3.299768 3.316639 19 O 4.574740 2.609973 3.946816 2.366298 3.096220 20 O 3.946853 3.493121 4.574784 1.428098 2.038879 21 C 4.357238 2.870788 4.357252 2.314052 3.095736 22 H 5.407026 3.831975 5.407037 3.158267 3.708720 23 H 3.943677 2.340164 3.943707 2.933519 3.879855 11 12 13 14 15 11 C 0.000000 12 H 1.094370 0.000000 13 H 2.181769 2.479634 0.000000 14 H 3.491275 4.180785 4.778572 0.000000 15 C 2.454258 2.738235 2.184569 3.342655 0.000000 16 H 3.299778 3.316677 2.510181 4.300414 1.086881 17 C 2.847075 3.267117 3.342656 2.184569 1.339522 18 H 3.854239 4.129183 4.300415 2.510180 2.144554 19 O 1.428100 2.038884 2.806499 4.338049 3.757360 20 O 2.366295 3.096190 4.338070 2.806502 4.145496 21 C 2.314055 3.095722 3.939757 3.939731 4.468907 22 H 3.158265 3.708696 4.816336 4.816320 5.467848 23 H 2.933529 3.879855 4.095595 4.095544 4.721314 16 17 18 19 20 16 H 0.000000 17 C 2.144554 0.000000 18 H 2.551507 1.086881 0.000000 19 O 4.585332 4.145488 5.183419 0.000000 20 O 5.183426 3.757364 4.585327 2.289872 0.000000 21 C 5.449716 4.468901 5.449704 1.412355 1.412354 22 H 6.414380 5.467844 6.414372 2.051924 2.051918 23 H 5.719896 4.721301 5.719876 2.073989 2.073994 21 22 23 21 C 0.000000 22 H 1.096986 0.000000 23 H 1.102748 1.794866 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 -0.701522 0.777265 1.433543 2 6 0 -0.797440 1.295716 -0.028347 3 6 0 -0.797458 -1.295711 -0.028423 4 6 0 -0.701534 -0.777345 1.433498 5 1 0 0.207582 1.176777 1.894692 6 1 0 -1.548338 1.168345 2.006204 7 1 0 0.207563 -1.176899 1.894624 8 1 0 -1.548360 -1.168444 2.006133 9 6 0 0.428303 0.777330 -0.825150 10 1 0 0.402355 1.185576 -1.840191 11 6 0 0.428298 -0.777295 -0.825184 12 1 0 0.402377 -1.185494 -1.840244 13 1 0 -0.821617 -2.389283 -0.051022 14 1 0 -0.821584 2.389289 -0.050887 15 6 0 -2.018657 -0.669732 -0.669556 16 1 0 -2.823921 -1.275706 -1.076563 17 6 0 -2.018648 0.669791 -0.669516 18 1 0 -2.823901 1.275800 -1.076495 19 8 0 1.685551 -1.144936 -0.256304 20 8 0 1.685575 1.144936 -0.256296 21 6 0 2.290354 -0.000008 0.307699 22 1 0 3.358850 -0.000013 0.059315 23 1 0 2.169817 -0.000015 1.403839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115204 1.1809831 1.0821663 ********************************************************************** 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 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10656 1.11223 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83545 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24407 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01868 4.17456 4.21394 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 -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 -0.00009 0.00039 0.00102 0.00002 -0.00081 7 3PX -0.00017 0.00009 0.00031 0.00055 -0.00164 8 3PY 0.00009 0.00002 0.00011 -0.00016 0.00106 9 3PZ 0.00022 -0.00007 -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 0.00001 -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 0.00003 0.00005 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 0.00008 -0.00126 0.00329 -0.00682 22 3PX -0.00017 -0.00024 -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 0.00002 0.00003 -0.00012 0.00023 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-0.00001 -0.00007 -0.00012 -0.00020 -0.00046 48 2PX -0.00005 0.00001 -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 0.00016 0.00037 0.00102 0.00002 0.00081 52 3PX 0.00019 0.00006 0.00031 0.00055 0.00164 53 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 54 3PZ -0.00023 -0.00003 -0.00051 -0.00019 -0.00037 55 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 56 4YY -0.00002 -0.00002 -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 0.00008 0.00002 -0.00009 -0.00002 0.00019 62 2S -0.00011 -0.00016 -0.00016 -0.00039 0.00046 63 6 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 64 2S -0.00013 0.00000 0.00017 0.00048 -0.00100 65 7 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 66 2S 0.00008 -0.00018 -0.00016 -0.00039 -0.00046 67 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-0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00195 0.00010 177 3PX -0.00478 -0.00080 0.00710 0.00226 -0.00041 178 3PY -0.00289 0.00443 -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 -0.00192 -0.00463 -0.00032 0.00062 0.00012 187 2S -0.00377 -0.01775 -0.00269 0.00320 0.00088 188 23 H 1S -0.00178 0.00056 -0.00058 -0.00661 -0.00001 189 2S -0.00424 0.00398 -0.00298 -0.03299 -0.00028 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 0.00057 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 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42248 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42353 176 3S -0.02739 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08934 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04066 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 -0.00189 0.03360 0.09473 0.00000 0.00679 187 2S -0.00129 0.01887 0.05547 0.00000 0.00531 188 23 H 1S -0.00182 0.03178 0.00205 0.00000 0.09704 189 2S -0.00088 0.01390 0.00195 0.00000 0.06196 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06342 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 0.03845 0.04904 0.00000 0.00085 0.00859 187 2S 0.02312 0.04169 0.00000 0.00051 0.00866 188 23 H 1S 0.04255 0.00078 0.00000 0.04067 -0.00134 189 2S 0.02634 0.00095 0.00000 0.02673 -0.00571 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 -0.00138 -0.00150 0.00000 0.00099 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22416 187 2S 0.11539 0.16295 188 23 H 1S -0.00074 -0.01175 0.22505 189 2S -0.01328 -0.04771 0.12849 0.21974 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 0.00963 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 0.23823 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 0.53027 62 2S 0.31902 63 6 H 1S 0.53167 64 2S 0.32674 65 7 H 1S 0.53027 66 2S 0.31902 67 8 H 1S 0.53167 68 2S 0.32674 69 9 C 1S 1.99264 70 2S 0.69815 71 2PX 0.60438 72 2PY 0.70706 73 2PZ 0.71233 74 3S 0.48228 75 3PX 0.13475 76 3PY 0.23681 77 3PZ 0.25907 78 4XX 0.00560 79 4YY -0.00070 80 4ZZ 0.00763 81 4XY 0.01050 82 4XZ 0.01486 83 4YZ 0.00797 84 10 H 1S 0.53953 85 2S 0.31925 86 11 C 1S 1.99264 87 2S 0.69815 88 2PX 0.60439 89 2PY 0.70705 90 2PZ 0.71233 91 3S 0.48228 92 3PX 0.13475 93 3PY 0.23681 94 3PZ 0.25907 95 4XX 0.00560 96 4YY -0.00070 97 4ZZ 0.00763 98 4XY 0.01050 99 4XZ 0.01486 100 4YZ 0.00797 101 12 H 1S 0.53953 102 2S 0.31925 103 13 H 1S 0.53498 104 2S 0.33522 105 14 H 1S 0.53498 106 2S 0.33522 107 15 C 1S 1.99207 108 2S 0.70481 109 2PX 0.68837 110 2PY 0.76738 111 2PZ 0.60141 112 3S 0.52879 113 3PX 0.24977 114 3PY 0.19742 115 3PZ 0.37926 116 4XX 0.00056 117 4YY 0.00282 118 4ZZ -0.01856 119 4XY 0.01249 120 4XZ 0.00419 121 4YZ 0.00741 122 16 H 1S 0.53036 123 2S 0.33891 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68837 127 2PY 0.76738 128 2PZ 0.60141 129 3S 0.52879 130 3PX 0.24978 131 3PY 0.19742 132 3PZ 0.37926 133 4XX 0.00056 134 4YY 0.00282 135 4ZZ -0.01856 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00741 139 18 H 1S 0.53036 140 2S 0.33891 141 19 O 1S 1.99233 142 2S 0.89295 143 2PX 0.89246 144 2PY 0.95955 145 2PZ 1.06570 146 3S 1.01998 147 3PX 0.48928 148 3PY 0.56353 149 3PZ 0.62282 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 0.89295 158 2PX 0.89246 159 2PY 0.95955 160 2PZ 1.06570 161 3S 1.01998 162 3PX 0.48928 163 3PY 0.56353 164 3PZ 0.62283 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 0.72338 174 2PY 0.54087 175 2PZ 0.72455 176 3S 0.44539 177 3PX 0.23823 178 3PY 0.10383 179 3PZ 0.23921 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00675 185 4YZ 0.02047 186 22 H 1S 0.54159 187 2S 0.31470 188 23 H 1S 0.54351 189 2S 0.33700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086296 0.345632 -0.039857 0.357693 0.362107 0.368588 2 C 0.345632 5.070547 0.009583 -0.039856 -0.033509 -0.030500 3 C -0.039857 0.009583 5.070543 0.345633 0.001503 0.001613 4 C 0.357693 -0.039856 0.345633 5.086297 -0.032808 -0.030335 5 H 0.362107 -0.033509 0.001503 -0.032808 0.587261 -0.035696 6 H 0.368588 -0.030500 0.001613 -0.030335 -0.035696 0.591212 7 H -0.032807 0.001503 -0.033509 0.362107 -0.009996 0.004162 8 H -0.030335 0.001613 -0.030501 0.368588 0.004162 -0.010652 9 C -0.025786 0.347119 -0.048199 -0.024581 -0.009895 0.004510 10 H 0.006121 -0.063395 0.003265 0.000110 0.000255 -0.000159 11 C -0.024581 -0.048199 0.347120 -0.025786 0.002526 0.000201 12 H 0.000110 0.003266 -0.063394 0.006121 -0.000040 0.000008 13 H 0.005162 -0.000011 0.370090 -0.040577 -0.000134 -0.000145 14 H -0.040577 0.370090 -0.000011 0.005162 -0.001200 -0.002393 15 C -0.033367 -0.051475 0.345820 -0.025714 0.000880 0.002125 16 H -0.000176 0.005506 -0.041981 0.003483 0.000019 -0.000003 17 C -0.025713 0.345817 -0.051476 -0.033367 0.005132 -0.004798 18 H 0.003483 -0.041981 0.005506 -0.000176 -0.000181 0.000493 19 O 0.000883 -0.001099 -0.045178 -0.001635 -0.000390 -0.000019 20 O -0.001634 -0.045177 -0.001098 0.000883 0.009463 0.000158 21 C 0.000602 0.001077 0.001077 0.000602 -0.000480 0.000015 22 H 0.000148 -0.000426 -0.000426 0.000148 0.000119 -0.000002 23 H -0.001133 0.002674 0.002674 -0.001132 0.000190 0.000022 7 8 9 10 11 12 1 C -0.032807 -0.030335 -0.025786 0.006121 -0.024581 0.000110 2 C 0.001503 0.001613 0.347119 -0.063395 -0.048199 0.003266 3 C -0.033509 -0.030501 -0.048199 0.003265 0.347120 -0.063394 4 C 0.362107 0.368588 -0.024581 0.000110 -0.025786 0.006121 5 H -0.009996 0.004162 -0.009895 0.000255 0.002526 -0.000040 6 H 0.004162 -0.010652 0.004510 -0.000159 0.000201 0.000008 7 H 0.587258 -0.035696 0.002526 -0.000040 -0.009895 0.000255 8 H -0.035696 0.591212 0.000201 0.000008 0.004510 -0.000159 9 C 0.002526 0.000201 4.895956 0.375348 0.330847 -0.036500 10 H -0.000040 0.000008 0.375348 0.615015 -0.036499 -0.006016 11 C -0.009895 0.004510 0.330847 -0.036499 4.895960 0.375347 12 H 0.000255 -0.000159 -0.036500 -0.006016 0.375347 0.615015 13 H -0.001200 -0.002393 0.005516 -0.000168 -0.036973 -0.004994 14 H -0.000134 -0.000145 -0.036973 -0.004994 0.005517 -0.000168 15 C 0.005132 -0.004798 -0.017402 0.001584 -0.033693 0.002431 16 H -0.000181 0.000493 0.000008 0.000010 0.002220 0.000333 17 C 0.000880 0.002125 -0.033693 0.002431 -0.017403 0.001584 18 H 0.000019 -0.000003 0.002220 0.000333 0.000008 0.000010 19 O 0.009464 0.000158 -0.032035 0.002697 0.227045 -0.042461 20 O -0.000389 -0.000019 0.227046 -0.042461 -0.032036 0.002697 21 C -0.000480 0.000015 -0.057769 0.005694 -0.057770 0.005694 22 H 0.000119 -0.000002 0.002829 0.000248 0.002829 0.000248 23 H 0.000190 0.000022 0.002014 -0.000608 0.002014 -0.000608 13 14 15 16 17 18 1 C 0.005162 -0.040577 -0.033367 -0.000176 -0.025713 0.003483 2 C -0.000011 0.370090 -0.051475 0.005506 0.345817 -0.041981 3 C 0.370090 -0.000011 0.345820 -0.041981 -0.051476 0.005506 4 C -0.040577 0.005162 -0.025714 0.003483 -0.033367 -0.000176 5 H -0.000134 -0.001200 0.000880 0.000019 0.005132 -0.000181 6 H -0.000145 -0.002393 0.002125 -0.000003 -0.004798 0.000493 7 H -0.001200 -0.000134 0.005132 -0.000181 0.000880 0.000019 8 H -0.002393 -0.000145 -0.004798 0.000493 0.002125 -0.000003 9 C 0.005516 -0.036973 -0.017402 0.000008 -0.033693 0.002220 10 H -0.000168 -0.004994 0.001584 0.000010 0.002431 0.000333 11 C -0.036973 0.005517 -0.033693 0.002220 -0.017403 0.000008 12 H -0.004994 -0.000168 0.002431 0.000333 0.001584 0.000010 13 H 0.610101 0.000000 -0.035311 -0.005881 0.006776 -0.000131 14 H 0.000000 0.610101 0.006776 -0.000131 -0.035311 -0.005881 15 C -0.035311 0.006776 4.978392 0.366283 0.654523 -0.047069 16 H -0.005881 -0.000131 0.366283 0.592960 -0.047069 -0.006582 17 C 0.006776 -0.035311 0.654523 -0.047069 4.978396 0.366283 18 H -0.000131 -0.005881 -0.047069 -0.006582 0.366283 0.592960 19 O 0.000839 -0.000074 0.002474 -0.000051 0.000846 0.000003 20 O -0.000074 0.000839 0.000846 0.000003 0.002474 -0.000051 21 C -0.000360 -0.000360 -0.000127 0.000001 -0.000127 0.000001 22 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 23 H 0.000073 0.000073 -0.000110 0.000000 -0.000110 0.000000 19 20 21 22 23 1 C 0.000883 -0.001634 0.000602 0.000148 -0.001133 2 C -0.001099 -0.045177 0.001077 -0.000426 0.002674 3 C -0.045178 -0.001098 0.001077 -0.000426 