Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6596. 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 18-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631endo. chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=101,11=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97778 0.46667 0. C -1.10117 1.0983 1.37089 C 0.33868 0.99576 -0.63532 C 0.33867 2.54233 -0.63542 C -1.10087 2.4397 1.37098 H 1.20004 0.61324 -0.05948 H 0.45511 0.60361 -1.65938 H 0.4547 2.93435 -1.65962 H 1.20024 2.92498 -0.06003 H -1.17917 0.45932 2.23583 H -1.17876 3.0786 2.236 C -0.97758 3.07148 0.00019 C -2.12935 2.54854 -0.90134 C -2.12939 0.98982 -0.90148 O -3.42438 2.92117 -0.38227 O -3.42438 0.61709 -0.38236 C -4.02717 1.7691 0.23649 H -0.9945 4.17755 0.04595 H -0.99494 -0.6394 0.04553 H -2.10648 0.53553 -1.90969 H -2.10648 3.00302 -1.90947 H -5.09017 1.76912 -0.03927 H -3.80836 1.76902 1.31351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,3) 1.5546 estimate D2E/DX2 ! ! R3 R(1,14) 1.5532 estimate D2E/DX2 ! ! R4 R(1,19) 1.1071 estimate D2E/DX2 ! ! R5 R(2,5) 1.3414 estimate D2E/DX2 ! ! R6 R(2,10) 1.0782 estimate D2E/DX2 ! ! R7 R(3,4) 1.5466 estimate D2E/DX2 ! ! R8 R(3,6) 1.1045 estimate D2E/DX2 ! ! R9 R(3,7) 1.1027 estimate D2E/DX2 ! ! R10 R(4,8) 1.1028 estimate D2E/DX2 ! ! R11 R(4,9) 1.1044 estimate D2E/DX2 ! ! R12 R(4,12) 1.5545 estimate D2E/DX2 ! ! R13 R(5,11) 1.0782 estimate D2E/DX2 ! ! R14 R(5,12) 1.5144 estimate D2E/DX2 ! ! R15 R(12,13) 1.5533 estimate D2E/DX2 ! ! R16 R(12,18) 1.1071 estimate D2E/DX2 ! ! R17 R(13,14) 1.5587 estimate D2E/DX2 ! ! R18 R(13,15) 1.4441 estimate D2E/DX2 ! ! R19 R(13,21) 1.1061 estimate D2E/DX2 ! ! R20 R(14,16) 1.4441 estimate D2E/DX2 ! ! R21 R(14,20) 1.1061 estimate D2E/DX2 ! ! R22 R(15,17) 1.44 estimate D2E/DX2 ! ! R23 R(16,17) 1.4399 estimate D2E/DX2 ! ! R24 R(17,22) 1.0982 estimate D2E/DX2 ! ! R25 R(17,23) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.2771 estimate D2E/DX2 ! ! A2 A(2,1,14) 108.9344 estimate D2E/DX2 ! ! A3 A(2,1,19) 112.2211 estimate D2E/DX2 ! ! A4 A(3,1,14) 106.0239 estimate D2E/DX2 ! ! A5 A(3,1,19) 111.7131 estimate D2E/DX2 ! ! A6 A(14,1,19) 110.4177 estimate D2E/DX2 ! ! A7 A(1,2,5) 114.6525 estimate D2E/DX2 ! ! A8 A(1,2,10) 119.0055 estimate D2E/DX2 ! ! A9 A(5,2,10) 126.342 estimate D2E/DX2 ! ! A10 A(1,3,4) 109.8998 estimate D2E/DX2 ! ! A11 A(1,3,6) 109.2375 estimate D2E/DX2 ! ! A12 A(1,3,7) 110.3588 estimate D2E/DX2 ! ! A13 A(4,3,6) 110.2662 estimate D2E/DX2 ! ! A14 A(4,3,7) 110.8274 estimate D2E/DX2 ! ! A15 A(6,3,7) 106.1804 estimate D2E/DX2 ! ! A16 A(3,4,8) 110.827 estimate D2E/DX2 ! ! A17 A(3,4,9) 110.2693 estimate D2E/DX2 ! ! A18 A(3,4,12) 109.8996 estimate D2E/DX2 ! ! A19 A(8,4,9) 106.177 estimate D2E/DX2 ! ! A20 A(8,4,12) 110.3545 estimate D2E/DX2 ! ! A21 A(9,4,12) 109.2428 estimate D2E/DX2 ! ! A22 A(2,5,11) 126.3412 estimate D2E/DX2 ! ! A23 A(2,5,12) 114.654 estimate D2E/DX2 ! ! A24 A(11,5,12) 119.0049 estimate D2E/DX2 ! ! A25 A(4,12,5) 107.2793 estimate D2E/DX2 ! ! A26 A(4,12,13) 106.0177 estimate D2E/DX2 ! ! A27 A(4,12,18) 111.7096 estimate D2E/DX2 ! ! A28 A(5,12,13) 108.938 estimate D2E/DX2 ! ! A29 A(5,12,18) 112.2168 estimate D2E/DX2 ! ! A30 A(13,12,18) 110.4258 estimate D2E/DX2 ! ! A31 A(12,13,14) 109.6773 estimate D2E/DX2 ! ! A32 A(12,13,15) 111.6826 estimate D2E/DX2 ! ! A33 A(12,13,21) 112.0445 estimate D2E/DX2 ! ! A34 A(14,13,15) 104.9543 estimate D2E/DX2 ! ! A35 A(14,13,21) 114.2564 estimate D2E/DX2 ! ! A36 A(15,13,21) 103.8947 estimate D2E/DX2 ! ! A37 A(1,14,13) 109.6789 estimate D2E/DX2 ! ! A38 A(1,14,16) 111.6728 estimate D2E/DX2 ! ! A39 A(1,14,20) 112.0456 estimate D2E/DX2 ! ! A40 A(13,14,16) 104.9567 estimate D2E/DX2 ! ! A41 A(13,14,20) 114.255 estimate D2E/DX2 ! ! A42 A(16,14,20) 103.9005 estimate D2E/DX2 ! ! A43 A(13,15,17) 108.8698 estimate D2E/DX2 ! ! A44 A(14,16,17) 108.869 estimate D2E/DX2 ! ! A45 A(15,17,16) 106.2697 estimate D2E/DX2 ! ! A46 A(15,17,22) 107.2948 estimate D2E/DX2 ! ! A47 A(15,17,23) 109.7438 estimate D2E/DX2 ! ! A48 A(16,17,22) 107.2958 estimate D2E/DX2 ! ! A49 A(16,17,23) 109.7409 estimate D2E/DX2 ! ! A50 A(22,17,23) 116.0272 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 57.648 estimate D2E/DX2 ! ! D2 D(3,1,2,10) -122.3455 estimate D2E/DX2 ! ! D3 D(14,1,2,5) -56.7024 estimate D2E/DX2 ! ! D4 D(14,1,2,10) 123.3041 estimate D2E/DX2 ! ! D5 D(19,1,2,5) -179.2873 estimate D2E/DX2 ! ! D6 D(19,1,2,10) 0.7192 estimate D2E/DX2 ! ! D7 D(2,1,3,4) -54.7574 estimate D2E/DX2 ! ! D8 D(2,1,3,6) 66.3396 estimate D2E/DX2 ! ! D9 D(2,1,3,7) -177.2815 estimate D2E/DX2 ! ! D10 D(14,1,3,4) 61.5304 estimate D2E/DX2 ! ! D11 D(14,1,3,6) -177.3726 estimate D2E/DX2 ! ! D12 D(14,1,3,7) -60.9937 estimate D2E/DX2 ! ! D13 D(19,1,3,4) -178.135 estimate D2E/DX2 ! ! D14 D(19,1,3,6) -57.038 estimate D2E/DX2 ! ! D15 D(19,1,3,7) 59.3409 estimate D2E/DX2 ! ! D16 D(2,1,14,13) 53.7683 estimate D2E/DX2 ! ! D17 D(2,1,14,16) -62.149 estimate D2E/DX2 ! ! D18 D(2,1,14,20) -178.242 estimate D2E/DX2 ! ! D19 D(3,1,14,13) -61.3949 estimate D2E/DX2 ! ! D20 D(3,1,14,16) -177.3121 estimate D2E/DX2 ! ! D21 D(3,1,14,20) 66.5948 estimate D2E/DX2 ! ! D22 D(19,1,14,13) 177.4319 estimate D2E/DX2 ! ! D23 D(19,1,14,16) 61.5146 estimate D2E/DX2 ! ! D24 D(19,1,14,20) -54.5784 estimate D2E/DX2 ! ! D25 D(1,2,5,11) 179.9942 estimate D2E/DX2 ! ! D26 D(1,2,5,12) 0.0167 estimate D2E/DX2 ! ! D27 D(10,2,5,11) -0.0128 estimate D2E/DX2 ! ! D28 D(10,2,5,12) -179.9903 estimate D2E/DX2 ! ! D29 D(1,3,4,8) -122.2243 estimate D2E/DX2 ! ! D30 D(1,3,4,9) 120.5018 estimate D2E/DX2 ! ! D31 D(1,3,4,12) 0.0163 estimate D2E/DX2 ! ! D32 D(6,3,4,8) 117.2986 estimate D2E/DX2 ! ! D33 D(6,3,4,9) 0.0247 estimate D2E/DX2 ! ! D34 D(6,3,4,12) -120.4607 estimate D2E/DX2 ! ! D35 D(7,3,4,8) 0.0222 estimate D2E/DX2 ! ! D36 D(7,3,4,9) -117.2517 estimate D2E/DX2 ! ! D37 D(7,3,4,12) 122.2629 estimate D2E/DX2 ! ! D38 D(3,4,12,5) 54.7385 estimate D2E/DX2 ! ! D39 D(3,4,12,13) -61.5514 estimate D2E/DX2 ! ! D40 D(3,4,12,18) 178.11 estimate D2E/DX2 ! ! D41 D(8,4,12,5) 177.2591 estimate D2E/DX2 ! ! D42 D(8,4,12,13) 60.9691 estimate D2E/DX2 ! ! D43 D(8,4,12,18) -59.3694 estimate D2E/DX2 ! ! D44 D(9,4,12,5) -66.3655 estimate D2E/DX2 ! ! D45 D(9,4,12,13) 177.3445 estimate D2E/DX2 ! ! D46 D(9,4,12,18) 57.006 estimate D2E/DX2 ! ! D47 D(2,5,12,4) -57.6683 estimate D2E/DX2 ! ! D48 D(2,5,12,13) 56.6777 estimate D2E/DX2 ! ! D49 D(2,5,12,18) 179.2726 estimate D2E/DX2 ! ! D50 D(11,5,12,4) 122.3524 estimate D2E/DX2 ! ! D51 D(11,5,12,13) -123.3016 estimate D2E/DX2 ! ! D52 D(11,5,12,18) -0.7067 estimate D2E/DX2 ! ! D53 D(4,12,13,14) 61.3937 estimate D2E/DX2 ! ! D54 D(4,12,13,15) 177.3128 estimate D2E/DX2 ! ! D55 D(4,12,13,21) -66.5958 estimate D2E/DX2 ! ! D56 D(5,12,13,14) -53.7706 estimate D2E/DX2 ! ! D57 D(5,12,13,15) 62.1486 estimate D2E/DX2 ! ! D58 D(5,12,13,21) 178.2399 estimate D2E/DX2 ! ! D59 D(18,12,13,14) -177.4366 estimate D2E/DX2 ! ! D60 D(18,12,13,15) -61.5175 estimate D2E/DX2 ! ! D61 D(18,12,13,21) 54.5739 estimate D2E/DX2 ! ! D62 D(12,13,14,1) 0.0045 estimate D2E/DX2 ! ! D63 D(12,13,14,16) 120.1041 estimate D2E/DX2 ! ! D64 D(12,13,14,20) -126.7483 estimate D2E/DX2 ! ! D65 D(15,13,14,1) -120.1046 estimate D2E/DX2 ! ! D66 D(15,13,14,16) -0.0049 estimate D2E/DX2 ! ! D67 D(15,13,14,20) 113.1427 estimate D2E/DX2 ! ! D68 D(21,13,14,1) 126.7555 estimate D2E/DX2 ! ! D69 D(21,13,14,16) -113.1449 estimate D2E/DX2 ! ! D70 D(21,13,14,20) 0.0028 estimate D2E/DX2 ! ! D71 D(12,13,15,17) -103.875 estimate D2E/DX2 ! ! D72 D(14,13,15,17) 14.8928 estimate D2E/DX2 ! ! D73 D(21,13,15,17) 135.1653 estimate D2E/DX2 ! ! D74 D(1,14,16,17) 103.8813 estimate D2E/DX2 ! ! D75 D(13,14,16,17) -14.8846 estimate D2E/DX2 ! ! D76 D(20,14,16,17) -135.1592 estimate D2E/DX2 ! ! D77 D(13,15,17,16) -24.4442 estimate D2E/DX2 ! ! D78 D(13,15,17,22) -138.9789 estimate D2E/DX2 ! ! D79 D(13,15,17,23) 94.1486 estimate D2E/DX2 ! ! D80 D(14,16,17,15) 24.4404 estimate D2E/DX2 ! ! D81 D(14,16,17,22) 138.9745 estimate D2E/DX2 ! ! D82 D(14,16,17,23) -94.1544 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 -0.977778 0.466667 0.000000 2 6 0 -1.101175 1.098300 1.370893 3 6 0 0.338680 0.995765 -0.635319 4 6 0 0.338671 2.542326 -0.635422 5 6 0 -1.100867 2.439703 1.370981 6 1 0 1.200044 0.613238 -0.059480 7 1 0 0.455109 0.603614 -1.659378 8 1 0 0.454703 2.934348 -1.659618 9 1 0 1.200238 2.924985 -0.060033 10 1 0 -1.179167 0.459323 2.235829 11 1 0 -1.178761 3.078598 2.236004 12 6 0 -0.977584 3.071477 0.000188 13 6 0 -2.129354 2.548540 -0.901343 14 6 0 -2.129386 0.989818 -0.901476 15 8 0 -3.424382 2.921167 -0.382270 16 8 0 -3.424377 0.617095 -0.382358 17 6 0 -4.027175 1.769098 0.236493 18 1 0 -0.994499 4.177547 0.045953 19 1 0 -0.994942 -0.639399 0.045529 20 1 0 -2.106479 0.535533 -1.909685 21 1 0 -2.106477 3.003025 -1.909472 22 1 0 -5.090170 1.769116 -0.039269 23 1 0 -3.808364 1.769022 1.313507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514442 0.000000 3 C 1.554554 2.471555 0.000000 4 C 2.538732 2.860711 1.546561 0.000000 5 C 2.405745 1.341403 2.860506 2.471529 0.000000 6 H 2.183559 2.752610 1.104475 2.189761 3.267474 7 H 2.196692 3.442278 1.102740 2.195597 3.869801 8 H 3.300876 3.869861 2.195622 1.102779 3.442238 9 H 3.284918 3.268154 2.189778 1.104445 2.752886 10 H 2.244893 1.078188 3.291674 3.858344 2.162406 11 H 3.444168 2.162410 3.858149 3.291698 1.078202 12 C 2.604810 2.405729 2.538701 1.554519 1.514401 13 C 2.544158 2.885031 2.927981 2.482317 2.496615 14 C 1.553238 2.496527 2.482383 2.927861 2.885148 15 O 3.486628 3.434198 4.234601 3.790537 2.950325 16 O 2.480861 2.950036 3.790512 4.234511 3.434355 17 C 3.324316 3.209098 4.518716 4.518709 3.209370 18 H 3.711202 3.353894 3.516424 2.217107 2.187948 19 H 1.107136 2.188029 2.217175 3.516474 3.353940 20 H 2.219370 3.477001 2.795465 3.410238 3.924269 21 H 3.369445 3.924207 3.410477 2.795388 3.477061 22 H 4.313894 4.283764 5.515955 5.515938 4.284044 23 H 3.381368 2.789630 4.646915 4.646958 2.789920 6 7 8 9 10 6 H 0.000000 7 H 1.764850 0.000000 8 H 2.916081 2.330734 0.000000 9 H 2.311747 2.915799 1.764818 0.000000 10 H 3.309498 4.226620 4.895895 4.124565 0.000000 11 H 4.123828 4.895822 4.226687 3.309837 2.619275 12 C 3.284595 3.301078 2.196635 2.183574 3.444136 13 C 3.941956 3.322168 2.720511 3.454808 3.887098 14 C 3.454833 2.720879 3.321670 3.941991 3.320696 15 O 5.178421 4.696010 4.084004 4.635834 4.237465 16 O 4.635681 4.084284 4.695563 5.178544 3.452646 17 C 5.361663 5.004353 5.004026 5.361889 3.718065 18 H 4.187055 4.216932 2.560215 2.529232 4.319126 