Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6620. 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 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\TWOFRAG-end o\jmol-631.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 -0.81356 -0.70559 1.46681 C -0.81368 0.70584 1.46671 C -1.10291 1.36641 0.28685 C -2.08269 0.77871 -0.7075 C -2.08279 -0.77895 -0.7072 C -1.10275 -1.36638 0.28707 H -0.3702 -1.24512 2.29993 H -0.37045 1.24557 2.29976 H -0.96414 2.44536 0.23818 H -3.08776 1.13988 -0.44944 H -3.0878 -1.13988 -0.44861 H -0.96384 -2.44532 0.23855 H -1.88258 1.17145 -1.7135 H -1.88309 -1.17209 -1.71311 C 2.58744 -0.00004 0.20758 C 0.75577 -0.69168 -0.88996 C 0.7558 0.69173 -0.88992 H 3.49468 -0.00003 -0.42242 H 0.45055 -1.34616 -1.69489 H 0.45061 1.34628 -1.69481 H 2.85556 -0.00008 1.26777 O 1.79717 1.14405 -0.08307 O 1.79716 -1.14407 -0.08319 Add virtual bond connecting atoms C16 and C6 Dist= 4.35D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H14 Dist= 4.42D+00. Add virtual bond connecting atoms H20 and H13 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 estimate D2E/DX2 ! ! R2 R(1,6) 1.3828 estimate D2E/DX2 ! ! R3 R(1,7) 1.0871 estimate D2E/DX2 ! ! R4 R(2,3) 1.3828 estimate D2E/DX2 ! ! R5 R(2,8) 1.0871 estimate D2E/DX2 ! ! R6 R(3,4) 1.5146 estimate D2E/DX2 ! ! R7 R(3,9) 1.0889 estimate D2E/DX2 ! ! R8 R(3,17) 2.301 estimate D2E/DX2 ! ! R9 R(4,5) 1.5577 estimate D2E/DX2 ! ! R10 R(4,10) 1.0987 estimate D2E/DX2 ! ! R11 R(4,13) 1.0983 estimate D2E/DX2 ! ! R12 R(5,6) 1.5146 estimate D2E/DX2 ! ! R13 R(5,11) 1.0987 estimate D2E/DX2 ! ! R14 R(5,14) 1.0983 estimate D2E/DX2 ! ! R15 R(6,12) 1.0889 estimate D2E/DX2 ! ! R16 R(6,16) 2.301 estimate D2E/DX2 ! ! R17 R(13,20) 2.3398 estimate D2E/DX2 ! ! R18 R(14,19) 2.3402 estimate D2E/DX2 ! ! R19 R(15,18) 1.1045 estimate D2E/DX2 ! ! R20 R(15,21) 1.0936 estimate D2E/DX2 ! ! R21 R(15,22) 1.4205 estimate D2E/DX2 ! ! R22 R(15,23) 1.4205 estimate D2E/DX2 ! ! R23 R(16,17) 1.3834 estimate D2E/DX2 ! ! R24 R(16,19) 1.0814 estimate D2E/DX2 ! ! R25 R(16,23) 1.3928 estimate D2E/DX2 ! ! R26 R(17,20) 1.0814 estimate D2E/DX2 ! ! R27 R(17,22) 1.3929 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.5409 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7621 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1313 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.5415 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.7622 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.1303 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.6708 estimate D2E/DX2 ! ! A8 A(2,3,9) 119.0006 estimate D2E/DX2 ! ! A9 A(2,3,17) 97.3156 estimate D2E/DX2 ! ! A10 A(4,3,9) 115.9479 estimate D2E/DX2 ! ! A11 A(4,3,17) 94.1876 estimate D2E/DX2 ! ! A12 A(9,3,17) 99.4813 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.8254 estimate D2E/DX2 ! ! A14 A(3,4,10) 108.0592 estimate D2E/DX2 ! ! A15 A(3,4,13) 110.164 estimate D2E/DX2 ! ! A16 A(5,4,10) 109.1842 estimate D2E/DX2 ! ! A17 A(5,4,13) 110.9631 estimate D2E/DX2 ! ! A18 A(10,4,13) 105.3231 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.8254 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.1841 estimate D2E/DX2 ! ! A21 A(4,5,14) 110.9626 estimate D2E/DX2 ! ! A22 A(6,5,11) 108.0571 estimate D2E/DX2 ! ! A23 A(6,5,14) 110.1657 estimate D2E/DX2 ! ! A24 A(11,5,14) 105.3242 estimate D2E/DX2 ! ! A25 A(1,6,5) 120.6668 estimate D2E/DX2 ! ! A26 A(1,6,12) 119.0005 estimate D2E/DX2 ! ! A27 A(1,6,16) 97.318 estimate D2E/DX2 ! ! A28 A(5,6,12) 115.9492 estimate D2E/DX2 ! ! A29 A(5,6,16) 94.1929 estimate D2E/DX2 ! ! A30 A(12,6,16) 99.4802 estimate D2E/DX2 ! ! A31 A(4,13,20) 101.6005 estimate D2E/DX2 ! ! A32 A(5,14,19) 101.5843 estimate D2E/DX2 ! ! A33 A(18,15,21) 110.584 estimate D2E/DX2 ! ! A34 A(18,15,22) 109.8916 estimate D2E/DX2 ! ! A35 A(18,15,23) 109.8899 estimate D2E/DX2 ! ! A36 A(21,15,22) 109.5597 estimate D2E/DX2 ! ! A37 A(21,15,23) 109.561 estimate D2E/DX2 ! ! A38 A(22,15,23) 107.2927 estimate D2E/DX2 ! ! A39 A(6,16,17) 107.051 estimate D2E/DX2 ! ! A40 A(6,16,19) 88.5855 estimate D2E/DX2 ! ! A41 A(6,16,23) 102.261 estimate D2E/DX2 ! ! A42 A(17,16,19) 127.2461 estimate D2E/DX2 ! ! A43 A(17,16,23) 108.9515 estimate D2E/DX2 ! ! A44 A(19,16,23) 116.4616 estimate D2E/DX2 ! ! A45 A(3,17,16) 107.0498 estimate D2E/DX2 ! ! A46 A(3,17,20) 88.5789 estimate D2E/DX2 ! ! A47 A(3,17,22) 102.2665 estimate D2E/DX2 ! ! A48 A(16,17,20) 127.2475 estimate D2E/DX2 ! ! A49 A(16,17,22) 108.9519 estimate D2E/DX2 ! ! A50 A(20,17,22) 116.4616 estimate D2E/DX2 ! ! A51 A(14,19,16) 104.0187 estimate D2E/DX2 ! ! A52 A(13,20,17) 104.0128 estimate D2E/DX2 ! ! A53 A(15,22,17) 105.8373 estimate D2E/DX2 ! ! A54 A(15,23,16) 105.8386 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0037 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -165.7585 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 165.7527 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0021 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -33.289 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 171.1579 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 66.0255 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 161.0087 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 5.4556 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -99.6769 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 33.2846 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -171.1552 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -66.0229 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -161.0146 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -5.4544 estimate D2E/DX2 ! ! D16 D(8,2,3,17) 99.6779 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -31.5258 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 89.2869 estimate D2E/DX2 ! ! D19 D(2,3,4,13) -156.1409 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 172.2042 estimate D2E/DX2 ! ! D21 D(9,3,4,10) -66.983 estimate D2E/DX2 ! ! D22 D(9,3,4,13) 47.5891 estimate D2E/DX2 ! ! D23 D(17,3,4,5) 69.5357 estimate D2E/DX2 ! ! D24 D(17,3,4,10) -169.6516 estimate D2E/DX2 ! ! D25 D(17,3,4,13) -55.0794 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 57.1037 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -174.1649 estimate D2E/DX2 ! ! D28 D(2,3,17,22) -57.3728 estimate D2E/DX2 ! ! D29 D(4,3,17,16) -64.5691 estimate D2E/DX2 ! ! D30 D(4,3,17,20) 64.1623 estimate D2E/DX2 ! ! D31 D(4,3,17,22) -179.0456 estimate D2E/DX2 ! ! D32 D(9,3,17,16) 178.2354 estimate D2E/DX2 ! ! D33 D(9,3,17,20) -53.0332 estimate D2E/DX2 ! ! D34 D(9,3,17,22) 63.7589 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0189 estimate D2E/DX2 ! ! D36 D(3,4,5,11) 120.1473 estimate D2E/DX2 ! ! D37 D(3,4,5,14) -124.1979 estimate D2E/DX2 ! ! D38 D(10,4,5,6) -120.1878 estimate D2E/DX2 ! ! D39 D(10,4,5,11) -0.0216 estimate D2E/DX2 ! ! D40 D(10,4,5,14) 115.6331 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 124.1584 estimate D2E/DX2 ! ! D42 D(13,4,5,11) -115.6754 estimate D2E/DX2 ! ! D43 D(13,4,5,14) -0.0207 estimate D2E/DX2 ! ! D44 D(3,4,13,20) 35.5003 estimate D2E/DX2 ! ! D45 D(5,4,13,20) -90.1779 estimate D2E/DX2 ! ! D46 D(10,4,13,20) 151.7978 estimate D2E/DX2 ! ! D47 D(4,5,6,1) 31.5544 estimate D2E/DX2 ! ! D48 D(4,5,6,12) -172.1828 estimate D2E/DX2 ! ! D49 D(4,5,6,16) -69.5125 estimate D2E/DX2 ! ! D50 D(11,5,6,1) -89.2567 estimate D2E/DX2 ! ! D51 D(11,5,6,12) 67.0061 estimate D2E/DX2 ! ! D52 D(11,5,6,16) 169.6764 estimate D2E/DX2 ! ! D53 D(14,5,6,1) 156.1702 estimate D2E/DX2 ! ! D54 D(14,5,6,12) -47.567 estimate D2E/DX2 ! ! D55 D(14,5,6,16) 55.1033 estimate D2E/DX2 ! ! D56 D(4,5,14,19) 90.1553 estimate D2E/DX2 ! ! D57 D(6,5,14,19) -35.5238 estimate D2E/DX2 ! ! D58 D(11,5,14,19) -151.8202 estimate D2E/DX2 ! ! D59 D(1,6,16,17) -57.0875 estimate D2E/DX2 ! ! D60 D(1,6,16,19) 174.18 estimate D2E/DX2 ! ! D61 D(1,6,16,23) 57.3867 estimate D2E/DX2 ! ! D62 D(5,6,16,17) 64.5826 estimate D2E/DX2 ! ! D63 D(5,6,16,19) -64.1499 estimate D2E/DX2 ! ! D64 D(5,6,16,23) 179.0568 estimate D2E/DX2 ! ! D65 D(12,6,16,17) -178.2194 estimate D2E/DX2 ! ! D66 D(12,6,16,19) 53.048 estimate D2E/DX2 ! ! D67 D(12,6,16,23) -63.7453 estimate D2E/DX2 ! ! D68 D(4,13,20,17) 19.5846 estimate D2E/DX2 ! ! D69 D(5,14,19,16) -19.5462 estimate D2E/DX2 ! ! D70 D(18,15,22,17) 102.1788 estimate D2E/DX2 ! ! D71 D(21,15,22,17) -136.1302 estimate D2E/DX2 ! ! D72 D(23,15,22,17) -17.2653 estimate D2E/DX2 ! ! D73 D(18,15,23,16) -102.1817 estimate D2E/DX2 ! ! D74 D(21,15,23,16) 136.1276 estimate D2E/DX2 ! ! D75 D(22,15,23,16) 17.2635 estimate D2E/DX2 ! ! D76 D(6,16,17,3) -0.0092 estimate D2E/DX2 ! ! D77 D(6,16,17,20) -101.5811 estimate D2E/DX2 ! ! D78 D(6,16,17,22) 109.8844 estimate D2E/DX2 ! ! D79 D(19,16,17,3) 101.5719 estimate D2E/DX2 ! ! D80 D(19,16,17,20) 0.0 estimate D2E/DX2 ! ! D81 D(19,16,17,22) -148.5345 estimate D2E/DX2 ! ! D82 D(23,16,17,3) -109.8969 estimate D2E/DX2 ! ! D83 D(23,16,17,20) 148.5313 estimate D2E/DX2 ! ! D84 D(23,16,17,22) -0.0033 estimate D2E/DX2 ! ! D85 D(6,16,19,14) 37.0934 estimate D2E/DX2 ! ! D86 D(17,16,19,14) -73.3748 estimate D2E/DX2 ! ! D87 D(23,16,19,14) 140.0963 estimate D2E/DX2 ! ! D88 D(6,16,23,15) -123.7893 estimate D2E/DX2 ! ! D89 D(17,16,23,15) -10.7172 estimate D2E/DX2 ! ! D90 D(19,16,23,15) 141.6247 estimate D2E/DX2 ! ! D91 D(3,17,20,13) -37.1123 estimate D2E/DX2 ! ! D92 D(16,17,20,13) 73.3495 estimate D2E/DX2 ! ! D93 D(22,17,20,13) -140.118 estimate D2E/DX2 ! ! D94 D(3,17,22,15) 123.7958 estimate D2E/DX2 ! ! D95 D(16,17,22,15) 10.7223 estimate D2E/DX2 ! ! D96 D(20,17,22,15) -141.6231 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 -0.813557 -0.705594 1.466809 2 6 0 -0.813679 0.705840 1.466705 3 6 0 -1.102906 1.366410 0.286853 4 6 0 -2.082692 0.778714 -0.707501 5 6 0 -2.082789 -0.778948 -0.707196 6 6 0 -1.102749 -1.366376 0.287065 7 1 0 -0.370200 -1.245119 2.299927 8 1 0 -0.370446 1.245566 2.299759 9 1 0 -0.964136 2.445361 0.238184 10 1 0 -3.087759 1.139875 -0.449436 11 1 0 -3.087805 -1.139880 -0.448610 12 1 0 -0.963840 -2.445316 0.238551 13 1 0 -1.882579 1.171447 -1.713497 14 1 0 -1.883088 -1.172090 -1.713111 15 6 0 2.587436 -0.000040 0.207580 16 6 0 0.755773 -0.691675 -0.889956 17 6 0 0.755803 0.691726 -0.889921 18 1 0 3.494678 -0.000030 -0.422416 19 1 0 0.450545 -1.346156 -1.694893 20 1 0 0.450609 1.346282 -1.694809 21 1 0 2.855557 -0.000084 1.267770 22 8 0 1.797166 1.144046 -0.083068 23 8 0 1.797162 -1.144071 -0.083187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.401920 1.382771 0.000000 4 C 2.922584 2.518507 1.514631 0.000000 5 C 2.518458 2.922513 2.559466 1.557662 0.000000 6 C 1.382773 2.401914 2.732786 2.559465 1.514630 7 H 1.087078 2.167296 3.377782 4.009134 3.491857 8 H 2.167297 1.087078 2.145435 3.491898 4.009059 9 H 3.385367 2.134909 1.088927 2.218828 3.541369 10 H 3.499964 3.005233 2.129103 1.098724 2.181350 11 H 3.004936 3.499538 3.280582 2.181348 1.098725 12 H 2.134909 3.385365 3.814568 3.541358 2.218844 13 H 3.844533 3.387185 2.155760 1.098323 2.203807 14 H 3.387242 3.844670 3.324533 2.203799 1.098320 15 C 3.694620 3.694759 3.936000 4.822233 4.822293 16 C 2.831489 3.157543 3.012521 3.201908 2.845778 17 C 3.157463 2.831459 2.301042 2.845681 3.202167 18 H 4.756877 4.756992 4.848505 5.638685 5.638790 19 H 3.464770 3.975506 3.701154 3.450696 2.777598 20 H 3.975442 3.464644 2.518094 2.777503 3.451099 21 H 3.741625 3.741817 4.301039 5.375363 5.375349 22 O 3.555160 3.067627 2.932014 3.946731 4.375099 23 O 3.067671 3.555394 3.853549 4.374944 3.946736 6 7 8 9 10 6 C 0.000000 7 H 2.145447 0.000000 8 H 3.377787 2.490685 0.000000 9 H 3.814570 4.268862 2.458062 0.000000 10 H 3.280852 4.542281 3.866915 2.585902 0.000000 11 H 2.129076 3.866640 4.541798 4.223223 2.279755 12 H 1.088926 2.458079 4.268876 4.890677 4.223500 13 H 3.324294 4.922870 4.289320 2.505085 1.746799 14 H 2.155778 4.289363 4.923035 4.211648 2.897117 15 C 3.935817 3.830894 3.831163 4.312144 5.825712 16 C 2.301022 3.427750 3.898147 3.751237 4.280347 17 C 3.012523 3.897997 3.427716 2.702970 3.894590 18 H 4.848361 4.888628 4.888858 5.128094 6.680463 19 H 2.518192 4.079512 4.832007 4.484831 4.500123 20 H 3.701251 4.831874 4.079320 2.635515 3.756808 21 H 4.300782 3.608458 3.608842 4.650839 6.290573 22 O 3.853404 4.010517 3.222842 3.069432 4.898646 23 O 2.931892 3.222872 4.010900 4.540052 5.404905 11 12 13 14 15 11 H 0.000000 12 H 2.586036 0.000000 13 H 2.897368 4.211359 0.000000 14 H 1.746809 2.505016 2.343537 0.000000 15 C 5.825649 4.311832 5.004393 5.004832 0.000000 16 C 3.894710 2.702934 3.333218 2.805703 2.244534 17 C 4.280521 3.751220 2.805257 3.333946 2.244533 18 H 6.680496 5.127834 5.652799 5.653316 1.104528 19 H 3.757086 2.635687 3.432512 2.340187 3.161920 20 H 4.500487 4.484948 2.339804 3.433464 3.161913 21 H 6.290361 4.650403 5.719298 5.719616 1.093568 22 O 5.404894 4.539836 4.024869 4.643899 1.420541 23 O 4.898618 3.069183 4.643278 4.025131 1.420523 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 2.863314 2.863306 0.000000 19 H 1.081403 2.212267 3.563425 0.000000 20 H 2.212280 1.081403 3.563411 2.692438 0.000000 21 H 3.089203 3.089207 1.806988 4.046401 4.046400 22 O 2.259522 1.392854 2.074997 3.257679 2.109935 23 O 1.392849 2.259513 2.074962 2.109932 3.257666 21 22 23 21 H 0.000000 22 O 2.062520 0.000000 23 O 2.062521 2.288117 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 -0.813557 -0.705594 1.466809 2 6 0 -0.813679 0.705840 1.466705 3 6 0 -1.102906 1.366410 0.286853 4 6 0 -2.082692 0.778714 -0.707501 5 6 0 -2.082789 -0.778948 -0.707196 6 6 0 -1.102749 -1.366376 0.287065 7 1 0 -0.370200 -1.245119 2.299927 8 1 0 -0.370446 1.245566 2.299759 9 1 0 -0.964136 2.445361 0.238184 10 1 0 -3.087759 1.139875 -0.449436 11 1 0 -3.087805 -1.139880 -0.448610 12 1 0 -0.963840 -2.445316 0.238551 13 1 0 -1.882579 1.171447 -1.713497 14 1 0 -1.883088 -1.172090 -1.713111 15 6 0 2.587436 -0.000040 0.207580 16 6 0 0.755773 -0.691675 -0.889956 17 6 0 0.755803 0.691726 -0.889921 18 1 0 3.494678 -0.000030 -0.422416 19 1 0 0.450545 -1.346156 -1.694893 20 1 0 0.450609 1.346282 -1.694809 21 1 0 2.855557 -0.000084 1.267770 22 8 0 1.797166 1.144046 -0.083068 23 8 0 1.797162 -1.144071 -0.083187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534096 0.9990740 0.9274480 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537399863812 -1.333379443728 2.771867137934 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 -1.537399863812 -1.333379443728 2.771867137934 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 -1.537399863812 -1.333379443728 2.771867137934 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537399863812 -1.333379443728 2.771867137934 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537630529781 1.333844270905 2.771670606416 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 -1.537630529781 1.333844270905 2.771670606416 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 -1.537630529781 1.333844270905 2.771670606416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537630529781 1.333844270905 2.771670606416 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084190405888 2.582140638042 0.542073449079 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 -2.084190405888 2.582140638042 0.542073449079 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 -2.084190405888 2.582140638042 0.542073449079 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084190405888 2.582140638042 0.542073449079 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935717565016 1.471556065779 -1.336983290061 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 -3.935717565016 1.471556065779 -1.336983290061 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 -3.935717565016 1.471556065779 -1.336983290061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935717565016 1.471556065779 -1.336983290061 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.935900736703 -1.471998521832 -1.336406923590 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 C5 Shell 18 SP 3 bf 62 - 65 -3.935900736703 -1.471998521832 -1.336406923590 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 C5 Shell 19 SP 1 bf 66 - 69 -3.935900736703 -1.471998521832 -1.336406923590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.935900736703 -1.471998521832 -1.336406923590 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.083893487744 -2.582076481728 0.542474071019 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 C6 Shell 22 SP 3 bf 77 - 80 -2.083893487744 -2.582076481728 0.542474071019 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 C6 Shell 23 SP 1 bf 81 - 84 -2.083893487744 -2.582076481728 0.542474071019 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.083893487744 -2.582076481728 0.542474071019 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.699576509081 -2.352933898073 4.346231994311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.699576509081 -2.352933898073 4.346231994311 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.700041592374 2.353778635192 4.345914520321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.700041592374 2.353778635192 4.345914520321 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821953201686 4.621062550583 0.450102367917 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821953201686 4.621062550583 0.450102367917 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.835018970764 2.154051360649 -0.849311115578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.835018970764 2.154051360649 -0.849311115578 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.835105705343 -2.154061239432 -0.847750201792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.835105705343 -2.154061239432 -0.847750201792 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821393429094 -4.620977583795 0.450795897408 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 -1.821393429094 -4.620977583795 0.450795897408 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.557558832604 2.213713896051 -3.238040220839 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 -3.557558832604 2.213713896051 -3.238040220839 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.558520504987 -2.214929216276 -3.237310786552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.558520504987 -2.214929216276 -3.237310786552 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889545426372 -0.000075324107 0.392269189346 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889545426372 -0.000075324107 