0.002674 4 C -0.001635 0.000883 0.000602 0.000148 -0.001132 5 H -0.000390 0.009463 -0.000480 0.000119 0.000190 6 H -0.000019 0.000158 0.000015 -0.000002 0.000022 7 H 0.009464 -0.000389 -0.000480 0.000119 0.000190 8 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 9 C -0.032035 0.227046 -0.057769 0.002829 0.002014 10 H 0.002697 -0.042461 0.005694 0.000248 -0.000608 11 C 0.227045 -0.032036 -0.057770 0.002829 0.002014 12 H -0.042461 0.002697 0.005694 0.000248 -0.000608 13 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 14 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 15 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 16 H -0.000051 0.000003 0.000001 0.000000 0.000000 17 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 18 H 0.000003 -0.000051 0.000001 0.000000 0.000000 19 O 8.257482 -0.048504 0.264206 -0.033603 -0.053402 20 O -0.048504 8.257476 0.264207 -0.033603 -0.053401 21 C 0.264206 0.264207 4.641949 0.373220 0.352792 22 H -0.033603 -0.033603 0.373220 0.617906 -0.073485 23 H -0.053402 -0.053401 0.352792 -0.073485 0.701767 Mulliken charges: 1 1 C -0.280858 2 C -0.148797 3 C -0.148797 4 C -0.280857 5 H 0.150711 6 H 0.141595 7 H 0.150713 8 H 0.141594 9 C 0.126693 10 H 0.141223 11 C 0.126691 12 H 0.141223 13 H 0.129800 14 H 0.129800 15 C -0.118214 16 H 0.130734 17 C -0.118215 18 H 0.130734 19 O -0.507644 20 O -0.507643 21 C 0.206322 22 H 0.143706 23 H 0.119485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011448 2 C -0.018997 3 C -0.018997 4 C 0.011450 9 C 0.267916 11 C 0.267915 15 C 0.012520 17 C 0.012519 19 O -0.507644 20 O -0.507643 21 C 0.469513 Electronic spatial extent (au): = 1323.8398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3955 Y= 0.0000 Z= 0.1068 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6805 ZZ= -63.5026 XY= -0.0001 XZ= 2.2494 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4215 YY= -1.7996 ZZ= 1.3782 XY= -0.0001 XZ= 2.2494 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0237 YYY= 0.0003 ZZZ= -2.8507 XYY= -8.7966 XXY= -0.0003 XXZ= 1.5940 XZZ= 5.9710 YZZ= -0.0001 YYZ= -2.2179 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7073 YYYY= -446.1388 ZZZZ= -383.2086 XXXY= -0.0007 XXXZ= 18.3439 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= -7.7469 ZZZY= 0.0003 XXYY= -234.1643 XXZZ= -209.6014 YYZZ= -135.7997 XXYZ= 0.0000 YYXZ= 4.0965 ZZXY= 0.0002 N-N= 6.768647887392D+02 E-N=-2.518921814283D+03 KE= 4.960157330009D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276278 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192158 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184478 15.888910 10 O -10.182570 15.882785 11 O -10.182387 15.889138 12 O -1.082178 2.272907 13 O -0.991857 2.736008 14 O -0.862673 1.369834 15 O -0.752367 1.586312 16 O -0.749561 1.504887 17 O -0.741181 1.507938 18 O -0.641570 1.710410 19 O -0.618470 1.581080 20 O -0.592238 1.505130 21 O -0.587800 1.480898 22 O -0.527941 1.019405 23 O -0.509542 1.090735 24 O -0.497700 1.537380 25 O -0.485261 1.473042 26 O -0.448348 1.147876 27 O -0.437966 1.530512 28 O -0.433317 1.391008 29 O -0.405295 1.380813 30 O -0.405043 1.341047 31 O -0.394953 1.177164 32 O -0.386048 1.201124 33 O -0.376010 1.489384 34 O -0.351925 1.595989 35 O -0.335967 2.232466 36 O -0.323678 1.652619 37 O -0.307106 1.458541 38 O -0.299960 1.564018 39 O -0.262197 2.081959 40 O -0.261260 1.597101 41 O -0.237733 1.751502 42 V 0.012001 1.420131 43 V 0.081308 0.928620 44 V 0.101526 1.057215 45 V 0.109085 0.991373 46 V 0.130883 1.875015 47 V 0.135917 1.155886 48 V 0.140622 1.546510 49 V 0.144996 1.066044 50 V 0.154699 1.194885 51 V 0.171915 1.351356 52 V 0.173280 1.563111 53 V 0.176103 1.276548 54 V 0.202034 1.723133 55 V 0.205304 1.205822 56 V 0.210668 1.601300 57 V 0.220240 1.666729 58 V 0.223648 1.690865 59 V 0.227629 1.186326 60 V 0.239907 1.564293 61 V 0.246737 1.897593 62 V 0.255221 1.660868 63 V 0.280589 1.671450 64 V 0.317102 2.495769 65 V 0.345307 1.893898 66 V 0.398420 2.188044 67 V 0.422394 2.115112 68 V 0.487668 1.683489 69 V 0.500291 1.874902 70 V 0.516239 1.797129 71 V 0.538635 1.935769 72 V 0.552035 2.649904 73 V 0.555048 2.022793 74 V 0.564199 2.301626 75 V 0.595792 2.315340 76 V 0.595978 2.435881 77 V 0.611270 2.342570 78 V 0.622506 2.207591 79 V 0.635244 2.521472 80 V 0.640670 2.283215 81 V 0.667167 2.358592 82 V 0.675205 2.460651 83 V 0.678650 2.701692 84 V 0.710875 2.371450 85 V 0.711420 2.257591 86 V 0.768234 2.206730 87 V 0.784680 2.153950 88 V 0.807886 2.693035 89 V 0.810953 2.249264 90 V 0.825028 2.395199 91 V 0.831579 2.609383 92 V 0.845349 2.784542 93 V 0.848273 2.792881 94 V 0.852544 2.492566 95 V 0.864612 2.688582 96 V 0.867537 2.607173 97 V 0.880281 2.586373 98 V 0.898997 2.533280 99 V 0.916033 2.689550 100 V 0.920730 2.403196 101 V 0.933695 2.518029 102 V 0.940882 2.862104 103 V 0.948589 2.797676 104 V 0.963654 2.540222 105 V 1.026809 2.600033 106 V 1.032064 2.802297 107 V 1.087934 2.312702 108 V 1.106558 2.872486 109 V 1.112233 3.112441 110 V 1.160041 2.386196 111 V 1.174798 2.557157 112 V 1.198250 2.562504 113 V 1.213515 2.288473 114 V 1.256038 2.482514 115 V 1.304698 2.608997 116 V 1.330206 2.550710 117 V 1.373041 2.939009 118 V 1.392209 2.868398 119 V 1.485255 2.626409 120 V 1.488908 2.678646 121 V 1.532448 2.725644 122 V 1.583308 2.743494 123 V 1.608987 2.758668 124 V 1.626651 2.900461 125 V 1.638736 2.834858 126 V 1.671438 2.897471 127 V 1.699201 2.985531 128 V 1.712290 3.009347 129 V 1.743274 2.988636 130 V 1.766139 3.038888 131 V 1.771464 3.105983 132 V 1.781178 3.047479 133 V 1.835453 3.347733 134 V 1.837236 3.057168 135 V 1.871272 3.326303 136 V 1.905990 3.274539 137 V 1.925469 3.387382 138 V 1.932740 3.290500 139 V 1.997073 3.525109 140 V 2.011352 3.877030 141 V 2.014799 3.693341 142 V 2.021777 3.390634 143 V 2.051481 3.637662 144 V 2.056791 3.502402 145 V 2.072627 3.515846 146 V 2.096430 3.527809 147 V 2.124969 3.542131 148 V 2.129598 3.629494 149 V 2.187371 3.452650 150 V 2.210560 3.741698 151 V 2.216175 3.874009 152 V 2.244074 3.806123 153 V 2.263051 3.674853 154 V 2.310625 3.759550 155 V 2.366546 3.767905 156 V 2.373207 3.814505 157 V 2.391218 3.785313 158 V 2.412343 3.733839 159 V 2.441154 4.009328 160 V 2.463037 3.895609 161 V 2.468371 3.929086 162 V 2.488342 3.944735 163 V 2.544560 3.988157 164 V 2.572872 4.036097 165 V 2.623859 4.313215 166 V 2.669987 4.162922 167 V 2.676460 4.200252 168 V 2.695469 4.183632 169 V 2.706653 4.236234 170 V 2.726966 4.238462 171 V 2.777131 4.474563 172 V 2.821765 4.340509 173 V 2.825685 4.374269 174 V 2.868959 4.647937 175 V 2.898673 4.626146 176 V 2.926759 4.663671 177 V 2.990731 4.591582 178 V 3.155969 5.126551 179 V 4.018683 10.853998 180 V 4.174555 10.154315 181 V 4.213941 10.609884 182 V 4.268070 10.215047 183 V 4.274128 10.388653 184 V 4.414547 10.638102 185 V 4.428028 10.558968 186 V 4.560051 10.554784 187 V 4.564674 10.637071 188 V 4.712797 11.132452 189 V 5.031566 12.107942 Total kinetic energy from orbitals= 4.960157330009D+02 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RB3LYP|6-31G(d)|C9H12O2|CJC415|24- Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,0.6942274764,-0 .7770772459,1.4360595411|C,0.791850012,-1.2957618114,-0.0256344376|C,0 .7919914054,1.2956645298,-0.0261163819|C,0.6943142096,0.7775325969,1.4 357718395|H,-0.2154397643,-1.1764739098,1.8961966011|H,1.5403481389,-1 .1681076912,2.0097824949|H,-0.2153084372,1.1772012987,1.8957595915|H,1 .5404809564,1.1686811047,2.009346005|C,-0.4329252767,-0.7774431082,-0. 8239673287|H,-0.4057968889,-1.185849218,-1.8389126318|C,-0.4328469862, 0.7771825245,-0.8242444214|H,-0.4057063797,1.1852213341,-1.8393373667| H,0.8162292419,2.3892318013,-0.0488584392|H,0.8159680188,-2.389340164, -0.0479743942|C,2.0139176467,0.6695270586,-0.6657066194|H,2.8196913207 ,1.2753999718,-1.0718563513|C,2.0138450182,-0.6699950704,-0.6654571158 |H,2.8195489465,-1.2761068289,-1.0713889068|O,-1.690754185,1.144971698 8,-0.2569089451|O,-1.6908868895,-1.1449000078,-0.2565428215|C,-2.29627 78196,0.0001603899,0.3065574036|H,-3.364479604,0.0001773069,0.05691036 22|H,-2.1770370905,0.0003343397,1.4028391626||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.58488|RMSD=8.170e-009|RMSF=5.776e-005|Dipole=0.5489 831,-0.0000255,0.0426759|Quadrupole=0.3172961,-1.3379895,1.0206934,-0. 0003897,-1.6732019,0.0004373|PG=C01 [X(C9H12O2)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 7 minutes 16.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:34:13 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\exo product minimised B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6942274764,-0.7770772459,1.4360595411 C,0,0.791850012,-1.2957618114,-0.0256344376 C,0,0.7919914054,1.2956645298,-0.0261163819 C,0,0.6943142096,0.7775325969,1.4357718395 H,0,-0.2154397643,-1.1764739098,1.8961966011 H,0,1.5403481389,-1.1681076912,2.0097824949 H,0,-0.2153084372,1.1772012987,1.8957595915 H,0,1.5404809564,1.1686811047,2.009346005 C,0,-0.4329252767,-0.7774431082,-0.8239673287 H,0,-0.4057968889,-1.185849218,-1.8389126318 C,0,-0.4328469862,0.7771825245,-0.8242444214 H,0,-0.4057063797,1.1852213341,-1.8393373667 H,0,0.8162292419,2.3892318013,-0.0488584392 H,0,0.8159680188,-2.389340164,-0.0479743942 C,0,2.0139176467,0.6695270586,-0.6657066194 H,0,2.8196913207,1.2753999718,-1.0718563513 C,0,2.0138450182,-0.6699950704,-0.6654571158 H,0,2.8195489465,-1.2761068289,-1.0713889068 O,0,-1.690754185,1.1449716988,-0.2569089451 O,0,-1.6908868895,-1.1449000078,-0.2565428215 C,0,-2.2962778196,0.0001603899,0.3065574036 H,0,-3.364479604,0.0001773069,0.0569103622 H,0,-2.1770370905,0.0003343397,1.4028391626 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) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0945 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5511 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0941 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5511 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5147 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5546 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0944 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.4281 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0869 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3395 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0869 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) 1.097 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4864 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.0096 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 108.9789 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.4023 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.9354 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.9577 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 108.8417 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.7444 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 108.0653 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.9316 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 106.3536 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.7394 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 108.8413 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 110.7442 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 108.0652 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 109.9317 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 106.354 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.7395 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.4863 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.4023 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.9354 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.0095 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 108.9788 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.958 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.4537 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.5241 calculate D2E/DX2 analytically ! ! A27 A(2,9,20) 113.8943 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 111.9021 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 107.1159 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 104.9171 