19 H 2.529445 2.560163 4.216713 4.187456 2.457345 20 H 3.789775 2.574689 3.518025 4.479405 4.248647 21 H 4.479580 3.518727 2.574255 3.789575 4.951146 22 H 6.395565 5.893494 5.893124 6.395756 4.710369 23 H 5.320252 5.326671 5.326462 5.320616 3.078744 11 12 13 14 15 11 H 0.000000 12 C 2.244860 0.000000 13 C 3.320773 1.553318 0.000000 14 C 3.887219 2.544199 1.558722 0.000000 15 O 3.452964 2.481066 1.444086 2.382582 0.000000 16 O 4.237642 3.486707 2.382627 1.444094 2.304072 17 C 3.718373 3.324460 2.346045 2.346029 1.439962 18 H 2.457227 1.107146 2.199757 3.513859 2.768790 19 H 4.319198 3.711194 3.513746 2.199575 4.331607 20 H 4.951220 3.369426 2.251549 1.106067 3.124278 21 H 4.248687 2.219434 1.106076 2.251573 2.018891 22 H 4.710704 4.314054 3.180740 3.180715 2.054196 23 H 3.079091 3.381495 2.886569 2.886568 2.085795 16 17 18 19 20 16 O 0.000000 17 C 1.439949 0.000000 18 H 4.331810 3.877377 0.000000 19 H 2.768396 3.877082 4.816946 0.000000 20 H 2.018969 3.133183 4.280804 2.537487 0.000000 21 H 3.124356 3.133181 2.537653 4.280747 2.467492 22 H 2.054198 1.098182 4.752086 4.751739 3.731299 23 H 2.085747 1.099017 3.914783 3.914537 3.847970 21 22 23 21 H 0.000000 22 H 3.731302 0.000000 23 H 3.847957 1.863607 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 0.723864 -1.302421 0.098868 2 6 0 0.600467 -0.670788 1.469761 3 6 0 2.040322 -0.773323 -0.536451 4 6 0 2.040313 0.773238 -0.536554 5 6 0 0.600775 0.670615 1.469849 6 1 0 2.901686 -1.155850 0.039388 7 1 0 2.156751 -1.165474 -1.560510 8 1 0 2.156345 1.165260 -1.560750 9 1 0 2.901880 1.155897 0.038835 10 1 0 0.522475 -1.309765 2.334697 11 1 0 0.522881 1.309510 2.334872 12 6 0 0.724058 1.302389 0.099056 13 6 0 -0.427712 0.779452 -0.802475 14 6 0 -0.427744 -0.779270 -0.802608 15 8 0 -1.722740 1.152079 -0.283402 16 8 0 -1.722735 -1.151993 -0.283490 17 6 0 -2.325533 0.000010 0.335361 18 1 0 0.707143 2.408459 0.144821 19 1 0 0.706700 -2.408487 0.144397 20 1 0 -0.404837 -1.233555 -1.810817 21 1 0 -0.404835 1.233937 -1.810604 22 1 0 -3.388528 0.000028 0.059599 23 1 0 -2.106722 -0.000066 1.412375 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268877 1.1689543 1.0615513 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3903772553 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= 225 RedAO= T EigKep= 8.32D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329173426. 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) = -500.597630089 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14381 -19.14381 -10.27130 -10.24019 -10.24001 Alpha occ. eigenvalues -- -10.19495 -10.19492 -10.18969 -10.18950 -10.18457 Alpha occ. eigenvalues -- -10.18374 -1.06256 -0.97526 -0.86234 -0.74942 Alpha occ. eigenvalues -- -0.74909 -0.74101 -0.63553 -0.60859 -0.59271 Alpha occ. eigenvalues -- -0.59187 -0.52505 -0.49613 -0.49559 -0.47679 Alpha occ. eigenvalues -- -0.46050 -0.42977 -0.42415 -0.41193 -0.39934 Alpha occ. eigenvalues -- -0.38803 -0.37960 -0.37532 -0.34927 -0.34130 Alpha occ. eigenvalues -- -0.31723 -0.30618 -0.30421 -0.26367 -0.25415 Alpha occ. eigenvalues -- -0.23247 Alpha virt. eigenvalues -- 0.01358 0.07635 0.09004 0.11832 0.12008 Alpha virt. eigenvalues -- 0.13781 0.13842 0.14083 0.15895 0.15985 Alpha virt. eigenvalues -- 0.16370 0.18073 0.18331 0.19298 0.20192 Alpha virt. eigenvalues -- 0.20936 0.21899 0.22484 0.23168 0.23841 Alpha virt. eigenvalues -- 0.25267 0.28519 0.30433 0.34158 0.40658 Alpha virt. eigenvalues -- 0.40924 0.47667 0.50474 0.52287 0.52809 Alpha virt. eigenvalues -- 0.53399 0.55595 0.55970 0.57944 0.59497 Alpha virt. eigenvalues -- 0.60061 0.61220 0.63359 0.64044 0.65133 Alpha virt. eigenvalues -- 0.67686 0.68222 0.69707 0.72223 0.74121 Alpha virt. eigenvalues -- 0.78796 0.79182 0.80074 0.80826 0.82027 Alpha virt. eigenvalues -- 0.82822 0.83074 0.83758 0.84586 0.84608 Alpha virt. eigenvalues -- 0.86790 0.87899 0.88294 0.90118 0.91687 Alpha virt. eigenvalues -- 0.92948 0.93211 0.95616 0.97098 1.00586 Alpha virt. eigenvalues -- 1.03993 1.07707 1.09468 1.12348 1.14865 Alpha virt. eigenvalues -- 1.18271 1.20177 1.24037 1.26799 1.27043 Alpha virt. eigenvalues -- 1.37510 1.37575 1.42694 1.44242 1.46927 Alpha virt. eigenvalues -- 1.52445 1.53633 1.61516 1.61983 1.64044 Alpha virt. eigenvalues -- 1.64302 1.65062 1.68353 1.71252 1.71542 Alpha virt. eigenvalues -- 1.74673 1.75579 1.77994 1.78734 1.83141 Alpha virt. eigenvalues -- 1.85290 1.87458 1.89407 1.89648 1.91527 Alpha virt. eigenvalues -- 1.93851 1.94641 1.95964 1.96517 1.96625 Alpha virt. eigenvalues -- 2.00374 2.01578 2.03285 2.03494 2.04023 Alpha virt. eigenvalues -- 2.08577 2.10507 2.10598 2.15988 2.18543 Alpha virt. eigenvalues -- 2.20895 2.22598 2.23324 2.27455 2.28784 Alpha virt. eigenvalues -- 2.29853 2.34434 2.34780 2.35282 2.36709 Alpha virt. eigenvalues -- 2.39996 2.41675 2.43607 2.44909 2.46659 Alpha virt. eigenvalues -- 2.47413 2.47723 2.51422 2.54029 2.56583 Alpha virt. eigenvalues -- 2.57650 2.58448 2.61199 2.61665 2.63113 Alpha virt. eigenvalues -- 2.64313 2.64552 2.70239 2.71914 2.73636 Alpha virt. eigenvalues -- 2.74859 2.76246 2.76636 2.77043 2.80012 Alpha virt. eigenvalues -- 2.82605 2.83771 2.87995 2.90338 2.90675 Alpha virt. eigenvalues -- 2.92126 2.95417 3.00196 3.00752 3.09736 Alpha virt. eigenvalues -- 3.22298 3.23199 3.28321 3.29335 3.31522 Alpha virt. eigenvalues -- 3.34378 3.38454 3.40568 3.40734 3.41036 Alpha virt. eigenvalues -- 3.44915 3.53657 3.70188 4.04660 4.26509 Alpha virt. eigenvalues -- 4.32312 4.40257 4.45814 4.57873 4.63320 Alpha virt. eigenvalues -- 4.70329 4.77455 4.85358 5.17511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045770 0.357388 0.325260 -0.044844 -0.045738 -0.025247 2 C 0.357388 4.901993 -0.033963 -0.030723 0.652429 -0.005094 3 C 0.325260 -0.033963 5.010414 0.352950 -0.030706 0.373737 4 C -0.044844 -0.030723 0.352950 5.010443 -0.033959 -0.031920 5 C -0.045738 0.652429 -0.030706 -0.033959 4.901981 0.002141 6 H -0.025247 -0.005094 0.373737 -0.031920 0.002141 0.627447 7 H -0.034640 0.005169 0.369005 -0.033170 0.001074 -0.038062 8 H 0.001135 0.001074 -0.033167 0.369002 0.005169 0.004700 9 H 0.001633 0.002139 -0.031917 0.373743 -0.005094 -0.012645 10 H -0.042623 0.380120 0.002830 -0.000014 -0.045301 0.000664 11 H 0.004985 -0.045299 -0.000014 0.002833 0.380116 -0.000020 12 C 0.005028 -0.045723 -0.044864 0.325237 0.357388 0.001629 13 C -0.048757 -0.027035 -0.014503 -0.037353 -0.027848 0.000238 14 C 0.338407 -0.027850 -0.037352 -0.014503 -0.027040 0.003785 15 O 0.000124 -0.001022 0.000231 0.002936 0.006051 0.000001 16 O -0.051163 0.006054 0.002938 0.000231 -0.001022 -0.000068 17 C -0.000577 -0.000778 -0.000045 -0.000045 -0.000778 0.000002 18 H 0.000011 0.006185 0.005257 -0.034388 -0.035991 -0.000136 19 H 0.378969 -0.035987 -0.034382 0.005257 0.006185 -0.002897 20 H -0.056086 0.005448 -0.000595 0.000386 0.000721 -0.000212 21 H 0.002686 0.000721 0.000386 -0.000598 0.005448 0.000021 22 H -0.000375 0.000416 0.000013 0.000013 0.000415 0.000000 23 H 0.002846 0.001919 -0.000111 -0.000111 0.001917 0.000002 7 8 9 10 11 12 1 C -0.034640 0.001135 0.001633 -0.042623 0.004985 0.005028 2 C 0.005169 0.001074 0.002139 0.380120 -0.045299 -0.045723 3 C 0.369005 -0.033167 -0.031917 0.002830 -0.000014 -0.044864 4 C -0.033170 0.369002 0.373743 -0.000014 0.002833 0.325237 5 C 0.001074 0.005169 -0.005094 -0.045301 0.380116 0.357388 6 H -0.038062 0.004700 -0.012645 0.000664 -0.000020 0.001629 7 H 0.643534 -0.010532 0.004698 -0.000201 0.000020 0.001141 8 H -0.010532 0.643563 -0.038067 0.000020 -0.000201 -0.034654 9 H 0.004698 -0.038067 0.627437 -0.000020 0.000663 -0.025237 10 H -0.000201 0.000020 -0.000020 0.621782 -0.006385 0.004985 11 H 0.000020 -0.000201 0.000663 -0.006385 0.621784 -0.042625 12 C 0.001141 -0.034654 -0.025237 0.004985 -0.042625 5.045796 13 C 0.001432 -0.005482 0.003784 0.000151 0.002059 0.338413 14 C -0.005477 0.001435 0.000238 0.002060 0.000151 -0.048755 15 O 0.000001 0.000060 -0.000068 -0.000029 0.000225 -0.051140 16 O 0.000059 0.000001 0.000001 0.000225 -0.000029 0.000125 17 C -0.000005 -0.000005 0.000002 -0.000171 -0.000171 -0.000578 18 H -0.000153 -0.002159 -0.002901 -0.000133 -0.006588 0.378969 19 H -0.002162 -0.000153 -0.000136 -0.006587 -0.000133 0.000011 20 H 0.005160 -0.000348 0.000021 -0.000176 0.000017 0.002684 21 H -0.000347 0.005165 -0.000212 0.000017 -0.000176 -0.056085 22 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 -0.000375 23 H -0.000003 -0.000003 0.000002 0.000447 0.000447 0.002846 13 14 15 16 17 18 1 C -0.048757 0.338407 0.000124 -0.051163 -0.000577 0.000011 2 C -0.027035 -0.027850 -0.001022 0.006054 -0.000778 0.006185 3 C -0.014503 -0.037352 0.000231 0.002938 -0.000045 0.005257 4 C -0.037353 -0.014503 0.002936 0.000231 -0.000045 -0.034388 5 C -0.027848 -0.027040 0.006051 -0.001022 -0.000778 -0.035991 6 H 0.000238 0.003785 0.000001 -0.000068 0.000002 -0.000136 7 H 0.001432 -0.005477 0.000001 0.000059 -0.000005 -0.000153 8 H -0.005482 0.001435 0.000060 0.000001 -0.000005 -0.002159 9 H 0.003784 0.000238 -0.000068 0.000001 0.000002 -0.002901 10 H 0.000151 0.002060 -0.000029 0.000225 -0.000171 -0.000133 11 H 0.002059 0.000151 0.000225 -0.000029 -0.000171 -0.006588 12 C 0.338413 -0.048755 -0.051140 0.000125 -0.000578 0.378969 13 C 4.854617 0.323334 0.231401 -0.034854 -0.052697 -0.035306 14 C 0.323334 4.854670 -0.034857 0.231400 -0.052695 0.005130 15 O 0.231401 -0.034857 8.297904 -0.048737 0.253128 0.000407 16 O -0.034854 0.231400 -0.048737 8.297920 0.253121 -0.000061 17 C -0.052697 -0.052695 0.253128 0.253121 4.545766 -0.000346 18 H -0.035306 0.005130 0.000407 -0.000061 -0.000346 0.637778 19 H 0.005132 -0.035318 -0.000061 0.000407 -0.000347 0.000001 20 H -0.032188 0.375955 0.002215 -0.042221 0.006109 -0.000151 21 H 0.375959 -0.032187 -0.042229 0.002215 0.006110 -0.004348 22 H 0.003362 0.003362 -0.033015 -0.033014 0.373362 -0.000002 23 H 0.000591 0.000592 -0.049066 -0.049075 0.364254 0.000110 19 20 21 22 23 1 C 0.378969 -0.056086 0.002686 -0.000375 0.002846 2 C -0.035987 0.005448 0.000721 0.000416 0.001919 3 C -0.034382 -0.000595 0.000386 0.000013 -0.000111 4 C 0.005257 0.000386 -0.000598 0.000013 -0.000111 5 C 0.006185 0.000721 0.005448 0.000415 0.001917 6 H -0.002897 -0.000212 0.000021 0.000000 0.000002 7 H -0.002162 0.005160 -0.000347 0.000000 -0.000003 8 H -0.000153 -0.000348 0.005165 0.000000 -0.000003 9 H -0.000136 0.000021 -0.000212 0.000000 0.000002 10 H -0.006587 -0.000176 0.000017 -0.000003 0.000447 11 H -0.000133 0.000017 -0.000176 -0.000003 0.000447 12 C 0.000011 0.002684 -0.056085 -0.000375 0.002846 13 C 0.005132 -0.032188 0.375959 0.003362 0.000591 14 C -0.035318 0.375955 -0.032187 0.003362 0.000592 15 O -0.000061 0.002215 -0.042229 -0.033015 -0.049066 16 O 0.000407 -0.042221 0.002215 -0.033014 -0.049075 17 C -0.000347 0.006109 0.006110 0.373362 0.364254 18 H 0.000001 -0.000151 -0.004348 -0.000002 0.000110 19 H 0.637770 -0.004350 -0.000151 -0.000002 0.000111 20 H -0.004350 0.647279 -0.005644 0.000124 -0.000472 21 H -0.000151 -0.005644 0.647273 0.000123 -0.000472 22 H -0.000002 0.000124 0.000123 0.641580 -0.059916 23 H 0.000111 -0.000472 -0.000472 -0.059916 0.688007 Mulliken charges: 1 1 C -0.114191 2 C -0.067582 3 C -0.181402 4 C -0.181404 5 C -0.067555 6 H 0.101933 7 H 0.093458 8 H 0.093449 9 H 0.101935 10 H 0.088339 11 H 0.088343 12 C -0.114216 13 C 0.175548 14 C 0.175515 15 O -0.534460 16 O -0.534453 17 C 0.307385 18 H 0.088815 19 H 0.088822 20 H 0.096322 21 H 0.096324 22 H 0.103935 23 H 0.095137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025368 2 C 0.020757 3 C 0.013990 4 C 0.013980 5 C 0.020788 12 C -0.025401 13 C 0.271872 14 C 0.271838 15 O -0.534460 16 O -0.534453 17 C 0.506457 Electronic spatial extent (au): = 1341.6011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7125 Y= 0.0000 Z= 0.1871 Tot= 1.7227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1023 YY= -66.7319 ZZ= -62.0436 XY= 0.0008 XZ= -2.0866 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1430 YY= -1.7726 ZZ= 2.9156 XY= 0.0008 XZ= -2.0866 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6793 YYY= -0.0006 ZZZ= -2.0340 XYY= 6.9777 XXY= 0.0010 XXZ= 3.5066 XZZ= -5.4456 YZZ= 0.0000 YYZ= 1.8130 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.5468 YYYY= -450.3963 ZZZZ= -350.7582 XXXY= 0.0035 XXXZ= -5.6064 YYYX= 0.0039 YYYZ= 0.0008 ZZZX= 2.1591 ZZZY= 0.0012 XXYY= -251.5897 XXZZ= -221.5582 YYZZ= -128.1040 XXYZ= 0.0007 YYXZ= 1.1917 ZZXY= -0.0002 N-N= 6.733903772553D+02 E-N=-2.512043540591D+03 KE= 4.958215950670D+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 0.001194987 -0.001776551 -0.004293012 2 6 -0.000511240 0.002826590 -0.006448173 3 6 0.009030094 -0.008524419 -0.000840557 4 6 0.009027334 0.008521268 -0.000887726 5 6 -0.000568146 -0.002832220 -0.006429031 6 1 -0.005480370 0.001459695 -0.003399000 7 1 -0.001679281 0.001031131 0.003419680 8 1 -0.001679002 -0.001040538 0.003439109 9 1 -0.005469390 -0.001458594 -0.003381350 10 1 -0.000473477 0.000529996 0.006890424 11 1 -0.000468436 -0.000536897 0.006883749 12 6 0.001184945 0.001790207 -0.004306196 13 6 -0.013422121 0.006386406 0.003560011 14 6 -0.013424514 -0.006374996 0.003555272 15 8 -0.001972372 -0.011845809 0.005414600 16 8 -0.001974504 0.011847046 0.005393093 17 6 0.019726897 0.000003892 -0.022984194 18 1 -0.000201894 -0.009148429 -0.001321626 19 1 -0.000187617 0.009143589 -0.001308190 20 1 0.006816896 0.005601753 0.005040045 21 1 0.006826974 -0.005607344 0.005043092 22 1 0.001241814 0.000000174 0.008176758 23 1 -0.007537576 0.000004051 -0.001216778 ------------------------------------------------------------------- Cartesian Forces: Max 0.022984194 RMS 0.006489149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013650238 RMS 0.002953499 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01206 0.01319 0.01622 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04479 0.04520 0.04908 0.04912 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09459 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20527 0.23536 0.24176 Eigenvalues --- 0.25527 0.25750 0.27097 0.27423 0.28070 Eigenvalues --- 0.30081 0.32904 0.32905 0.33019 0.33020 Eigenvalues --- 0.33192 0.33195 0.33377 0.33381 0.33791 Eigenvalues --- 0.33884 0.35834 0.36039 0.36212 0.36214 Eigenvalues --- 0.39000 0.39090 0.50951 RFO step: Lambda=-7.61236153D-03 EMin= 3.63880917D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03115699 RMS(Int)= 0.00078529 Iteration 2 RMS(Cart)= 0.00074449 RMS(Int)= 0.00031944 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86188 -0.00020 0.00000 -0.00205 -0.00219 2.85969 R2 2.93768 0.00077 0.00000 0.00411 0.00411 2.94179 R3 2.93519 -0.00288 0.00000 -0.01029 -0.01017 2.92503 R4 2.09218 -0.00919 0.00000 -0.02728 -0.02728 2.06490 R5 2.53488 -0.00498 0.00000 -0.01052 -0.01086 2.52402 R6 2.03748 0.00525 0.00000 0.01419 0.01419 2.05167 R7 2.92258 0.00266 0.00000 0.01321 0.01319 2.93577 R8 2.08716 -0.00655 0.00000 -0.01930 -0.01930 2.06786 R9 2.08388 -0.00372 0.00000 -0.01089 -0.01089 2.07298 R10 2.08395 -0.00374 0.00000 -0.01096 -0.01096 2.07299 R11 2.08710 -0.00653 0.00000 -0.01924 -0.01924 2.06786 R12 2.93761 0.00079 0.00000 0.00419 0.00419 2.94180 R13 2.03751 0.00524 0.00000 0.01417 0.01417 2.05167 R14 2.86180 -0.00018 0.00000 -0.00199 -0.00213 2.85968 R15 2.93534 -0.00292 0.00000 -0.01043 -0.01032 2.92503 R16 2.09220 -0.00919 0.00000 -0.02730 -0.02730 2.06490 R17 2.94556 -0.00421 0.00000 -0.01651 -0.01634 2.92922 R18 2.72893 -0.00586 0.00000 -0.01494 -0.01499 2.71394 R19 2.09018 -0.00676 0.00000 -0.02001 -0.02001 2.07017 R20 2.72894 -0.00586 0.00000 -0.01494 -0.01499 2.71396 R21 2.09016 -0.00675 0.00000 -0.01999 -0.01999 2.07017 R22 2.72113 -0.01365 0.00000 -0.03321 -0.03306 2.68807 R23 2.72111 -0.01364 0.00000 -0.03317 -0.03303 2.68808 R24 2.07526 -0.00326 0.00000 -0.00940 -0.00940 2.06587 R25 2.07684 -0.00269 0.00000 -0.00779 -0.00779 2.06905 A1 1.87234 0.00144 0.00000 0.01391 0.01391 1.88625 A2 1.90126 -0.00122 0.00000 0.00074 0.00081 1.90207 A3 1.95863 0.00058 0.00000 0.00274 0.00264 1.96127 A4 1.85047 0.00150 0.00000 0.00709 0.00698 1.85745 A5 1.94976 -0.00170 0.00000 -0.01098 -0.01095 1.93881 A6 1.92715 -0.00052 0.00000 -0.01241 -0.01248 1.91467 A7 2.00106 -0.00008 0.00000 -0.00599 -0.00595 1.99511 A8 2.07704 0.00464 0.00000 0.03046 0.03044 2.10748 A9 2.20508 -0.00456 0.00000 -0.02447 -0.02449 2.18059 A10 1.91811 -0.00159 0.00000 -0.01077 -0.01078 1.90733 A11 1.90655 0.00022 0.00000 0.00177 0.00183 1.90838 A12 1.92613 -0.00035 0.00000 -0.01030 -0.01034 1.91578 A13 1.92451 0.00119 0.00000 0.01297 0.01291 1.93742 A14 1.93430 0.00067 0.00000 0.00213 0.00202 1.93632 A15 1.85320 -0.00007 0.00000 0.00486 0.00482 1.85802 A16 1.93430 0.00067 0.00000 0.00210 0.00199 1.93629 A17 1.92456 0.00119 0.00000 0.01293 0.01288 1.93744 A18 1.91811 -0.00159 0.00000 -0.01074 -0.01075 1.90736 A19 1.85314 -0.00007 0.00000 0.00489 0.00486 1.85799 A20 1.92605 -0.00035 0.00000 -0.01030 -0.01034 1.91571 A21 1.90665 0.00022 0.00000 0.00177 0.00182 1.90846 A22 2.20507 -0.00456 0.00000 -0.02448 -0.02450 2.18057 A23 2.00109 -0.00009 0.00000 -0.00599 -0.00596 1.99513 A24 2.07703 0.00465 0.00000 0.03047 0.03045 2.10748 A25 1.87238 0.00144 0.00000 0.01395 0.01396 1.88634 A26 1.85036 0.00150 0.00000 0.00710 0.00699 1.85735 A27 1.94970 -0.00170 0.00000 -0.01092 -0.01089 1.93881 A28 1.90133 -0.00122 0.00000 0.00068 0.00075 1.90207 A29 1.95855 0.00059 0.00000 0.00281 0.00271 1.96126 A30 1.92729 -0.00053 0.00000 -0.01254 -0.01261 1.91468 A31 1.91423 0.00011 0.00000 -0.00360 -0.00371 1.91052 A32 1.94923 0.00281 0.00000 0.03572 0.03563 1.98485 A33 1.95555 -0.00290 0.00000 -0.03983 -0.04132 1.91422 A34 1.83180 -0.00141 0.00000 0.00240 0.00217 1.83397 A35 1.99415 -0.00029 0.00000 -0.03028 -0.03163 1.96253 A36 1.81330 0.00205 0.00000 0.04328 0.04407 1.85738 A37 1.91426 0.00010 0.00000 -0.00359 -0.00370 1.91056 A38 1.94906 0.00282 0.00000 0.03583 0.03574 1.98479 A39 1.95556 -0.00289 0.00000 -0.03981 -0.04130 1.91426 A40 1.83184 -0.00142 0.00000 0.00235 0.00212 1.83396 A41 1.99413 -0.00029 0.00000 -0.03029 -0.03163 1.96250 A42 1.81341 0.00205 0.00000 0.04319 0.04398 1.85739 A43 1.90014 -0.00067 0.00000 -0.01040 -0.01017 1.88996 A44 1.90012 -0.00067 0.00000 -0.01038 -0.01016 1.88997 A45 1.85476 0.00437 0.00000 0.02535 0.02504 1.87980 A46 1.87265 0.00111 0.00000 0.01764 0.01698 1.88962 A47 1.91539 0.00085 0.00000 0.00865 0.00840 1.92379 A48 1.87267 0.00111 0.00000 0.01766 0.01699 1.88965 A49 1.91534 0.00085 0.00000 0.00870 0.00845 1.92379 A50 2.02506 -0.00730 0.00000 -0.06997 -0.06995 1.95511 D1 1.00615 0.00103 0.00000 0.00765 0.00770 1.01385 D2 -2.13533 0.00099 0.00000 0.00999 0.01004 -2.12530 D3 -0.98964 -0.00086 0.00000 -0.00820 -0.00822 -0.99786 D4 2.15206 -0.00090 0.00000 -0.00585 -0.00588 2.14618 D5 -3.12915 0.00026 0.00000 0.00522 0.00529 -3.12386 D6 0.01255 0.00022 0.00000 0.00756 0.00763 0.02018 D7 -0.95570 -0.00016 0.00000 -0.00504 -0.00509 -0.96079 D8 1.15784 0.00046 0.00000 0.00535 0.00522 1.16306 D9 -3.09415 0.00030 0.00000 0.00637 0.00619 -3.08795 D10 1.07391 -0.00015 0.00000 0.00587 0.00610 1.08001 D11 -3.09574 0.00047 0.00000 0.01626 0.01641 -3.07933 D12 -1.06454 0.00031 0.00000 0.01728 0.01738 -1.04716 D13 -3.10904 -0.00079 0.00000 -0.01097 -0.01084 -3.11988 D14 -0.99550 -0.00018 0.00000 -0.00058 -0.00053 -0.99603 D15 1.03569 -0.00034 0.00000 0.00044 0.00044 1.03614 D16 0.93843 0.00088 0.00000 0.00956 0.00951 0.94794 D17 -1.08470 0.00089 0.00000 -0.01228 -0.01241 -1.09711 D18 -3.11091 -0.00165 0.00000 -0.06410 -0.06344 3.10884 D19 -1.07154 -0.00098 0.00000 -0.01058 -0.01073 -1.08228 D20 -3.09468 -0.00097 0.00000 -0.03242 -0.03265 -3.12733 D21 1.16230 -0.00351 0.00000 -0.08423 -0.08368 1.07862 D22 3.09677 0.00045 0.00000 0.00530 0.00518 3.10195 D23 1.07363 0.00046 0.00000 -0.01654 -0.01674 1.05689 D24 -0.95257 -0.00208 0.00000 -0.06835 -0.06777 -1.02034 D25 3.14149 -0.00004 0.00000 0.00271 0.00261 -3.13908 D26 0.00029 -0.00001 0.00000 -0.00029 -0.00029 0.00000 D27 -0.00022 0.00001 0.00000 0.00017 0.00016 -0.00006 D28 -3.14142 0.00004 0.00000 -0.00283 -0.00274 3.13902 D29 -2.13322 0.00107 0.00000 0.01880 0.01878 -2.11443 D30 2.10315 0.00001 0.00000 0.00348 0.00342 2.10657 D31 0.00028 0.00000 0.00000 -0.00007 -0.00007 0.00022 D32 2.04725 0.00106 0.00000 0.01524 0.01528 2.06253 D33 0.00043 0.00000 0.00000 -0.00008 -0.00008 0.00035 D34 -2.10244 -0.00001 0.00000 -0.00363 -0.00357 -2.10600 D35 0.00039 0.00000 0.00000 -0.00008 -0.00008 0.00031 D36 -2.04643 -0.00106 0.00000 -0.01539 -0.01544 -2.06187 D37 2.13389 -0.00107 0.00000 -0.01894 -0.01893 2.11496 D38 0.95537 0.00016 0.00000 0.00503 0.00508 0.96044 D39 -1.07428 0.00014 0.00000 -0.00584 -0.00607 -1.08034 D40 3.10861 0.00080 0.00000 0.01111 0.01098 3.11959 D41 3.09376 -0.00030 0.00000 -0.00639 -0.00621 3.08754 D42 1.06411 -0.00031 0.00000 -0.01725 -0.01736 1.04676 D43 -1.03619 0.00034 0.00000 -0.00030 -0.00030 -1.03650 D44 -1.15830 -0.00046 0.00000 -0.00533 -0.00520 -1.16350 D45 3.09525 -0.00047 0.00000 -0.01620 -0.01635 3.07890 D46 0.99494 0.00019 0.00000 0.00076 