0.392269189346 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889545426372 -0.000075324107 0.392269189346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889545426372 -0.000075324107 0.392269189346 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428204047132 -1.307076212949 -1.681773271636 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428204047132 -1.307076212949 -1.681773271636 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428204047132 -1.307076212949 -1.681773271636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428204047132 -1.307076212949 -1.681773271636 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428260621907 1.307172809014 -1.681707131222 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 50 SP 3 bf 138 - 141 1.428260621907 1.307172809014 -1.681707131222 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 51 SP 1 bf 142 - 145 1.428260621907 1.307172809014 -1.681707131222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428260621907 1.307172809014 -1.681707131222 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.603984342623 -0.000056350110 -0.798250715467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.603984342623 -0.000056350110 -0.798250715467 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851406774400 -2.543866087942 -3.202883755863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851406774400 -2.543866087942 -3.202883755863 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851527489144 2.544104361837 -3.202725018868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851527489144 2.544104361837 -3.202725018868 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.396220686852 -0.000158449379 2.395737938170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.396220686852 -0.000158449379 2.395737938170 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396151458569 2.161933821520 -0.156975931725 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 O22 Shell 62 SP 3 bf 161 - 164 3.396151458569 2.161933821520 -0.156975931725 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 O22 Shell 63 SP 1 bf 165 - 168 3.396151458569 2.161933821520 -0.156975931725 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396151458569 2.161933821520 -0.156975931725 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396144093195 -2.161980668480 -0.157200809134 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 O23 Shell 66 SP 3 bf 176 - 179 3.396144093195 -2.161980668480 -0.157200809134 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 O23 Shell 67 SP 1 bf 180 - 183 3.396144093195 -2.161980668480 -0.157200809134 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396144093195 -2.161980668480 -0.157200809134 0.8000000000D+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 649.1476169299 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56385 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67987 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85800 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96314 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27821 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36076 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 3 2PX -0.00004 0.00006 -0.00004 -0.00009 0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00088 -0.00040 0.00056 0.00021 -0.00042 7 3PX 0.00008 -0.00006 0.00004 0.00015 -0.00041 8 3PY 0.00026 -0.00012 -0.00012 0.00018 -0.00110 9 3PZ -0.00027 0.00019 -0.00013 -0.00010 -0.00054 10 4XX -0.00006 0.00007 -0.00003 -0.00015 0.00015 11 4YY -0.00003 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 17 2S 0.00008 -0.00001 -0.00003 -0.00021 -0.00032 18 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 19 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 20 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 21 3S -0.00094 0.00023 0.00056 0.00021 0.00042 22 3PX -0.00010 0.00001 0.00004 0.00015 0.00041 23 3PY 0.00028 -0.00007 0.00012 -0.00018 -0.00110 24 3PZ 0.00033 -0.00002 -0.00013 -0.00010 0.00054 25 4XX 0.00009 0.00002 -0.00003 -0.00015 -0.00015 26 4YY 0.00005 0.00002 -0.00001 -0.00013 -0.00013 27 4ZZ 0.00004 0.00001 0.00000 -0.00014 -0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 29 4XZ -0.00001 -0.00001 0.00002 -0.00003 -0.00002 30 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 32 2S -0.00013 -0.00005 0.00008 -0.00040 -0.00093 33 2PX 0.00004 0.00003 0.00004 -0.00006 -0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 36 3S 0.00101 0.00024 -0.00054 0.00142 0.00418 37 3PX -0.00008 -0.00012 -0.00018 0.00077 0.00117 38 3PY -0.00042 -0.00007 0.00038 -0.00027 -0.00133 39 3PZ -0.00023 -0.00022 -0.00029 -0.00005 0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 -0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 45 4YZ 0.00002 0.00002 0.00002 0.00000 0.00001 46 4 C 1S 0.00002 0.00001 -0.00002 -0.00007 -0.00005 47 2S 0.00013 0.00003 -0.00005 -0.00009 -0.00007 48 2PX 0.00001 -0.00001 -0.00004 -0.00013 -0.00014 49 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 50 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 51 3S -0.00094 -0.00019 0.00003 0.00021 -0.00052 52 3PX -0.00047 -0.00005 0.00022 0.00031 0.00031 53 3PY 0.00012 -0.00012 -0.00017 0.00004 0.00019 54 3PZ -0.00016 -0.00007 0.00006 -0.00029 -0.00052 55 4XX 0.00001 0.00000 -0.00002 -0.00005 -0.00006 56 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00004 57 4ZZ 0.00002 0.00001 -0.00002 -0.00003 -0.00003 58 4XY 0.00000 -0.00001 0.00000 0.00003 -0.00001 59 4XZ -0.00002 -0.00001 0.00002 -0.00002 -0.00001 60 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 0.00005 62 2S -0.00008 0.00010 -0.00005 -0.00009 0.00007 63 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 64 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 65 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 66 3S 0.00063 -0.00073 0.00003 0.00021 0.00052 67 3PX 0.00034 -0.00033 0.00022 0.00031 -0.00031 68 3PY 0.00017 0.00002 0.00017 -0.00004 0.00019 69 3PZ 0.00008 -0.00015 0.00006 -0.00029 0.00052 70 4XX -0.00001 0.00000 -0.00002 -0.00005 0.00006 71 4YY -0.00001 0.00002 -0.00003 -0.00005 0.00005 72 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 73 4XY 0.00000 0.00001 0.00000 -0.00003 -0.00001 74 4XZ 0.00001 -0.00003 0.00002 -0.00002 0.00001 75 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 76 6 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 77 2S 0.00007 -0.00012 0.00008 -0.00040 0.00093 78 2PX -0.00001 0.00005 0.00004 -0.00006 0.00005 79 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 80 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 81 3S -0.00064 0.00081 -0.00054 0.00143 -0.00418 82 3PX -0.00001 -0.00015 -0.00018 0.00077 -0.00116 83 3PY -0.00028 0.00032 -0.00038 0.00028 -0.00133 84 3PZ 0.00005 -0.00032 -0.00029 -0.00005 -0.00027 85 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 86 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 87 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 88 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 89 4XZ -0.00001 0.00001 -0.00002 -0.00008 0.00009 90 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 91 7 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 92 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 93 8 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 94 2S -0.00006 0.00000 -0.00005 -0.00014 -0.00013 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 96 2S 0.00007 0.00001 -0.00012 -0.00011 -0.00006 97 10 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 98 2S -0.00010 0.00001 0.00011 0.00031 0.00036 99 11 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 100 2S 0.00009 -0.00005 0.00011 0.00031 -0.00036 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 102 2S -0.00004 0.00005 -0.00012 -0.00010 0.00006 103 13 H 1S 0.00007 0.00001 -0.00002 -0.00003 -0.00004 104 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 105 14 H 1S -0.00005 0.00005 -0.00002 -0.00003 0.00004 106 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00012 0.00034 0.04865 -0.00053 0.00000 109 2PX -0.00009 -0.00025 -0.00093 -0.00014 0.00000 110 2PY 0.00041 -0.00014 0.00000 0.00000 -0.00006 111 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00091 -0.00262 -0.01346 0.00269 0.00000 113 3PX 0.00027 0.00077 0.00021 -0.00125 0.00000 114 3PY -0.00112 0.00039 0.00000 0.00000 -0.00003 115 3PZ 0.00004 0.00010 0.00041 -0.00115 0.00000 116 4XX 0.00005 0.00014 -0.00874 0.00017 0.00000 117 4YY 0.00012 0.00036 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00018 0.00006 0.00000 0.00000 -0.00004 120 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 121 4YZ -0.00006 0.00002 0.00000 0.00000 -0.00006 122 16 C 1S -0.00001 0.00000 -0.00012 0.70245 -0.70195 123 2S -0.00007 0.00029 -0.00037 0.03462 -0.03560 124 2PX -0.00016 0.00020 0.00006 0.00042 -0.00032 125 2PY 0.00004 -0.00015 -0.00013 -0.00028 -0.00007 126 2PZ -0.00012 0.00019 0.00003 0.00052 -0.00061 127 3S 0.00111 -0.00177 0.00100 -0.00728 0.01890 128 3PX 0.00089 -0.00070 0.00084 0.00005 -0.00001 129 3PY -0.00028 0.00062 0.00051 0.00055 0.00447 130 3PZ 0.00080 -0.00066 0.00071 -0.00060 0.00249 131 4XX -0.00006 0.00008 0.00012 -0.00638 0.00611 132 4YY -0.00014 0.00004 -0.00003 -0.00643 0.00589 133 4ZZ -0.00006 0.00002 -0.00006 -0.00635 0.00607 134 4XY 0.00001 -0.00007 0.00004 -0.00009 -0.00004 135 4XZ -0.00004 0.00006 0.00017 0.00020 -0.00020 136 4YZ 0.00000 -0.00008 -0.00001 0.00008 -0.00001 137 17 C 1S 0.00001 0.00000 -0.00012 0.70161 0.70279 138 2S 0.00023 0.00018 -0.00037 0.03458 0.03564 139 2PX 0.00025 0.00006 0.00006 0.00042 0.00032 140 2PY 0.00012 0.00009 0.00013 0.00028 -0.00007 141 2PZ 0.00021 0.00007 0.00003 0.00052 0.00061 142 3S -0.00197 -0.00071 0.00100 -0.00726 -0.01891 143 3PX -0.00113 0.00000 0.00084 0.00005 0.00002 144 3PY -0.00060 -0.00031 -0.00051 -0.00056 0.00447 145 3PZ -0.00104 -0.00003 0.00071 -0.00060 -0.00249 146 4XX 0.00010 0.00002 0.00012 -0.00638 -0.00611 147 4YY 0.00013 -0.00006 -0.00003 -0.00642 -0.00590 148 4ZZ 0.00006 -0.00002 -0.00006 -0.00634 -0.00608 149 4XY 0.00005 0.00005 -0.00004 0.00009 -0.00004 150 4XZ 0.00007 0.00002 0.00017 0.00020 0.00020 151 4YZ 0.00005 0.00006 0.00001 -0.00008 -0.00001 152 18 H 1S 0.00004 0.00012 -0.00010 -0.00021 0.00000 153 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 154 19 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 155 2S 0.00009 0.00005 0.00031 0.00163 -0.00089 156 20 H 1S 0.00005 0.00010 0.00006 -0.00027 -0.00008 157 2S -0.00004 0.00009 0.00031 0.00163 0.00089 158 21 H 1S 0.00006 0.00016 -0.00017 -0.00001 0.00000 159 2S 0.00004 0.00013 0.00248 0.00023 0.00000 160 22 O 1S 0.89292 0.43377 -0.00006 -0.00003 -0.00013 161 2S 0.02313 0.01132 0.00005 0.00011 -0.00031 162 2PX -0.00012 -0.00004 -0.00010 0.00010 0.00007 163 2PY -0.00080 -0.00036 0.00000 -0.00004 0.00003 164 2PZ -0.00028 -0.00014 -0.00005 0.00003 0.00003 165 3S 0.01195 0.00551 0.00094 -0.00008 0.00324 166 3PX -0.00030 -0.00008 0.00058 -0.00043 -0.00052 167 3PY -0.00031 -0.00025 0.00045 0.00072 -0.00023 168 3PZ -0.00022 -0.00001 0.00039 0.00015 -0.00001 169 4XX -0.00740 -0.00359 -0.00014 -0.00015 -0.00034 170 4YY -0.00744 -0.00365 -0.00049 -0.00001 -0.00036 171 4ZZ -0.00740 -0.00354 0.00005 -0.00005 -0.00033 172 4XY 0.00003 0.00001 0.00025 -0.00004 -0.00016 173 4XZ -0.00002 -0.00002 -0.00017 -0.00030 -0.00037 174 4YZ -0.00001 -0.00001 0.00004 -0.00014 -0.00014 175 23 O 1S -0.43375 0.89293 -0.00006 -0.00003 0.00013 176 2S -0.01118 0.02320 0.00005 0.00011 0.00031 177 2PX 0.00007 -0.00011 -0.00010 0.00010 -0.00007 178 2PY -0.00040 0.00078 0.00000 0.00004 0.00003 179 2PZ 0.00014 -0.00028 -0.00005 0.00003 -0.00003 180 3S -0.00598 0.01172 0.00094 -0.00008 -0.00324 181 3PX 0.00019 -0.00025 0.00058 -0.00043 0.00052 182 3PY -0.00009 0.00038 -0.00045 -0.00072 -0.00023 183 3PZ 0.00016 -0.00014 0.00039 0.00015 0.00001 184 4XX 0.00360 -0.00739 -0.00014 -0.00015 0.00034 185 4YY 0.00359 -0.00747 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0.00010 15 4YZ 0.00004 -0.00001 0.00008 -0.00017 -0.00001 16 2 C 1S 0.00172 -0.00235 0.01417 0.01211 0.70411 17 2S -0.00016 0.00012 0.00042 0.00030 0.03502 18 2PX 0.00008 -0.00004 0.00012 0.00007 0.00014 19 2PY 0.00005 0.00007 -0.00013 -0.00008 0.00011 20 2PZ 0.00013 -0.00012 -0.00002 0.00014 -0.00024 21 3S 0.00109 -0.00155 0.00962 0.00220 -0.00789 22 3PX -0.00017 0.00023 -0.00203 -0.00023 -0.00012 23 3PY 0.00018 -0.00036 -0.00021 0.00051 -0.00067 24 3PZ -0.00066 0.00121 -0.00517 -0.00090 0.00109 25 4XX -0.00012 0.00009 -0.00016 -0.00019 -0.00672 26 4YY -0.00005 0.00011 -0.00026 -0.00017 -0.00677 27 4ZZ -0.00008 0.00007 -0.00021 -0.00021 -0.00661 28 4XY 0.00003 -0.00005 0.00005 0.00002 0.00002 29 4XZ 0.00004 -0.00002 -0.00002 -0.00003 0.00010 30 4YZ -0.00004 -0.00002 0.00011 0.00015 0.00001 31 3 C 1S 0.10652 -0.13855 0.75039 0.62647 -0.01376 32 2S 0.00519 -0.00698 0.03901 0.03129 -0.00088 33 2PX 0.00010 0.00003 0.00015 0.00002 0.00002 34 2PY 0.00007 0.00006 -0.00053 -0.00008 0.00007 35 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-0.025383 20 H 0.001156 -0.000242 -0.025387 -0.002069 0.000178 0.001566 21 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.002496 0.001625 -0.020444 0.000367 0.000172 -0.000064 23 O 0.001624 0.002493 -0.000063 0.000172 0.000367 -0.020448 7 8 9 10 11 12 1 C 0.366955 -0.050071 0.007059 0.001826 -0.005809 -0.038391 2 C -0.050070 0.366954 -0.038390 -0.005803 0.001828 0.007059 3 C 0.005862 -0.049076 0.361727 -0.034286 0.002204 0.000197 4 C -0.000116 0.005622 -0.053192 0.368639 -0.035156 0.005215 5 C 0.005622 -0.000116 0.005215 -0.035153 0.368642 -0.053190 6 C -0.049077 0.005863 0.000197 0.002207 -0.034293 0.361729 7 H 0.612036 -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 8 H -0.007056 0.612037 -0.007911 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007911 0.610159 -0.000543 -0.000109 -0.000003 10 H -0.000002 -0.000064 -0.000543 0.601476 -0.010679 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010679 0.601475 -0.000541 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.000541 0.610154 13 H 0.000016 -0.000185 -0.001210 -0.043452 0.004712 -0.000165 14 H -0.000185 0.000016 -0.000165 0.004710 -0.043448 -0.001213 15 C 0.000109 0.000109 -0.000074 0.000000 0.000000 -0.000074 16 C 0.000047 0.000247 0.000944 0.000388 0.002106 -0.008926 17 C 0.000247 0.000046 -0.008925 0.002106 0.000388 0.000944 18 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000007 20 H 0.000012 -0.000105 0.000007 -0.000275 0.000014 -0.000045 21 H 0.000088 0.000088 0.000003 0.000000 0.000000 0.000003 22 O -0.000013 0.000455 0.000694 -0.000024 -0.000001 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000001 -0.000024 0.000695 13 14 15 16 17 18 1 C 0.000899 0.003490 0.002094 -0.014277 -0.027141 0.000173 2 C 0.003489 0.000899 0.002093 -0.027136 -0.014278 0.000173 3 C -0.037714 0.001630 0.001062 -0.005100 0.108683 -0.000104 4 C 0.356906 -0.028745 0.000003 -0.008677 -0.016329 0.000003 5 C -0.028743 0.356915 0.000003 -0.016333 -0.008677 0.000003 6 C 0.001627 -0.037703 0.001062 0.108683 -0.005097 -0.000104 7 H 0.000016 -0.000185 0.000109 0.000047 0.000247 0.000002 8 H -0.000185 0.000016 0.000109 0.000247 0.000046 0.000002 9 H -0.001210 -0.000165 -0.000074 0.000944 -0.008925 0.000000 10 H -0.043452 0.004710 0.000000 0.000388 0.002106 0.000000 11 H 0.004712 -0.043448 0.000000 0.002106 0.000388 0.000000 12 H -0.000165 -0.001213 -0.000074 -0.008926 0.000944 0.000000 13 H 0.625261 -0.011487 -0.000011 0.000464 -0.005291 0.000001 14 H -0.011487 0.625235 -0.000011 -0.005286 0.000464 0.000001 15 C -0.000011 -0.000011 4.653407 -0.062516 -0.062513 0.344924 16 C 0.000464 -0.005286 -0.062516 4.925813 0.511385 0.005054 17 C -0.005291 0.000464 -0.062513 0.511385 4.925823 0.005052 18 H 0.000001 0.000001 0.344924 0.005054 0.005052 0.685940 19 H -0.000511 0.007908 0.005511 0.363413 -0.045550 0.000721 20 H 0.007916 -0.000510 0.005511 -0.045551 0.363411 0.000721 21 H -0.000001 -0.000001 0.370047 0.005085 0.005086 -0.067647 22 O 0.000142 -0.000004 0.265664 -0.040895 0.232649 -0.050464 23 O -0.000004 0.000142 0.265670 0.232654 -0.040897 -0.050470 19 20 21 22 23 1 C -0.000241 0.001156 -0.000027 0.002496 0.001624 2 C 0.001155 -0.000242 -0.000027 0.001625 0.002493 3 C 0.001566 -0.025387 0.000223 -0.020444 -0.000063 4 C 0.000177 -0.002069 -0.000003 0.000367 0.000172 5 C -0.002063 0.000178 -0.000003 0.000172 0.000367 6 C -0.025383 0.001566 0.000223 -0.000064 -0.020448 7 H -0.000105 0.000012 0.000088 -0.000013 0.000455 8 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 9 H -0.000045 0.000007 0.000003 0.000694 -0.000014 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 12 H 0.000007 -0.000045 0.000003 -0.000014 0.000695 13 H -0.000511 0.007916 -0.000001 0.000142 -0.000004 14 H 0.007908 -0.000510 -0.000001 -0.000004 0.000142 15 C 0.005511 0.005511 0.370047 0.265664 0.265670 16 C 0.363413 -0.045551 0.005085 -0.040895 0.232654 17 C -0.045550 0.363411 0.005086 0.232649 -0.040897 18 H 0.000721 0.000721 -0.067647 -0.050464 -0.050470 19 H 0.566951 -0.000242 -0.000316 0.002095 -0.034867 20 H -0.000242 0.566949 -0.000316 -0.034865 0.002095 21 H -0.000316 -0.000316 0.603081 -0.034084 -0.034084 22 O 0.002095 -0.034865 -0.034084 8.198866 -0.046012 23 O -0.034867 0.002095 -0.034084 -0.046012 8.198867 Mulliken charges: 1 1 C -0.101604 2 C -0.101588 3 C -0.147907 4 C -0.278294 5 C -0.278294 6 C -0.147908 7 H 0.123296 8 H 0.123297 9 H 0.124722 10 H 0.149023 11 H 0.149029 12 H 0.124725 13 H 0.127341 14 H 0.127348 15 C 0.207927 16 C 0.078413 17 C 0.078414 18 H 0.126022 19 H 0.160067 20 H 0.160071 21 H 0.152579 22 O -0.478342 23 O -0.478336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021692 2 C 0.021709 3 C -0.023185 4 C -0.001930 5 C -0.001917 6 C -0.023183 15 C 0.486527 16 C 0.238480 17 C 0.238485 22 O -0.478342 23 O -0.478336 Electronic spatial extent (au): = 1485.1477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.0000 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3032 ZZ= -62.1438 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7696 YYY= 0.0009 ZZZ= -0.9045 XYY= -4.0792 XXY= -0.0005 XXZ= 0.4501 XZZ= 11.0207 YZZ= -0.0001 YYZ= -2.8063 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8716 YYYY= -453.5210 ZZZZ= -374.8233 XXXY= -0.0022 XXXZ= 18.8557 YYYX= -0.0011 YYYZ= 0.0001 ZZZX= 10.3958 ZZZY= 0.0036 XXYY= -281.2173 XXZZ= -255.2236 YYZZ= -134.5013 XXYZ= -0.0026 YYXZ= 1.1868 ZZXY= 0.0002 N-N= 