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.5242 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 109.4543 calculate D2E/DX2 analytically ! ! A33 A(3,11,19) 113.8934 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 111.9019 calculate D2E/DX2 analytically ! ! A35 A(9,11,19) 104.9172 calculate D2E/DX2 analytically ! ! A36 A(12,11,19) 107.1161 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 121.6975 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.4098 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 123.8866 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.4098 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 121.6975 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 123.8866 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 109.1098 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 109.1097 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3205 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.0673 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.4952 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.0669 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.4957 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3619 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -60.3086 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.733 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 54.7939 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 61.7861 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -59.1723 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 176.8886 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 178.1908 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 57.2324 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -66.7067 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.6503 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.3136 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.6502 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0001 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 119.0361 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.314 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -119.0359 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -176.6448 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 60.3315 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,20) -56.7862 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) -55.189 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -178.2128 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,20) 64.6696 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 67.1488 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -55.8749 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,20) -172.9926 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -57.7679 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 121.3667 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 58.9588 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -121.9065 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 179.5026 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -1.3627 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 60.3086 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -61.786 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -178.1908 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.7331 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 59.1722 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -57.2326 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -54.7941 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -176.8887 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 66.7065 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -60.3327 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 176.6433 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,19) 56.7846 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 178.2119 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) 55.1879 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,19) -64.6708 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 55.8736 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -67.1504 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,19) 172.9909 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -121.3662 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 57.7679 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 121.9074 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -58.9586 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 1.363 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -179.5029 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0009 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) 121.563 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,19) -122.6282 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) -121.5605 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0016 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,19) 115.8104 calculate D2E/DX2 analytically ! ! D64 D(20,9,11,3) 122.631 calculate D2E/DX2 analytically ! ! D65 D(20,9,11,12) -115.8069 calculate D2E/DX2 analytically ! ! D66 D(20,9,11,19) 0.0019 calculate D2E/DX2 analytically ! ! D67 D(2,9,20,21) 108.3208 calculate D2E/DX2 analytically ! ! D68 D(10,9,20,21) -130.5098 calculate D2E/DX2 analytically ! ! D69 D(11,9,20,21) -11.4347 calculate D2E/DX2 analytically ! ! D70 D(3,11,19,21) -108.3236 calculate D2E/DX2 analytically ! ! D71 D(9,11,19,21) 11.4315 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,21) 130.5066 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) -179.113 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) 179.1125 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) -0.0006 calculate D2E/DX2 analytically ! ! D77 D(11,19,21,20) -19.0942 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,22) -137.6841 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,23) 102.0721 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) 19.0955 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 137.6857 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -102.0704 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 0.694227 -0.777077 1.436060 2 6 0 0.791850 -1.295762 -0.025634 3 6 0 0.791991 1.295665 -0.026116 4 6 0 0.694314 0.777533 1.435772 5 1 0 -0.215440 -1.176474 1.896197 6 1 0 1.540348 -1.168108 2.009782 7 1 0 -0.215308 1.177201 1.895760 8 1 0 1.540481 1.168681 2.009346 9 6 0 -0.432925 -0.777443 -0.823967 10 1 0 -0.405797 -1.185849 -1.838913 11 6 0 -0.432847 0.777183 -0.824244 12 1 0 -0.405706 1.185221 -1.839337 13 1 0 0.816229 2.389232 -0.048858 14 1 0 0.815968 -2.389340 -0.047974 15 6 0 2.013918 0.669527 -0.665707 16 1 0 2.819691 1.275400 -1.071856 17 6 0 2.013845 -0.669995 -0.665457 18 1 0 2.819549 -1.276107 -1.071389 19 8 0 -1.690754 1.144972 -0.256909 20 8 0 -1.690887 -1.144900 -0.256543 21 6 0 -2.296278 0.000160 0.306557 22 1 0 -3.364480 0.000177 0.056910 23 1 0 -2.177037 0.000334 1.402839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554063 0.000000 3 C 2.538459 2.591426 0.000000 4 C 1.554610 2.538458 1.554065 0.000000 5 H 1.094869 2.173085 3.289631 2.204038 0.000000 6 H 1.094524 2.172433 3.282544 2.197903 1.759478 7 H 2.204038 3.289631 2.173084 1.094869 2.353675 8 H 2.197903 3.282541 2.172434 1.094524 2.931862 9 C 2.525509 1.551149 2.536683 2.965643 2.757865 10 H 3.478878 2.175871 3.298308 3.973496 3.739969 11 C 2.965636 2.536683 1.551148 2.525503 3.356313 12 H 3.973499 3.298323 2.175879 3.478879 4.423575 13 H 3.499340 3.685147 1.094072 2.194667 4.190685 14 H 2.194668 1.094072 3.685148 3.499341 2.512896 15 C 2.872572 2.401146 1.514671 2.483793 3.865372 16 H 3.875552 3.437673 2.281567 3.324650 4.902351 17 C 2.483793 1.514671 2.401146 2.872570 3.433410 18 H 3.324653 2.281568 3.437672 3.875553 4.245898 19 O 3.499793 3.489125 2.497999 2.947665 3.493068 20 O 2.947705 2.498011 3.489145 3.499837 2.610025 21 C 3.289832 3.365457 3.365473 3.289844 2.870768 22 H 4.356522 4.354463 4.354473 4.356529 3.831962 23 H 2.974833 3.540437 3.540470 2.974858 2.340116 6 7 8 9 10 6 H 0.000000 7 H 2.931860 0.000000 8 H 2.336789 1.759480 0.000000 9 C 3.475135 3.356323 3.963508 0.000000 10 H 4.312801 4.423581 4.913339 1.094370 0.000000 11 C 3.963504 2.757854 3.475130 1.554626 2.209927 12 H 4.913350 3.739955 4.312804 2.209925 2.371071 13 H 4.173370 2.512892 2.500098 3.491276 4.180771 14 H 2.500100 4.190686 4.173368 2.181768 2.479629 15 C 3.280154 3.433408 2.762101 2.847070 3.267086 16 H 4.135692 4.245893 3.337900 3.854235 4.129152 17 C 2.762105 3.865371 3.280149 2.454253 2.738206 18 H 3.337909 4.902352 4.135690 3.299768 3.316639 19 O 4.574740 2.609973 3.946816 2.366298 3.096220 20 O 3.946853 3.493121 4.574784 1.428098 2.038879 21 C 4.357238 2.870788 4.357252 2.314052 3.095736 22 H 5.407026 3.831975 5.407037 3.158267 3.708720 23 H 3.943677 2.340164 3.943707 2.933519 3.879855 11 12 13 14 15 11 C 0.000000 12 H 1.094370 0.000000 13 H 2.181769 2.479634 0.000000 14 H 3.491275 4.180785 4.778572 0.000000 15 C 2.454258 2.738235 2.184569 3.342655 0.000000 16 H 3.299778 3.316677 2.510181 4.300414 1.086881 17 C 2.847075 3.267117 3.342656 2.184569 1.339522 18 H 3.854239 4.129183 4.300415 2.510180 2.144554 19 O 1.428100 2.038884 2.806499 4.338049 3.757360 20 O 2.366295 3.096190 4.338070 2.806502 4.145496 21 C 2.314055 3.095722 3.939757 3.939731 4.468907 22 H 3.158265 3.708696 4.816336 4.816320 5.467848 23 H 2.933529 3.879855 4.095595 4.095544 4.721314 16 17 18 19 20 16 H 0.000000 17 C 2.144554 0.000000 18 H 2.551507 1.086881 0.000000 19 O 4.585332 4.145488 5.183419 0.000000 20 O 5.183426 3.757364 4.585327 2.289872 0.000000 21 C 5.449716 4.468901 5.449704 1.412355 1.412354 22 H 6.414380 5.467844 6.414372 2.051924 2.051918 23 H 5.719896 4.721301 5.719876 2.073989 2.073994 21 22 23 21 C 0.000000 22 H 1.096986 0.000000 23 H 1.102748 1.794866 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 -0.701522 0.777265 1.433543 2 6 0 -0.797440 1.295716 -0.028347 3 6 0 -0.797458 -1.295711 -0.028423 4 6 0 -0.701534 -0.777345 1.433498 5 1 0 0.207582 1.176777 1.894692 6 1 0 -1.548338 1.168345 2.006204 7 1 0 0.207563 -1.176899 1.894624 8 1 0 -1.548360 -1.168444 2.006133 9 6 0 0.428303 0.777330 -0.825150 10 1 0 0.402355 1.185576 -1.840191 11 6 0 0.428298 -0.777295 -0.825184 12 1 0 0.402377 -1.185494 -1.840244 13 1 0 -0.821617 -2.389283 -0.051022 14 1 0 -0.821584 2.389289 -0.050887 15 6 0 -2.018657 -0.669732 -0.669556 16 1 0 -2.823921 -1.275706 -1.076563 17 6 0 -2.018648 0.669791 -0.669516 18 1 0 -2.823901 1.275800 -1.076495 19 8 0 1.685551 -1.144936 -0.256304 20 8 0 1.685575 1.144936 -0.256296 21 6 0 2.290354 -0.000008 0.307699 22 1 0 3.358850 -0.000013 0.059315 23 1 0 2.169817 -0.000015 1.403839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115204 1.1809831 1.0821663 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.325683566895 1.468817373184 2.709003198793 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 -1.325683566895 1.468817373184 2.709003198793 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 -1.325683566895 1.468817373184 2.709003198793 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.325683566895 1.468817373184 2.709003198793 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.506943903108 2.448547845637 -0.053567795826 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 -1.506943903108 2.448547845637 -0.053567795826 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 -1.506943903108 2.448547845637 -0.053567795826 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.506943903108 2.448547845637 -0.053567795826 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.506977908485 -2.448538322612 -0.053711776935 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 -1.506977908485 -2.448538322612 -0.053711776935 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 -1.506977908485 -2.448538322612 -0.053711776935 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.506977908485 -2.448538322612 -0.053711776935 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.325707580514 -1.468969526771 2.708919501528 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 -1.325707580514 -1.468969526771 2.708919501528 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 -1.325707580514 -1.468969526771 2.708919501528 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.325707580514 -1.468969526771 2.708919501528 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.392273333007 2.223785627302 3.580449832239 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.392273333007 2.223785627302 3.580449832239 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.925935663299 2.207851496289 3.791175471592 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 -2.925935663299 2.207851496289 3.791175471592 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.392236954499 -2.224016004123 3.580320411929 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 0.392236954499 -2.224016004123 3.580320411929 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.925976371904 -2.208039440292 3.791042031638 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 -2.925976371904 -2.208039440292 3.791042031638 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 0.809374479849 1.468941364760 -1.559307337633 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 0.809374479849 1.468941364760 -1.559307337633 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 0.809374479849 1.468941364760 -1.559307337633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 0.809374479849 1.468941364760 -1.559307337633 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.760340394720 2.240414291618 -3.477456138968 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 0.760340394720 2.240414291618 -3.477456138968 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 31 S 6 bf 86 - 86 0.809366398336 -1.468875369949 -1.559370963493 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 0.809366398336 -1.468875369949 -1.559370963493 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 0.809366398336 -1.468875369949 -1.559370963493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 34 D 1 bf 95 - 100 0.809366398336 -1.468875369949 -1.559370963493 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.760382681550 -2.240259767433 -3.477557123158 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 0.760382681550 -2.240259767433 -3.477557123158 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -1.552631986894 -4.515089854705 -0.096418458398 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 -1.552631986894 -4.515089854705 -0.096418458398 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -1.552568336108 4.515102630163 -0.096161757135 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 -1.552568336108 4.515102630163 -0.096161757135 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.814709294647 -1.265609125514 -1.265276765130 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 -3.814709294647 -1.265609125514 -1.265276765130 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 -3.814709294647 -1.265609125514 -1.265276765130 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.814709294647 -1.265609125514 -1.265276765130 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.336438073342 -2.410735621673 -2.034408961194 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 -5.336438073342 -2.410735621673 -2.034408961194 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.814692584320 1.265720893631 -1.265201615985 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 -3.814692584320 1.265720893631 -1.265201615985 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 -3.814692584320 1.265720893631 -1.265201615985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.814692584320 1.265720893631 -1.265201615985 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.336398606452 2.410913544481 -2.034280562122 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 -5.336398606452 2.410913544481 -2.034280562122 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.185230190732 -2.163615190402 -0.484343669820 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 3.185230190732 -2.163615190402 -0.484343669820 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 3.185230190732 -2.163615190402 -0.484343669820 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.185230190732 -2.163615190402 -0.484343669820 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.185275045325 2.163615277006 -0.484329315273 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 3.185275045325 2.163615277006 -0.484329315273 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 3.185275045325 2.163615277006 -0.484329315273 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.185275045325 2.163615277006 -0.484329315273 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.328141738230 -0.000014193894 0.581466693927 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 4.328141738230 -0.000014193894 0.581466693927 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 4.328141738230 -0.000014193894 0.581466693927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.328141738230 -0.000014193894 0.581466693927 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.347306937802 -0.000023980961 0.112089154727 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 6.347306937802 -0.000023980961 0.112089154727 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.100360177285 -0.000029244321 2.652871144112 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 4.100360177285 -0.000029244321 2.652871144112 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 676.8647887392 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: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise 2\exo product minimised B3LYP.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) = -500.584879969 A.U. after 1 cycles NFock= 1 Conv=0.33D-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. 49 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= 2.04D-13 5.56D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.35D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 398 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 -0.50954 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43797 -0.43332 -0.40529 -0.40504 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10909 0.13088 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14500 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20203 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53864 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66717 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76823 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82503 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85254 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91603 0.92073 0.93370 Alpha virt. eigenvalues -- 0.94088 0.94859 0.96365 1.02681 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10656 1.11223 1.16004 1.17480 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25604 1.30470 1.33021 Alpha virt. eigenvalues -- 1.37304 1.39221 1.48525 1.48891 1.53245 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62665 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74327 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78118 1.83545 1.83724 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05679 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18737 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24407 2.26305 2.31063 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39122 2.41234 2.44115 2.46304 2.46837 Alpha virt. eigenvalues -- 2.48834 2.54456 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70665 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82177 2.82568 2.86896 2.89867 2.92676 Alpha virt. eigenvalues -- 2.99073 3.15597 4.01868 4.17456 4.21394 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41455 4.42803 4.56005 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00001 -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 -0.00009 0.00039 0.00102 0.00002 -0.00081 7 3PX -0.00017 0.00009 0.00031 0.00055 -0.00164 8 3PY 0.00009 0.00002 0.00011 -0.00016 0.00106 9 3PZ 0.00022 -0.00007 -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 0.00001 -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 0.00003 0.00005 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 0.00008 -0.00126 0.00329 -0.00682 22 3PX -0.00017 -0.00025 -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 0.00002 0.00003 -0.00012 0.00023 27 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00025 28 4XY 0.00002 0.00003 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 -0.00047 0.00016 -0.00126 0.00328 0.00682 37 3PX 0.00012 -0.00027 -0.00031 0.00184 0.00257 38 3PY -0.00019 0.00004 -0.00080 0.00067 0.00225 39 3PZ -0.00005 -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 -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 48 2PX -0.00005 0.00001 -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 0.00015 0.00037 0.00102 0.00002 0.00081 52 3PX 0.00019 0.00006 0.00031 0.00055 0.00164 53 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 54 3PZ -0.00023 -0.00003 -0.00051 -0.00019 -0.00037 55 4XX -0.00003 -0.00001 -0.00008 -0.00006 -0.00011 56 4YY -0.00002 -0.00002 -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 0.00008 0.00002 -0.00009 -0.00002 0.00019 62 2S -0.00011 -0.00016 -0.00016 -0.00039 0.00046 63 6 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 64 2S -0.00013 0.00000 0.00017 0.00048 -0.00100 65 7 H 1S -0.00007 0.00003 -0.00009 -0.00002 -0.00019 66 2S 0.00008 -0.00018 -0.00016 -0.00039 -0.00046 67 8 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 68 2S 0.00013 -0.00002 0.00017 0.00048 0.00100 69 9 C 1S 0.00001 0.00000 -0.00016 0.70240 -0.70240 70 2S 0.00012 0.00017 -0.00039 0.03512 -0.03655 71 2PX 0.00027 0.00018 0.00001 0.00041 -0.00030 72 2PY 0.00010 0.00008 0.00015 -0.00009 -0.00004 73 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 74 3S -0.00178 -0.00111 0.00126 -0.01053 0.02625 75 3PX -0.00133 -0.00056 0.00074 0.00038 -0.00034 76 3PY -0.00027 -0.00036 -0.00050 -0.00064 -0.00514 77 3PZ -0.00053 -0.00010 0.00090 -0.00151 0.00480 78 4XX 0.00019 0.00010 0.00011 -0.00614 0.00587 79 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 80 4ZZ 0.00004 0.00002 -0.00005 -0.00609 0.00569 81 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 82 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 83 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 84 10 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 85 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 86 11 C 1S -0.00001 0.00000 -0.00016 0.70203 0.70277 87 2S 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-0.00476 -0.00002 176 3S -0.06251 0.00081 0.02257 0.00195 0.00010 177 3PX -0.00478 -0.00080 0.00710 0.00226 -0.00041 178 3PY -0.00289 0.00443 -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 -0.00192 -0.00463 -0.00032 0.00062 0.00012 187 2S -0.00377 -0.01775 -0.00269 0.00320 0.00088 188 23 H 1S -0.00178 0.00056 -0.00058 -0.00661 -0.00001 189 2S -0.00424 0.00398 -0.00298 -0.03299 -0.00028 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 0.00057 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 -0.00001 0.00004 0.00000 0.00000 187 2S -0.00030 -0.00025 -0.00003 -0.00001 0.00001 188 23 H 1S 0.00000 0.00008 0.00000 0.00002 0.00002 189 2S -0.00010 0.00065 0.00001 0.00007 -0.00019 171 172 173 174 175 171 21 C 1S 2.04971 172 2S -0.01413 0.34149 173 2PX 0.00000 0.00000 0.42248 174 2PY 0.00000 0.00000 0.00000 0.29843 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42353 176 3S -0.02739 0.20762 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08934 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04066 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 -0.00189 0.03360 0.09473 0.00000 0.00679 187 2S -0.00129 0.01887 0.05547 0.00000 0.00531 188 23 H 1S -0.00182 0.03178 0.00205 0.00000 0.09704 189 2S -0.00088 0.01390 0.00195 0.00000 0.06196 176 177 178 179 180 176 3S 0.22657 177 3PX 0.00000 0.06342 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 0.03845 0.04904 0.00000 0.00085 0.00859 187 2S 0.02312 0.04169 0.00000 0.00051 0.00866 188 