0.00071 0.99565 D47 -1.00650 -0.00102 0.00000 -0.00720 -0.00725 -1.01375 D48 0.98921 0.00087 0.00000 0.00865 0.00868 0.99789 D49 3.12890 -0.00026 0.00000 -0.00492 -0.00499 3.12390 D50 2.13545 -0.00098 0.00000 -0.00995 -0.01000 2.12545 D51 -2.15202 0.00091 0.00000 0.00590 0.00593 -2.14609 D52 -0.01233 -0.00023 0.00000 -0.00767 -0.00775 -0.02008 D53 1.07152 0.00098 0.00000 0.01062 0.01077 1.08229 D54 3.09469 0.00097 0.00000 0.03245 0.03268 3.12737 D55 -1.16232 0.00351 0.00000 0.08429 0.08374 -1.07858 D56 -0.93847 -0.00088 0.00000 -0.00955 -0.00950 -0.94798 D57 1.08470 -0.00089 0.00000 0.01228 0.01240 1.09710 D58 3.11087 0.00165 0.00000 0.06412 0.06346 -3.10885 D59 -3.09685 -0.00045 0.00000 -0.00525 -0.00513 -3.10199 D60 -1.07368 -0.00046 0.00000 0.01657 0.01677 -1.05691 D61 0.95249 0.00208 0.00000 0.06842 0.06783 1.02033 D62 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D63 2.09621 0.00258 0.00000 0.04174 0.04161 2.13782 D64 -2.21217 0.00404 0.00000 0.08028 0.07992 -2.13225 D65 -2.09622 -0.00258 0.00000 -0.04174 -0.04161 -2.13783 D66 -0.00009 0.00000 0.00000 0.00005 0.00005 -0.00003 D67 1.97471 0.00146 0.00000 0.03860 0.03837 2.01308 D68 2.21230 -0.00404 0.00000 -0.08043 -0.08007 2.13223 D69 -1.97475 -0.00146 0.00000 -0.03864 -0.03840 -2.01315 D70 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D71 -1.81296 -0.00147 0.00000 -0.02960 -0.02970 -1.84266 D72 0.25993 -0.00072 0.00000 -0.01379 -0.01354 0.24639 D73 2.35908 -0.00074 0.00000 -0.02719 -0.02796 2.33112 D74 1.81307 0.00146 0.00000 0.02956 0.02966 1.84273 D75 -0.25979 0.00072 0.00000 0.01371 0.01346 -0.24633 D76 -2.35897 0.00074 0.00000 0.02716 0.02794 -2.33103 D77 -0.42663 -0.00027 0.00000 0.01613 0.01597 -0.41066 D78 -2.42564 -0.00414 0.00000 -0.02431 -0.02471 -2.45035 D79 1.64320 0.00368 0.00000 0.04542 0.04557 1.68877 D80 0.42657 0.00027 0.00000 -0.01609 -0.01593 0.41064 D81 2.42556 0.00414 0.00000 0.02434 0.02475 2.45031 D82 -1.64330 -0.00367 0.00000 -0.04534 -0.04549 -1.68880 Item Value Threshold Converged? Maximum Force 0.013650 0.000450 NO RMS Force 0.002953 0.000300 NO Maximum Displacement 0.169984 0.001800 NO RMS Displacement 0.031212 0.001200 NO Predicted change in Energy=-4.145110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972459 0.478204 0.010875 2 6 0 -1.081083 1.101143 1.385710 3 6 0 0.339957 0.992263 -0.649963 4 6 0 0.339924 2.545806 -0.650036 5 6 0 -1.081034 2.436799 1.385783 6 1 0 1.200596 0.600054 -0.099613 7 1 0 0.419284 0.600117 -1.671375 8 1 0 0.418920 2.937832 -1.671526 9 1 0 1.200732 2.938123 -0.100029 10 1 0 -1.148943 0.479316 2.273103 11 1 0 -1.148904 3.058516 2.273254 12 6 0 -0.972364 3.059911 0.011037 13 6 0 -2.136670 2.544213 -0.868913 14 6 0 -2.136704 0.994135 -0.869017 15 8 0 -3.436145 2.917819 -0.384841 16 8 0 -3.436191 0.620534 -0.384949 17 6 0 -4.044359 1.769164 0.193156 18 1 0 -0.993051 4.151837 0.046514 19 1 0 -0.993268 -0.613724 0.046196 20 1 0 -2.050032 0.575986 -1.877844 21 1 0 -2.049939 2.962522 -1.877668 22 1 0 -5.103441 1.769218 -0.077866 23 1 0 -3.898316 1.769111 1.278265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513282 0.000000 3 C 1.556727 2.484990 0.000000 4 C 2.536559 2.872381 1.553543 0.000000 5 C 2.395466 1.335656 2.872310 2.485068 0.000000 6 H 2.179271 2.768272 1.094264 2.197652 3.284185 7 H 2.186727 3.442077 1.096975 2.198895 3.869182 8 H 3.288796 3.869125 2.198878 1.096981 3.442098 9 H 3.284244 3.284600 2.197665 1.094263 2.768650 10 H 2.269102 1.085698 3.320279 3.877092 2.150276 11 H 3.436205 2.150266 3.877023 3.320407 1.085699 12 C 2.581707 2.395478 2.536587 1.556734 1.513276 13 C 2.529388 2.877505 2.930898 2.486248 2.491899 14 C 1.547857 2.491903 2.486330 2.930755 2.877472 15 O 3.489708 3.461428 4.246999 3.803607 2.985472 16 O 2.499382 2.985423 3.803644 4.246880 3.461369 17 C 3.337121 3.263348 4.531739 4.531676 3.263341 18 H 3.673864 3.332856 3.499271 2.200304 2.177783 19 H 1.092697 2.177792 2.200300 3.499253 3.332850 20 H 2.176691 3.444624 2.719012 3.331606 3.879800 21 H 3.301423 3.879826 3.331783 2.718856 3.444601 22 H 4.328926 4.332175 5.528249 5.528173 4.332169 23 H 3.439964 2.897331 4.720647 4.720622 2.897316 6 7 8 9 10 6 H 0.000000 7 H 1.755245 0.000000 8 H 2.923549 2.337715 0.000000 9 H 2.338069 2.923365 1.755231 0.000000 10 H 3.341361 4.246509 4.905364 4.147102 0.000000 11 H 4.146647 4.905409 4.246637 3.341819 2.579200 12 C 3.284036 3.289039 2.186686 2.179338 3.436217 13 C 3.938136 3.310038 2.707427 3.447405 3.887373 14 C 3.447442 2.707786 3.309561 3.938136 3.333711 15 O 5.191605 4.678808 4.064172 4.645661 4.271095 16 O 4.645603 4.064479 4.678358 5.191672 3.509513 17 C 5.381644 4.976671 4.976313 5.381766 3.791216 18 H 4.177153 4.190531 2.533601 2.511426 4.297605 19 H 2.511485 2.533528 4.190274 4.177396 2.485576 20 H 3.705303 2.478050 3.422953 4.394063 4.248726 21 H 4.394168 3.423532 2.477573 3.705059 4.920062 22 H 6.411575 5.865710 5.865312 6.411664 4.777966 23 H 5.409634 5.358039 5.357770 5.409859 3.195673 11 12 13 14 15 11 H 0.000000 12 C 2.269095 0.000000 13 C 3.333677 1.547858 0.000000 14 C 3.887324 2.529350 1.550077 0.000000 15 O 3.509521 2.499426 1.436156 2.371399 0.000000 16 O 4.271005 3.489672 2.371396 1.436163 2.297285 17 C 3.791161 3.337117 2.316888 2.316901 1.422468 18 H 2.485560 1.092698 2.174931 3.480980 2.770844 19 H 4.297599 3.673863 3.481000 2.174920 4.315697 20 H 4.920021 3.301382 2.213451 1.095488 3.103958 21 H 4.248674 2.176663 1.095487 2.213470 2.037670 22 H 4.777910 4.328925 3.166718 3.166733 2.047777 23 H 3.195596 3.439945 2.883496 2.883519 2.073415 16 17 18 19 20 16 O 0.000000 17 C 1.422471 0.000000 18 H 4.315691 3.874160 0.000000 19 H 2.770767 3.874134 4.765561 0.000000 20 H 2.037685 3.112886 4.196078 2.496816 0.000000 21 H 3.103999 3.112897 2.496790 4.196110 2.386536 22 H 2.047803 1.093209 4.752646 4.752613 3.739924 23 H 2.073419 1.094892 3.954131 3.954137 3.847171 21 22 23 21 H 0.000000 22 H 3.739938 0.000000 23 H 3.847160 1.814227 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 0.730539 -1.290850 0.103600 2 6 0 0.629190 -0.667961 1.479013 3 6 0 2.039395 -0.776695 -0.564189 4 6 0 2.039273 0.776848 -0.564212 5 6 0 0.629163 0.667695 1.479129 6 1 0 2.902969 -1.168872 -0.018434 7 1 0 2.113313 -1.168804 -1.586021 8 1 0 2.112815 1.168911 -1.586095 9 1 0 2.902970 1.169197 -0.018776 10 1 0 0.566083 -1.289819 2.366734 11 1 0 0.565976 1.289381 2.366967 12 6 0 0.730488 1.290857 0.103844 13 6 0 -0.438449 0.775120 -0.769921 14 6 0 -0.438396 -0.774957 -0.770074 15 8 0 -1.735355 1.148637 -0.278936 16 8 0 -1.735270 -1.148648 -0.279117 17 6 0 -2.340422 -0.000072 0.302249 18 1 0 0.709927 2.382781 0.139465 19 1 0 0.709981 -2.382780 0.138997 20 1 0 -0.357064 -1.193070 -1.779361 21 1 0 -0.357106 1.193466 -1.779110 22 1 0 -3.400930 -0.000069 0.036860 23 1 0 -2.188612 -0.000150 1.386566 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0397297 1.1594683 1.0571633 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.2362320968 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= 225 RedAO= T EigKep= 8.46D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000017 -0.002802 -0.000026 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602065845 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151750 -0.000457762 0.000837893 2 6 -0.000020865 -0.003934883 -0.001309405 3 6 0.000769881 -0.001097276 -0.000604355 4 6 0.000772655 0.001099744 -0.000609049 5 6 -0.000017860 0.003935735 -0.001301617 6 1 -0.000715145 0.000201491 0.000166473 7 1 -0.000571520 0.000222466 0.000051183 8 1 -0.000570285 -0.000222348 0.000054543 9 1 -0.000716956 -0.000202174 0.000171463 10 1 -0.000099811 0.001102644 0.000896817 11 1 -0.000096381 -0.001102180 0.000896124 12 6 0.000149400 0.000458776 0.000834246 13 6 -0.005467432 0.002371367 0.001598944 14 6 -0.005471879 -0.002371205 0.001597533 15 8 0.003073696 -0.005364096 0.001021282 16 8 0.003070189 0.005364918 0.001019646 17 6 0.007333563 0.000001002 -0.008450486 18 1 0.000072417 0.000333447 -0.000037022 19 1 0.000072570 -0.000333976 -0.000036153 20 1 0.001234677 0.000482814 -0.000680163 21 1 0.001233341 -0.000485666 -0.000681762 22 1 -0.002052491 -0.000002154 0.002144542 23 1 -0.002133512 -0.000000688 0.002419323 ------------------------------------------------------------------- Cartesian Forces: Max 0.008450486 RMS 0.002253342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005100213 RMS 0.000919073 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.44D-03 DEPred=-4.15D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3754D-01 Trust test= 1.07D+00 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01314 0.01618 Eigenvalues --- 0.01863 0.01958 0.02892 0.03152 0.03704 Eigenvalues --- 0.04217 0.04485 0.04564 0.04870 0.04896 Eigenvalues --- 0.04933 0.05013 0.05473 0.06578 0.07028 Eigenvalues --- 0.07452 0.07569 0.07729 0.07740 0.08339 Eigenvalues --- 0.08368 0.08818 0.09264 0.09747 0.10085 Eigenvalues --- 0.11656 0.12073 0.12379 0.15448 0.16000 Eigenvalues --- 0.16854 0.18497 0.20621 0.23439 0.24214 Eigenvalues --- 0.25522 0.25746 0.27031 0.27410 0.28046 Eigenvalues --- 0.30099 0.31988 0.32905 0.32977 0.33019 Eigenvalues --- 0.33178 0.33194 0.33353 0.33379 0.33847 Eigenvalues --- 0.34370 0.34820 0.35890 0.36213 0.36234 Eigenvalues --- 0.38986 0.39031 0.51818 RFO step: Lambda=-5.10631326D-04 EMin= 3.65806769D-03 Quartic linear search produced a step of 0.17885. Iteration 1 RMS(Cart)= 0.00746063 RMS(Int)= 0.00008740 Iteration 2 RMS(Cart)= 0.00005363 RMS(Int)= 0.00006777 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85969 -0.00046 -0.00039 -0.00160 -0.00201 2.85767 R2 2.94179 -0.00010 0.00073 -0.00107 -0.00033 2.94145 R3 2.92503 -0.00014 -0.00182 0.00083 -0.00097 2.92406 R4 2.06490 0.00033 -0.00488 0.00431 -0.00057 2.06433 R5 2.52402 0.00260 -0.00194 0.00645 0.00444 2.52847 R6 2.05167 0.00011 0.00254 -0.00127 0.00127 2.05294 R7 2.93577 0.00120 0.00236 0.00297 0.00533 2.94110 R8 2.06786 -0.00055 -0.00345 0.00025 -0.00320 2.06466 R9 2.07298 -0.00017 -0.00195 0.00066 -0.00129 2.07169 R10 2.07299 -0.00017 -0.00196 0.00066 -0.00130 2.07169 R11 2.06786 -0.00055 -0.00344 0.00025 -0.00319 2.06467 R12 2.94180 -0.00010 0.00075 -0.00109 -0.00034 2.94146 R13 2.05167 0.00011 0.00253 -0.00127 0.00126 2.05294 R14 2.85968 -0.00046 -0.00038 -0.00161 -0.00201 2.85766 R15 2.92503 -0.00014 -0.00185 0.00087 -0.00095 2.92408 R16 2.06490 0.00033 -0.00488 0.00431 -0.00057 2.06433 R17 2.92922 0.00013 -0.00292 0.00537 0.00245 2.93167 R18 2.71394 -0.00510 -0.00268 -0.01331 -0.01600 2.69794 R19 2.07017 0.00054 -0.00358 0.00422 0.00064 2.07081 R20 2.71396 -0.00510 -0.00268 -0.01331 -0.01601 2.69795 R21 2.07017 0.00054 -0.00358 0.00421 0.00064 2.07081 R22 2.68807 -0.00397 -0.00591 -0.00917 -0.01503 2.67304 R23 2.68808 -0.00397 -0.00591 -0.00918 -0.01504 2.67304 R24 2.06587 0.00146 -0.00168 0.00613 0.00445 2.07032 R25 2.06905 0.00212 -0.00139 0.00826 0.00687 2.07591 A1 1.88625 0.00028 0.00249 -0.00007 0.00240 1.88866 A2 1.90207 -0.00003 0.00014 -0.00143 -0.00127 1.90080 A3 1.96127 0.00000 0.00047 0.00287 0.00332 1.96458 A4 1.85745 -0.00083 0.00125 -0.00807 -0.00684 1.85060 A5 1.93881 0.00019 -0.00196 0.00192 -0.00003 1.93878 A6 1.91467 0.00034 -0.00223 0.00406 0.00181 1.91648 A7 1.99511 -0.00003 -0.00106 0.00290 0.00184 1.99695 A8 2.10748 0.00147 0.00544 0.00595 0.01139 2.11887 A9 2.18059 -0.00144 -0.00438 -0.00884 -0.01323 2.16737 A10 1.90733 0.00017 -0.00193 0.00324 0.00130 1.90863 A11 1.90838 -0.00026 0.00033 -0.00374 -0.00340 1.90498 A12 1.91578 -0.00021 -0.00185 -0.00227 -0.00412 1.91166 A13 1.93742 0.00001 0.00231 -0.00086 0.00144 1.93885 A14 1.93632 -0.00003 0.00036 -0.00146 -0.00112 1.93520 A15 1.85802 0.00030 0.00086 0.00497 0.00582 1.86384 A16 1.93629 -0.00003 0.00036 -0.00143 -0.00110 1.93519 A17 1.93744 0.00001 0.00230 -0.00087 0.00142 1.93886 A18 1.90736 0.00017 -0.00192 0.00321 0.00128 1.90864 A19 1.85799 0.00030 0.00087 0.00499 0.00584 1.86384 A20 1.91571 -0.00021 -0.00185 -0.00225 -0.00411 1.91160 A21 1.90846 -0.00026 0.00033 -0.00377 -0.00343 1.90503 A22 2.18057 -0.00144 -0.00438 -0.00882 -0.01320 2.16737 A23 1.99513 -0.00003 -0.00107 0.00287 0.00181 1.99694 A24 2.10748 0.00147 0.00545 0.00595 0.01140 2.11887 A25 1.88634 0.00028 0.00250 -0.00014 0.00235 1.88868 A26 1.85735 -0.00083 0.00125 -0.00802 -0.00679 1.85056 A27 1.93881 0.00018 -0.00195 0.00191 -0.00004 1.93877 A28 1.90207 -0.00003 0.00013 -0.00141 -0.00126 1.90081 A29 1.96126 0.00000 0.00048 0.00286 0.00332 1.96458 A30 1.91468 0.00034 -0.00226 0.00408 0.00181 1.91649 A31 1.91052 0.00037 -0.00066 0.00260 0.00192 1.91244 A32 1.98485 0.00005 0.00637 -0.00590 0.00047 1.98532 A33 1.91422 -0.00038 -0.00739 0.00019 -0.00751 1.90671 A34 1.83397 -0.00062 0.00039 -0.00248 -0.00214 1.83183 A35 1.96253 -0.00021 -0.00566 -0.00199 -0.00790 1.95462 A36 1.85738 0.00079 0.00788 0.00737 0.01542 1.87280 A37 1.91056 0.00037 -0.00066 0.00256 0.00188 1.91244 A38 1.98479 0.00005 0.00639 -0.00589 0.00050 1.98529 A39 1.91426 -0.00038 -0.00739 0.00016 -0.00753 1.90673 A40 1.83396 -0.00062 0.00038 -0.00245 -0.00213 1.83183 A41 1.96250 -0.00020 -0.00566 -0.00196 -0.00787 1.95463 A42 1.85739 0.00079 0.00787 0.00738 0.01541 1.87280 A43 1.88996 0.00045 -0.00182 0.00306 0.00130 1.89127 A44 1.88997 0.00045 -0.00182 0.00305 0.00129 1.89126 A45 1.87980 0.00041 0.00448 0.00022 0.00461 1.88441 A46 1.88962 0.00061 0.00304 0.00610 0.00894 1.89856 A47 1.92379 0.00048 0.00150 0.00424 0.00565 1.92944 A48 1.88965 0.00061 0.00304 0.00606 0.00890 1.89856 A49 1.92379 0.00048 0.00151 0.00422 0.00564 1.92943 A50 1.95511 -0.00248 -0.01251 -0.02006 -0.03255 1.92256 D1 1.01385 -0.00041 0.00138 -0.00609 -0.00471 1.00914 D2 -2.12530 -0.00043 0.00180 -0.00753 -0.00574 -2.13103 D3 -0.99786 0.00044 -0.00147 0.00421 0.00274 -0.99512 D4 2.14618 0.00041 -0.00105 0.00277 0.00172 2.14789 D5 -3.12386 0.00003 0.00095 -0.00183 -0.00086 -3.12472 D6 0.02018 0.00000 0.00136 -0.00327 -0.00189 0.01829 D7 -0.96079 0.00026 -0.00091 0.00568 0.00476 -0.95602 D8 1.16306 0.00021 0.00093 0.00430 0.00521 1.16828 D9 -3.08795 0.00032 0.00111 0.00686 0.00793 -3.08002 D10 1.08001 -0.00006 0.00109 -0.00018 0.00095 1.08096 D11 -3.07933 -0.00011 0.00293 -0.00156 0.00140 -3.07792 D12 -1.04716 -0.00001 0.00311 0.00100 0.00412 -1.04303 D13 -3.11988 -0.00006 -0.00194 0.00089 -0.00102 -3.12090 D14 -0.99603 -0.00010 -0.00010 -0.00049 -0.00057 -0.99661 D15 1.03614 0.00000 0.00008 0.00206 0.00215 1.03828 D16 0.94794 -0.00020 0.00170 -0.00441 -0.00272 0.94522 D17 -1.09711 0.00030 -0.00222 0.00061 -0.00162 -1.09873 D18 3.10884 -0.00046 -0.01135 -0.00505 -0.01627 3.09257 D19 -1.08228 -0.00007 -0.00192 0.00066 -0.00130 -1.08357 D20 -3.12733 0.00043 -0.00584 0.00568 -0.00020 -3.12753 D21 1.07862 -0.00033 -0.01497 0.00002 -0.01484 1.06377 D22 3.10195 0.00001 0.00093 0.00085 0.00175 3.10370 D23 1.05689 0.00051 -0.00299 0.00588 0.00285 1.05975 D24 -1.02034 -0.00026 -0.01212 0.00021 -0.01179 -1.03213 D25 -3.13908 -0.00003 0.00047 -0.00152 -0.00106 -3.14014 D26 0.00000 0.00000 -0.00005 0.00011 0.00006 0.00006 D27 -0.00006 0.00000 0.00003 0.00001 0.00004 -0.00002 D28 3.13902 0.00003 -0.00049 0.00164 0.00116 3.14018 D29 -2.11443 0.00016 0.00336 0.00151 0.00487 -2.10956 D30 2.10657 -0.00020 0.00061 -0.00324 -0.00264 2.10393 D31 0.00022 0.00000 -0.00001 -0.00010 -0.00011 0.00011 D32 2.06253 0.00037 0.00273 0.00460 0.00734 2.06987 D33 0.00035 0.00000 -0.00001 -0.00016 -0.00017 0.00018 D34 -2.10600 0.00020 -0.00064 0.00298 0.00236 -2.10364 D35 0.00031 0.00000 -0.00001 -0.00012 -0.00013 0.00018 D36 -2.06187 -0.00037 -0.00276 -0.00487 -0.00764 -2.06951 D37 2.11496 -0.00016 -0.00339 -0.00173 -0.00511 2.10985 D38 0.96044 -0.00026 0.00091 -0.00548 -0.00457 0.95588 D39 -1.08034 0.00007 -0.00109 0.00036 -0.00076 -1.08111 D40 3.11959 0.00006 0.00196 -0.00075 0.00119 3.12078 D41 3.08754 -0.00031 -0.00111 -0.00663 -0.00771 3.07984 D42 1.04676 0.00001 -0.00310 -0.00078 -0.00390 1.04285 D43 -1.03650 0.00000 -0.00005 -0.00190 -0.00196 -1.03845 D44 -1.16350 -0.00021 -0.00093 -0.00406 -0.00497 -1.16847 D45 3.07890 0.00011 -0.00292 0.00178 -0.00117 3.07773 D46 0.99565 0.00010 0.00013 0.00066 0.00078 0.99643 D47 -1.01375 0.00040 -0.00130 0.00588 0.00457 -1.00918 D48 0.99789 -0.00044 0.00155 -0.00440 -0.00284 0.99505 D49 3.12390 -0.00003 -0.00089 0.00168 0.00077 3.12467 D50 2.12545 0.00043 -0.00179 0.00741 0.00562 2.13107 D51 -2.14609 -0.00042 0.00106 -0.00286 -0.00180 -2.14789 D52 -0.02008 0.00000 -0.00139 0.00321 0.00181 -0.01827 D53 1.08229 0.00007 0.00193 -0.00070 0.00126 1.08355 D54 3.12737 -0.00043 0.00584 -0.00573 0.00015 3.12752 D55 -1.07858 0.00034 0.01498 -0.00007 0.01480 -1.06378 D56 -0.94798 0.00020 -0.00170 0.00441 0.00272 -0.94526 D57 1.09710 -0.00030 0.00222 -0.00062 0.00161 1.09871 D58 -3.10885 0.00046 0.01135 0.00504 0.01626 -3.09259 D59 -3.10199 -0.00001 -0.00092 -0.00087 -0.00176 -3.10375 D60 -1.05691 -0.00051 0.00300 -0.00590 -0.00287 -1.05978 D61 1.02033 0.00026 0.01213 -0.00024 0.01178 1.03210 D62 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00003 D63 2.13782 -0.00011 0.00744 -0.00706 0.00036 2.13818 D64 -2.13225 0.00037 0.01429 -0.00068 0.01354 -2.11871 D65 -2.13783 0.00011 -0.00744 0.00709 -0.00033 -2.13816 D66 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00000 D67 2.01308 0.00047 0.00686 0.00640 0.01321 2.02629 D68 2.13223 -0.00037 -0.01432 0.00076 -0.01349 2.11875 D69 -2.01315 -0.00047 -0.00687 -0.00632 -0.01313 -2.02629 D70 -0.00004 0.00000 -0.00002 0.00006 0.00005 0.00000 D71 -1.84266 -0.00020 -0.00531 0.00003 -0.00529 -1.84795 D72 0.24639 -0.00012 -0.00242 -0.00172 -0.00408 0.24230 D73 2.33112 -0.00029 -0.00500 -0.00170 -0.00686 2.32426 D74 1.84273 0.00019 0.00530 -0.00010 0.00522 1.84795 D75 -0.24633 0.00012 0.00241 0.00168 0.00404 -0.24230 D76 -2.33103 0.00028 0.00500 0.00162 0.00677 -2.32426 D77 -0.41066 0.00002 0.00286 0.00259 0.00543 -0.40523 D78 -2.45035 -0.00124 -0.00442 -0.00785 -0.01240 -2.46275 D79 1.68877 0.00113 0.00815 0.01034 0.01856 1.70733 D80 0.41064 -0.00002 -0.00285 -0.00258 -0.00541 0.40522 D81 2.45031 0.00124 0.00443 0.00789 0.01244 2.46275 D82 -1.68880 -0.00113 -0.00814 -0.01034 -0.01854 -1.70734 Item Value Threshold Converged? Maximum Force 0.005100 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.030959 0.001800 NO RMS Displacement 0.007475 0.001200 NO Predicted change in Energy=-3.690379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972819 0.474964 0.014325 2 6 0 -1.080937 1.100002 1.387073 3 6 0 0.335143 0.990861 -0.653459 4 6 0 0.335163 2.547224 -0.653463 5 6 0 -1.080842 2.438010 1.387143 6 1 0 1.195683 0.597742 -0.106977 7 1 0 0.403601 0.600148 -1.675474 8 1 0 0.403451 2.937924 -1.675493 9 1 0 1.195810 2.940335 -0.107140 10 1 0 -1.150258 0.489629 2.283083 11 1 0 -1.150096 3.048301 2.283215 12 6 0 -0.972712 3.063169 0.014458 13 6 0 -2.135120 2.544842 -0.865571 14 6 0 -2.135164 0.993470 -0.865668 15 8 0 -3.428234 2.913298 -0.385583 16 8 0 -3.428301 0.625021 -0.385721 17 6 0 -4.035094 1.769143 0.183165 18 1 0 -0.992421 4.154863 0.048351 19 1 0 -0.992633 -0.616731 0.048111 20 1 0 -2.033649 0.583172 -1.876699 21 1 0 -2.033587 2.955257 -1.876552 22 1 0 -5.099684 1.769187 -0.075508 23 1 0 -3.910788 1.769068 1.274636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512216 0.000000 3 C 1.556551 2.486154 0.000000 4 C 2.539885 2.874643 1.556363 0.000000 5 C 2.397884 1.338008 2.874598 2.486176 0.000000 6 H 2.175360 2.769016 1.092572 2.199914 3.286571 7 H 2.183031 3.439898 1.096293 2.200067 3.867936 8 H 3.288735 3.867903 2.200062 1.096292 3.439881 9 H 3.285690 3.286802 2.199923 1.092574 2.769180 10 H 2.275733 1.086368 3.328803 3.881169 2.145628 11 H 3.435309 2.145628 3.881114 3.328836 1.086368 12 C 2.588205 2.397876 2.539893 1.556552 1.512211 13 C 2.531709 2.876329 2.926097 2.479374 2.489505 14 C 1.547347 2.489495 2.479406 2.926038 2.876360 15 O 3.483455 3.455453 4.234445 3.790636 2.979716 16 O 2.492377 2.979685 3.790651 4.234408 3.455509 17 C 3.328803 3.259476 4.517149 4.517134 3.259532 18 H 3.680108 3.336493 3.502266 2.199892 2.178937 19 H 1.092398 2.178943 2.199896 3.502265 3.336500 20 H 2.170954 3.439038 2.696980 3.311356 3.873104 21 H 3.294313 3.873081 3.311448 2.696927 3.439037 22 H 4.325979 4.328658 5.520613 5.520592 4.328714 23 H 3.448877 2.910043 4.727694 4.727705 2.910110 6 7 8 9 10 6 H 0.000000 7 H 1.757151 0.000000 8 H 2.926487 2.337776 0.000000 9 H 2.342593 2.926387 1.757148 0.000000 10 H 3.350748 4.254041 4.906983 4.150080 0.000000 11 H 4.149812 4.906999 4.254064 3.350929 2.558673 12 C 3.285577 3.288857 2.182990 2.175399 3.435301 13 C 3.932036 3.298921 2.693479 3.439001 3.886885 14 C 3.439005 2.693662 3.298679 3.932052 3.337443 15 O 5.178806 4.658051 4.043054 4.632499 4.264402 16 O 4.632458 4.043211 4.657827 5.178869 3.511456 17 C 5.368183 4.952080 4.951903 5.368270 3.790658 18 H 4.179119 4.190041 2.530027 2.507510 4.295682 19 H 2.507533 2.530022 4.189921 4.179247 2.498795 20 H 3.682487 2.445602 3.394819 4.372295 4.253577 21 H 4.372351 3.395122 2.445379 3.682397 4.915502 22 H 6.403509 5.849162 5.848966 6.403580 4.774745 23 H 5.418202 5.355696 