6.491476169299D+02 E-N=-2.463402973515D+03 KE= 4.958692791016D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168152 29.026224 2 O -19.168147 29.026395 3 O -10.286023 15.888300 4 O -10.237378 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887771 8 O -10.184997 15.891248 9 O -10.184982 15.885167 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290473 13 O -1.006409 2.783779 14 O -0.830583 1.393775 15 O -0.761100 1.732919 16 O -0.735992 1.473513 17 O -0.729958 1.511906 18 O -0.641464 1.871428 19 O -0.607851 1.696790 20 O -0.606734 1.505108 21 O -0.585295 1.405903 22 O -0.528810 1.344185 23 O -0.500668 1.235626 24 O -0.494693 0.988544 25 O -0.470843 1.372457 26 O -0.453095 1.129764 27 O -0.451442 1.558030 28 O -0.439881 1.455835 29 O -0.408473 1.373784 30 O -0.397517 1.222880 31 O -0.388483 1.335262 32 O -0.379533 1.737949 33 O -0.362681 1.577231 34 O -0.351211 2.030555 35 O -0.345828 1.372184 36 O -0.328507 2.080184 37 O -0.322521 1.474487 38 O -0.317248 1.376126 39 O -0.274650 1.485682 40 O -0.196482 1.364460 41 O -0.190513 1.731282 42 V -0.004619 1.485936 43 V 0.015433 1.609504 44 V 0.081001 0.915247 45 V 0.109309 1.687734 46 V 0.112677 1.183734 47 V 0.119648 0.934079 48 V 0.130578 1.027789 49 V 0.133835 1.168553 50 V 0.145660 1.769762 51 V 0.154508 1.476229 52 V 0.169647 1.340452 53 V 0.171652 1.165854 54 V 0.175191 1.480883 55 V 0.180016 1.674113 56 V 0.197236 1.280000 57 V 0.202998 1.210209 58 V 0.212502 2.247327 59 V 0.242898 1.377325 60 V 0.243186 1.426389 61 V 0.247894 1.298381 62 V 0.305769 1.659864 63 V 0.317430 1.461579 64 V 0.328675 1.784354 65 V 0.375844 2.420557 66 V 0.435525 1.974858 67 V 0.470781 1.836055 68 V 0.482678 1.849513 69 V 0.487317 1.723813 70 V 0.505735 1.943510 71 V 0.530408 2.089455 72 V 0.534095 2.108451 73 V 0.546821 2.682764 74 V 0.570173 2.010622 75 V 0.573648 2.105145 76 V 0.582498 1.892916 77 V 0.582921 2.333148 78 V 0.605968 2.037501 79 V 0.626448 1.941503 80 V 0.646685 2.544757 81 V 0.651717 2.585752 82 V 0.680284 2.396484 83 V 0.691774 2.207496 84 V 0.725478 2.419976 85 V 0.738150 2.502929 86 V 0.747114 2.102221 87 V 0.763059 2.595394 88 V 0.804860 2.689967 89 V 0.813033 2.493400 90 V 0.824738 2.636197 91 V 0.835677 2.550318 92 V 0.847813 2.543790 93 V 0.849115 2.717485 94 V 0.859109 2.467552 95 V 0.866605 2.758923 96 V 0.882294 2.477118 97 V 0.888054 2.763389 98 V 0.891083 2.716571 99 V 0.897249 2.421038 100 V 0.904017 2.640438 101 V 0.919501 2.645873 102 V 0.950549 2.581709 103 V 0.962275 2.723168 104 V 0.973369 2.502725 105 V 0.985606 2.701707 106 V 1.011359 2.626901 107 V 1.053437 2.444094 108 V 1.076108 2.863439 109 V 1.120445 2.670273 110 V 1.129667 2.448833 111 V 1.140320 2.491337 112 V 1.148101 2.912339 113 V 1.199617 2.731645 114 V 1.202986 2.410018 115 V 1.251520 2.443015 116 V 1.289971 2.614487 117 V 1.314335 3.088380 118 V 1.329325 2.513766 119 V 1.399921 2.550919 120 V 1.415034 2.593795 121 V 1.441401 2.613802 122 V 1.462981 2.614752 123 V 1.486730 2.665659 124 V 1.533142 2.751285 125 V 1.563852 2.815585 126 V 1.584152 2.784673 127 V 1.629004 2.826467 128 V 1.644021 2.794666 129 V 1.679867 2.875113 130 V 1.732419 2.883852 131 V 1.746852 2.873362 132 V 1.759803 3.108720 133 V 1.792155 3.008169 134 V 1.857996 3.081153 135 V 1.870900 3.167624 136 V 1.893804 3.375220 137 V 1.898640 3.266060 138 V 1.944175 3.272849 139 V 1.961282 3.454079 140 V 1.963136 3.439875 141 V 1.988859 3.731330 142 V 2.013159 3.677592 143 V 2.015458 3.676205 144 V 2.023247 3.500493 145 V 2.059244 3.569062 146 V 2.077816 3.498412 147 V 2.098822 3.469764 148 V 2.113565 3.535434 149 V 2.181245 3.674390 150 V 2.183738 3.631581 151 V 2.237840 3.551393 152 V 2.261896 3.625874 153 V 2.278210 3.580886 154 V 2.279623 3.533972 155 V 2.316283 3.724487 156 V 2.318615 3.591506 157 V 2.372397 3.754117 158 V 2.414593 3.847200 159 V 2.448601 3.809363 160 V 2.459889 3.794942 161 V 2.464067 3.874428 162 V 2.482335 3.840177 163 V 2.510891 4.035293 164 V 2.550418 3.953389 165 V 2.590778 4.382868 166 V 2.633656 4.414805 167 V 2.648745 4.252935 168 V 2.674129 4.230543 169 V 2.691907 4.389544 170 V 2.701507 4.314837 171 V 2.754751 4.306795 172 V 2.767592 4.287622 173 V 2.803457 4.638521 174 V 2.888681 4.501872 175 V 2.896738 4.660067 176 V 2.943395 4.756897 177 V 3.132756 4.935410 178 V 3.137586 4.878561 179 V 4.011890 10.923897 180 V 4.124320 10.774095 181 V 4.127735 10.127374 182 V 4.223125 10.317920 183 V 4.288357 10.231824 184 V 4.360763 10.435637 185 V 4.379913 10.329750 186 V 4.448625 10.394570 187 V 4.509005 10.502710 188 V 4.603261 10.567487 189 V 4.870961 11.529691 Total kinetic energy from orbitals= 4.958692791016D+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 0.000000292 -0.000000245 -0.000000549 2 6 -0.000000723 0.000000180 0.000000645 3 6 -0.000000708 -0.000000782 -0.000002175 4 6 -0.000000802 0.000000236 -0.000000662 5 6 0.000000683 0.000000513 -0.000001557 6 6 -0.000001204 0.000000501 -0.000000268 7 1 -0.000001430 0.000000040 -0.000000012 8 1 -0.000001667 -0.000000254 0.000000048 9 1 0.000000117 0.000000472 -0.000000030 10 1 0.000000409 -0.000000346 -0.000001102 11 1 0.000000236 0.000000078 -0.000001932 12 1 0.000000125 0.000000000 -0.000001009 13 1 0.000000525 -0.000000008 -0.000001011 14 1 0.000001441 0.000000219 -0.000000627 15 6 -0.000004723 0.000004053 0.000002287 16 6 -0.000003900 0.000004587 -0.000001756 17 6 -0.000001374 0.000002147 -0.000001430 18 1 -0.000001850 0.000002717 0.000002570 19 1 0.000000694 -0.000001068 0.000000719 20 1 0.000001387 -0.000000139 -0.000000222 21 1 0.000001689 -0.000000511 0.000002401 22 8 0.000005015 -0.000011319 0.000000199 23 8 0.000005769 -0.000001069 0.000005473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011319 RMS 0.000002311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007246 RMS 0.000001048 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00669 0.01393 0.01608 0.01981 0.02166 Eigenvalues --- 0.02267 0.02300 0.02670 0.02794 0.03237 Eigenvalues --- 0.03286 0.03611 0.03848 0.03909 0.04478 Eigenvalues --- 0.04561 0.04855 0.05135 0.05307 0.05311 Eigenvalues --- 0.06060 0.06553 0.06659 0.07123 0.07127 Eigenvalues --- 0.07397 0.07700 0.08798 0.09607 0.10021 Eigenvalues --- 0.10228 0.11007 0.11087 0.11737 0.12056 Eigenvalues --- 0.14233 0.15376 0.15603 0.17222 0.18419 Eigenvalues --- 0.23383 0.25024 0.27622 0.31763 0.31871 Eigenvalues --- 0.33186 0.33530 0.33824 0.33824 0.34360 Eigenvalues --- 0.34404 0.34632 0.34937 0.34937 0.35153 Eigenvalues --- 0.35153 0.37394 0.40029 0.42852 0.43611 Eigenvalues --- 0.44286 0.46584 0.47611 RFO step: Lambda= 0.00000000D+00 EMin= 6.68871546D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34834 0.00000 0.00000 0.00001 0.00001 4.34835 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34830 0.00000 0.00000 -0.00001 -0.00001 4.34829 R17 4.42159 0.00000 0.00000 0.00003 0.00003 4.42162 R18 4.42231 0.00000 0.00000 -0.00002 -0.00002 4.42230 R19 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R20 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R21 2.68443 -0.00001 0.00000 -0.00002 -0.00002 2.68441 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63210 0.00001 0.00000 0.00002 0.00002 2.63212 R26 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63211 0.00000 0.00000 0.00000 0.00000 2.63211 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A4 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A7 2.10610 0.00000 0.00000 0.00000 0.00000 2.10610 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69848 0.00000 0.00000 0.00000 0.00000 1.69848 A10 2.02367 0.00000 0.00000 0.00000 0.00000 2.02367 A11 1.64388 0.00000 0.00000 0.00000 0.00000 1.64389 A12 1.73628 0.00000 0.00000 0.00000 0.00000 1.73628 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.88599 0.00000 0.00000 0.00000 0.00000 1.88599 A15 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A16 1.90562 0.00000 0.00000 0.00000 0.00000 1.90563 A17 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A18 1.83824 0.00000 0.00000 0.00001 0.00001 1.83824 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A22 1.88595 0.00000 0.00000 0.00000 0.00000 1.88595 A23 1.92275 0.00000 0.00000 0.00000 0.00000 1.92275 A24 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.10603 0.00000 0.00000 0.00000 0.00000 2.10604 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69852 0.00000 0.00000 0.00000 0.00000 1.69852 A28 2.02370 0.00000 0.00000 0.00000 0.00000 2.02369 A29 1.64398 0.00000 0.00000 0.00000 0.00000 1.64398 A30 1.73626 0.00000 0.00000 -0.00001 -0.00001 1.73625 A31 1.77326 0.00000 0.00000 0.00000 0.00000 1.77326 A32 1.77298 0.00000 0.00000 0.00000 0.00000 1.77298 A33 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 A34 1.91797 0.00000 0.00000 -0.00003 -0.00003 1.91794 A35 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A36 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A37 1.91220 0.00000 0.00000 0.00001 0.00001 1.91221 A38 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A39 1.86839 0.00000 0.00000 0.00000 0.00000 1.86839 A40 1.54611 0.00000 0.00000 -0.00001 -0.00001 1.54610 A41 1.78479 0.00000 0.00000 0.00001 0.00001 1.78480 A42 2.22086 0.00000 0.00000 0.00000 0.00000 2.22087 A43 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.86837 0.00000 0.00000 0.00000 0.00000 1.86837 A46 1.54599 0.00000 0.00000 0.00001 0.00001 1.54600 A47 1.78489 0.00000 0.00000 0.00000 0.00000 1.78489 A48 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A49 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90155 A50 2.03264 0.00000 0.00000 0.00001 0.00001 2.03265 A51 1.81547 0.00000 0.00000 0.00000 0.00000 1.81546 A52 1.81537 0.00000 0.00000 0.00000 0.00000 1.81537 A53 1.84721 0.00000 0.00000 0.00002 0.00002 1.84723 A54 1.84723 0.00000 0.00000 0.00000 0.00000 1.84723 D1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D2 -2.89303 0.00000 0.00000 0.00000 0.00000 -2.89303 D3 2.89293 0.00000 0.00000 0.00000 0.00000 2.89293 D4 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D5 -0.58100 0.00000 0.00000 0.00001 0.00001 -0.58099 D6 2.98727 0.00000 0.00000 0.00000 0.00000 2.98727 D7 1.15236 0.00000 0.00000 0.00001 0.00001 1.15237 D8 2.81013 0.00000 0.00000 0.00000 0.00000 2.81014 D9 0.09522 0.00000 0.00000 -0.00001 -0.00001 0.09521 D10 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73969 D11 0.58093 0.00000 0.00000 0.00001 0.00001 0.58093 D12 -2.98722 0.00000 0.00000 0.00000 0.00000 -2.98722 D13 -1.15232 0.00000 0.00000 0.00000 0.00000 -1.15231 D14 -2.81023 0.00000 0.00000 0.00001 0.00001 -2.81022 D15 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09519 D16 1.73971 0.00000 0.00000 0.00001 0.00001 1.73972 D17 -0.55023 0.00000 0.00000 -0.00002 -0.00002 -0.55025 D18 1.55835 0.00000 0.00000 -0.00002 -0.00002 1.55833 D19 -2.72517 0.00000 0.00000 -0.00002 -0.00002 -2.72519 D20 3.00553 0.00000 0.00000 -0.00001 -0.00001 3.00552 D21 -1.16907 0.00000 0.00000 -0.00001 -0.00001 -1.16909 D22 0.83059 0.00000 0.00000 -0.00001 -0.00001 0.83058 D23 1.21363 0.00000 0.00000 -0.00002 -0.00002 1.21361 D24 -2.96098 0.00000 0.00000 -0.00002 -0.00002 -2.96100 D25 -0.96132 0.00000 0.00000 -0.00001 -0.00001 -0.96133 D26 0.99665 0.00000 0.00000 -0.00002 -0.00002 0.99663 D27 -3.03975 0.00000 0.00000 -0.00001 -0.00001 -3.03976 D28 -1.00134 0.00000 0.00000 0.00000 0.00000 -1.00135 D29 -1.12694 0.00000 0.00000 -0.00002 -0.00002 -1.12696 D30 1.11984 0.00000 0.00000 -0.00001 -0.00001 1.11983 D31 -3.12494 0.00000 0.00000 0.00000 0.00000 -3.12494 D32 3.11079 0.00000 0.00000 -0.00002 -0.00002 3.11077 D33 -0.92560 0.00000 0.00000 -0.00001 -0.00001 -0.92562 D34 1.11280 0.00000 0.00000 0.00000 0.00000 1.11280 D35 -0.00033 0.00000 0.00000 0.00003 0.00003 -0.00030 D36 2.09697 0.00000 0.00000 0.00003 0.00003 2.09699 D37 -2.16766 0.00000 0.00000 0.00002 0.00002 -2.16764 D38 -2.09767 0.00000 0.00000 0.00003 0.00003 -2.09765 D39 -0.00038 0.00000 0.00000 0.00003 0.00003 -0.00035 D40 2.01818 0.00000 0.00000 0.00002 0.00002 2.01820 D41 2.16697 0.00000 0.00000 0.00002 0.00002 2.16699 D42 -2.01892 0.00000 0.00000 0.00002 0.00002 -2.01890 D43 -0.00036 0.00000 0.00000 0.00002 0.00002 -0.00034 D44 0.61960 0.00000 0.00000 0.00002 0.00002 0.61962 D45 -1.57390 0.00000 0.00000 0.00002 0.00002 -1.57388 D46 2.64937 0.00000 0.00000 0.00002 0.00002 2.64939 D47 0.55073 0.00000 0.00000 -0.00002 -0.00002 0.55071 D48 -3.00516 0.00000 0.00000 -0.00001 -0.00001 -3.00517 D49 -1.21322 0.00000 0.00000 -0.00002 -0.00002 -1.21324 D50 -1.55782 0.00000 0.00000 -0.00002 -0.00002 -1.55784 D51 1.16948 0.00000 0.00000 -0.00001 -0.00001 1.16947 D52 2.96141 0.00000 0.00000 -0.00002 -0.00002 2.96140 D53 2.72568 0.00000 0.00000 -0.00002 -0.00002 2.72567 D54 -0.83020 0.00000 0.00000 -0.00001 -0.00001 -0.83021 D55 0.96173 0.00000 0.00000 -0.00001 -0.00001 0.96172 D56 1.57351 0.00000 0.00000 0.00003 0.00003 1.57353 D57 -0.62001 0.00000 0.00000 0.00002 0.00002 -0.61998 D58 -2.64976 0.00000 0.00000 0.00002 0.00002 -2.64974 D59 -0.99636 0.00000 0.00000 -0.00002 -0.00002 -0.99639 D60 3.04001 0.00000 0.00000 -0.00002 -0.00002 3.03999 D61 1.00159 0.00000 0.00000 -0.00002 -0.00002 1.00157 D62 1.12718 0.00000 0.00000 -0.00002 -0.00002 1.12716 D63 -1.11963 0.00000 0.00000 -0.00002 -0.00002 -1.11964 D64 3.12513 0.00000 0.00000 -0.00001 -0.00001 3.12512 D65 -3.11052 0.00000 0.00000 -0.00002 -0.00002 -3.11054 D66 0.92586 0.00000 0.00000 -0.00002 -0.00002 0.92584 D67 -1.11256 0.00000 0.00000 -0.00001 -0.00001 -1.11258 D68 0.34182 0.00000 0.00000 -0.00003 -0.00003 0.34179 D69 -0.34115 0.00000 0.00000 -0.00004 -0.00004 -0.34118 D70 1.78336 0.00000 0.00000 -0.00002 -0.00002 1.78334 D71 -2.37592 0.00000 0.00000 -0.00003 -0.00003 -2.37595 D72 -0.30134 0.00000 0.00000 -0.00001 -0.00001 -0.30134 D73 -1.78341 0.00000 0.00000 0.00004 0.00004 -1.78337 D74 2.37587 0.00000 0.00000 0.00003 0.00003 2.37591 D75 0.30130 0.00000 0.00000 0.00000 0.00000 0.30131 D76 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D77 -1.77292 0.00000 0.00000 0.00001 0.00001 -1.77292 D78 1.91784 0.00000 0.00000 0.00001 0.00001 1.91786 D79 1.77276 0.00000 0.00000 0.00001 0.00001 1.77277 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -2.59242 0.00000 0.00000 0.00000 0.00000 -2.59242 D82 -1.91806 0.00000 0.00000 0.00001 0.00001 -1.91805 D83 2.59236 0.00000 0.00000 0.00000 0.00000 2.59236 D84 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D85 0.64740 0.00000 0.00000 0.00002 0.00002 0.64742 D86 -1.28063 0.00000 0.00000 0.00003 0.00003 -1.28061 D87 2.44514 0.00000 0.00000 0.00002 0.00002 2.44517 D88 -2.16053 0.00000 0.00000 -0.00001 -0.00001 -2.16054 D89 -0.18705 0.00000 0.00000 0.00000 0.00000 -0.18705 D90 2.47182 0.00000 0.00000 0.00000 0.00000 2.47182 D91 -0.64773 0.00000 0.00000 0.00002 0.00002 -0.64772 D92 1.28019 0.00000 0.00000 0.00002 0.00002 1.28021 D93 -2.44552 0.00000 0.00000 0.00001 0.00001 -2.44551 D94 2.16064 0.00000 0.00000 0.00000 0.00000 2.16064 D95 0.18714 0.00000 0.00000 0.00000 0.00000 0.18714 D96 -2.47179 0.00000 0.00000 0.00001 0.00001 -2.47178 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.181873D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.301 -DE/DX = 0.0 ! ! R17 R(13,20) 2.3398 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3402 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5409 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7621 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1313 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7622 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1303 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6708 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0006 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3156 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9479 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.1876 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.4813 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8254 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0592 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.164 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1842 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.9631 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.3231 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8254 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1841 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.9626 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0571 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.1657 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3242 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6668 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0005 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.318 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9492 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1929 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4802 -DE/DX = 0.0 ! ! A31 A(4,13,20) 101.6005 -DE/DX = 0.0 ! ! A32 A(5,14,19) 101.5843 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.584 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8916 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8899 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.5597 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.561 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2927 -DE/DX = 0.0 ! ! A39 A(6,16,17) 107.051 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.5855 -DE/DX = 0.0 ! ! A41 A(6,16,23) 102.261 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.2461 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9515 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.4616 -DE/DX = 0.0 ! ! A45 A(3,17,16) 107.0498 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.5789 -DE/DX = 0.0 ! ! A47 A(3,17,22) 102.2665 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2475 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9519 -DE/DX = 0.0 ! ! A50 A(20,17,22) 116.4616 -DE/DX = 0.0 ! ! A51 A(14,19,16) 104.0187 -DE/DX = 0.0 ! ! A52 A(13,20,17) 104.0128 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8373 -DE/DX = 0.0 ! ! A54 A(15,23,16) 105.8386 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0037 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7585 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7527 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.289 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1579 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 