23 H 1S 0.04255 0.00078 0.00000 0.04067 -0.00134 189 2S 0.02634 0.00095 0.00000 0.02673 -0.00571 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 -0.00138 -0.00150 0.00000 0.00099 0.00000 187 2S -0.00237 -0.00522 0.00000 0.00020 0.00000 188 23 H 1S -0.00151 0.00954 0.00000 0.00017 0.00000 189 2S -0.00374 0.01139 0.00000 0.00000 0.00000 186 187 188 189 186 22 H 1S 0.22416 187 2S 0.11539 0.16295 188 23 H 1S -0.00074 -0.01175 0.22505 189 2S -0.01328 -0.04771 0.12849 0.21974 Gross orbital populations: 1 1 1 C 1S 1.99223 2 2S 0.68035 3 2PX 0.72683 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 0.00963 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 0.23823 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 0.53027 62 2S 0.31902 63 6 H 1S 0.53167 64 2S 0.32674 65 7 H 1S 0.53027 66 2S 0.31902 67 8 H 1S 0.53167 68 2S 0.32674 69 9 C 1S 1.99264 70 2S 0.69815 71 2PX 0.60438 72 2PY 0.70706 73 2PZ 0.71233 74 3S 0.48228 75 3PX 0.13475 76 3PY 0.23681 77 3PZ 0.25907 78 4XX 0.00560 79 4YY -0.00070 80 4ZZ 0.00763 81 4XY 0.01050 82 4XZ 0.01486 83 4YZ 0.00797 84 10 H 1S 0.53953 85 2S 0.31925 86 11 C 1S 1.99264 87 2S 0.69815 88 2PX 0.60439 89 2PY 0.70705 90 2PZ 0.71233 91 3S 0.48228 92 3PX 0.13475 93 3PY 0.23681 94 3PZ 0.25907 95 4XX 0.00560 96 4YY -0.00070 97 4ZZ 0.00763 98 4XY 0.01050 99 4XZ 0.01486 100 4YZ 0.00797 101 12 H 1S 0.53953 102 2S 0.31925 103 13 H 1S 0.53498 104 2S 0.33522 105 14 H 1S 0.53498 106 2S 0.33522 107 15 C 1S 1.99207 108 2S 0.70481 109 2PX 0.68837 110 2PY 0.76738 111 2PZ 0.60141 112 3S 0.52879 113 3PX 0.24977 114 3PY 0.19742 115 3PZ 0.37926 116 4XX 0.00056 117 4YY 0.00282 118 4ZZ -0.01856 119 4XY 0.01249 120 4XZ 0.00419 121 4YZ 0.00741 122 16 H 1S 0.53036 123 2S 0.33891 124 17 C 1S 1.99207 125 2S 0.70481 126 2PX 0.68837 127 2PY 0.76738 128 2PZ 0.60141 129 3S 0.52879 130 3PX 0.24978 131 3PY 0.19742 132 3PZ 0.37926 133 4XX 0.00056 134 4YY 0.00282 135 4ZZ -0.01856 136 4XY 0.01249 137 4XZ 0.00419 138 4YZ 0.00741 139 18 H 1S 0.53036 140 2S 0.33891 141 19 O 1S 1.99233 142 2S 0.89295 143 2PX 0.89246 144 2PY 0.95955 145 2PZ 1.06570 146 3S 1.01998 147 3PX 0.48928 148 3PY 0.56353 149 3PZ 0.62282 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 0.89295 158 2PX 0.89246 159 2PY 0.95955 160 2PZ 1.06570 161 3S 1.01998 162 3PX 0.48928 163 3PY 0.56353 164 3PZ 0.62283 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 0.72338 174 2PY 0.54087 175 2PZ 0.72454 176 3S 0.44539 177 3PX 0.23823 178 3PY 0.10383 179 3PZ 0.23921 180 4XX 0.01351 181 4YY 0.00486 182 4ZZ 0.01365 183 4XY 0.01898 184 4XZ 0.00675 185 4YZ 0.02047 186 22 H 1S 0.54159 187 2S 0.31470 188 23 H 1S 0.54351 189 2S 0.33700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.086296 0.345632 -0.039857 0.357693 0.362107 0.368588 2 C 0.345632 5.070548 0.009583 -0.039856 -0.033509 -0.030500 3 C -0.039857 0.009583 5.070543 0.345633 0.001503 0.001613 4 C 0.357693 -0.039856 0.345633 5.086297 -0.032808 -0.030335 5 H 0.362107 -0.033509 0.001503 -0.032808 0.587261 -0.035696 6 H 0.368588 -0.030500 0.001613 -0.030335 -0.035696 0.591212 7 H -0.032807 0.001503 -0.033509 0.362107 -0.009996 0.004162 8 H -0.030335 0.001613 -0.030501 0.368588 0.004162 -0.010652 9 C -0.025786 0.347119 -0.048199 -0.024581 -0.009895 0.004510 10 H 0.006121 -0.063395 0.003265 0.000110 0.000255 -0.000159 11 C -0.024581 -0.048199 0.347120 -0.025786 0.002526 0.000201 12 H 0.000110 0.003266 -0.063394 0.006121 -0.000040 0.000008 13 H 0.005162 -0.000011 0.370090 -0.040577 -0.000134 -0.000145 14 H -0.040577 0.370090 -0.000011 0.005162 -0.001200 -0.002393 15 C -0.033367 -0.051475 0.345820 -0.025714 0.000880 0.002125 16 H -0.000176 0.005506 -0.041981 0.003483 0.000019 -0.000003 17 C -0.025713 0.345817 -0.051476 -0.033367 0.005132 -0.004798 18 H 0.003483 -0.041981 0.005506 -0.000176 -0.000181 0.000493 19 O 0.000883 -0.001099 -0.045178 -0.001635 -0.000390 -0.000019 20 O -0.001634 -0.045177 -0.001098 0.000883 0.009463 0.000158 21 C 0.000602 0.001077 0.001077 0.000602 -0.000480 0.000015 22 H 0.000148 -0.000426 -0.000426 0.000148 0.000119 -0.000002 23 H -0.001133 0.002674 0.002674 -0.001132 0.000190 0.000022 7 8 9 10 11 12 1 C -0.032807 -0.030335 -0.025786 0.006121 -0.024581 0.000110 2 C 0.001503 0.001613 0.347119 -0.063395 -0.048199 0.003266 3 C -0.033509 -0.030501 -0.048199 0.003265 0.347120 -0.063394 4 C 0.362107 0.368588 -0.024581 0.000110 -0.025786 0.006121 5 H -0.009996 0.004162 -0.009895 0.000255 0.002526 -0.000040 6 H 0.004162 -0.010652 0.004510 -0.000159 0.000201 0.000008 7 H 0.587258 -0.035696 0.002526 -0.000040 -0.009895 0.000255 8 H -0.035696 0.591212 0.000201 0.000008 0.004510 -0.000159 9 C 0.002526 0.000201 4.895956 0.375348 0.330847 -0.036500 10 H -0.000040 0.000008 0.375348 0.615015 -0.036499 -0.006016 11 C -0.009895 0.004510 0.330847 -0.036499 4.895959 0.375347 12 H 0.000255 -0.000159 -0.036500 -0.006016 0.375347 0.615015 13 H -0.001200 -0.002393 0.005516 -0.000168 -0.036973 -0.004994 14 H -0.000134 -0.000145 -0.036973 -0.004994 0.005517 -0.000168 15 C 0.005132 -0.004798 -0.017402 0.001584 -0.033693 0.002431 16 H -0.000181 0.000493 0.000008 0.000010 0.002220 0.000333 17 C 0.000880 0.002125 -0.033693 0.002431 -0.017403 0.001584 18 H 0.000019 -0.000003 0.002220 0.000333 0.000008 0.000010 19 O 0.009464 0.000158 -0.032035 0.002697 0.227045 -0.042461 20 O -0.000389 -0.000019 0.227046 -0.042461 -0.032036 0.002697 21 C -0.000480 0.000015 -0.057769 0.005694 -0.057770 0.005694 22 H 0.000119 -0.000002 0.002829 0.000248 0.002829 0.000248 23 H 0.000190 0.000022 0.002014 -0.000608 0.002014 -0.000608 13 14 15 16 17 18 1 C 0.005162 -0.040577 -0.033367 -0.000176 -0.025713 0.003483 2 C -0.000011 0.370090 -0.051475 0.005506 0.345817 -0.041981 3 C 0.370090 -0.000011 0.345820 -0.041981 -0.051476 0.005506 4 C -0.040577 0.005162 -0.025714 0.003483 -0.033367 -0.000176 5 H -0.000134 -0.001200 0.000880 0.000019 0.005132 -0.000181 6 H -0.000145 -0.002393 0.002125 -0.000003 -0.004798 0.000493 7 H -0.001200 -0.000134 0.005132 -0.000181 0.000880 0.000019 8 H -0.002393 -0.000145 -0.004798 0.000493 0.002125 -0.000003 9 C 0.005516 -0.036973 -0.017402 0.000008 -0.033693 0.002220 10 H -0.000168 -0.004994 0.001584 0.000010 0.002431 0.000333 11 C -0.036973 0.005517 -0.033693 0.002220 -0.017403 0.000008 12 H -0.004994 -0.000168 0.002431 0.000333 0.001584 0.000010 13 H 0.610101 0.000000 -0.035311 -0.005881 0.006776 -0.000131 14 H 0.000000 0.610101 0.006776 -0.000131 -0.035311 -0.005881 15 C -0.035311 0.006776 4.978391 0.366283 0.654523 -0.047069 16 H -0.005881 -0.000131 0.366283 0.592961 -0.047069 -0.006582 17 C 0.006776 -0.035311 0.654523 -0.047069 4.978396 0.366283 18 H -0.000131 -0.005881 -0.047069 -0.006582 0.366283 0.592960 19 O 0.000839 -0.000074 0.002474 -0.000051 0.000846 0.000003 20 O -0.000074 0.000839 0.000846 0.000003 0.002474 -0.000051 21 C -0.000360 -0.000360 -0.000127 0.000001 -0.000127 0.000001 22 H -0.000002 -0.000002 0.000015 0.000000 0.000015 0.000000 23 H 0.000073 0.000073 -0.000110 0.000000 -0.000110 0.000000 19 20 21 22 23 1 C 0.000883 -0.001634 0.000602 0.000148 -0.001133 2 C -0.001099 -0.045177 0.001077 -0.000426 0.002674 3 C -0.045178 -0.001098 0.001077 -0.000426 0.002674 4 C -0.001635 0.000883 0.000602 0.000148 -0.001132 5 H -0.000390 0.009463 -0.000480 0.000119 0.000190 6 H -0.000019 0.000158 0.000015 -0.000002 0.000022 7 H 0.009464 -0.000389 -0.000480 0.000119 0.000190 8 H 0.000158 -0.000019 0.000015 -0.000002 0.000022 9 C -0.032035 0.227046 -0.057769 0.002829 0.002014 10 H 0.002697 -0.042461 0.005694 0.000248 -0.000608 11 C 0.227045 -0.032036 -0.057770 0.002829 0.002014 12 H -0.042461 0.002697 0.005694 0.000248 -0.000608 13 H 0.000839 -0.000074 -0.000360 -0.000002 0.000073 14 H -0.000074 0.000839 -0.000360 -0.000002 0.000073 15 C 0.002474 0.000846 -0.000127 0.000015 -0.000110 16 H -0.000051 0.000003 0.000001 0.000000 0.000000 17 C 0.000846 0.002474 -0.000127 0.000015 -0.000110 18 H 0.000003 -0.000051 0.000001 0.000000 0.000000 19 O 8.257482 -0.048504 0.264206 -0.033603 -0.053402 20 O -0.048504 8.257476 0.264207 -0.033603 -0.053401 21 C 0.264206 0.264207 4.641948 0.373220 0.352792 22 H -0.033603 -0.033603 0.373220 0.617906 -0.073485 23 H -0.053402 -0.053401 0.352792 -0.073485 0.701767 Mulliken charges: 1 1 C -0.280859 2 C -0.148798 3 C -0.148798 4 C -0.280858 5 H 0.150712 6 H 0.141595 7 H 0.150713 8 H 0.141594 9 C 0.126693 10 H 0.141223 11 C 0.126692 12 H 0.141223 13 H 0.129801 14 H 0.129801 15 C -0.118213 16 H 0.130734 17 C -0.118215 18 H 0.130734 19 O -0.507644 20 O -0.507643 21 C 0.206322 22 H 0.143706 23 H 0.119485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011448 2 C -0.018997 3 C -0.018997 4 C 0.011450 9 C 0.267916 11 C 0.267915 15 C 0.012521 17 C 0.012519 19 O -0.507644 20 O -0.507643 21 C 0.469513 APT charges: 1 1 C 0.072402 2 C 0.045597 3 C 0.045599 4 C 0.072401 5 H -0.023015 6 H -0.039032 7 H -0.023013 8 H -0.039032 9 C 0.439914 10 H -0.066555 11 C 0.439910 12 H -0.066558 13 H -0.046242 14 H -0.046242 15 C -0.029105 16 H 0.006839 17 C -0.029107 18 H 0.006839 19 O -0.690654 20 O -0.690655 21 C 0.841432 22 H -0.076001 23 H -0.105722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010355 2 C -0.000645 3 C -0.000643 4 C 0.010357 9 C 0.373359 11 C 0.373352 15 C -0.022266 17 C -0.022268 19 O -0.690654 20 O -0.690655 21 C 0.659709 Electronic spatial extent (au): = 1323.8398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3955 Y= 0.0000 Z= 0.1068 Tot= 1.3996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4594 YY= -66.6805 ZZ= -63.5026 XY= -0.0001 XZ= 2.2494 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4215 YY= -1.7996 ZZ= 1.3782 XY= -0.0001 XZ= 2.2494 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0237 YYY= 0.0003 ZZZ= -2.8507 XYY= -8.7966 XXY= -0.0003 XXZ= 1.5940 XZZ= 5.9710 YZZ= -0.0001 YYZ= -2.2179 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7073 YYYY= -446.1387 ZZZZ= -383.2086 XXXY= -0.0007 XXXZ= 18.3439 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= -7.7469 ZZZY= 0.0003 XXYY= -234.1643 XXZZ= -209.6014 YYZZ= -135.7997 XXYZ= 0.0001 YYXZ= 4.0965 ZZXY= 0.0002 N-N= 6.768647887392D+02 E-N=-2.518921814067D+03 KE= 4.960157326203D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151830 29.025953 2 O -19.151826 29.025933 3 O -10.276278 15.888567 4 O -10.237984 15.886701 5 O -10.237800 15.895173 6 O -10.192159 15.895091 7 O -10.192130 15.885741 8 O -10.185320 15.874786 9 O -10.184477 15.888910 10 O -10.182570 15.882785 11 O -10.182387 15.889138 12 O -1.082178 2.272907 13 O -0.991857 2.736008 14 O -0.862673 1.369834 15 O -0.752367 1.586311 16 O -0.749561 1.504887 17 O -0.741181 1.507939 18 O -0.641570 1.710410 19 O -0.618470 1.581079 20 O -0.592238 1.505130 21 O -0.587800 1.480898 22 O -0.527941 1.019404 23 O -0.509542 1.090735 24 O -0.497700 1.537380 25 O -0.485261 1.473043 26 O -0.448348 1.147877 27 O -0.437966 1.530513 28 O -0.433317 1.391007 29 O -0.405295 1.380813 30 O -0.405043 1.341047 31 O -0.394953 1.177164 32 O -0.386048 1.201124 33 O -0.376010 1.489384 34 O -0.351925 1.595989 35 O -0.335967 2.232464 36 O -0.323678 1.652620 37 O -0.307107 1.458542 38 O -0.299961 1.564019 39 O -0.262197 2.081959 40 O -0.261260 1.597100 41 O -0.237733 1.751502 42 V 0.012001 1.420131 43 V 0.081308 0.928620 44 V 0.101526 1.057215 45 V 0.109085 0.991372 46 V 0.130883 1.875013 47 V 0.135917 1.155884 48 V 0.140622 1.546511 49 V 0.144996 1.066045 50 V 0.154699 1.194886 51 V 0.171915 1.351357 52 V 0.173280 1.563110 53 V 0.176103 1.276548 54 V 0.202034 1.723130 55 V 0.205304 1.205822 56 V 0.210668 1.601302 57 V 0.220240 1.666729 58 V 0.223648 1.690865 59 V 0.227629 1.186326 60 V 0.239907 1.564292 61 V 0.246737 1.897594 62 V 0.255221 1.660869 63 V 0.280589 1.671450 64 V 0.317102 2.495768 65 V 0.345307 1.893898 66 V 0.398420 2.188044 67 V 0.422394 2.115112 68 V 0.487668 1.683489 69 V 0.500291 1.874902 70 V 0.516239 1.797128 71 V 0.538635 1.935769 72 V 0.552036 2.649904 73 V 0.555048 2.022793 74 V 0.564199 2.301626 75 V 0.595792 2.315341 76 V 0.595978 2.435881 77 V 0.611270 2.342570 78 V 0.622506 2.207591 79 V 0.635244 2.521471 80 V 0.640670 2.283215 81 V 0.667167 2.358592 82 V 0.675205 2.460651 83 V 0.678650 2.701693 84 V 0.710875 2.371450 85 V 0.711420 2.257591 86 V 