5.355572 5.418350 3.205380 11 12 13 14 15 11 H 0.000000 12 C 2.275729 0.000000 13 C 3.337453 1.547355 0.000000 14 C 3.886920 2.531713 1.551371 0.000000 15 O 3.511498 2.492405 1.427687 2.363948 0.000000 16 O 4.264472 3.483479 2.363955 1.427693 2.288277 17 C 3.790734 3.328836 2.304660 2.304659 1.414512 18 H 2.498791 1.092397 2.175588 3.483633 2.768207 19 H 4.295689 3.680108 3.483624 2.175573 4.310609 20 H 4.915527 3.294306 2.209259 1.095826 3.098028 21 H 4.253572 2.170949 1.095825 2.209256 2.042006 22 H 4.774825 4.326013 3.164566 3.164565 2.049118 23 H 3.205478 3.448919 2.887093 2.887091 2.073270 16 17 18 19 20 16 O 0.000000 17 C 1.414512 0.000000 18 H 4.310651 3.868810 0.000000 19 H 2.768147 3.868747 4.771594 0.000000 20 H 2.042014 3.107306 4.188908 2.495671 0.000000 21 H 3.098032 3.107303 2.495663 4.188916 2.372085 22 H 2.049114 1.095566 4.751464 4.751396 3.748532 23 H 2.073264 1.098527 3.963920 3.963841 3.854986 21 22 23 21 H 0.000000 22 H 3.748530 0.000000 23 H 3.854986 1.798989 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 0.728692 -1.294101 0.107159 2 6 0 0.628157 -0.669013 1.480459 3 6 0 2.032921 -0.778191 -0.567877 4 6 0 2.032894 0.778172 -0.567942 5 6 0 0.628212 0.668995 1.480477 6 1 0 2.896485 -1.171263 -0.026153 7 1 0 2.095732 -1.168942 -1.590240 8 1 0 2.095510 1.168834 -1.590350 9 1 0 2.896540 1.171330 -0.026408 10 1 0 0.563816 -1.279354 2.376863 11 1 0 0.563901 1.279319 2.376894 12 6 0 0.728721 1.294104 0.107190 13 6 0 -0.438526 0.775706 -0.766370 14 6 0 -0.438523 -0.775665 -0.766406 15 8 0 -1.728974 1.144142 -0.279244 16 8 0 -1.728972 -1.144135 -0.279293 17 6 0 -2.332640 -0.000009 0.292900 18 1 0 0.709167 2.385798 0.141149 19 1 0 0.709099 -2.385796 0.141096 20 1 0 -0.342595 -1.186000 -1.777968 21 1 0 -0.342604 1.186085 -1.777913 22 1 0 -3.398647 -0.000007 0.040125 23 1 0 -2.202294 -0.000037 1.383666 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0392205 1.1646301 1.0618688 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2195183666 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= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000059 0.000012 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602454297 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000299876 0.000667509 0.000758899 2 6 0.000158286 -0.001026020 -0.000254236 3 6 -0.000031472 0.000330547 -0.000019760 4 6 -0.000030869 -0.000329259 -0.000021434 5 6 0.000151401 0.001024152 -0.000254737 6 1 0.000488190 0.000076384 0.000203058 7 1 0.000011787 0.000051980 -0.000209966 8 1 0.000014776 -0.000052313 -0.000211399 9 1 0.000485543 -0.000076736 0.000204286 10 1 -0.000026494 0.000398679 -0.000140359 11 1 -0.000026472 -0.000398776 -0.000140217 12 6 0.000301518 -0.000668030 0.000757600 13 6 -0.001310827 0.001209503 0.000422820 14 6 -0.001312438 -0.001210331 0.000423167 15 8 0.001059661 -0.001053479 -0.000157625 16 8 0.001061298 0.001054923 -0.000160942 17 6 -0.000270415 -0.000000557 -0.000799404 18 1 -0.000010069 0.000516495 0.000038265 19 1 -0.000009237 -0.000516058 0.000039061 20 1 -0.000088327 -0.000151796 -0.000578755 21 1 -0.000088294 0.000152019 -0.000579331 22 1 -0.000705184 0.000000502 -0.000070798 23 1 -0.000122239 0.000000662 0.000751807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312438 RMS 0.000539142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862872 RMS 0.000260539 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.88D-04 DEPred=-3.69D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 8.4853D-01 2.6614D-01 Trust test= 1.05D+00 RLast= 8.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01162 0.01275 0.01619 Eigenvalues --- 0.01842 0.01962 0.02905 0.03161 0.03711 Eigenvalues --- 0.04259 0.04477 0.04611 0.04838 0.04892 Eigenvalues --- 0.04941 0.05009 0.05491 0.06534 0.06951 Eigenvalues --- 0.07453 0.07569 0.07741 0.07813 0.08299 Eigenvalues --- 0.08388 0.08806 0.09028 0.09855 0.10127 Eigenvalues --- 0.11739 0.12145 0.12373 0.14929 0.16000 Eigenvalues --- 0.16841 0.18519 0.20565 0.23402 0.24223 Eigenvalues --- 0.25533 0.25611 0.27287 0.27665 0.28061 Eigenvalues --- 0.30086 0.32607 0.32905 0.33019 0.33097 Eigenvalues --- 0.33175 0.33194 0.33351 0.33379 0.33847 Eigenvalues --- 0.34203 0.35498 0.35883 0.36213 0.36435 Eigenvalues --- 0.37889 0.39041 0.51569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.30346667D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07073 -0.07073 Iteration 1 RMS(Cart)= 0.00567481 RMS(Int)= 0.00002263 Iteration 2 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85767 -0.00049 -0.00014 -0.00168 -0.00182 2.85585 R2 2.94145 0.00047 -0.00002 0.00171 0.00169 2.94315 R3 2.92406 0.00086 -0.00007 0.00336 0.00329 2.92735 R4 2.06433 0.00052 -0.00004 0.00134 0.00130 2.06563 R5 2.52847 0.00035 0.00031 0.00049 0.00080 2.52927 R6 2.05294 -0.00034 0.00009 -0.00083 -0.00074 2.05220 R7 2.94110 -0.00028 0.00038 -0.00134 -0.00096 2.94014 R8 2.06466 0.00046 -0.00023 0.00124 0.00102 2.06568 R9 2.07169 0.00018 -0.00009 0.00044 0.00035 2.07205 R10 2.07169 0.00018 -0.00009 0.00045 0.00036 2.07205 R11 2.06467 0.00046 -0.00023 0.00124 0.00101 2.06568 R12 2.94146 0.00047 -0.00002 0.00172 0.00170 2.94315 R13 2.05294 -0.00034 0.00009 -0.00083 -0.00074 2.05220 R14 2.85766 -0.00048 -0.00014 -0.00167 -0.00181 2.85585 R15 2.92408 0.00086 -0.00007 0.00334 0.00328 2.92735 R16 2.06433 0.00052 -0.00004 0.00134 0.00130 2.06563 R17 2.93167 0.00062 0.00017 0.00265 0.00282 2.93449 R18 2.69794 -0.00071 -0.00113 -0.00203 -0.00316 2.69477 R19 2.07081 0.00058 0.00005 0.00163 0.00167 2.07248 R20 2.69795 -0.00072 -0.00113 -0.00204 -0.00317 2.69478 R21 2.07081 0.00058 0.00005 0.00162 0.00167 2.07248 R22 2.67304 -0.00008 -0.00106 -0.00053 -0.00159 2.67145 R23 2.67304 -0.00008 -0.00106 -0.00053 -0.00159 2.67145 R24 2.07032 0.00070 0.00031 0.00205 0.00237 2.07269 R25 2.07591 0.00074 0.00049 0.00217 0.00266 2.07857 A1 1.88866 -0.00017 0.00017 -0.00055 -0.00038 1.88828 A2 1.90080 0.00011 -0.00009 0.00049 0.00040 1.90120 A3 1.96458 0.00001 0.00023 -0.00040 -0.00017 1.96441 A4 1.85060 0.00011 -0.00048 0.00115 0.00066 1.85126 A5 1.93878 0.00006 0.00000 -0.00023 -0.00023 1.93855 A6 1.91648 -0.00010 0.00013 -0.00035 -0.00022 1.91626 A7 1.99695 0.00007 0.00013 0.00006 0.00019 1.99714 A8 2.11887 0.00022 0.00081 0.00194 0.00275 2.12162 A9 2.16737 -0.00029 -0.00094 -0.00201 -0.00294 2.16443 A10 1.90863 0.00005 0.00009 -0.00006 0.00003 1.90866 A11 1.90498 0.00016 -0.00024 0.00207 0.00183 1.90682 A12 1.91166 0.00001 -0.00029 0.00045 0.00016 1.91182 A13 1.93885 -0.00022 0.00010 -0.00199 -0.00189 1.93696 A14 1.93520 -0.00004 -0.00008 -0.00102 -0.00110 1.93410 A15 1.86384 0.00004 0.00041 0.00063 0.00104 1.86488 A16 1.93519 -0.00004 -0.00008 -0.00102 -0.00110 1.93410 A17 1.93886 -0.00022 0.00010 -0.00200 -0.00190 1.93697 A18 1.90864 0.00005 0.00009 -0.00006 0.00003 1.90867 A19 1.86384 0.00004 0.00041 0.00063 0.00104 1.86488 A20 1.91160 0.00001 -0.00029 0.00049 0.00020 1.91180 A21 1.90503 0.00016 -0.00024 0.00205 0.00180 1.90684 A22 2.16737 -0.00029 -0.00093 -0.00201 -0.00294 2.16443 A23 1.99694 0.00007 0.00013 0.00007 0.00020 1.99714 A24 2.11887 0.00022 0.00081 0.00194 0.00275 2.12162 A25 1.88868 -0.00017 0.00017 -0.00055 -0.00038 1.88830 A26 1.85056 0.00011 -0.00048 0.00117 0.00068 1.85124 A27 1.93877 0.00006 0.00000 -0.00022 -0.00022 1.93855 A28 1.90081 0.00010 -0.00009 0.00047 0.00038 1.90119 A29 1.96458 0.00001 0.00023 -0.00040 -0.00017 1.96441 A30 1.91649 -0.00010 0.00013 -0.00036 -0.00023 1.91626 A31 1.91244 -0.00016 0.00014 -0.00099 -0.00085 1.91158 A32 1.98532 0.00046 0.00003 0.00334 0.00338 1.98870 A33 1.90671 0.00000 -0.00053 0.00022 -0.00032 1.90640 A34 1.83183 -0.00027 -0.00015 -0.00088 -0.00105 1.83078 A35 1.95462 0.00007 -0.00056 -0.00090 -0.00146 1.95316 A36 1.87280 -0.00010 0.00109 -0.00081 0.00029 1.87308 A37 1.91244 -0.00016 0.00013 -0.00099 -0.00085 1.91159 A38 1.98529 0.00046 0.00004 0.00336 0.00340 1.98870 A39 1.90673 0.00000 -0.00053 0.00021 -0.00033 1.90640 A40 1.83183 -0.00027 -0.00015 -0.00089 -0.00105 1.83078 A41 1.95463 0.00007 -0.00056 -0.00091 -0.00147 1.95316 A42 1.87280 -0.00010 0.00109 -0.00082 0.00028 1.87308 A43 1.89127 0.00066 0.00009 0.00451 0.00457 1.89584 A44 1.89126 0.00066 0.00009 0.00451 0.00458 1.89584 A45 1.88441 -0.00067 0.00033 -0.00138 -0.00108 1.88333 A46 1.89856 0.00029 0.00063 0.00160 0.00223 1.90079 A47 1.92944 0.00012 0.00040 0.00008 0.00049 1.92993 A48 1.89856 0.00029 0.00063 0.00161 0.00224 1.90080 A49 1.92943 0.00012 0.00040 0.00009 0.00050 1.92993 A50 1.92256 -0.00016 -0.00230 -0.00195 -0.00425 1.91831 D1 1.00914 0.00001 -0.00033 0.00049 0.00016 1.00930 D2 -2.13103 0.00002 -0.00041 -0.00076 -0.00117 -2.13220 D3 -0.99512 -0.00008 0.00019 -0.00082 -0.00062 -0.99574 D4 2.14789 -0.00007 0.00012 -0.00207 -0.00195 2.14595 D5 -3.12472 -0.00003 -0.00006 -0.00045 -0.00051 -3.12524 D6 0.01829 -0.00002 -0.00013 -0.00170 -0.00184 0.01646 D7 -0.95602 0.00001 0.00034 -0.00029 0.00005 -0.95597 D8 1.16828 -0.00013 0.00037 -0.00147 -0.00111 1.16717 D9 -3.08002 0.00002 0.00056 0.00072 0.00129 -3.07873 D10 1.08096 0.00010 0.00007 0.00060 0.00067 1.08163 D11 -3.07792 -0.00004 0.00010 -0.00059 -0.00049 -3.07841 D12 -1.04303 0.00011 0.00029 0.00161 0.00190 -1.04113 D13 -3.12090 0.00008 -0.00007 0.00075 0.00068 -3.12023 D14 -0.99661 -0.00006 -0.00004 -0.00044 -0.00048 -0.99709 D15 1.03828 0.00009 0.00015 0.00176 0.00191 1.04020 D16 0.94522 -0.00005 -0.00019 0.00027 0.00008 0.94530 D17 -1.09873 0.00011 -0.00011 -0.00004 -0.00015 -1.09889 D18 3.09257 -0.00007 -0.00115 -0.00136 -0.00251 3.09006 D19 -1.08357 0.00004 -0.00009 0.00007 -0.00002 -1.08360 D20 -3.12753 0.00020 -0.00001 -0.00024 -0.00025 -3.12778 D21 1.06377 0.00002 -0.00105 -0.00156 -0.00261 1.06117 D22 3.10370 -0.00004 0.00012 -0.00014 -0.00002 3.10369 D23 1.05975 0.00012 0.00020 -0.00045 -0.00024 1.05950 D24 -1.03213 -0.00005 -0.00083 -0.00177 -0.00260 -1.03474 D25 -3.14014 0.00001 -0.00007 -0.00127 -0.00134 -3.14148 D26 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D27 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D28 3.14018 -0.00001 0.00008 0.00121 0.00129 3.14147 D29 -2.10956 -0.00002 0.00034 0.00002 0.00037 -2.10920 D30 2.10393 0.00009 -0.00019 0.00118 0.00099 2.10492 D31 0.00011 0.00000 -0.00001 -0.00006 -0.00007 0.00004 D32 2.06987 -0.00011 0.00052 -0.00126 -0.00074 2.06913 D33 0.00018 0.00000 -0.00001 -0.00010 -0.00011 0.00007 D34 -2.10364 -0.00009 0.00017 -0.00134 -0.00117 -2.10482 D35 0.00018 0.00000 -0.00001 -0.00010 -0.00011 0.00006 D36 -2.06951 0.00011 -0.00054 0.00105 0.00051 -2.06900 D37 2.10985 0.00002 -0.00036 -0.00019 -0.00055 2.10930 D38 0.95588 -0.00001 -0.00032 0.00036 0.00003 0.95591 D39 -1.08111 -0.00010 -0.00005 -0.00052 -0.00057 -1.08168 D40 3.12078 -0.00008 0.00008 -0.00067 -0.00059 3.12019 D41 3.07984 -0.00002 -0.00055 -0.00063 -0.00118 3.07866 D42 1.04285 -0.00011 -0.00028 -0.00151 -0.00179 1.04107 D43 -1.03845 -0.00009 -0.00014 -0.00166 -0.00180 -1.04025 D44 -1.16847 0.00013 -0.00035 0.00157 0.00122 -1.16725 D45 3.07773 0.00004 -0.00008 0.00069 0.00061 3.07834 D46 0.99643 0.00006 0.00006 0.00054 0.00060 0.99703 D47 -1.00918 -0.00001 0.00032 -0.00039 -0.00007 -1.00925 D48 0.99505 0.00008 -0.00020 0.00094 0.00073 0.99578 D49 3.12467 0.00003 0.00005 0.00054 0.00060 3.12527 D50 2.13107 -0.00002 0.00040 0.00075 0.00115 2.13221 D51 -2.14789 0.00007 -0.00013 0.00208 0.00195 -2.14594 D52 -0.01827 0.00002 0.00013 0.00169 0.00182 -0.01646 D53 1.08355 -0.00004 0.00009 -0.00005 0.00004 1.08360 D54 3.12752 -0.00020 0.00001 0.00026 0.00026 3.12778 D55 -1.06378 -0.00002 0.00105 0.00157 0.00262 -1.06116 D56 -0.94526 0.00005 0.00019 -0.00025 -0.00006 -0.94531 D57 1.09871 -0.00011 0.00011 0.00005 0.00016 1.09887 D58 -3.09259 0.00007 0.00115 0.00137 0.00252 -3.09007 D59 -3.10375 0.00004 -0.00012 0.00017 0.00005 -3.10370 D60 -1.05978 -0.00012 -0.00020 0.00048 0.00027 -1.05951 D61 1.03210 0.00006 0.00083 0.00179 0.00262 1.03473 D62 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D63 2.13818 0.00030 0.00003 0.00292 0.00295 2.14113 D64 -2.11871 0.00006 0.00096 0.00099 0.00194 -2.11677 D65 -2.13816 -0.00030 -0.00002 -0.00295 -0.00297 -2.14112 D66 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D67 2.02629 -0.00024 0.00093 -0.00193 -0.00100 2.02529 D68 2.11875 -0.00006 -0.00095 -0.00103 -0.00198 2.11677 D69 -2.02629 0.00024 -0.00093 0.00192 0.00099 -2.02529 D70 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D71 -1.84795 0.00005 -0.00037 -0.00713 -0.00751 -1.85546 D72 0.24230 -0.00007 -0.00029 -0.00706 -0.00736 0.23494 D73 2.32426 -0.00017 -0.00049 -0.00894 -0.00944 2.31482 D74 1.84795 -0.00005 0.00037 0.00714 0.00752 1.85546 D75 -0.24230 0.00007 0.00029 0.00706 0.00735 -0.23494 D76 -2.32426 0.00017 0.00048 0.00895 0.00944 -2.31482 D77 -0.40523 0.00028 0.00038 0.01256 0.01294 -0.39229 D78 -2.46275 0.00014 -0.00088 0.01053 0.00965 -2.45310 D79 1.70733 0.00008 0.00131 0.01186 0.01317 1.72050 D80 0.40522 -0.00028 -0.00038 -0.01256 -0.01294 0.39229 D81 2.46275 -0.00014 0.00088 -0.01053 -0.00965 2.45310 D82 -1.70734 -0.00008 -0.00131 -0.01185 -0.01315 -1.72049 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.044731 0.001800 NO RMS Displacement 0.005674 0.001200 NO Predicted change in Energy=-3.138962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970381 0.474877 0.016432 2 6 0 -1.074745 1.099791 1.388465 3 6 0 0.336745 0.991118 -0.654801 4 6 0 0.336783 2.546974 -0.654760 5 6 0 -1.074717 2.438223 1.388524 6 1 0 1.200220 0.599707 -0.110651 7 1 0 0.402336 0.601493 -1.677620 8 1 0 0.402329 2.936647 -1.677564 9 1 0 1.200312 2.938317 -0.110647 10 1 0 -1.142953 0.492286 2.286037 11 1 0 -1.142891 3.045651 2.286149 12 6 0 -0.970295 3.063250 0.016547 13 6 0 -2.136695 2.545575 -0.861634 14 6 0 -2.136743 0.992709 -0.861704 15 8 0 -3.428790 2.912170 -0.382455 16 8 0 -3.428865 0.626151 -0.382561 17 6 0 -4.043476 1.769156 0.178029 18 1 0 -0.989414 4.155627 0.050950 19 1 0 -0.989578 -0.617503 0.050743 20 1 0 -2.035806 0.583555 -1.874214 21 1 0 -2.035727 2.954817 -1.874105 22 1 0 -5.106676 1.769204 -0.091453 23 1 0 -3.934459 1.769104 1.272547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511253 0.000000 3 C 1.557446 2.485770 0.000000 4 C 2.540229 2.874286 1.555855 0.000000 5 C 2.397551 1.338432 2.874285 2.485794 0.000000 6 H 2.177899 2.770000 1.093111 2.198506 3.286792 7 H 2.184078 3.439615 1.096480 2.198962 3.867364 8 H 3.288506 3.867341 2.198961 1.096480 3.439620 9 H 3.285818 3.286853 2.198508 1.093111 2.770084 10 H 2.276223 1.085978 3.329695 3.880676 2.144028 11 H 3.433695 2.144027 3.880672 3.329724 1.085978 12 C 2.588373 2.397549 2.540235 1.557449 1.511252 13 C 2.533590 2.877669 2.928655 2.482114 2.490488 14 C 1.549087 2.490496 2.482127 2.928633 2.877661 15 O 3.484721 3.458671 4.236020 3.793028 2.983731 16 O 2.495239 2.983747 3.793037 4.236007 3.458664 17 C 3.338440 3.275145 4.526068 4.526059 3.275131 18 H 3.680962 3.336820 3.502985 2.201044 2.178499 19 H 1.093087 2.178498 2.201042 3.502981 3.336820 20 H 2.172896 3.440234 2.698531 3.312289 3.874137 21 H 3.295329 3.874142 3.312316 2.698507 3.440226 22 H 4.335419 4.346808 5.527532 5.527521 4.346793 23 H 3.469669 2.939282 4.750065 4.750063 2.939268 6 7 8 9 10 6 H 0.000000 7 H 1.758413 0.000000 8 H 2.924575 2.335154 0.000000 9 H 2.338610 2.924537 1.758411 0.000000 10 H 3.353522 4.255634 4.906417 4.149465 0.000000 11 H 4.149393 4.906435 4.255656 3.353618 2.553365 12 C 3.285781 3.288550 2.184065 2.177917 3.433693 13 C 3.935147 3.300298 2.695426 3.442941 3.887332 14 C 3.442943 2.695494 3.300213 3.935151 3.338610 15 O 5.181612 4.657704 4.044178 4.637149 4.266350 16 O 4.637139 4.044241 4.657625 5.181633 3.516351 17 C 5.380269 4.957027 4.956959 5.380297 3.806197 18 H 4.179137 4.190083 2.531921 2.510549 4.294096 19 H 2.510550 2.531919 4.190040 4.179177 2.500339 20 H 3.685414 2.446120 3.394144 4.373503 4.255961 21 H 4.373519 3.394244 2.446033 3.685377 4.916085 22 H 6.414439 5.850529 5.850454 6.414460 4.795214 23 H 5.444782 5.373508 5.373457 5.444829 3.232636 11 12 13 14 15 11 H 0.000000 12 C 2.276223 0.000000 13 C 3.338602 1.549089 0.000000 14 C 3.887325 2.533587 1.552866 0.000000 15 O 3.516334 2.495240 1.426013 2.362921 0.000000 16 O 4.266341 3.484724 2.362922 1.426016 2.286019 17 C 3.806181 3.338442 2.306413 2.306414 1.413670 18 H 2.500343 1.093087 2.177460 3.486166 2.772108 19 H 4.294094 3.680962 3.486168 2.177459 4.312309 20 H 4.916079 3.295326 2.210208 1.096709 3.096482 21 H 4.255951 2.172894 1.096709 2.210210 2.041436 22 H 4.795196 4.335420 3.164920 3.164923 2.050940 23 H 3.232618 3.469671 2.896479 2.896481 2.073966 16 17 18 19 20 16 O 0.000000 17 C 1.413671 0.000000 18 H 4.312314 3.877975 0.000000 19 H 2.772101 3.877968 4.773130 0.000000 20 H 2.041435 3.106137 4.190572 2.498517 0.000000 21 H 3.096485 3.106139 2.498510 4.190577 2.371263 22 H 2.050942 1.096820 4.761002 4.760996 3.743560 23 H 2.073969 1.099934 3.982597 3.982589 3.861672 21 22 23 21 H 0.000000 22 H 3.743562 0.000000 23 H 3.861673 1.798496 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 0.730795 -1.294185 0.107628 2 6 0 0.635231 -0.669225 1.480282 3 6 0 2.033561 -0.777921 -0.572012 4 6 0 2.033543 0.777935 -0.572027 5 6 0 0.635212 0.669207 1.480293 6 1 0 2.900530 -1.169281 -0.033410 7 1 0 2.092589 -1.167580 -1.595218 8 1 0 2.092498 1.167574 -1.595245 9 1 0 2.900538 1.169329 -0.033491 10 1 0 0.572817 -1.276700 2.378295 11 1 0 0.572788 1.276665 2.378316 12 6 0 0.730789 1.294188 0.107651 13 6 0 -0.441214 0.776441 -0.762995 14 6 0 -0.441206 -0.776425 -0.763010 15 8 0 -1.730215 1.143007 -0.275533 16 8 0 -1.730208 -1.143012 -0.275557 17 6 0 -2.341244 -0.000010 0.288932 18 1 0 0.711852 2.386566 0.142137 19 1 0 0.711859 -2.386564 0.142101 20 1 0 -0.346766 -1.185613 -1.776132 21 1 0 -0.346772 1.185650 -1.776109 22 1 0 -3.406154 -0.000009 0.026291 23 1 0 -2.225193 -0.000019 1.382726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0405373 1.1615531 1.0592928 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8929195987 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= 225 RedAO= T EigKep= 8.43D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000693 -0.000003 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602484895 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087609 0.000000251 0.000355513 2 6 -0.000129951 -0.000152637 -0.000085899 3 6 -0.000255138 0.000135491 -0.000058100 4 6 -0.000256104 -0.000134968 -0.000057836 5 6 -0.000124074 0.000152241 -0.000085840 6 1 0.000025329 -0.000068443 0.000049220 7 1 0.000037071 -0.000046377 -0.000031645 8 1 0.000037801 0.000046144 -0.000031536 9 1 0.000024629 0.000068566 0.000050257 10 1 0.000002405 0.000024078 -0.000070809 11 1 0.000002479 -0.000023864 -0.000070652 12 6 0.000085979 -0.000000557 0.000353815 13 6 -0.000258674 0.000270229 -0.000214139 14 6 -0.000260015 -0.000270346 -0.000214189 15 8 0.000519034 0.000188554 0.000134002 16 8 0.000519582 -0.000187521 0.000134334 17 6 -0.000171404 -0.000000278 0.000248937 18 1 0.000005419 0.000102118 -0.000027448 19 1 0.000005467 -0.000102039 -0.000027710 20 1 -0.000025639 -0.000049314 -0.000075959 21 1 -0.000026313 0.000049074 -0.000076000 22 1 0.000048178 -0.000000144 -0.000275845 23 1 0.000106327 -0.000000259 0.000077532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519582 RMS 0.000162214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000417041 RMS 0.000090680 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.06D-05 DEPred=-3.14D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 8.4853D-01 1.2117D-01 Trust test= 9.75D-01 RLast= 4.