66.0255 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0087 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.4556 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -99.6769 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2846 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1552 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0229 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0146 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4544 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 99.6779 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5258 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2869 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -156.1409 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.2042 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.983 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 47.5891 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 69.5357 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -169.6516 -DE/DX = 0.0 ! ! D25 D(17,3,4,13) -55.0794 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.1037 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.1649 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -57.3728 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.5691 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 64.1623 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) -179.0456 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.2354 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) -53.0332 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) 63.7589 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0189 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.1473 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -124.1979 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1878 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0216 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.6331 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 124.1584 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.6754 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0207 -DE/DX = 0.0 ! ! D44 D(3,4,13,20) 35.5003 -DE/DX = 0.0 ! ! D45 D(5,4,13,20) -90.1779 -DE/DX = 0.0 ! ! D46 D(10,4,13,20) 151.7978 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 31.5544 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.1828 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -69.5125 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -89.2567 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 67.0061 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 169.6764 -DE/DX = 0.0 ! ! D53 D(14,5,6,1) 156.1702 -DE/DX = 0.0 ! ! D54 D(14,5,6,12) -47.567 -DE/DX = 0.0 ! ! D55 D(14,5,6,16) 55.1033 -DE/DX = 0.0 ! ! D56 D(4,5,14,19) 90.1553 -DE/DX = 0.0 ! ! D57 D(6,5,14,19) -35.5238 -DE/DX = 0.0 ! ! D58 D(11,5,14,19) -151.8202 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) -57.0875 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) 174.18 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) 57.3867 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) 64.5826 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) -64.1499 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) 179.0568 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.2194 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) 53.048 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) -63.7453 -DE/DX = 0.0 ! ! D68 D(4,13,20,17) 19.5846 -DE/DX = 0.0 ! ! D69 D(5,14,19,16) -19.5462 -DE/DX = 0.0 ! ! D70 D(18,15,22,17) 102.1788 -DE/DX = 0.0 ! ! D71 D(21,15,22,17) -136.1302 -DE/DX = 0.0 ! ! D72 D(23,15,22,17) -17.2653 -DE/DX = 0.0 ! ! D73 D(18,15,23,16) -102.1817 -DE/DX = 0.0 ! ! D74 D(21,15,23,16) 136.1276 -DE/DX = 0.0 ! ! D75 D(22,15,23,16) 17.2635 -DE/DX = 0.0 ! ! D76 D(6,16,17,3) -0.0092 -DE/DX = 0.0 ! ! D77 D(6,16,17,20) -101.5811 -DE/DX = 0.0 ! ! D78 D(6,16,17,22) 109.8844 -DE/DX = 0.0 ! ! D79 D(19,16,17,3) 101.5719 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D81 D(19,16,17,22) -148.5345 -DE/DX = 0.0 ! ! D82 D(23,16,17,3) -109.8969 -DE/DX = 0.0 ! ! D83 D(23,16,17,20) 148.5313 -DE/DX = 0.0 ! ! D84 D(23,16,17,22) -0.0033 -DE/DX = 0.0 ! ! D85 D(6,16,19,14) 37.0934 -DE/DX = 0.0 ! ! D86 D(17,16,19,14) -73.3748 -DE/DX = 0.0 ! ! D87 D(23,16,19,14) 140.0963 -DE/DX = 0.0 ! ! D88 D(6,16,23,15) -123.7893 -DE/DX = 0.0 ! ! D89 D(17,16,23,15) -10.7172 -DE/DX = 0.0 ! ! D90 D(19,16,23,15) 141.6247 -DE/DX = 0.0 ! ! D91 D(3,17,20,13) -37.1123 -DE/DX = 0.0 ! ! D92 D(16,17,20,13) 73.3495 -DE/DX = 0.0 ! ! D93 D(22,17,20,13) -140.118 -DE/DX = 0.0 ! ! D94 D(3,17,22,15) 123.7958 -DE/DX = 0.0 ! ! D95 D(16,17,22,15) 10.7223 -DE/DX = 0.0 ! ! D96 D(20,17,22,15) -141.6231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813557 -0.705594 1.466809 2 6 0 -0.813679 0.705840 1.466705 3 6 0 -1.102906 1.366410 0.286853 4 6 0 -2.082692 0.778714 -0.707501 5 6 0 -2.082789 -0.778948 -0.707196 6 6 0 -1.102749 -1.366376 0.287065 7 1 0 -0.370200 -1.245119 2.299927 8 1 0 -0.370446 1.245566 2.299759 9 1 0 -0.964136 2.445361 0.238184 10 1 0 -3.087759 1.139875 -0.449436 11 1 0 -3.087805 -1.139880 -0.448610 12 1 0 -0.963840 -2.445316 0.238551 13 1 0 -1.882579 1.171447 -1.713497 14 1 0 -1.883088 -1.172090 -1.713111 15 6 0 2.587436 -0.000040 0.207580 16 6 0 0.755773 -0.691675 -0.889956 17 6 0 0.755803 0.691726 -0.889921 18 1 0 3.494678 -0.000030 -0.422416 19 1 0 0.450545 -1.346156 -1.694893 20 1 0 0.450609 1.346282 -1.694809 21 1 0 2.855557 -0.000084 1.267770 22 8 0 1.797166 1.144046 -0.083068 23 8 0 1.797162 -1.144071 -0.083187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.401920 1.382771 0.000000 4 C 2.922584 2.518507 1.514631 0.000000 5 C 2.518458 2.922513 2.559466 1.557662 0.000000 6 C 1.382773 2.401914 2.732786 2.559465 1.514630 7 H 1.087078 2.167296 3.377782 4.009134 3.491857 8 H 2.167297 1.087078 2.145435 3.491898 4.009059 9 H 3.385367 2.134909 1.088927 2.218828 3.541369 10 H 3.499964 3.005233 2.129103 1.098724 2.181350 11 H 3.004936 3.499538 3.280582 2.181348 1.098725 12 H 2.134909 3.385365 3.814568 3.541358 2.218844 13 H 3.844533 3.387185 2.155760 1.098323 2.203807 14 H 3.387242 3.844670 3.324533 2.203799 1.098320 15 C 3.694620 3.694759 3.936000 4.822233 4.822293 16 C 2.831489 3.157543 3.012521 3.201908 2.845778 17 C 3.157463 2.831459 2.301042 2.845681 3.202167 18 H 4.756877 4.756992 4.848505 5.638685 5.638790 19 H 3.464770 3.975506 3.701154 3.450696 2.777598 20 H 3.975442 3.464644 2.518094 2.777503 3.451099 21 H 3.741625 3.741817 4.301039 5.375363 5.375349 22 O 3.555160 3.067627 2.932014 3.946731 4.375099 23 O 3.067671 3.555394 3.853549 4.374944 3.946736 6 7 8 9 10 6 C 0.000000 7 H 2.145447 0.000000 8 H 3.377787 2.490685 0.000000 9 H 3.814570 4.268862 2.458062 0.000000 10 H 3.280852 4.542281 3.866915 2.585902 0.000000 11 H 2.129076 3.866640 4.541798 4.223223 2.279755 12 H 1.088926 2.458079 4.268876 4.890677 4.223500 13 H 3.324294 4.922870 4.289320 2.505085 1.746799 14 H 2.155778 4.289363 4.923035 4.211648 2.897117 15 C 3.935817 3.830894 3.831163 4.312144 5.825712 16 C 2.301022 3.427750 3.898147 3.751237 4.280347 17 C 3.012523 3.897997 3.427716 2.702970 3.894590 18 H 4.848361 4.888628 4.888858 5.128094 6.680463 19 H 2.518192 4.079512 4.832007 4.484831 4.500123 20 H 3.701251 4.831874 4.079320 2.635515 3.756808 21 H 4.300782 3.608458 3.608842 4.650839 6.290573 22 O 3.853404 4.010517 3.222842 3.069432 4.898646 23 O 2.931892 3.222872 4.010900 4.540052 5.404905 11 12 13 14 15 11 H 0.000000 12 H 2.586036 0.000000 13 H 2.897368 4.211359 0.000000 14 H 1.746809 2.505016 2.343537 0.000000 15 C 5.825649 4.311832 5.004393 5.004832 0.000000 16 C 3.894710 2.702934 3.333218 2.805703 2.244534 17 C 4.280521 3.751220 2.805257 3.333946 2.244533 18 H 6.680496 5.127834 5.652799 5.653316 1.104528 19 H 3.757086 2.635687 3.432512 2.340187 3.161920 20 H 4.500487 4.484948 2.339804 3.433464 3.161913 21 H 6.290361 4.650403 5.719298 5.719616 1.093568 22 O 5.404894 4.539836 4.024869 4.643899 1.420541 23 O 4.898618 3.069183 4.643278 4.025131 1.420523 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 2.863314 2.863306 0.000000 19 H 1.081403 2.212267 3.563425 0.000000 20 H 2.212280 1.081403 3.563411 2.692438 0.000000 21 H 3.089203 3.089207 1.806988 4.046401 4.046400 22 O 2.259522 1.392854 2.074997 3.257679 2.109935 23 O 1.392849 2.259513 2.074962 2.109932 3.257666 21 22 23 21 H 0.000000 22 O 2.062520 0.000000 23 O 2.062521 2.288117 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 -0.813557 -0.705594 1.466809 2 6 0 -0.813679 0.705840 1.466705 3 6 0 -1.102906 1.366410 0.286853 4 6 0 -2.082692 0.778714 -0.707501 5 6 0 -2.082789 -0.778948 -0.707196 6 6 0 -1.102749 -1.366376 0.287065 7 1 0 -0.370200 -1.245119 2.299927 8 1 0 -0.370446 1.245566 2.299759 9 1 0 -0.964136 2.445361 0.238184 10 1 0 -3.087759 1.139875 -0.449436 11 1 0 -3.087805 -1.139880 -0.448610 12 1 0 -0.963840 -2.445316 0.238551 13 1 0 -1.882579 1.171447 -1.713497 14 1 0 -1.883088 -1.172090 -1.713111 15 6 0 2.587436 -0.000040 0.207580 16 6 0 0.755773 -0.691675 -0.889956 17 6 0 0.755803 0.691726 -0.889921 18 1 0 3.494678 -0.000030 -0.422416 19 1 0 0.450545 -1.346156 -1.694893 20 1 0 0.450609 1.346282 -1.694809 21 1 0 2.855557 -0.000084 1.267770 22 8 0 1.797166 1.144046 -0.083068 23 8 0 1.797162 -1.144071 -0.083187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534096 0.9990740 0.9274480 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d)|C9H12O2|CD2413|20- Feb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.813557,-0.70 5594,1.466809|C,-0.813679,0.70584,1.466705|C,-1.102906,1.36641,0.28685 3|C,-2.082692,0.778714,-0.707501|C,-2.082789,-0.778948,-0.707196|C,-1. 102749,-1.366376,0.287065|H,-0.3702,-1.245119,2.299927|H,-0.370446,1.2 45566,2.299759|H,-0.964136,2.445361,0.238184|H,-3.087759,1.139875,-0.4 49436|H,-3.087805,-1.13988,-0.44861|H,-0.96384,-2.445316,0.238551|H,-1 .882579,1.171447,-1.713497|H,-1.883088,-1.17209,-1.713111|C,2.587436,- 0.00004,0.20758|C,0.755773,-0.691675,-0.889956|C,0.755803,0.691726,-0. 889921|H,3.494678,-0.00003,-0.422416|H,0.450545,-1.346156,-1.694893|H, 0.450609,1.346282,-1.694809|H,2.855557,-0.000084,1.26777|O,1.797166,1. 144046,-0.083068|O,1.797162,-1.144071,-0.083187||Version=EM64W-G09RevD .01|State=1-A|HF=-500.4905865|RMSD=3.995e-009|RMSF=2.311e-006|Dipole=- 0.0502054,0.0000071,-0.4264485|Quadrupole=0.3300487,-1.7112132,1.38116 45,-0.0001017,2.0999373,-0.000164|PG=C01 [X(C9H12O2)]||@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 23:44:23 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\TWOFRAG-endo\jmol-631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.813557,-0.705594,1.466809 C,0,-0.813679,0.70584,1.466705 C,0,-1.102906,1.36641,0.286853 C,0,-2.082692,0.778714,-0.707501 C,0,-2.082789,-0.778948,-0.707196 C,0,-1.102749,-1.366376,0.287065 H,0,-0.3702,-1.245119,2.299927 H,0,-0.370446,1.245566,2.299759 H,0,-0.964136,2.445361,0.238184 H,0,-3.087759,1.139875,-0.449436 H,0,-3.087805,-1.13988,-0.44861 H,0,-0.96384,-2.445316,0.238551 H,0,-1.882579,1.171447,-1.713497 H,0,-1.883088,-1.17209,-1.713111 C,0,2.587436,-0.00004,0.20758 C,0,0.755773,-0.691675,-0.889956 C,0,0.755803,0.691726,-0.889921 H,0,3.494678,-0.00003,-0.422416 H,0,0.450545,-1.346156,-1.694893 H,0,0.450609,1.346282,-1.694809 H,0,2.855557,-0.000084,1.26777 O,0,1.797166,1.144046,-0.083068 O,0,1.797162,-1.144071,-0.083187 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0983 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.301 calculate D2E/DX2 analytically ! ! R17 R(13,20) 2.3398 calculate D2E/DX2 analytically ! ! R18 R(14,19) 2.3402 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3928 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5409 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7621 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1313 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5415 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7622 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1303 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6708 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0006 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.3156 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9479 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 94.1876 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.4813 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8254 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.0592 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 110.164 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.1842 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 110.9631 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.3231 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8254 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.1841 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 110.9626 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.0571 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 110.1657 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.3242 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6668 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0005 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.318 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9492 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.1929 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.4802 calculate D2E/DX2 analytically ! ! A31 A(4,13,20) 101.6005 calculate D2E/DX2 analytically ! ! A32 A(5,14,19) 101.5843 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.584 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8916 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8899 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.5597 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.561 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2927 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 107.051 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.5855 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.261 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.2461 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9515 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.4616 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.0498 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.5789 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 102.2665 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2475 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9519 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 116.4616 calculate D2E/DX2 analytically ! ! A51 A(14,19,16) 104.0187 calculate D2E/DX2 analytically ! ! A52 A(13,20,17) 104.0128 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8373 calculate D2E/DX2 analytically ! ! A54 A(15,23,16) 105.8386 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0037 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -165.7585 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 165.7527 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0021 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -33.289 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.1579 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 66.0255 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 161.0087 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.4556 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -99.6769 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 33.2846 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.1552 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.0229 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -161.0146 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.4544 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 99.6779 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -31.5258 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 89.2869 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -156.1409 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.2042 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.983 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 47.5891 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 69.5357 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -169.6516 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,13) -55.0794 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.1037 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -174.1649 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) -57.3728 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -64.5691 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 64.1623 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) -179.0456 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.2354 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) -53.0332 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) 63.7589 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0189 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.1473 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,14) -124.1979 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.1878 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0216 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,14) 115.6331 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 124.1584 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,11) -115.6754 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,14) -0.0207 calculate D2E/DX2 analytically ! ! D44 D(3,4,13,20) 35.5003 calculate D2E/DX2 analytically ! ! D45 D(5,4,13,20) -90.1779 calculate D2E/DX2 analytically ! ! D46 D(10,4,13,20) 151.7978 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 31.5544 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.1828 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -69.5125 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -89.2567 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 67.0061 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 169.6764 calculate D2E/DX2 analytically ! ! D53 D(14,5,6,1) 156.1702 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,12) -47.567 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,16) 55.1033 calculate D2E/DX2 analytically ! ! D56 D(4,5,14,19) 90.1553 calculate D2E/DX2 analytically ! ! D57 D(6,5,14,19) -35.5238 calculate D2E/DX2 analytically ! ! D58 D(11,5,14,19) -151.8202 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -57.0875 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 174.18 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) 57.3867 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 64.5826 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -64.1499 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) 179.0568 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) -178.2194 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) 53.048 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) -63.7453 calculate D2E/DX2 analytically ! ! D68 D(4,13,20,17) 19.5846 calculate D2E/DX2 analytically ! ! D69 D(5,14,19,16) -19.5462 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,17) 102.1788 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,17) -136.1302 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,17) -17.2653 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,16) -102.1817 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,16) 136.1276 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,16) 17.2635 calculate D2E/DX2 analytically ! ! D76 D(6,16,17,3) -0.0092 calculate D2E/DX2 analytically ! ! D77 D(6,16,17,20) -101.5811 calculate D2E/DX2 analytically ! ! D78 D(6,16,17,22) 109.8844 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,3) 101.5719 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,22) -148.5345 calculate D2E/DX2 analytically ! ! D82 D(23,16,17,3) -109.8969 calculate D2E/DX2 analytically ! ! D83 D(23,16,17,20) 148.5313 calculate D2E/DX2 analytically ! ! D84 D(23,16,17,22) -0.0033 calculate D2E/DX2 analytically ! ! D85 D(6,16,19,14) 37.0934 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,14) -73.3748 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,14) 140.0963 calculate D2E/DX2 analytically ! ! D88 D(6,16,23,15) -123.7893 calculate D2E/DX2 analytically ! ! D89 D(17,16,23,15) -10.7172 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,15) 141.6247 calculate D2E/DX2 analytically ! ! D91 D(3,17,20,13) -37.1123 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,13) 73.3495 calculate D2E/DX2 analytically ! ! D93 D(22,17,20,13) -140.118 calculate D2E/DX2 analytically ! ! D94 D(3,17,22,15) 123.7958 calculate D2E/DX2 analytically ! ! D95 D(16,17,22,15) 10.7223 calculate D2E/DX2 analytically ! ! D96 D(20,17,22,15) -141.6231 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 -0.813557 -0.705594 1.466809 2 6 0 -0.813679 0.705840 1.466705 3 6 0 -1.102906 1.366410 0.286853 4 6 0 -2.082692 0.778714 -0.707501 5 6 0 -2.082789 -0.778948 -0.707196 6 6 0 -1.102749 -1.366376 0.287065 7 1 0 -0.370200 -1.245119 2.299927 8 1 0 -0.370446 1.245566 2.299759 9 1 0 -0.964136 2.445361 0.238184 10 1 0 -3.087759 1.139875 -0.449436 11 1 0 -3.087805 -1.139880 -0.448610 12 1 0 -0.963840 -2.445316 0.238551 13 1 0 -1.882579 1.171447 -1.713497 14 1 0 -1.883088 -1.172090 -1.713111 15 6 0 2.587436 -0.000040 0.207580 16 6 0 0.755773 -0.691675 -0.889956 17 6 0 0.755803 0.691726 -0.889921 18 1 0 3.494678 -0.000030 -0.422416 19 1 0 0.450545 -1.346156 -1.694893 20 1 0 0.450609 1.346282 -1.694809 21 1 0 2.855557 -0.000084 1.267770 22 8 0 1.797166 1.144046 -0.083068 23 8 0 1.797162 -1.144071 -0.083187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.401920 1.382771 0.000000 4 C 2.922584 2.518507 1.514631 0.000000 5 C 2.518458 2.922513 2.559466 1.557662 0.000000 6 C 1.382773 2.401914 2.732786 2.559465 1.514630 7 H 1.087078 2.167296 3.377782 4.009134 3.491857 8 H 2.167297 1.087078 2.145435 3.491898 4.009059 9 H 3.385367 2.134909 1.088927 2.218828 3.541369 10 H 3.499964 3.005233 2.129103 1.098724 2.181350 11 H 3.004936 3.499538 3.280582 2.181348 1.098725 12 H 2.134909 3.385365 3.814568 3.541358 2.218844 13 H 3.844533 3.387185 2.155760 1.098323 2.203807 14 H 3.387242 3.844670 3.324533 2.203799 1.098320 15 C 3.694620 3.694759 3.936000 4.822233 4.822293 16 C 2.831489 3.157543 3.012521 3.201908 2.845778 17 C 3.157463 2.831459 2.301042 2.845681 3.202167 18 H 4.756877 4.756992 4.848505 5.638685 5.638790 19 H 3.464770 3.975506 3.701154 3.450696 2.777598 20 H 3.975442 3.464644 2.518094 2.777503 3.451099 21 H 3.741625 3.741817 4.301039 5.375363 5.375349 22 O 3.555160 3.067627 2.932014 3.946731 4.375099 23 O 3.067671 3.555394 3.853549 4.374944 3.946736 6 7 8 9 10 6 C 0.000000 7 H 2.145447 0.000000 8 H 3.377787 2.490685 0.000000 9 H 3.814570 4.268862 2.458062 0.000000 10 H 3.280852 4.542281 3.866915 2.585902 0.000000 11 H 2.129076 3.866640 4.541798 4.223223 2.279755 12 H 1.088926 2.458079 4.268876 4.890677 4.223500 13 H 3.324294 4.922870 4.289320 2.505085 1.746799 14 H 2.155778 4.289363 4.923035 4.211648 2.897117 15 C 3.935817 3.830894 3.831163 4.312144 5.825712 16 C 2.301022 3.427750 3.898147 3.751237 4.280347 17 C 3.012523 3.897997 3.427716 2.702970 3.894590 18 H 4.848361 4.888628 4.888858 5.128094 6.680463 19 H 2.518192 4.079512 4.832007 4.484831 4.500123 20 H 3.701251 4.831874 4.079320 2.635515 3.756808 21 H 4.300782 3.608458 3.608842 4.650839 6.290573 22 O 3.853404 4.010517 3.222842 3.069432 4.898646 23 O 2.931892 3.222872 4.010900 4.540052 5.404905 11 12 13 14 15 11 H 0.000000 12 H 2.586036 0.000000 13 H 2.897368 4.211359 0.000000 14 H 1.746809 2.505016 2.343537 0.000000 15 C 5.825649 4.311832 5.004393 5.004832 0.000000 16 C 3.894710 2.702934 3.333218 2.805703 2.244534 17 C 4.280521 3.751220 2.805257 3.333946 2.244533 18 H 6.680496 5.127834 5.652799 5.653316 1.104528 19 H 3.757086 2.635687 3.432512 2.340187 3.161920 20 H 4.500487 4.484948 2.339804 3.433464 3.161913 21 H 6.290361 4.650403 5.719298 5.719616 1.093568 22 O 5.404894 4.539836 4.024869 4.643899 1.420541 23 O 4.898618 3.069183 4.643278 4.025131 1.420523 16 17 18 19 20 16 C 0.000000 17 C 1.383401 0.000000 18 H 2.863314 2.863306 0.000000 19 H 1.081403 2.212267 3.563425 0.000000 20 H 2.212280 1.081403 3.563411 2.692438 0.000000 21 H 3.089203 3.089207 1.806988 4.046401 4.046400 22 O 2.259522 1.392854 2.074997 3.257679 2.109935 23 O 1.392849 2.259513 2.074962 2.109932 3.257666 21 22 23 21 H 0.000000 22 O 2.062520 0.000000 23 O 2.062521 2.288117 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 -0.813557 -0.705594 1.466809 2 6 0 -0.813679 0.705840 1.466705 3 6 0 -1.102906 1.366410 0.286853 4 6 0 -2.082692 0.778714 -0.707501 5 6 0 -2.082789 -0.778948 -0.707196 6 6 0 -1.102749 -1.366376 0.287065 7 1 0 -0.370200 -1.245119 2.299927 8 1 0 -0.370446 1.245566 2.299759 9 1 0 -0.964136 2.445361 0.238184 10 1 0 -3.087759 1.139875 -0.449436 11 1 0 -3.087805 -1.139880 -0.448610 12 1 0 -0.963840 -2.445316 0.238551 13 1 0 -1.882579 1.171447 -1.713497 14 1 0 -1.883088 -1.172090 -1.713111 15 6 0 2.587436 -0.000040 0.207580 16 6 0 0.755773 -0.691675 -0.889956 17 6 0 0.755803 0.691726 -0.889921 18 1 0 3.494678 -0.000030 -0.422416 19 1 0 0.450545 -1.346156 -1.694893 20 1 0 0.450609 1.346282 -1.694809 21 1 0 2.855557 -0.000084 1.267770 22 8 0 1.797166 1.144046 -0.083068 23 8 0 1.797162 -1.144071 -0.083187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534096 0.9990740 0.9274480 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537399863812 -1.333379443728 2.771867137934 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 -1.537399863812 -1.333379443728 2.771867137934 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 -1.537399863812 -1.333379443728 2.771867137934 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537399863812 -1.333379443728 2.771867137934 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537630529781 1.333844270905 2.771670606416 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 -1.537630529781 1.333844270905 2.771670606416 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 -1.537630529781 1.333844270905 2.771670606416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537630529781 1.333844270905 2.771670606416 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084190405888 2.582140638042 0.542073449079 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 -2.084190405888 2.582140638042 0.542073449079 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 -2.084190405888 2.582140638042 0.542073449079 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084190405888 2.582140638042 0.542073449079 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.935717565016 1.471556065779 -1.336983290061 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 -3.935717565016 1.471556065779 -1.336983290061 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 -3.935717565016 1.471556065779 -1.336983290061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.935717565016 1.471556065779 -1.336983290061 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.935900736703 -1.471998521832 -1.336406923590 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 C5 Shell 18 SP 3 bf 62 - 65 -3.935900736703 -1.471998521832 -1.336406923590 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 C5 Shell 19 SP 1 bf 66 - 69 -3.935900736703 -1.471998521832 -1.336406923590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.935900736703 -1.471998521832 -1.336406923590 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.083893487744 -2.582076481728 0.542474071019 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 C6 Shell 22 SP 3 bf 77 - 80 -2.083893487744 -2.582076481728 0.542474071019 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 C6 Shell 23 SP 1 bf 81 - 84 -2.083893487744 -2.582076481728 0.542474071019 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.083893487744 -2.582076481728 0.542474071019 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.699576509081 -2.352933898073 4.346231994311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.699576509081 -2.352933898073 4.346231994311 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.700041592374 2.353778635192 4.345914520321 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.700041592374 2.353778635192 4.345914520321 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.821953201686 4.621062550583 0.450102367917 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.821953201686 4.621062550583 0.450102367917 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -5.835018970764 2.154051360649 -0.849311115578 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -5.835018970764 2.154051360649 -0.849311115578 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.835105705343 -2.154061239432 -0.847750201792 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.835105705343 -2.154061239432 -0.847750201792 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.821393429094 -4.620977583795 0.450795897408 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 -1.821393429094 -4.620977583795 0.450795897408 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.557558832604 2.213713896051 -3.238040220839 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 -3.557558832604 2.213713896051 -3.238040220839 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.558520504987 -2.214929216276 -3.237310786552 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.558520504987 -2.214929216276 -3.237310786552 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889545426372 -0.000075324107 0.392269189346 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889545426372 -0.000075324107 0.392269189346 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889545426372 -0.000075324107 0.392269189346 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889545426372 -0.000075324107 0.392269189346 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428204047132 -1.307076212949 -1.681773271636 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428204047132 -1.307076212949 -1.681773271636 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428204047132 -1.307076212949 -1.681773271636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428204047132 -1.307076212949 -1.681773271636 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428260621907 1.307172809014 -1.681707131222 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 50 SP 3 bf 138 - 141 1.428260621907 1.307172809014 -1.681707131222 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 51 SP 1 bf 142 - 145 1.428260621907 1.307172809014 -1.681707131222 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428260621907 1.307172809014 -1.681707131222 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.603984342623 -0.000056350110 -0.798250715467 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.603984342623 -0.000056350110 -0.798250715467 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851406774400 -2.543866087942 -3.202883755863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851406774400 -2.543866087942 -3.202883755863 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851527489144 2.544104361837 -3.202725018868 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851527489144 2.544104361837 -3.202725018868 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.396220686852 -0.000158449379 2.395737938170 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.396220686852 -0.000158449379 2.395737938170 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396151458569 2.161933821520 -0.156975931725 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 O22 Shell 62 SP 3 bf 161 - 164 3.396151458569 2.161933821520 -0.156975931725 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 O22 Shell 63 SP 1 bf 165 - 168 3.396151458569 2.161933821520 -0.156975931725 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396151458569 2.161933821520 -0.156975931725 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396144093195 -2.161980668480 -0.157200809134 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 O23 Shell 66 SP 3 bf 176 - 179 3.396144093195 -2.161980668480 -0.157200809134 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 O23 Shell 67 SP 1 bf 180 - 183 3.396144093195 -2.161980668480 -0.157200809134 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396144093195 -2.161980668480 -0.157200809134 0.8000000000D+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 649.1476169299 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= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\exercise 2\TWOFRAG-endo\jmol-631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586539 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 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= 1.28D+02 6.57D+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= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.73D-13 9.59D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86661 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56385 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67987 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85800 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96128 1.96314 1.98886 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02325 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11356 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26190 2.27821 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01189 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36076 4.37991 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 0.00032 3 2PX -0.00004 0.00006 -0.00004 -0.00009 0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 6 3S 0.00088 -0.00040 0.00056 0.00021 -0.00042 7 3PX 0.00008 -0.00006 0.00004 0.00015 -0.00041 8 3PY 0.00026 -0.00012 -0.00012 0.00018 -0.00110 9 3PZ -0.00027 0.00019 -0.00013 -0.00010 -0.00054 10 4XX -0.00006 0.00007 -0.00003 -0.00015 0.00015 11 4YY -0.00003 0.00005 -0.00001 -0.00013 0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00003 0.00002 15 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 17 2S 0.00008 -0.00001 -0.00003 -0.00021 -0.00032 18 2PX 0.00007 0.00002 -0.00004 -0.00009 -0.00005 19 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 20 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 21 3S -0.00094 0.00022 0.00056 0.00021 0.00042 22 3PX -0.00010 0.00001 0.00004 0.00015 0.00041 23 3PY 0.00028 -0.00007 0.00012 -0.00018 -0.00110 24 3PZ 0.00033 -0.00002 -0.00013 -0.00010 0.00054 25 4XX 0.00009 0.00002 -0.00003 -0.00015 -0.00015 26 4YY 0.00005 0.00002 -0.00001 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0.00000 0.00000 0.00000 -0.00047 185 4YY -0.00460 0.00000 0.00000 0.00000 -0.01246 186 4ZZ -0.00427 0.00000 0.00000 0.00000 -0.00755 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.23556 182 3PY 0.00000 0.27449 183 3PZ 0.00000 0.00000 0.33563 184 4XX 0.00000 0.00000 0.00000 0.00074 185 4YY 0.00000 0.00000 0.00000 -0.00009 0.00293 186 4ZZ 0.00000 0.00000 0.00000 0.00001 -0.00010 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00115 187 4XY 0.00000 0.00154 188 4XZ 0.00000 0.00000 0.00055 189 4YZ 0.00000 0.00000 0.00000 0.00156 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70787 3 2PX 0.60697 4 2PY 0.74878 5 2PZ 0.72128 6 3S 0.49776 7 3PX 0.40281 8 3PY 0.20002 9 3PZ 0.21534 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99196 17 2S 0.70788 18 2PX 0.60696 19 2PY 0.74878 20 2PZ 0.72129 21 3S 0.49775 22 3PX 0.40281 23 3PY 0.20002 24 3PZ 0.21532 25 4XX -0.01975 26 4YY 0.00166 27 4ZZ 0.00312 28 4XY 0.00646 29 4XZ 0.00532 30 4YZ 0.01200 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60225 34 2PY 0.72573 35 2PZ 0.69719 36 3S 0.58678 37 3PX 0.33973 38 3PY 0.24542 39 3PZ 0.24616 40 4XX -0.01607 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99218 47 2S 0.68146 48 2PX 0.70887 49 2PY 0.68425 50 2PZ 0.71024 51 3S 0.58576 52 3PX 0.31162 53 3PY 0.27242 54 3PZ 0.30475 55 4XX 0.00442 56 4YY -0.00230 57 4ZZ 0.00462 58 4XY 0.00714 59 4XZ 0.00535 60 4YZ 0.00751 61 5 C 1S 1.99218 62 2S 0.68146 63 2PX 0.70886 64 2PY 0.68425 65 2PZ 0.71025 66 3S 0.58576 67 3PX 0.31162 68 3PY 0.27242 69 3PZ 0.30475 70 4XX 0.00442 71 4YY -0.00230 72 4ZZ 0.00462 73 4XY 0.00713 74 4XZ 0.00536 75 4YZ 0.00752 76 6 C 1S 1.99262 77 2S 0.70375 78 2PX 0.60228 79 2PY 0.72574 80 2PZ 0.69716 81 3S 0.58679 82 3PX 0.33968 83 3PY 0.24543 84 3PZ 0.24620 85 4XX -0.01606 86 4YY 0.01166 87 4ZZ -0.00554 88 4XY 0.00345 89 4XZ 0.00783 90 4YZ 0.00693 91 7 H 1S 0.53326 92 2S 0.34345 93 8 H 1S 0.53326 94 2S 0.34345 95 9 H 1S 0.53316 96 2S 0.34212 97 10 H 1S 0.52925 98 2S 0.32172 99 11 H 1S 0.52925 100 2S 0.32172 101 12 H 1S 0.53316 102 2S 0.34211 103 13 H 1S 0.53342 104 2S 0.33924 105 14 H 1S 0.53342 106 2S 0.33924 107 