0.768234 2.206730 87 V 0.784680 2.153950 88 V 0.807886 2.693035 89 V 0.810953 2.249263 90 V 0.825028 2.395200 91 V 0.831579 2.609383 92 V 0.845349 2.784540 93 V 0.848273 2.792883 94 V 0.852544 2.492566 95 V 0.864612 2.688582 96 V 0.867537 2.607173 97 V 0.880281 2.586373 98 V 0.898997 2.533280 99 V 0.916033 2.689550 100 V 0.920730 2.403196 101 V 0.933695 2.518029 102 V 0.940882 2.862105 103 V 0.948589 2.797676 104 V 0.963654 2.540221 105 V 1.026809 2.600033 106 V 1.032064 2.802297 107 V 1.087934 2.312702 108 V 1.106558 2.872486 109 V 1.112233 3.112441 110 V 1.160041 2.386196 111 V 1.174798 2.557156 112 V 1.198250 2.562504 113 V 1.213515 2.288473 114 V 1.256038 2.482514 115 V 1.304698 2.608997 116 V 1.330206 2.550710 117 V 1.373041 2.939009 118 V 1.392209 2.868398 119 V 1.485255 2.626409 120 V 1.488908 2.678646 121 V 1.532448 2.725644 122 V 1.583308 2.743494 123 V 1.608987 2.758668 124 V 1.626651 2.900461 125 V 1.638736 2.834858 126 V 1.671438 2.897471 127 V 1.699201 2.985531 128 V 1.712290 3.009347 129 V 1.743274 2.988636 130 V 1.766139 3.038888 131 V 1.771464 3.105983 132 V 1.781178 3.047480 133 V 1.835453 3.347733 134 V 1.837236 3.057168 135 V 1.871272 3.326303 136 V 1.905990 3.274539 137 V 1.925469 3.387382 138 V 1.932740 3.290500 139 V 1.997073 3.525106 140 V 2.011353 3.877032 141 V 2.014799 3.693341 142 V 2.021777 3.390634 143 V 2.051481 3.637662 144 V 2.056791 3.502402 145 V 2.072627 3.515846 146 V 2.096430 3.527809 147 V 2.124969 3.542131 148 V 2.129598 3.629494 149 V 2.187371 3.452650 150 V 2.210560 3.741698 151 V 2.216175 3.874008 152 V 2.244074 3.806123 153 V 2.263051 3.674853 154 V 2.310625 3.759550 155 V 2.366546 3.767905 156 V 2.373207 3.814505 157 V 2.391218 3.785313 158 V 2.412343 3.733839 159 V 2.441154 4.009328 160 V 2.463037 3.895611 161 V 2.468371 3.929085 162 V 2.488342 3.944735 163 V 2.544560 3.988157 164 V 2.572872 4.036097 165 V 2.623859 4.313215 166 V 2.669987 4.162922 167 V 2.676460 4.200252 168 V 2.695469 4.183632 169 V 2.706653 4.236234 170 V 2.726966 4.238462 171 V 2.777131 4.474562 172 V 2.821765 4.340509 173 V 2.825685 4.374269 174 V 2.868959 4.647937 175 V 2.898674 4.626146 176 V 2.926759 4.663671 177 V 2.990731 4.591582 178 V 3.155969 5.126551 179 V 4.018683 10.853998 180 V 4.174555 10.154315 181 V 4.213941 10.609884 182 V 4.268070 10.215047 183 V 4.274129 10.388652 184 V 4.414547 10.638101 185 V 4.428028 10.558968 186 V 4.560051 10.554784 187 V 4.564674 10.637071 188 V 4.712797 11.132452 189 V 5.031566 12.107942 Total kinetic energy from orbitals= 4.960157326203D+02 Exact polarizability: 96.228 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.001 114.202 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0921 -1.6823 -0.0005 0.0002 0.0004 6.7583 Low frequencies --- 109.2772 159.4774 236.6400 Diagonal vibrational polarizability: 12.1018159 3.4682300 9.8018847 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 -- 109.2754 159.4755 236.6393 Red. masses -- 5.2669 2.3094 4.1919 Frc consts -- 0.0371 0.0346 0.1383 IR Inten -- 0.0514 7.8251 4.4598 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 -0.13 0.25 -0.04 0.03 0.01 0.01 0.28 0.01 -0.28 6 1 -0.14 0.10 -0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 7 1 0.13 0.25 0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 8 1 0.14 0.10 0.11 0.03 0.01 0.00 0.30 0.01 0.02 9 6 0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 10 1 0.20 0.09 0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 11 6 -0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 12 1 -0.20 0.09 -0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 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 -0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 16 1 0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 17 6 -0.02 -0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 18 1 -0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 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 -0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 23 1 0.00 -0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 4 5 6 A A A Frequencies -- 250.3996 349.9537 366.8555 Red. masses -- 1.8142 2.4554 4.5030 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3648 0.0510 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 0.36 -0.17 -0.25 0.18 0.01 -0.08 0.10 0.02 -0.09 6 1 0.39 0.21 0.18 0.20 0.00 0.19 0.11 0.07 0.15 7 1 -0.36 -0.17 0.25 0.18 -0.01 -0.08 -0.10 0.02 0.09 8 1 -0.39 0.21 -0.18 0.20 0.00 0.19 -0.11 0.07 -0.15 9 6 -0.01 -0.01 -0.01 -0.07 0.01 0.03 0.05 0.18 0.05 10 1 0.02 -0.02 -0.02 -0.11 0.00 0.03 0.03 0.28 0.09 11 6 0.01 -0.01 0.01 -0.07 -0.01 0.03 -0.05 0.18 -0.05 12 1 -0.02 -0.02 0.02 -0.11 0.00 0.03 -0.03 0.28 -0.09 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 -0.03 -0.03 0.08 0.00 -0.13 0.03 -0.17 -0.01 16 1 0.03 -0.03 -0.04 0.26 0.00 -0.48 0.08 -0.24 -0.02 17 6 -0.01 -0.03 0.03 0.08 0.00 -0.13 -0.03 -0.17 0.01 18 1 -0.03 -0.03 0.04 0.26 0.00 -0.48 -0.08 -0.24 0.02 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 0.06 0.00 -0.07 0.00 -0.02 0.00 -0.31 0.00 23 1 0.00 -0.03 0.00 -0.05 0.00 -0.01 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 397.2783 489.1101 584.4450 Red. masses -- 4.5426 4.1549 4.1200 Frc consts -- 0.4224 0.5856 0.8292 IR Inten -- 0.4111 1.9161 0.3600 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 0.01 -0.17 -0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 6 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 7 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 8 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 9 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 10 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 11 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 12 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 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 -0.14 -0.02 0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 16 1 -0.26 0.01 0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 17 6 0.14 -0.02 -0.21 0.20 0.00 0.08 0.09 -0.13 0.18 18 1 0.26 0.01 -0.41 0.13 -0.04 0.16 0.13 0.04 0.35 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 -0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 23 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 621.1116 638.8545 717.0268 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3721 4.0467 37.2615 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 -0.04 -0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 6 1 -0.07 -0.09 -0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 7 1 0.07 -0.04 0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 8 1 0.07 -0.09 0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 9 6 0.05 0.05 -0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 10 1 0.20 -0.07 -0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 11 6 -0.05 0.05 0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 12 1 -0.20 -0.07 0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 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 0.16 0.06 -0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 16 1 0.31 -0.02 -0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 17 6 -0.16 0.06 0.14 0.14 0.01 0.07 -0.04 0.00 0.12 18 1 -0.31 -0.02 0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 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 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 23 1 0.00 -0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 13 14 15 A A A Frequencies -- 744.0040 793.4589 797.3705 Red. masses -- 9.8966 5.1448 3.9113 Frc consts -- 3.2277 1.9084 1.4652 IR Inten -- 0.2186 5.1106 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 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 6 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 0.08 0.13 0.28 7 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 8 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 0.08 -0.13 0.28 9 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 0.03 0.11 -0.18 10 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 11 6 -0.12 0.17 0.00 0.02 0.20 0.14 0.03 -0.11 -0.18 12 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 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 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 16 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 17 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 18 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 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 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 23 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 16 17 18 A A A Frequencies -- 832.7662 835.2475 870.3148 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9760 IR Inten -- 7.4257 4.5302 7.1575 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 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 6 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 7 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 8 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 9 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 10 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 11 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 12 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 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 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 16 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 17 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 18 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 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 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 23 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 952.4248 962.5352 964.1260 Red. masses -- 2.2590 2.4480 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9528 0.2371 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 -0.03 -0.06 0.18 0.06 -0.37 0.10 -0.03 0.01 0.12 6 1 -0.04 0.00 -0.17 0.09 0.07 0.04 -0.05 0.02 -0.15 7 1 0.03 -0.06 -0.18 0.06 0.37 0.10 0.03 0.01 -0.12 8 1 0.04 0.00 0.17 0.09 -0.07 0.04 0.05 0.02 0.15 9 6 0.01 0.00 0.12 0.02 0.01 0.01 -0.02 0.01 0.02 10 1 0.07 0.18 0.19 0.02 -0.02 -0.01 -0.04 0.05 0.03 11 6 -0.01 0.00 -0.12 0.02 -0.01 0.01 0.02 0.01 -0.02 12 1 -0.07 0.18 -0.19 0.02 0.02 -0.01 0.04 0.05 -0.03 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 0.07 -0.02 0.08 -0.14 -0.04 -0.07 0.09 0.00 -0.07 16 1 0.35 -0.22 -0.19 -0.14 -0.05 -0.10 -0.20 -0.08 0.62 17 6 -0.07 -0.02 -0.08 -0.14 0.04 -0.07 -0.09 0.00 0.07 18 1 -0.35 -0.22 0.19 -0.14 0.05 -0.10 0.20 -0.08 -0.62 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 0.26 0.00 -0.04 0.00 -0.03 0.00 0.00 0.00 23 1 0.00 0.07 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 987.5933 999.4878 1025.1728 Red. masses -- 2.7321 4.8961 4.5442 Frc consts -- 1.5700 2.8817 2.8139 IR Inten -- 37.0437 16.5745 10.8243 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 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 6 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 7 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 8 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 9 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 10 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 11 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 12 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 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 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 16 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 17 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 18 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 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 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 23 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 1029.8109 1052.1453 1066.6794 Red. masses -- 2.4748 2.1470 3.1890 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0645 1.0816 11.8232 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 0.03 0.15 -0.10 0.02 -0.11 0.14 0.07 -0.08 -0.30 6 1 0.01 0.36 -0.14 -0.01 -0.12 0.09 0.12 0.06 0.33 7 1 0.03 -0.15 -0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.30 