15 C 1S 1.99194 108 2S 0.71161 109 2PX 0.67633 110 2PY 0.53363 111 2PZ 0.77481 112 3S 0.44898 113 3PX 0.18881 114 3PY 0.10122 115 3PZ 0.28844 116 4XX 0.00762 117 4YY 0.00402 118 4ZZ 0.01051 119 4XY 0.02513 120 4XZ 0.01632 121 4YZ 0.01270 122 16 C 1S 1.99220 123 2S 0.70368 124 2PX 0.60645 125 2PY 0.75457 126 2PZ 0.64392 127 3S 0.48907 128 3PX 0.27372 129 3PY 0.17607 130 3PZ 0.24780 131 4XX -0.00674 132 4YY 0.00492 133 4ZZ -0.00147 134 4XY 0.01212 135 4XZ 0.01183 136 4YZ 0.01347 137 17 C 1S 1.99220 138 2S 0.70368 139 2PX 0.60644 140 2PY 0.75458 141 2PZ 0.64391 142 3S 0.48906 143 3PX 0.27373 144 3PY 0.17607 145 3PZ 0.24779 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33333 154 19 H 1S 0.52886 155 2S 0.31107 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54105 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90463 163 2PY 0.96623 164 2PZ 1.04402 165 3S 1.01131 166 3PX 0.48634 167 3PY 0.56109 168 3PZ 0.60065 169 4XX 0.00298 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89848 177 2PX 0.90463 178 2PY 0.96624 179 2PZ 1.04403 180 3S 1.01130 181 3PX 0.48633 182 3PY 0.56109 183 3PZ 0.60066 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863767 0.513840 -0.040450 -0.030121 -0.024797 0.567551 2 C 0.513840 4.863722 0.567568 -0.024795 -0.030114 -0.040454 3 C -0.040450 0.567568 4.996737 0.371243 -0.035094 -0.023076 4 C -0.030121 -0.024795 0.371243 5.075089 0.329149 -0.035088 5 C -0.024797 -0.030114 -0.035094 0.329149 5.075076 0.371234 6 C 0.567551 -0.040454 -0.023076 -0.035088 0.371234 4.996754 7 H 0.366955 -0.050070 0.005862 -0.000116 0.005622 -0.049077 8 H -0.050071 0.366954 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038390 0.361727 -0.053192 0.005215 0.000197 10 H 0.001826 -0.005803 -0.034286 0.368639 -0.035153 0.002207 11 H -0.005809 0.001828 0.002204 -0.035156 0.368642 -0.034293 12 H -0.038391 0.007059 0.000197 0.005215 -0.053190 0.361729 13 H 0.000899 0.003489 -0.037714 0.356906 -0.028743 0.001627 14 H 0.003490 0.000899 0.001630 -0.028745 0.356915 -0.037703 15 C 0.002094 0.002093 0.001062 0.000003 0.000003 0.001062 16 C -0.014277 -0.027136 -0.005100 -0.008677 -0.016333 0.108683 17 C -0.027141 -0.014278 0.108683 -0.016329 -0.008677 -0.005097 18 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 19 H -0.000241 0.001155 0.001566 0.000177 -0.002063 -0.025383 20 H 0.001156 -0.000242 -0.025387 -0.002069 0.000178 0.001566 21 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 22 O 0.002496 0.001625 -0.020444 0.000367 0.000172 -0.000064 23 O 0.001624 0.002493 -0.000063 0.000172 0.000367 -0.020448 7 8 9 10 11 12 1 C 0.366955 -0.050071 0.007059 0.001826 -0.005809 -0.038391 2 C -0.050070 0.366954 -0.038390 -0.005803 0.001828 0.007059 3 C 0.005862 -0.049076 0.361727 -0.034286 0.002204 0.000197 4 C -0.000116 0.005622 -0.053192 0.368639 -0.035156 0.005215 5 C 0.005622 -0.000116 0.005215 -0.035153 0.368642 -0.053190 6 C -0.049077 0.005863 0.000197 0.002207 -0.034293 0.361729 7 H 0.612036 -0.007056 -0.000146 -0.000002 -0.000064 -0.007911 8 H -0.007056 0.612037 -0.007911 -0.000064 -0.000002 -0.000146 9 H -0.000146 -0.007911 0.610158 -0.000543 -0.000109 -0.000003 10 H -0.000002 -0.000064 -0.000543 0.601476 -0.010679 -0.000109 11 H -0.000064 -0.000002 -0.000109 -0.010679 0.601475 -0.000541 12 H -0.007911 -0.000146 -0.000003 -0.000109 -0.000541 0.610154 13 H 0.000016 -0.000185 -0.001210 -0.043452 0.004712 -0.000165 14 H -0.000185 0.000016 -0.000165 0.004710 -0.043448 -0.001213 15 C 0.000109 0.000109 -0.000074 0.000000 0.000000 -0.000074 16 C 0.000047 0.000247 0.000944 0.000388 0.002106 -0.008926 17 C 0.000247 0.000046 -0.008925 0.002106 0.000388 0.000944 18 H 0.000002 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.000105 0.000012 -0.000045 0.000014 -0.000275 0.000007 20 H 0.000012 -0.000105 0.000007 -0.000275 0.000014 -0.000045 21 H 0.000088 0.000088 0.000003 0.000000 0.000000 0.000003 22 O -0.000013 0.000455 0.000694 -0.000024 -0.000001 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000001 -0.000024 0.000695 13 14 15 16 17 18 1 C 0.000899 0.003490 0.002094 -0.014277 -0.027141 0.000173 2 C 0.003489 0.000899 0.002093 -0.027136 -0.014278 0.000173 3 C -0.037714 0.001630 0.001062 -0.005100 0.108683 -0.000104 4 C 0.356906 -0.028745 0.000003 -0.008677 -0.016329 0.000003 5 C -0.028743 0.356915 0.000003 -0.016333 -0.008677 0.000003 6 C 0.001627 -0.037703 0.001062 0.108683 -0.005097 -0.000104 7 H 0.000016 -0.000185 0.000109 0.000047 0.000247 0.000002 8 H -0.000185 0.000016 0.000109 0.000247 0.000046 0.000002 9 H -0.001210 -0.000165 -0.000074 0.000944 -0.008925 0.000000 10 H -0.043452 0.004710 0.000000 0.000388 0.002106 0.000000 11 H 0.004712 -0.043448 0.000000 0.002106 0.000388 0.000000 12 H -0.000165 -0.001213 -0.000074 -0.008926 0.000944 0.000000 13 H 0.625261 -0.011487 -0.000011 0.000464 -0.005291 0.000001 14 H -0.011487 0.625235 -0.000011 -0.005286 0.000464 0.000001 15 C -0.000011 -0.000011 4.653407 -0.062516 -0.062513 0.344924 16 C 0.000464 -0.005286 -0.062516 4.925813 0.511385 0.005054 17 C -0.005291 0.000464 -0.062513 0.511385 4.925822 0.005052 18 H 0.000001 0.000001 0.344924 0.005054 0.005052 0.685940 19 H -0.000511 0.007908 0.005511 0.363413 -0.045550 0.000721 20 H 0.007916 -0.000510 0.005511 -0.045551 0.363411 0.000721 21 H -0.000001 -0.000001 0.370047 0.005085 0.005086 -0.067647 22 O 0.000142 -0.000004 0.265664 -0.040895 0.232649 -0.050464 23 O -0.000004 0.000142 0.265670 0.232654 -0.040897 -0.050470 19 20 21 22 23 1 C -0.000241 0.001156 -0.000027 0.002496 0.001624 2 C 0.001155 -0.000242 -0.000027 0.001625 0.002493 3 C 0.001566 -0.025387 0.000223 -0.020444 -0.000063 4 C 0.000177 -0.002069 -0.000003 0.000367 0.000172 5 C -0.002063 0.000178 -0.000003 0.000172 0.000367 6 C -0.025383 0.001566 0.000223 -0.000064 -0.020448 7 H -0.000105 0.000012 0.000088 -0.000013 0.000455 8 H 0.000012 -0.000105 0.000088 0.000455 -0.000013 9 H -0.000045 0.000007 0.000003 0.000694 -0.000014 10 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 11 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 12 H 0.000007 -0.000045 0.000003 -0.000014 0.000695 13 H -0.000511 0.007916 -0.000001 0.000142 -0.000004 14 H 0.007908 -0.000510 -0.000001 -0.000004 0.000142 15 C 0.005511 0.005511 0.370047 0.265664 0.265670 16 C 0.363413 -0.045551 0.005085 -0.040895 0.232654 17 C -0.045550 0.363411 0.005086 0.232649 -0.040897 18 H 0.000721 0.000721 -0.067647 -0.050464 -0.050470 19 H 0.566951 -0.000242 -0.000316 0.002095 -0.034867 20 H -0.000242 0.566949 -0.000316 -0.034865 0.002095 21 H -0.000316 -0.000316 0.603081 -0.034084 -0.034084 22 O 0.002095 -0.034865 -0.034084 8.198866 -0.046012 23 O -0.034867 0.002095 -0.034084 -0.046012 8.198867 Mulliken charges: 1 1 C -0.101604 2 C -0.101588 3 C -0.147907 4 C -0.278294 5 C -0.278294 6 C -0.147908 7 H 0.123296 8 H 0.123297 9 H 0.124722 10 H 0.149023 11 H 0.149029 12 H 0.124725 13 H 0.127341 14 H 0.127348 15 C 0.207927 16 C 0.078413 17 C 0.078414 18 H 0.126022 19 H 0.160067 20 H 0.160071 21 H 0.152579 22 O -0.478342 23 O -0.478336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021692 2 C 0.021709 3 C -0.023185 4 C -0.001930 5 C -0.001917 6 C -0.023183 15 C 0.486527 16 C 0.238480 17 C 0.238485 22 O -0.478342 23 O -0.478336 APT charges: 1 1 C -0.068079 2 C -0.068029 3 C 0.096353 4 C 0.094287 5 C 0.094288 6 C 0.096378 7 H 0.007984 8 H 0.007986 9 H -0.023351 10 H -0.051915 11 H -0.051922 12 H -0.023345 13 H -0.045917 14 H -0.045910 15 C 0.812924 16 C 0.311551 17 C 0.311555 18 H -0.128388 19 H 0.010283 20 H 0.010276 21 H -0.052747 22 O -0.647132 23 O -0.647130 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060095 2 C -0.060044 3 C 0.073002 4 C -0.003544 5 C -0.003544 6 C 0.073033 15 C 0.631789 16 C 0.321834 17 C 0.321831 22 O -0.647132 23 O -0.647130 Electronic spatial extent (au): = 1485.1477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.0000 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3032 ZZ= -62.1438 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= -0.0001 XZ= 2.8245 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7696 YYY= 0.0009 ZZZ= -0.9045 XYY= -4.0792 XXY= -0.0005 XXZ= 0.4501 XZZ= 11.0207 YZZ= -0.0001 YYZ= -2.8063 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8715 YYYY= -453.5210 ZZZZ= -374.8233 XXXY= -0.0022 XXXZ= 18.8557 YYYX= -0.0011 YYYZ= 0.0001 ZZZX= 10.3958 ZZZY= 0.0036 XXYY= -281.2172 XXZZ= -255.2236 YYZZ= -134.5013 XXYZ= -0.0026 YYXZ= 1.1868 ZZXY= 0.0002 N-N= 6.491476169299D+02 E-N=-2.463402974453D+03 KE= 4.958692794563D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168152 29.026224 2 O -19.168147 29.026395 3 O -10.286023 15.888300 4 O -10.237378 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887771 8 O -10.184997 15.891249 9 O -10.184982 15.885166 10 O -10.169177 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290473 13 O -1.006409 2.783779 14 O -0.830583 1.393775 15 O -0.761100 1.732919 16 O -0.735992 1.473513 17 O -0.729958 1.511906 18 O -0.641464 1.871428 19 O -0.607851 1.696784 20 O -0.606734 1.505113 21 O -0.585295 1.405903 22 O -0.528810 1.344185 23 O -0.500668 1.235626 24 O -0.494693 0.988544 25 O -0.470843 1.372456 26 O -0.453095 1.129763 27 O -0.451442 1.558030 28 O -0.439881 1.455835 29 O -0.408473 1.373784 30 O -0.397517 1.222880 31 O -0.388483 1.335260 32 O -0.379533 1.737949 33 O -0.362681 1.577230 34 O -0.351211 2.030556 35 O -0.345828 1.372184 36 O -0.328507 2.080184 37 O -0.322521 1.474488 38 O -0.317248 1.376126 39 O -0.274650 1.485682 40 O -0.196482 1.364460 41 O -0.190513 1.731282 42 V -0.004619 1.485936 43 V 0.015433 1.609504 44 V 0.081001 0.915247 45 V 0.109309 1.687734 46 V 0.112677 1.183734 47 V 0.119648 0.934079 48 V 0.130578 1.027789 49 V 0.133835 1.168553 50 V 0.145660 1.769762 51 V 0.154508 1.476229 52 V 0.169647 1.340452 53 V 0.171652 1.165855 54 V 0.175191 1.480882 55 V 0.180016 1.674114 56 V 0.197236 1.280000 57 V 0.202998 1.210209 58 V 0.212502 2.247327 59 V 0.242898 1.377325 60 V 0.243186 1.426389 61 V 0.247894 1.298381 62 V 0.305769 1.659864 63 V 0.317430 1.461579 64 V 0.328675 1.784354 65 V 0.375844 2.420557 66 V 0.435525 1.974858 67 V 0.470781 1.836055 68 V 0.482678 1.849514 69 V 0.487317 1.723812 70 V 0.505735 1.943510 71 V 0.530408 2.089452 72 V 0.534095 2.108454 73 V 0.546821 2.682764 74 V 0.570173 2.010622 75 V 0.573648 2.105145 76 V 0.582498 1.892916 77 V 0.582921 2.333148 78 V 0.605968 2.037501 79 V 0.626448 1.941503 80 V 0.646685 2.544757 81 V 0.651717 2.585752 82 V 0.680284 2.396484 83 V 0.691774 2.207496 84 V 0.725478 2.419976 85 V 0.738150 2.502929 86 V 0.747114 2.102221 87 V 0.763059 2.595394 88 V 0.804860 2.689966 89 V 0.813033 2.493400 90 V 0.824738 2.636197 91 V 0.835677 2.550318 92 V 0.847813 2.543790 93 V 0.849115 2.717485 94 V 0.859109 2.467552 95 V 0.866605 2.758923 96 V 0.882294 2.477119 97 V 0.888054 2.763389 98 V 0.891083 2.716571 99 V 0.897249 2.421038 100 V 0.904017 2.640438 101 V 0.919501 2.645873 102 V 0.950549 2.581709 103 V 0.962275 2.723168 104 V 0.973369 2.502725 105 V 0.985606 2.701707 106 V 1.011359 2.626900 107 V 1.053437 2.444094 108 V 1.076108 2.863439 109 V 1.120444 2.670272 110 V 1.129667 2.448833 111 V 1.140320 2.491337 112 V 1.148101 2.912339 113 V 1.199617 2.731645 114 V 1.202986 2.410018 115 V 1.251520 2.443015 116 V 1.289971 2.614486 117 V 1.314335 3.088380 118 V 1.329325 2.513766 119 V 1.399921 2.550919 120 V 1.415034 2.593795 121 V 1.441401 2.613802 122 V 1.462981 2.614752 123 V 1.486730 2.665659 124 V 1.533142 2.751285 125 V 1.563852 2.815585 126 V 1.584152 2.784673 127 V 1.629004 2.826467 128 V 1.644021 2.794666 129 V 1.679867 2.875113 130 V 1.732419 2.883852 131 V 1.746852 2.873362 132 V 1.759803 3.108720 133 V 1.792155 3.008169 134 V 1.857996 3.081153 135 V 1.870900 3.167624 136 V 1.893804 3.375220 137 V 1.898640 3.266060 138 V 1.944175 3.272849 139 V 1.961282 3.454078 140 V 1.963136 3.439875 141 V 1.988859 3.731330 142 V 2.013159 3.677592 143 V 2.015458 3.676205 144 V 2.023247 3.500493 145 V 2.059244 3.569062 146 V 2.077816 3.498412 147 V 2.098822 3.469764 148 V 2.113565 3.535435 149 V 2.181245 3.674390 150 V 2.183738 3.631581 151 V 2.237840 3.551393 152 V 2.261895 3.625874 153 V 2.278210 3.580886 154 V 2.279623 3.533972 155 V 2.316283 3.724487 156 V 2.318615 3.591506 157 V 2.372397 3.754117 158 V 2.414593 3.847200 159 V 2.448601 3.809363 160 V 2.459889 3.794942 161 V 2.464067 3.874427 162 V 2.482335 3.840177 163 V 2.510891 4.035293 164 V 2.550418 3.953389 165 V 2.590778 4.382868 166 V 2.633656 4.414805 167 V 2.648745 4.252935 168 V 2.674129 4.230543 169 V 2.691907 4.389544 170 V 2.701507 4.314837 171 V 2.754751 4.306796 172 V 2.767592 4.287622 173 V 2.803457 4.638521 174 V 2.888681 4.501872 175 V 2.896738 4.660067 176 V 2.943395 4.756897 177 V 3.132756 4.935409 178 V 3.137586 4.878562 179 V 4.011890 10.923897 180 V 4.124320 10.774095 181 V 4.127735 10.127374 182 V 4.223125 10.317920 183 V 4.288357 10.231824 184 V 4.360763 10.435637 185 V 4.379913 10.329750 186 V 4.448625 10.394570 187 V 4.509005 10.502710 188 V 4.603261 10.567487 189 V 4.870961 11.529691 Total kinetic energy from orbitals= 4.958692794563D+02 Exact polarizability: 113.354 -0.001 96.187 -1.770 -0.001 95.221 Approx polarizability: 162.474 -0.003 176.001 -16.890 -0.001 166.127 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 --- -520.9366 -6.3376 -4.7121 -4.5993 -0.0007 -0.0003 Low frequencies --- 0.0005 65.8866 111.1046 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1843472 6.7617893 5.4559117 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 -- -520.9366 65.8763 111.1039 Red. masses -- 7.0576 3.4204 2.2870 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5116 0.3409 1.2880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 2 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 3 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 6 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 7 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 8 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 9 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 10 1 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 11 1 0.06 -0.02 0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 12 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 13 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 14 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 15 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 19 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 22 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8502 162.6316 167.6157 Red. masses -- 4.4018 2.6032 4.6590 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 3 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 5 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 6 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 7 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 8 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 9 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 10 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 11 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 12 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 13 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 14 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 19 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 22 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 23 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 7 8 9 A A A Frequencies -- 232.5656 264.5697 391.1428 Red. masses -- 4.1729 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7799 3.5614 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 2 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 5 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 6 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 7 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 8 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 9 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 10 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 11 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 12 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 13 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 14 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 22 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 23 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 10 11 12 A A A Frequencies -- 527.5258 549.2879 582.5736 Red. masses -- 3.2830 5.4809 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0238 0.0082 1.1342 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.02 2 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 4 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 5 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 6 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 7 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 8 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 0.00 0.09 9 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 10 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 11 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 12 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 13 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 14 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 17 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 20 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 21 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 23 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3788 700.9931 744.6162 Red. masses -- 5.4916 1.1696 6.5796 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4055 19.8448 1.5313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 2 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 3 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 4 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 5 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 6 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 7 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 8 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 9 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 10 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 11 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 12 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 13 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 14 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 16 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 17 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 18 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 19 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 20 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 22 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.2000 817.5854 818.3793 Red. masses -- 1.1467 1.6030 1.5534 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4375 0.9507 26.6157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 2 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 4 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 5 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 6 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 7 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 8 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 9 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 10 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 11 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 12 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 13 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 14 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 17 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 0.38 0.18 -0.33 -0.01 0.02 0.04 -0.40 -0.20 0.48 20 1 0.38 -0.18 -0.33 0.01 0.02 -0.04 0.40 -0.20 -0.48 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 0.03 -0.03 0.02 -0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5992 849.3880 866.8414 Red. masses -- 1.9910 1.6199 3.8476 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6361 1.7943 11.9624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 2 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 5 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 6 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 7 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 8 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 9 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 10 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 11 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 12 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 13 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 14 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8625 961.4562 961.7348 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6564 0.1788 0.7942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 2 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 5 6 0.10 -0.04 0.11 0.02 0.03 0.01 0.07 0.04 0.01 6 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.01 -0.10 0.00 7 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 8 1 -0.10 -0.23 0.24 -0.31 0.09 0.13 -0.53 0.12 0.32 9 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 10 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 12 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.04 -0.11 0.11 13 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 14 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 18 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 19 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.01 0.01 20 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1011 1008.1350 1016.8855 Red. masses -- 3.5440 1.7772 5.8219 Frc consts -- 1.9732 1.0642 3.5470 IR Inten -- 62.0376 6.3549 2.2970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 2 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 4 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 5 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 6 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 7 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 8 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 9 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 10 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 11 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 12 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 13 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 14 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 18 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 19 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 20 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 22 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 23 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 28 29 30 A A A Frequencies -- 1024.9479 1051.8561 1072.3405 Red. masses -- 2.8537 2.0157 1.8904 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6121 5.3937 82.5884 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 0.04 -0.02 0.05 -0.01 -0.03 0.01 2 6 0.01 0.12 0.13 -0.04 -0.02 -0.05 -0.01 0.03 0.01 3 6 0.04 0.14 -0.04 0.08 0.04 -0.04 0.04 -0.01 -0.01 4 6 -0.03 -0.15 -0.05 -0.10 -0.01 0.14 -0.01 0.01 -0.01 5 6 -0.03 0.15 -0.05 0.10 -0.01 -0.14 -0.01 -0.01 -0.01 6 6 0.04 -0.14 -0.04 -0.08 0.04 0.04 0.04 0.01 -0.01 7 1 0.17 -0.11 0.07 0.06 -0.02 0.04 0.03 -0.10 -0.05 8 1 0.17 0.11 0.07 -0.06 -0.02 -0.04 0.03 0.10 -0.05 9 1 -0.19 0.16 -0.33 -0.12 0.07 0.08 -0.13 0.02 0.06 10 1 -0.04 -0.18 -0.05 -0.21 0.05 -0.40 0.05 0.14 0.04 11 1 -0.04 0.18 -0.05 0.21 0.05 0.40 0.05 -0.14 0.04 12 1 -0.19 -0.16 -0.33 0.12 0.07 -0.08 -0.13 -0.02 0.06 13 1 -0.18 -0.30 -0.14 0.40 -0.13 0.19 -0.02 -0.05 -0.04 14 1 -0.18 0.30 -0.14 -0.40 -0.13 -0.19 -0.02 0.05 -0.04 15 6 0.03 0.00 0.02 0.00 -0.01 0.00 0.13 0.00 0.01 16 6 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 0.06 0.10 0.05 17 6 -0.02 0.02 -0.03 0.03 -0.01 0.01 0.06 -0.10 0.05 18 1 0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 0.11 19 1 -0.05 -0.10 0.04 -0.01 0.01 -0.03 -0.27 0.52 -0.16 20 1 -0.05 0.10 0.04 0.01 0.01 0.03 -0.27 -0.52 -0.16 21 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 0.01 0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 23 8 0.01 -0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2236 1111.3742 1163.9584 Red. masses -- 3.0192 1.7462 1.5057 Frc consts -- 2.0757 1.2708 1.2019 IR Inten -- 1.4093 4.7883 9.4401 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 -0.10 -0.04 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 7 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 9 1 0.02 0.01 0.02 0.19 -0.02 0.24 0.01 0.00 0.05 10 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 11 1 0.01 0.03 0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 12 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 13 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 14 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 15 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 18 1 0.00 -0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 19 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 20 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 21 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 22 8 0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 23 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6611 1191.3267 1198.8631 Red. masses -- 1.1787 1.1627 1.9786 Frc consts -- 0.9796 0.9723 1.6755 IR Inten -- 65.1799 0.0073 235.7920 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 4 6 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 7 1 0.06 0.37 0.22 0.06 0.36 0.21 -0.03 -0.21 -0.12 8 1 0.06 -0.37 0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 9 1 -0.22 0.02 -0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 10 1 -0.03 -0.01 -0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 11 1 -0.03 0.01 -0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 12 1 -0.22 -0.02 -0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 13 1 0.14 0.28 0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 14 1 0.14 -0.28 0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 15 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 18 1 -0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 -0.05 19 1 0.03 -0.06 0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 20 1 0.03 0.06 0.07 0.03 0.00 -0.01 0.37 0.35 0.20 21 1 0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 0.04 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5623 1233.9262 1290.5952 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3203 4.8118 3.6958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 -0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 6 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 8 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 9 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 -0.01 0.01 10 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 11 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 12 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 13 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 14 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 17 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 18 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 19 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 20 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 21 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0148 1324.0185 1370.2919 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8605 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.01 0.06 0.13 0.05 0.05 0.08 0.05 5 6 0.00 0.00 -0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 6 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 7 1 0.00 -0.01 -0.01 0.04 0.14 0.12 0.03 0.23 0.13 8 1 0.00 -0.01 0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 9 1 0.00 0.00 0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 10 1 0.02 0.06 0.03 -0.13 -0.27 -0.13 -0.13 -0.29 -0.13 11 1 -0.02 0.06 -0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 12 1 0.00 0.00 -0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 13 1 0.00 -0.07 -0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 14 1 0.00 -0.07 0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1407 1459.6424 1461.2580 Red. masses -- 1.5824 1.3464 2.8436 Frc consts -- 1.8408 1.6901 3.5774 IR Inten -- 2.7883 5.4395 58.7642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 4 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 5 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 6 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 7 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 8 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 9 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 10 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 11 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 12 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 13 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 14 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.23 -0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.17 20 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 21 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 23 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5657 1518.1611 1539.0069 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7057 0.8048 9.8843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 2 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 3 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 4 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 5 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 6 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 7 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 8 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 9 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 10 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 11 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 12 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 13 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 14 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 19 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 20 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.9760 1573.4691 1613.1447 Red. masses -- 2.6951 1.2343 3.8025 Frc consts -- 3.9089 1.8005 5.8299 IR Inten -- 18.6385 1.2009 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.21 2 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.22 3 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 4 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 5 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 6 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 7 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 8 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 9 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 10 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 11 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 12 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 13 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 14 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 15 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 18 1 0.23 0.00 0.36 0.38 0.00 0.57 0.00 0.00 0.00 19 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 20 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 21 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7173 3016.4981 3032.3256 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7451 IR Inten -- 203.6871 36.2154 76.4878 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 5 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 10 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.48 -0.16 -0.14 11 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.50 0.17 -0.14 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.43 14 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.41 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4153 3058.2809 3111.4824 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2504 IR Inten -- 3.7400 54.7753 40.9682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.04 0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.37 0.13 0.09 -0.42 0.15 0.10 0.00 0.00 0.00 11 1 0.35 0.13 -0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.11 -0.20 0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 14 1 0.11 -0.21 -0.54 -0.10 0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 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 -0.12 0.00 0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3553 3163.3338 3182.8023 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9988 2.4073 29.6925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 7 1 0.13 -0.16 0.24 -0.08 0.11 -0.16 0.26 -0.31 0.49 8 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 -0.26 -0.31 -0.49 9 1 0.08 0.62 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 10 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 13 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 14 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3198.6339 3240.2338 3259.6157 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2848 0.3587 8.2294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 20 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.20 -0.44 0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.892891806.413941945.92176 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 -0.00001 Z -0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95341 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.1 (Joules/Mol) 121.38768 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.85 189.70 233.99 241.16 (Kelvin) 334.61 380.66 562.77 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.19 1332.11 1383.32 1383.72 1398.63 1450.48 1463.07 1474.67 1513.38 1542.86 1554.20 1599.02 1674.67 1708.78 1714.05 1724.89 1744.60 1775.34 1856.88 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.95 4268.44 4340.06 4362.83 4364.40 4400.18 4476.72 4547.04 4551.33 4579.34 4602.12 4661.97 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133089D-72 -72.875858 -167.802865 Total V=0 0.126422D+17 16.101824 37.075819 Vib (Bot) 0.279855D-86 -86.553066 -199.295800 Vib (Bot) 1 0.313246D+01 0.495885 1.141818 Vib (Bot) 2 0.184299D+01 0.265523 0.611390 Vib (Bot) 3 0.154547D+01 0.189060 0.435326 Vib (Bot) 4 0.124208D+01 0.094148 0.216784 Vib (Bot) 5 0.120324D+01 0.080352 0.185017 Vib (Bot) 6 0.845939D+00 -0.072661 -0.167308 Vib (Bot) 7 0.732480D+00 -0.135204 -0.311319 Vib (Bot) 8 0.458616D+00 -0.338551 -0.779543 Vib (Bot) 9 0.303866D+00 -0.517318 -1.191168 Vib (Bot) 10 0.285897D+00 -0.543790 -1.252124 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343646 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383770 Vib (V=0) 0.265837D+03 2.424616 5.582884 Vib (V=0) 1 0.367211D+01 0.564916 1.300767 Vib (V=0) 2 0.240961D+01 0.381947 0.879465 Vib (V=0) 3 0.212434D+01 0.327223 0.753460 Vib (V=0) 4 0.183894D+01 0.264567 0.609188 Vib (V=0) 5 0.180299D+01 0.255993 0.589447 Vib (V=0) 6 0.148266D+01 0.171040 0.393835 Vib (V=0) 7 0.138686D+01 0.142034 0.327045 Vib (V=0) 8 0.117847D+01 0.071320 0.164221 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645102D+06 5.809629 13.377164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000293 -0.000000245 -0.000000513 2 6 -0.000000723 0.000000189 0.000000666 3 6 -0.000000699 -0.000000775 -0.000002189 4 6 -0.000000817 0.000000235 -0.000000669 5 6 0.000000662 0.000000520 -0.000001568 6 6 -0.000001196 0.000000492 -0.000000291 7 1 -0.000001429 0.000000035 -0.000000010 8 1 -0.000001666 -0.000000252 0.000000049 9 1 0.000000116 0.000000473 -0.000000030 10 1 0.000000412 -0.000000348 -0.000001100 11 1 0.000000238 0.000000078 -0.000001930 12 1 0.000000125 -0.000000008 -0.000001009 13 1 0.000000527 -0.000000009 -0.000001011 14 1 0.000001445 0.000000217 -0.000000628 15 6 -0.000004708 0.000004058 0.000002284 16 6 -0.000003884 0.000004643 -0.000001764 17 6 -0.000001351 0.000002102 -0.000001435 18 1 -0.000001859 0.000002716 0.000002578 19 1 0.000000695 -0.000001069 0.000000729 20 1 0.000001388 -0.000000144 -0.000000208 21 1 0.000001688 -0.000000512 0.000002408 22 8 0.000004990 -0.000011336 0.000000181 23 8 0.000005752 -0.000001059 0.000005460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011336 RMS 0.000002311 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007231 RMS 0.000001049 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 --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14699 0.17378 Eigenvalues --- 0.22024 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32657 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40532 Eigenvalues --- 0.42060 0.42957 0.43982 Eigenvalue 1 is -2.81D-02 should be greater than 0.000000 Eigenvector: R16 R8 D83 D81 D96 1 0.54417 0.54416 0.15999 -0.15997 -0.14213 D90 D5 D11 D17 D47 1 0.14212 0.12527 -0.12527 0.11899 -0.11899 Angle between quadratic step and forces= 83.