8 1 0.01 -0.36 -0.14 0.01 -0.12 -0.09 -0.12 0.06 -0.33 9 6 -0.05 0.10 0.01 -0.07 0.05 0.07 0.16 0.05 0.07 10 1 -0.12 0.41 0.13 -0.09 0.17 0.12 -0.02 0.05 0.06 11 6 -0.05 -0.10 0.01 0.07 0.05 -0.07 -0.16 0.05 -0.07 12 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 0.02 0.05 -0.06 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 -0.04 -0.01 -0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 16 1 0.06 -0.20 0.06 -0.10 0.18 -0.05 0.09 -0.17 0.10 17 6 -0.04 0.01 -0.03 0.00 0.04 0.03 -0.04 -0.02 0.02 18 1 0.06 0.20 0.06 0.10 0.18 0.05 -0.09 -0.17 -0.10 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 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 0.06 0.00 23 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 0.10 0.00 28 29 30 A A A Frequencies -- 1092.5918 1117.5049 1138.1854 Red. masses -- 2.8446 2.7904 2.1696 Frc consts -- 2.0007 2.0531 1.6560 IR Inten -- 24.3573 12.6072 130.2197 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 -0.04 0.34 -0.21 -0.07 0.09 0.27 -0.01 0.06 -0.06 6 1 -0.02 -0.11 0.08 -0.10 -0.12 -0.27 -0.02 -0.14 0.07 7 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 -0.01 -0.06 -0.06 8 1 -0.02 0.11 0.08 0.10 -0.12 0.27 -0.02 0.14 0.07 9 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 -0.08 -0.04 -0.02 10 1 0.00 -0.18 -0.08 0.13 -0.22 0.04 -0.02 0.27 0.11 11 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 -0.08 0.04 -0.02 12 1 0.00 0.18 -0.08 -0.13 -0.22 -0.04 -0.02 -0.27 0.11 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 0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 0.01 0.01 16 1 -0.18 0.17 0.05 -0.03 0.08 -0.01 -0.13 0.27 -0.08 17 6 0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.01 18 1 -0.18 -0.17 0.05 0.03 0.08 0.01 -0.13 -0.27 -0.08 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 0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 0.24 23 1 -0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 -0.21 31 32 33 A A A Frequencies -- 1155.0910 1169.3512 1191.2018 Red. masses -- 1.2977 1.0813 2.0014 Frc consts -- 1.0201 0.8711 1.6733 IR Inten -- 26.5526 8.3592 111.0739 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 -0.01 0.11 -0.08 0.01 0.01 0.02 0.00 0.04 -0.04 6 1 0.00 -0.05 0.04 -0.01 0.34 -0.25 -0.01 0.04 -0.04 7 1 -0.01 -0.11 -0.08 0.01 -0.01 0.02 0.00 -0.04 -0.04 8 1 0.00 0.05 0.04 -0.01 -0.34 -0.25 -0.01 -0.04 -0.04 9 6 0.02 0.04 0.03 -0.02 0.01 0.00 -0.05 -0.05 -0.03 10 1 -0.04 0.23 0.11 0.07 -0.23 -0.10 0.07 -0.18 -0.08 11 6 0.02 -0.04 0.03 -0.02 -0.01 0.00 -0.05 0.05 -0.03 12 1 -0.04 -0.23 0.11 0.07 0.23 -0.10 0.07 0.18 -0.08 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 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 16 1 -0.22 0.43 -0.14 -0.16 0.30 -0.08 0.05 -0.10 0.04 17 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.01 0.00 18 1 -0.22 -0.43 -0.14 -0.16 -0.30 -0.08 0.05 0.10 0.04 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 -0.11 0.00 -0.26 0.04 0.00 0.09 -0.37 0.00 -0.62 23 1 0.29 0.00 0.12 -0.09 0.00 -0.04 0.49 0.00 0.13 34 35 36 A A A Frequencies -- 1208.3876 1219.2394 1268.6884 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9293 1.1212 IR Inten -- 3.3848 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 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 6 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 7 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 8 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 9 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 10 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 11 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 12 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 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 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 16 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 17 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 18 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 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 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 23 1 -0.06 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1289.1735 1303.4483 1326.1227 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0148 0.5970 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 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.23 0.15 6 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 7 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.23 -0.15 8 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 9 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 10 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.09 11 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 12 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.09 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 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 16 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 17 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 18 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 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 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1338.2138 1348.1792 1372.8927 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3685 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 0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 -0.19 0.20 6 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 7 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 0.19 0.20 8 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 9 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 10 1 0.13 0.43 0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 11 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 12 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 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 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 16 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 17 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 18 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 0.03 0.03 0.03 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 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 23 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1379.6268 1394.4737 1397.2930 Red. masses -- 1.2491 1.4869 1.3181 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2761 0.2830 1.3802 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 0.01 -0.13 0.10 -0.01 0.10 -0.10 -0.01 -0.14 0.19 6 1 0.02 -0.20 0.21 0.02 -0.08 0.07 0.03 -0.11 0.15 7 1 0.01 0.13 0.10 0.01 0.10 0.10 -0.01 0.14 0.19 8 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 0.03 0.11 0.15 9 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 0.03 -0.05 0.00 10 1 0.57 0.06 0.04 0.51 -0.13 -0.05 -0.42 0.14 0.09 11 6 -0.06 0.02 0.01 0.06 0.02 -0.02 0.03 0.05 0.00 12 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 -0.42 -0.14 0.09 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 0.00 0.01 0.00 0.07 -0.03 0.04 0.01 -0.01 0.01 16 1 0.00 0.02 0.00 -0.10 0.26 -0.05 0.02 -0.02 0.00 17 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 0.01 0.01 0.01 18 1 0.00 -0.02 0.00 0.10 0.26 0.05 0.02 0.02 0.00 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 0.02 0.00 0.03 0.00 -0.20 0.00 -0.02 0.00 -0.04 23 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 46 47 48 A A A Frequencies -- 1410.5445 1458.1018 1523.1317 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2593 1.1213 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 0.00 -0.29 0.27 0.32 6 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 0.24 0.28 7 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 8 1 0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 9 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 10 1 -0.35 0.20 0.07 0.18 0.08 0.03 0.01 0.00 0.00 11 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 12 1 0.35 0.20 -0.07 -0.18 0.08 -0.03 -0.01 0.00 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 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.20 0.42 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 17 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.20 0.42 0.11 0.01 0.02 0.00 -0.01 -0.01 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 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1540.9178 1590.5961 1688.6073 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4803 4.9347 1.0689 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 -0.29 0.26 0.31 0.05 -0.05 -0.04 0.04 -0.01 -0.06 6 1 0.32 0.24 0.27 -0.05 -0.03 -0.04 -0.04 0.00 -0.05 7 1 -0.29 -0.26 0.31 0.05 0.05 -0.04 0.04 0.01 -0.06 8 1 0.32 -0.24 0.27 -0.05 0.03 -0.04 -0.04 0.00 -0.05 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 0.03 0.00 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 12 1 0.03 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.03 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 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 -0.02 0.00 -0.11 -0.13 0.00 -0.67 0.00 0.00 0.00 23 1 -0.11 0.00 -0.02 -0.70 0.00 -0.07 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3937 3066.3930 3068.2133 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8312 16.5067 90.0811 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 0.01 0.00 0.01 0.40 0.16 0.19 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.40 0.17 0.26 -0.02 0.01 0.01 7 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.40 0.17 -0.26 -0.02 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 10 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 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 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 23 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 55 56 57 A A A Frequencies -- 3073.4765 3076.0751 3087.0800 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0511 5.9232 6.1027 IR Inten -- 1.7481 33.6887 75.0645 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 0.02 0.03 0.40 0.16 0.19 0.07 0.03 0.04 6 1 -0.06 0.03 0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 7 1 -0.06 0.02 -0.03 0.40 -0.16 0.19 0.07 -0.03 0.04 8 1 0.06 0.03 -0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 9 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 10 1 0.01 -0.26 0.64 0.00 0.02 -0.04 0.01 -0.24 0.57 11 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 12 1 -0.01 -0.26 -0.64 0.00 -0.02 -0.04 0.01 0.24 0.57 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 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 0.05 0.00 -0.01 -0.14 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 58 59 60 A A A Frequencies -- 3095.8724 3099.6194 3100.3830 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2324 0.1985 5.4607 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 0.08 0.03 0.04 0.43 0.18 0.22 -0.11 -0.04 -0.05 6 1 -0.05 0.02 0.03 0.37 -0.17 -0.26 0.09 -0.04 -0.06 7 1 -0.08 0.03 -0.04 -0.43 0.18 -0.22 -0.11 0.04 -0.05 8 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 0.09 0.04 -0.06 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 10 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 11 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 12 1 0.00 0.05 0.13 0.00 0.00 -0.01 0.00 0.12 0.29 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 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 -0.06 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0340 3183.2209 3205.5115 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4646 8.3749 31.6067 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 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.38 0.17 -0.26 0.00 0.00 0.00 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 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.04 0.03 0.02 -0.05 -0.04 -0.02 16 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 17 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 18 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 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 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 897.202541528.168571667.71155 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): 2.01152 1.18098 1.08217 