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013067 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34834 0.00000 0.00000 -0.00003 -0.00003 4.34831 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R11 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R12 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34830 0.00000 0.00000 0.00001 0.00001 4.34831 R17 4.42159 0.00000 0.00000 0.00040 0.00040 4.42199 R18 4.42231 0.00000 0.00000 -0.00033 -0.00033 4.42199 R19 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R20 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R21 2.68443 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R22 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R23 2.61425 0.00000 0.00000 0.00000 0.00000 2.61425 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63210 0.00001 0.00000 0.00002 0.00002 2.63212 R26 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.10610 0.00000 0.00000 -0.00003 -0.00003 2.10607 A8 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69848 0.00000 0.00000 0.00001 0.00001 1.69849 A10 2.02367 0.00000 0.00000 0.00001 0.00001 2.02368 A11 1.64388 0.00000 0.00000 0.00005 0.00005 1.64394 A12 1.73628 0.00000 0.00000 -0.00001 -0.00001 1.73626 A13 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.88599 0.00000 0.00000 -0.00002 -0.00002 1.88597 A15 1.92272 0.00000 0.00000 0.00001 0.00001 1.92274 A16 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A17 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A18 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A21 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A22 1.88595 0.00000 0.00000 0.00002 0.00002 1.88597 A23 1.92275 0.00000 0.00000 -0.00002 -0.00002 1.92274 A24 1.83825 0.00000 0.00000 -0.00001 -0.00001 1.83825 A25 2.10603 0.00000 0.00000 0.00004 0.00004 2.10607 A26 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A28 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A29 1.64398 0.00000 0.00000 -0.00004 -0.00004 1.64394 A30 1.73626 0.00000 0.00000 0.00001 0.00001 1.73626 A31 1.77326 0.00000 0.00000 -0.00015 -0.00015 1.77312 A32 1.77298 0.00000 0.00000 0.00014 0.00014 1.77312 A33 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 A34 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A35 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A36 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A37 1.91220 0.00000 0.00000 0.00000 0.00000 1.91220 A38 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A39 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A40 1.54611 0.00000 0.00000 -0.00006 -0.00006 1.54605 A41 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A42 2.22086 0.00000 0.00000 0.00002 0.00002 2.22089 A43 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A46 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A47 1.78489 0.00000 0.00000 -0.00005 -0.00005 1.78483 A48 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A49 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A50 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A51 1.81547 0.00000 0.00000 -0.00006 -0.00006 1.81541 A52 1.81537 0.00000 0.00000 0.00004 0.00004 1.81541 A53 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A54 1.84723 0.00000 0.00000 -0.00002 -0.00002 1.84721 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 -2.89303 0.00000 0.00000 0.00005 0.00005 -2.89298 D3 2.89293 0.00000 0.00000 0.00005 0.00005 2.89298 D4 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D5 -0.58100 0.00000 0.00000 0.00004 0.00004 -0.58096 D6 2.98727 0.00000 0.00000 -0.00003 -0.00003 2.98724 D7 1.15236 0.00000 0.00000 -0.00002 -0.00002 1.15234 D8 2.81013 0.00000 0.00000 0.00005 0.00005 2.81018 D9 0.09522 0.00000 0.00000 -0.00002 -0.00002 0.09520 D10 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73970 D11 0.58093 0.00000 0.00000 0.00004 0.00004 0.58096 D12 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D13 -1.15232 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D14 -2.81023 0.00000 0.00000 0.00005 0.00005 -2.81018 D15 -0.09520 0.00000 0.00000 0.00000 0.00000 -0.09520 D16 1.73971 0.00000 0.00000 -0.00001 -0.00001 1.73970 D17 -0.55023 0.00000 0.00000 -0.00025 -0.00025 -0.55048 D18 1.55835 0.00000 0.00000 -0.00027 -0.00027 1.55808 D19 -2.72517 0.00000 0.00000 -0.00026 -0.00026 -2.72543 D20 3.00553 0.00000 0.00000 -0.00019 -0.00019 3.00534 D21 -1.16907 0.00000 0.00000 -0.00021 -0.00021 -1.16928 D22 0.83059 0.00000 0.00000 -0.00020 -0.00020 0.83039 D23 1.21363 0.00000 0.00000 -0.00021 -0.00021 1.21342 D24 -2.96098 0.00000 0.00000 -0.00022 -0.00022 -2.96120 D25 -0.96132 0.00000 0.00000 -0.00021 -0.00021 -0.96153 D26 0.99665 0.00000 0.00000 -0.00014 -0.00014 0.99651 D27 -3.03975 0.00000 0.00000 -0.00012 -0.00012 -3.03987 D28 -1.00134 0.00000 0.00000 -0.00010 -0.00010 -1.00145 D29 -1.12694 0.00000 0.00000 -0.00012 -0.00012 -1.12706 D30 1.11984 0.00000 0.00000 -0.00009 -0.00009 1.11975 D31 -3.12494 0.00000 0.00000 -0.00008 -0.00008 -3.12502 D32 3.11079 0.00000 0.00000 -0.00014 -0.00014 3.11066 D33 -0.92560 0.00000 0.00000 -0.00012 -0.00012 -0.92572 D34 1.11280 0.00000 0.00000 -0.00010 -0.00010 1.11270 D35 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D36 2.09697 0.00000 0.00000 0.00035 0.00035 2.09732 D37 -2.16766 0.00000 0.00000 0.00035 0.00035 -2.16731 D38 -2.09767 0.00000 0.00000 0.00036 0.00036 -2.09732 D39 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D40 2.01818 0.00000 0.00000 0.00037 0.00037 2.01855 D41 2.16697 0.00000 0.00000 0.00035 0.00035 2.16732 D42 -2.01892 0.00000 0.00000 0.00037 0.00037 -2.01855 D43 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D44 0.61960 0.00000 0.00000 0.00020 0.00020 0.61980 D45 -1.57390 0.00000 0.00000 0.00019 0.00019 -1.57371 D46 2.64937 0.00000 0.00000 0.00019 0.00019 2.64956 D47 0.55073 0.00000 0.00000 -0.00025 -0.00025 0.55048 D48 -3.00516 0.00000 0.00000 -0.00018 -0.00018 -3.00534 D49 -1.21322 0.00000 0.00000 -0.00020 -0.00020 -1.21342 D50 -1.55782 0.00000 0.00000 -0.00026 -0.00026 -1.55809 D51 1.16948 0.00000 0.00000 -0.00020 -0.00020 1.16928 D52 2.96141 0.00000 0.00000 -0.00021 -0.00021 2.96120 D53 2.72568 0.00000 0.00000 -0.00026 -0.00026 2.72543 D54 -0.83020 0.00000 0.00000 -0.00019 -0.00019 -0.83039 D55 0.96173 0.00000 0.00000 -0.00021 -0.00021 0.96153 D56 1.57351 0.00000 0.00000 0.00020 0.00020 1.57371 D57 -0.62001 0.00000 0.00000 0.00021 0.00021 -0.61980 D58 -2.64976 0.00000 0.00000 0.00020 0.00020 -2.64956 D59 -0.99636 0.00000 0.00000 -0.00015 -0.00015 -0.99651 D60 3.04001 0.00000 0.00000 -0.00015 -0.00015 3.03987 D61 1.00159 0.00000 0.00000 -0.00014 -0.00014 1.00145 D62 1.12718 0.00000 0.00000 -0.00012 -0.00012 1.12706 D63 -1.11963 0.00000 0.00000 -0.00012 -0.00012 -1.11975 D64 3.12513 0.00000 0.00000 -0.00011 -0.00011 3.12502 D65 -3.11052 0.00000 0.00000 -0.00014 -0.00014 -3.11066 D66 0.92586 0.00000 0.00000 -0.00014 -0.00014 0.92572 D67 -1.11256 0.00000 0.00000 -0.00013 -0.00013 -1.11270 D68 0.34182 0.00000 0.00000 -0.00033 -0.00033 0.34149 D69 -0.34115 0.00000 0.00000 -0.00035 -0.00035 -0.34149 D70 1.78336 0.00000 0.00000 -0.00011 -0.00011 1.78325 D71 -2.37592 0.00000 0.00000 -0.00011 -0.00011 -2.37603 D72 -0.30134 0.00000 0.00000 -0.00010 -0.00010 -0.30144 D73 -1.78341 0.00000 0.00000 0.00016 0.00016 -1.78325 D74 2.37587 0.00000 0.00000 0.00016 0.00016 2.37604 D75 0.30130 0.00000 0.00000 0.00013 0.00013 0.30144 D76 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D77 -1.77292 0.00000 0.00000 0.00007 0.00007 -1.77285 D78 1.91784 0.00000 0.00000 0.00010 0.00010 1.91794 D79 1.77276 0.00000 0.00000 0.00009 0.00009 1.77285 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 -2.59242 0.00000 0.00000 0.00003 0.00003 -2.59239 D82 -1.91806 0.00000 0.00000 0.00012 0.00012 -1.91794 D83 2.59236 0.00000 0.00000 0.00003 0.00003 2.59239 D84 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D85 0.64740 0.00000 0.00000 0.00017 0.00017 0.64757 D86 -1.28063 0.00000 0.00000 0.00022 0.00022 -1.28041 D87 2.44514 0.00000 0.00000 0.00019 0.00019 2.44533 D88 -2.16053 0.00000 0.00000 -0.00012 -0.00012 -2.16065 D89 -0.18705 0.00000 0.00000 -0.00012 -0.00012 -0.18717 D90 2.47182 0.00000 0.00000 -0.00008 -0.00008 2.47174 D91 -0.64773 0.00000 0.00000 0.00016 0.00016 -0.64757 D92 1.28019 0.00000 0.00000 0.00022 0.00022 1.28041 D93 -2.44552 0.00000 0.00000 0.00019 0.00019 -2.44533 D94 2.16064 0.00000 0.00000 0.00001 0.00001 2.16065 D95 0.18714 0.00000 0.00000 0.00003 0.00003 0.18717 D96 -2.47179 0.00000 0.00000 0.00005 0.00005 -2.47174 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.461083D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.301 -DE/DX = 0.0 ! ! R17 R(13,20) 2.3398 -DE/DX = 0.0 ! ! R18 R(14,19) 2.3402 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5409 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7621 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1313 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7622 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1303 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6708 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0006 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3156 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9479 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.1876 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.4813 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8254 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.0592 -DE/DX = 0.0 ! ! A15 A(3,4,13) 110.164 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.1842 -DE/DX = 0.0 ! ! A17 A(5,4,13) 110.9631 -DE/DX = 0.0 ! ! A18 A(10,4,13) 105.3231 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8254 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.1841 -DE/DX = 0.0 ! ! A21 A(4,5,14) 110.9626 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.0571 -DE/DX = 0.0 ! ! A23 A(6,5,14) 110.1657 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.3242 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6668 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0005 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.318 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9492 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1929 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4802 -DE/DX = 0.0 ! ! A31 A(4,13,20) 101.6005 -DE/DX = 0.0 ! ! A32 A(5,14,19) 101.5843 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.584 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8916 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8899 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.5597 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.561 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2927 -DE/DX = 0.0 ! ! A39 A(6,16,17) 107.051 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.5855 -DE/DX = 0.0 ! ! A41 A(6,16,23) 102.261 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.2461 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9515 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.4616 -DE/DX = 0.0 ! ! A45 A(3,17,16) 107.0498 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.5789 -DE/DX = 0.0 ! ! A47 A(3,17,22) 102.2665 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2475 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9519 -DE/DX = 0.0 ! ! A50 A(20,17,22) 116.4616 -DE/DX = 0.0 ! ! A51 A(14,19,16) 104.0187 -DE/DX = 0.0 ! ! A52 A(13,20,17) 104.0128 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8373 -DE/DX = 0.0 ! ! A54 A(15,23,16) 105.8386 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0037 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.7585 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 165.7527 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0021 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -33.289 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.1579 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 66.0255 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 161.0087 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.4556 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -99.6769 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 33.2846 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.1552 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0229 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -161.0146 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.4544 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 99.6779 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -31.5258 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 89.2869 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -156.1409 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.2042 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.983 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 47.5891 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 69.5357 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -169.6516 -DE/DX = 0.0 ! ! D25 D(17,3,4,13) -55.0794 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.1037 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.1649 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -57.3728 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.5691 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 64.1623 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) -179.0456 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.2354 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) -53.0332 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) 63.7589 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0189 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 120.1473 -DE/DX = 0.0 ! ! D37 D(3,4,5,14) -124.1979 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -120.1878 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0216 -DE/DX = 0.0 ! ! D40 D(10,4,5,14) 115.6331 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 124.1584 -DE/DX = 0.0 ! ! D42 D(13,4,5,11) -115.6754 -DE/DX = 0.0 ! ! D43 D(13,4,5,14) -0.0207 -DE/DX = 0.0 ! ! D44 D(3,4,13,20) 35.5003 -DE/DX = 0.0 ! ! D45 D(5,4,13,20) -90.1779 -DE/DX = 0.0 ! ! D46 D(10,4,13,20) 151.7978 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 31.5544 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.1828 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -69.5125 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -89.2567 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 67.0061 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 169.6764 -DE/DX = 0.0 ! ! D53 D(14,5,6,1) 156.1702 -DE/DX = 0.0 ! ! D54 D(14,5,6,12) -47.567 -DE/DX = 0.0 ! ! D55 D(14,5,6,16) 55.1033 -DE/DX = 0.0 ! ! D56 D(4,5,14,19) 90.1553 -DE/DX = 0.0 ! ! D57 D(6,5,14,19) -35.5238 -DE/DX = 0.0 ! ! D58 D(11,5,14,19) -151.8202 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) -57.0875 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) 174.18 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) 57.3867 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) 64.5826 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) -64.1499 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) 179.0568 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.2194 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) 53.048 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) -63.7453 -DE/DX = 0.0 ! ! D68 D(4,13,20,17) 19.5846 -DE/DX = 0.0 ! ! D69 D(5,14,19,16) -19.5462 -DE/DX = 0.0 ! ! D70 D(18,15,22,17) 102.1788 -DE/DX = 0.0 ! ! D71 D(21,15,22,17) -136.1302 -DE/DX = 0.0 ! ! D72 D(23,15,22,17) -17.2653 -DE/DX = 0.0 ! ! D73 D(18,15,23,16) -102.1817 -DE/DX = 0.0 ! ! D74 D(21,15,23,16) 136.1276 -DE/DX = 0.0 ! ! D75 D(22,15,23,16) 17.2635 -DE/DX = 0.0 ! ! D76 D(6,16,17,3) -0.0092 -DE/DX = 0.0 ! ! D77 D(6,16,17,20) -101.5811 -DE/DX = 0.0 ! ! D78 D(6,16,17,22) 109.8844 -DE/DX = 0.0 ! ! D79 D(19,16,17,3) 101.5719 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D81 D(19,16,17,22) -148.5345 -DE/DX = 0.0 ! ! D82 D(23,16,17,3) -109.8969 -DE/DX = 0.0 ! ! D83 D(23,16,17,20) 148.5313 -DE/DX = 0.0 ! ! D84 D(23,16,17,22) -0.0033 -DE/DX = 0.0 ! ! D85 D(6,16,19,14) 37.0934 -DE/DX = 0.0 ! ! D86 D(17,16,19,14) -73.3748 -DE/DX = 0.0 ! ! D87 D(23,16,19,14) 140.0963 -DE/DX = 0.0 ! ! D88 D(6,16,23,15) -123.7893 -DE/DX = 0.0 ! ! D89 D(17,16,23,15) -10.7172 -DE/DX = 0.0 ! ! D90 D(19,16,23,15) 141.6247 -DE/DX = 0.0 ! ! D91 D(3,17,20,13) -37.1123 -DE/DX = 0.0 ! ! D92 D(16,17,20,13) 73.3495 -DE/DX = 0.0 ! ! D93 D(22,17,20,13) -140.118 -DE/DX = 0.0 ! ! D94 D(3,17,22,15) 123.7958 -DE/DX = 0.0 ! ! D95 D(16,17,22,15) 10.7223 -DE/DX = 0.0 ! ! D96 D(20,17,22,15) -141.6231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d)|C9H12O2|CD2413|20- Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.813557,-0.705594,1.466809|C, -0.813679,0.70584,1.466705|C,-1.102906,1.36641,0.286853|C,-2.082692,0. 778714,-0.707501|C,-2.082789,-0.778948,-0.707196|C,-1.102749,-1.366376 ,0.287065|H,-0.3702,-1.245119,2.299927|H,-0.370446,1.245566,2.299759|H ,-0.964136,2.445361,0.238184|H,-3.087759,1.139875,-0.449436|H,-3.08780 5,-1.13988,-0.44861|H,-0.96384,-2.445316,0.238551|H,-1.882579,1.171447 ,-1.713497|H,-1.883088,-1.17209,-1.713111|C,2.587436,-0.00004,0.20758| C,0.755773,-0.691675,-0.889956|C,0.755803,0.691726,-0.889921|H,3.49467 8,-0.00003,-0.422416|H,0.450545,-1.346156,-1.694893|H,0.450609,1.34628 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00000070,0.00000078,0.00000219,0.00000082,-0.00000023,0.00000067,-0.00 000066,-0.00000052,0.00000157,0.00000120,-0.00000049,0.00000029,0.0000 0143,-0.00000004,0.00000001,0.00000167,0.00000025,-0.00000005,-0.00000 012,-0.00000047,0.00000003,-0.00000041,0.00000035,0.00000110,-0.000000 24,-0.00000008,0.00000193,-0.00000012,0.,0.00000101,-0.00000053,0.,0.0 0000101,-0.00000144,-0.00000022,0.00000063,0.00000471,-0.00000406,-0.0 0000228,0.00000388,-0.00000464,0.00000176,0.00000135,-0.00000210,0.000 00143,0.00000186,-0.00000272,-0.00000258,-0.00000070,0.00000107,-0.000 00073,-0.00000139,0.00000014,0.00000021,-0.00000169,0.00000051,-0.0000 0241,-0.00000499,0.00001134,-0.00000018,-0.00000575,0.00000106,-0.0000 0546|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 13 minutes 3.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 23:57:26 2017.