Zero-point vibrational energy 525832.9 (Joules/Mol) 125.67708 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.22 229.45 340.47 360.27 503.50 (Kelvin) 527.82 571.59 703.72 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.19 1370.33 1384.87 1387.16 1420.92 1438.04 1474.99 1481.67 1513.80 1534.71 1571.99 1607.84 1637.59 1661.92 1682.43 1713.87 1738.60 1754.21 1825.36 1854.83 1875.37 1907.99 1925.39 1939.73 1975.28 1984.97 2006.33 2010.39 2029.46 2097.88 2191.44 2217.03 2288.51 2429.53 4290.99 4411.85 4414.47 4422.04 4425.78 4441.61 4454.26 4459.66 4460.75 4487.59 4579.94 4612.01 Zero-point correction= 0.200279 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209268 Thermal correction to Gibbs Free Energy= 0.167557 Sum of electronic and zero-point Energies= -500.384601 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.725 33.758 87.789 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 17.606 Vibration 1 0.606 1.942 3.282 Vibration 2 0.621 1.892 2.556 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 0.849559D-77 -77.070806 -177.462090 Total V=0 0.112467D+16 15.051026 34.656269 Vib (Bot) 0.212900D-90 -90.671823 -208.779589 Vib (Bot) 1 0.187456D+01 0.272899 0.628374 Vib (Bot) 2 0.126790D+01 0.103083 0.237358 Vib (Bot) 3 0.829868D+00 -0.080991 -0.186489 Vib (Bot) 4 0.779293D+00 -0.108299 -0.249368 Vib (Bot) 5 0.527227D+00 -0.278002 -0.640124 Vib (Bot) 6 0.497331D+00 -0.303354 -0.698499 Vib (Bot) 7 0.449536D+00 -0.347236 -0.799540 Vib (Bot) 8 0.339258D+00 -0.469469 -1.080993 Vib (Bot) 9 0.259568D+00 -0.585749 -1.348736 Vib (V=0) 0.281844D+02 1.450009 3.338770 Vib (V=0) 1 0.244010D+01 0.387407 0.892037 Vib (V=0) 2 0.186292D+01 0.270195 0.622147 Vib (V=0) 3 0.146886D+01 0.166979 0.384483 Vib (V=0) 4 0.142590D+01 0.154090 0.354806 Vib (V=0) 5 0.122661D+01 0.088708 0.204258 Vib (V=0) 6 0.120522D+01 0.081067 0.186664 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043060 0.099150 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 0.541300D+06 5.733438 13.201728 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002768 0.000059485 0.000022047 2 6 0.000071198 0.000032918 -0.000027052 3 6 0.000071559 -0.000033381 -0.000026136 4 6 0.000003056 -0.000059401 0.000021228 5 1 0.000043162 -0.000008757 -0.000009804 6 1 -0.000010307 -0.000010790 0.000020199 7 1 0.000043113 0.000008765 -0.000009567 8 1 -0.000010380 0.000010821 0.000020359 9 6 -0.000051744 -0.000088158 -0.000018836 10 1 -0.000019649 0.000013582 0.000027862 11 6 -0.000052443 0.000088680 -0.000018143 12 1 -0.000019288 -0.000013141 0.000028049 13 1 -0.000000250 -0.000013299 0.000003636 14 1 -0.000000186 0.000013328 0.000003906 15 6 -0.000069564 0.000046090 0.000038286 16 1 -0.000000635 0.000008624 -0.000004766 17 6 -0.000069692 -0.000046123 0.000038092 18 1 -0.000000451 -0.000008626 -0.000004353 19 8 0.000070500 0.000088845 -0.000086714 20 8 0.000070722 -0.000089594 -0.000084959 21 6 -0.000225350 0.000000216 0.000207970 22 1 0.000094022 0.000000265 -0.000025576 23 1 0.000059840 -0.000000350 -0.000115726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225350 RMS 0.000057754 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109361 RMS 0.000024765 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 0.00346 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23850 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31824 0.32071 Eigenvalues --- 0.33358 0.33478 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 72.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057519 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R2 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R3 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R4 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R5 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R6 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R7 2.86231 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R9 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R10 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R11 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R12 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R13 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R14 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R15 2.93782 0.00007 0.00000 0.00040 0.00040 2.93822 R16 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R17 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R18 2.69872 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R19 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R20 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R21 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 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 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R25 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 A1 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A2 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A3 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A4 1.94434 0.00002 0.00000 0.00023 0.00023 1.94456 A5 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A6 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A7 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A8 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A9 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88606 A10 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A11 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A12 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A13 1.89964 0.00004 0.00000 0.00031 0.00031 1.89995 A14 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A15 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A16 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A17 1.85623 0.00000 0.00000 -0.00012 -0.00012 1.85611 A18 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A21 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A22 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A23 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A24 1.86677 -0.00001 0.00000 -0.00031 -0.00031 1.86646 A25 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A26 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A27 1.98783 0.00001 0.00000 0.00042 0.00042 1.98826 A28 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A30 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A31 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A32 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A33 1.98782 0.00001 0.00000 0.00044 0.00044 1.98826 A34 1.95306 0.00000 0.00000 -0.00003 -0.00003 1.95302 A35 1.83115 0.00002 0.00000 -0.00002 -0.00002 1.83113 A36 1.86953 -0.00002 0.00000 -0.00021 -0.00021 1.86932 A37 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A38 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A39 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A40 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A41 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A42 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A43 1.90432 -0.00002 0.00000 -0.00032 -0.00032 1.90401 A44 1.90432 -0.00002 0.00000 -0.00032 -0.00032 1.90401 A45 1.89055 0.00000 0.00000 -0.00028 -0.00028 1.89027 A46 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A47 1.92851 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A48 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A49 1.92851 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A50 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 D1 -1.05258 -0.00001 0.00000 0.00002 0.00002 -1.05257 D2 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D3 0.95633 0.00000 0.00000 0.00003 0.00003 0.95636 D4 1.07837 0.00001 0.00000 0.00025 0.00025 1.07862 D5 -1.03275 0.00000 0.00000 0.00019 0.00019 -1.03256 D6 3.08729 0.00001 0.00000 0.00025 0.00025 3.08754 D7 3.11002 -0.00001 0.00000 -0.00014 -0.00014 3.10988 D8 0.99889 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D9 -1.16425 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10574 0.00000 0.00000 0.00005 0.00005 2.10580 D12 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D13 -2.10574 0.00000 0.00000 -0.00005 -0.00005 -2.10580 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07757 -0.00001 0.00000 -0.00017 -0.00017 2.07740 D16 2.09988 0.00001 0.00000 0.00011 0.00011 2.09998 D17 -2.07757 0.00001 0.00000 0.00016 0.00016 -2.07740 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08303 -0.00001 0.00000 -0.00024 -0.00024 -3.08327 D20 1.05298 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D21 -0.99111 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D22 -0.96323 0.00000 0.00000 -0.00023 -0.00023 -0.96346 D23 -3.11040 0.00000 0.00000 -0.00008 -0.00008 -3.11048 D24 1.12870 -0.00001 0.00000 -0.00023 -0.00023 1.12847 D25 1.17197 -0.00001 0.00000 -0.00030 -0.00030 1.17167 D26 -0.97520 0.00000 0.00000 -0.00014 -0.00014 -0.97534 D27 -3.01929 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D28 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D29 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D30 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D31 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D32 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D33 -0.02378 0.00000 0.00000 0.00031 0.00031 -0.02348 D34 1.05258 0.00001 0.00000 -0.00002 -0.00002 1.05257 D35 -1.07837 -0.00001 0.00000 -0.00025 -0.00025 -1.07862 D36 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D37 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D38 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D39 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D40 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D41 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D42 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D43 -1.05300 0.00001 0.00000 0.00011 0.00011 -1.05290 D44 3.08301 0.00001 0.00000 0.00027 0.00027 3.08327 D45 0.99108 0.00002 0.00000 0.00027 0.00027 0.99134 D46 3.11038 0.00000 0.00000 0.00010 0.00010 3.11048 D47 0.96321 0.00000 0.00000 0.00025 0.00025 0.96346 D48 -1.12872 0.00001 0.00000 0.00025 0.00025 -1.12847 D49 0.97518 0.00000 0.00000 0.00017 0.00017 0.97534 D50 -1.17200 0.00001 0.00000 0.00032 0.00032 -1.17167 D51 3.01926 0.00002 0.00000 0.00032 0.00032 3.01958 D52 -2.11824 0.00001 0.00000 -0.00016 -0.00016 -2.11840 D53 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D54 2.12768 -0.00002 0.00000 -0.00044 -0.00044 2.12724 D55 -1.02902 -0.00002 0.00000 -0.00026 -0.00026 -1.02928 D56 0.02379 0.00000 0.00000 -0.00031 -0.00031 0.02348 D57 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D58 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D59 2.12167 0.00000 0.00000 -0.00018 -0.00018 2.12149 D60 -2.14027 -0.00001 0.00000 -0.00045 -0.00045 -2.14072 D61 -2.12163 0.00000 0.00000 0.00014 0.00014 -2.12149 D62 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D63 2.02127 -0.00001 0.00000 -0.00030 -0.00030 2.02097 D64 2.14031 0.00001 0.00000 0.00041 0.00041 2.14072 D65 -2.02121 0.00001 0.00000 0.00024 0.00024 -2.02097 D66 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D67 1.89056 -0.00001 0.00000 -0.00138 -0.00138 1.88918 D68 -2.27783 0.00000 0.00000 -0.00129 -0.00129 -2.27912 D69 -0.19957 0.00000 0.00000 -0.00144 -0.00144 -0.20101 D70 -1.89060 0.00001 0.00000 0.00143 0.00143 -1.88918 D71 0.19952 0.00000 0.00000 0.00149 0.00149 0.20101 D72 2.27777 0.00000 0.00000 0.00135 0.00135 2.27912 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D75 3.12610 0.00000 0.00000 0.00019 0.00019 3.12629 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -0.33326 0.00000 0.00000 -0.00245 -0.00245 -0.33571 D78 -2.40304 0.00002 0.00000 -0.00201 -0.00201 -2.40505 D79 1.78149 -0.00004 0.00000 -0.00288 -0.00288 1.77862 D80 0.33328 0.00000 0.00000 0.00243 0.00243 0.33571 D81 2.40307 -0.00002 0.00000 0.00198 0.00198 2.40505 D82 -1.78147 0.00004 0.00000 0.00285 0.00285 -1.77862 Item Value Threshold Converged? 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00000027,0.00002558,-0.00005984,0.00000035,0.00011573|||@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 10 minutes 9.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 16:44:22 2018.