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01078 0.01164 0.01620 Eigenvalues --- 0.01838 0.01965 0.03043 0.03159 0.03712 Eigenvalues --- 0.04264 0.04478 0.04601 0.04828 0.04889 Eigenvalues --- 0.04944 0.05003 0.05547 0.06526 0.06868 Eigenvalues --- 0.07455 0.07564 0.07738 0.07799 0.08217 Eigenvalues --- 0.08374 0.08836 0.09617 0.10128 0.10174 Eigenvalues --- 0.11740 0.12142 0.12404 0.14987 0.16000 Eigenvalues --- 0.16861 0.18520 0.21665 0.23657 0.24232 Eigenvalues --- 0.25337 0.25533 0.27284 0.28063 0.28666 Eigenvalues --- 0.29861 0.32501 0.32905 0.33019 0.33096 Eigenvalues --- 0.33183 0.33194 0.33338 0.33379 0.33732 Eigenvalues --- 0.33911 0.34910 0.35901 0.36213 0.36247 Eigenvalues --- 0.37340 0.39067 0.51389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.06541787D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97024 0.04847 -0.01871 Iteration 1 RMS(Cart)= 0.00119889 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85585 -0.00013 0.00002 -0.00066 -0.00064 2.85521 R2 2.94315 -0.00011 -0.00006 -0.00021 -0.00027 2.94288 R3 2.92735 -0.00010 -0.00012 0.00031 0.00019 2.92754 R4 2.06563 0.00010 -0.00005 0.00040 0.00035 2.06598 R5 2.52927 0.00014 0.00006 0.00020 0.00026 2.52953 R6 2.05220 -0.00007 0.00005 -0.00028 -0.00023 2.05197 R7 2.94014 0.00008 0.00013 -0.00035 -0.00022 2.93992 R8 2.06568 0.00007 -0.00009 0.00035 0.00026 2.06594 R9 2.07205 0.00005 -0.00003 0.00018 0.00015 2.07219 R10 2.07205 0.00005 -0.00003 0.00018 0.00015 2.07219 R11 2.06568 0.00007 -0.00009 0.00035 0.00026 2.06594 R12 2.94315 -0.00011 -0.00006 -0.00022 -0.00028 2.94288 R13 2.05220 -0.00007 0.00005 -0.00028 -0.00023 2.05197 R14 2.85585 -0.00013 0.00002 -0.00066 -0.00064 2.85521 R15 2.92735 -0.00010 -0.00012 0.00031 0.00019 2.92754 R16 2.06563 0.00010 -0.00005 0.00040 0.00035 2.06598 R17 2.93449 0.00027 -0.00004 0.00184 0.00180 2.93629 R18 2.69477 -0.00042 -0.00021 -0.00118 -0.00138 2.69339 R19 2.07248 0.00009 -0.00004 0.00041 0.00038 2.07286 R20 2.69478 -0.00042 -0.00021 -0.00118 -0.00138 2.69340 R21 2.07248 0.00009 -0.00004 0.00041 0.00038 2.07286 R22 2.67145 0.00019 -0.00023 0.00036 0.00013 2.67158 R23 2.67145 0.00019 -0.00023 0.00036 0.00013 2.67158 R24 2.07269 0.00002 0.00001 0.00029 0.00031 2.07300 R25 2.07857 0.00009 0.00005 0.00048 0.00053 2.07910 A1 1.88828 0.00005 0.00006 0.00068 0.00074 1.88902 A2 1.90120 -0.00006 -0.00004 -0.00080 -0.00083 1.90037 A3 1.96441 0.00001 0.00007 0.00026 0.00033 1.96474 A4 1.85126 -0.00006 -0.00015 -0.00009 -0.00024 1.85103 A5 1.93855 0.00003 0.00001 -0.00001 0.00000 1.93855 A6 1.91626 0.00002 0.00004 -0.00008 -0.00004 1.91622 A7 1.99714 0.00003 0.00003 0.00021 0.00023 1.99737 A8 2.12162 -0.00003 0.00013 0.00007 0.00020 2.12182 A9 2.16443 0.00001 -0.00016 -0.00027 -0.00043 2.16399 A10 1.90866 0.00003 0.00002 0.00022 0.00024 1.90891 A11 1.90682 -0.00005 -0.00012 -0.00026 -0.00037 1.90644 A12 1.91182 0.00000 -0.00008 0.00025 0.00016 1.91198 A13 1.93696 0.00000 0.00008 -0.00017 -0.00009 1.93687 A14 1.93410 0.00003 0.00001 0.00016 0.00018 1.93428 A15 1.86488 -0.00001 0.00008 -0.00021 -0.00014 1.86475 A16 1.93410 0.00003 0.00001 0.00017 0.00018 1.93428 A17 1.93697 0.00000 0.00008 -0.00017 -0.00009 1.93687 A18 1.90867 0.00003 0.00002 0.00022 0.00024 1.90891 A19 1.86488 -0.00001 0.00008 -0.00021 -0.00013 1.86475 A20 1.91180 0.00000 -0.00008 0.00026 0.00018 1.91198 A21 1.90684 -0.00005 -0.00012 -0.00027 -0.00039 1.90645 A22 2.16443 0.00001 -0.00016 -0.00027 -0.00043 2.16399 A23 1.99714 0.00003 0.00003 0.00021 0.00024 1.99737 A24 2.12162 -0.00004 0.00013 0.00007 0.00020 2.12182 A25 1.88830 0.00005 0.00006 0.00066 0.00072 1.88902 A26 1.85124 -0.00006 -0.00015 -0.00008 -0.00022 1.85102 A27 1.93855 0.00003 0.00001 -0.00001 0.00000 1.93855 A28 1.90119 -0.00006 -0.00003 -0.00079 -0.00082 1.90037 A29 1.96441 0.00001 0.00007 0.00026 0.00033 1.96474 A30 1.91626 0.00002 0.00004 -0.00008 -0.00004 1.91622 A31 1.91158 0.00000 0.00006 -0.00024 -0.00018 1.91141 A32 1.98870 -0.00023 -0.00009 -0.00195 -0.00204 1.98666 A33 1.90640 0.00010 -0.00013 0.00095 0.00082 1.90721 A34 1.83078 0.00008 -0.00001 0.00003 0.00002 1.83080 A35 1.95316 -0.00002 -0.00010 0.00067 0.00057 1.95373 A36 1.87308 0.00007 0.00028 0.00051 0.00079 1.87388 A37 1.91159 0.00000 0.00006 -0.00024 -0.00018 1.91141 A38 1.98870 -0.00023 -0.00009 -0.00195 -0.00204 1.98666 A39 1.90640 0.00010 -0.00013 0.00095 0.00081 1.90722 A40 1.83078 0.00008 -0.00001 0.00003 0.00002 1.83080 A41 1.95316 -0.00002 -0.00010 0.00067 0.00057 1.95373 A42 1.87308 0.00007 0.00028 0.00051 0.00080 1.87387 A43 1.89584 -0.00013 -0.00011 0.00088 0.00077 1.89661 A44 1.89584 -0.00013 -0.00011 0.00088 0.00077 1.89661 A45 1.88333 0.00012 0.00012 0.00051 0.00063 1.88396 A46 1.90079 -0.00010 0.00010 -0.00089 -0.00079 1.90000 A47 1.92993 -0.00005 0.00009 -0.00006 0.00003 1.92996 A48 1.90080 -0.00011 0.00010 -0.00089 -0.00079 1.90000 A49 1.92993 -0.00005 0.00009 -0.00006 0.00003 1.92996 A50 1.91831 0.00019 -0.00048 0.00135 0.00086 1.91917 D1 1.00930 -0.00010 -0.00009 -0.00095 -0.00104 1.00826 D2 -2.13220 -0.00007 -0.00007 -0.00089 -0.00097 -2.13316 D3 -0.99574 -0.00003 0.00007 -0.00079 -0.00072 -0.99646 D4 2.14595 0.00001 0.00009 -0.00073 -0.00065 2.14530 D5 -3.12524 -0.00002 0.00000 -0.00030 -0.00030 -3.12554 D6 0.01646 0.00002 0.00002 -0.00025 -0.00023 0.01623 D7 -0.95597 0.00009 0.00009 0.00086 0.00095 -0.95502 D8 1.16717 0.00007 0.00013 0.00063 0.00076 1.16793 D9 -3.07873 0.00004 0.00011 0.00037 0.00048 -3.07826 D10 1.08163 0.00002 0.00000 0.00023 0.00023 1.08186 D11 -3.07841 0.00000 0.00004 0.00000 0.00004 -3.07838 D12 -1.04113 -0.00004 0.00002 -0.00027 -0.00025 -1.04138 D13 -3.12023 0.00002 -0.00004 0.00007 0.00004 -3.12019 D14 -0.99709 0.00000 0.00000 -0.00016 -0.00016 -0.99724 D15 1.04020 -0.00004 -0.00002 -0.00042 -0.00044 1.03975 D16 0.94530 0.00001 -0.00005 0.00045 0.00039 0.94569 D17 -1.09889 0.00005 -0.00003 0.00179 0.00176 -1.09712 D18 3.09006 0.00005 -0.00023 0.00174 0.00151 3.09157 D19 -1.08360 0.00001 -0.00002 0.00009 0.00006 -1.08353 D20 -3.12778 0.00005 0.00000 0.00143 0.00143 -3.12635 D21 1.06117 0.00005 -0.00020 0.00138 0.00118 1.06235 D22 3.10369 -0.00001 0.00003 0.00019 0.00023 3.10391 D23 1.05950 0.00004 0.00006 0.00154 0.00160 1.06110 D24 -1.03474 0.00003 -0.00014 0.00149 0.00134 -1.03339 D25 -3.14148 0.00004 0.00002 0.00005 0.00007 -3.14141 D26 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 3.14147 -0.00004 -0.00002 -0.00003 -0.00005 3.14142 D29 -2.10920 -0.00004 0.00008 -0.00060 -0.00052 -2.10971 D30 2.10492 -0.00005 -0.00008 -0.00033 -0.00041 2.10451 D31 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D32 2.06913 0.00000 0.00016 -0.00031 -0.00015 2.06898 D33 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00002 D34 -2.10482 0.00005 0.00008 0.00026 0.00034 -2.10447 D35 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D36 -2.06900 -0.00001 -0.00016 0.00023 0.00007 -2.06893 D37 2.10930 0.00004 -0.00008 0.00053 0.00046 2.10975 D38 0.95591 -0.00009 -0.00009 -0.00083 -0.00091 0.95500 D39 -1.08168 -0.00002 0.00000 -0.00020 -0.00020 -1.08188 D40 3.12019 -0.00002 0.00004 -0.00005 -0.00001 3.12018 D41 3.07866 -0.00004 -0.00011 -0.00032 -0.00043 3.07823 D42 1.04107 0.00004 -0.00002 0.00031 0.00029 1.04136 D43 -1.04025 0.00004 0.00002 0.00046 0.00048 -1.03977 D44 -1.16725 -0.00007 -0.00013 -0.00058 -0.00071 -1.16796 D45 3.07834 0.00000 -0.00004 0.00005 0.00001 3.07835 D46 0.99703 0.00000 0.00000 0.00020 0.00019 0.99722 D47 -1.00925 0.00010 0.00009 0.00090 0.00099 -1.00826 D48 0.99578 0.00003 -0.00008 0.00075 0.00068 0.99646 D49 3.12527 0.00002 0.00000 0.00027 0.00026 3.12553 D50 2.13221 0.00007 0.00007 0.00088 0.00095 2.13316 D51 -2.14594 -0.00001 -0.00009 0.00073 0.00064 -2.14530 D52 -0.01646 -0.00002 -0.00002 0.00024 0.00022 -0.01623 D53 1.08360 -0.00001 0.00002 -0.00009 -0.00007 1.08353 D54 3.12778 -0.00005 0.00000 -0.00144 -0.00144 3.12634 D55 -1.06116 -0.00005 0.00020 -0.00139 -0.00119 -1.06235 D56 -0.94531 -0.00001 0.00005 -0.00044 -0.00039 -0.94570 D57 1.09887 -0.00005 0.00003 -0.00178 -0.00176 1.09711 D58 -3.09007 -0.00005 0.00023 -0.00174 -0.00151 -3.09158 D59 -3.10370 0.00001 -0.00003 -0.00019 -0.00023 -3.10392 D60 -1.05951 -0.00004 -0.00006 -0.00153 -0.00159 -1.06111 D61 1.03473 -0.00003 0.00014 -0.00149 -0.00135 1.03338 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D63 2.14113 -0.00023 -0.00008 -0.00243 -0.00251 2.13862 D64 -2.11677 -0.00011 0.00020 -0.00147 -0.00128 -2.11804 D65 -2.14112 0.00023 0.00008 0.00244 0.00252 -2.13861 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D67 2.02529 0.00012 0.00028 0.00096 0.00124 2.02653 D68 2.11677 0.00011 -0.00019 0.00148 0.00129 2.11806 D69 -2.02529 -0.00012 -0.00028 -0.00095 -0.00123 -2.02652 D70 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D71 -1.85546 0.00004 0.00012 -0.00167 -0.00155 -1.85701 D72 0.23494 -0.00004 0.00014 -0.00304 -0.00289 0.23204 D73 2.31482 0.00002 0.00015 -0.00200 -0.00185 2.31297 D74 1.85546 -0.00004 -0.00013 0.00167 0.00154 1.85700 D75 -0.23494 0.00004 -0.00014 0.00303 0.00289 -0.23205 D76 -2.31482 -0.00002 -0.00015 0.00199 0.00184 -2.31298 D77 -0.39229 0.00004 -0.00028 0.00510 0.00482 -0.38746 D78 -2.45310 0.00015 -0.00052 0.00637 0.00585 -2.44725 D79 1.72050 0.00002 -0.00004 0.00532 0.00527 1.72577 D80 0.39229 -0.00004 0.00028 -0.00510 -0.00482 0.38747 D81 2.45310 -0.00015 0.00052 -0.00637 -0.00585 2.44725 D82 -1.72049 -0.00002 0.00004 -0.00532 -0.00527 -1.72576 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.005271 0.001800 NO RMS Displacement 0.001199 0.001200 YES Predicted change in Energy=-4.875947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970012 0.474627 0.016313 2 6 0 -1.075778 1.099727 1.387780 3 6 0 0.336710 0.991179 -0.655137 4 6 0 0.336756 2.546917 -0.655084 5 6 0 -1.075730 2.438296 1.387835 6 1 0 1.200267 0.599799 -0.110811 7 1 0 0.402520 0.601352 -1.677947 8 1 0 0.402565 2.936810 -1.677871 9 1 0 1.200348 2.938209 -0.110753 10 1 0 -1.144885 0.492684 2.285446 11 1 0 -1.144793 3.045269 2.285552 12 6 0 -0.969926 3.063501 0.016420 13 6 0 -2.136485 2.546049 -0.861858 14 6 0 -2.136532 0.992229 -0.861926 15 8 0 -3.426697 2.912483 -0.379666 16 8 0 -3.426771 0.625833 -0.379773 17 6 0 -4.042428 1.769152 0.179196 18 1 0 -0.988793 4.156071 0.050730 19 1 0 -0.988953 -0.617944 0.050536 20 1 0 -2.036904 0.582420 -1.874516 21 1 0 -2.036836 2.955940 -1.874413 22 1 0 -5.104827 1.769199 -0.094078 23 1 0 -3.936304 1.769097 1.274281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510913 0.000000 3 C 1.557303 2.486044 0.000000 4 C 2.540237 2.874527 1.555739 0.000000 5 C 2.397550 1.338569 2.874521 2.486048 0.000000 6 H 2.177600 2.770575 1.093251 2.198443 3.287275 7 H 2.184130 3.439830 1.096557 2.199045 3.867637 8 H 3.288855 3.867633 2.199046 1.096558 3.439829 9 H 3.285703 3.287304 2.198443 1.093251 2.770598 10 H 2.275934 1.085855 3.330263 3.880960 2.143804 11 H 3.433394 2.143803 3.880952 3.330268 1.085855 12 C 2.588874 2.397549 2.540238 1.557303 1.510913 13 C 2.534291 2.877119 2.928660 2.481869 2.489565 14 C 1.549188 2.489565 2.481872 2.928650 2.877123 15 O 3.483567 3.454963 4.234445 3.791183 2.979254 16 O 2.493073 2.979260 3.791186 4.234442 3.454976 17 C 3.337973 3.272585 4.525285 4.525284 3.272592 18 H 3.681653 3.337141 3.503106 2.201052 2.178568 19 H 1.093271 2.178567 2.201052 3.503106 3.337140 20 H 2.173732 3.440050 2.699633 3.313688 3.874413 21 H 3.296949 3.874411 3.313706 2.699630 3.440050 22 H 4.334143 4.344805 5.525435 5.525432 4.344810 23 H 3.472322 2.939991 4.752521 4.752525 2.940000 6 7 8 9 10 6 H 0.000000 7 H 1.758499 0.000000 8 H 2.924657 2.335458 0.000000 9 H 2.338410 2.924642 1.758498 0.000000 10 H 3.354588 4.256144 4.906754 4.149998 0.000000 11 H 4.149962 4.906754 4.256149 3.354613 2.552585 12 C 3.285689 3.288870 2.184125 2.177604 3.433394 13 C 3.935209 3.300665 2.695430 3.442731 3.886528 14 C 3.442731 2.695452 3.300632 3.935209 3.337493 15 O 5.179728 4.657227 4.043411 4.634924 4.262031 16 O 4.634922 4.043430 4.657197 5.179738 3.511143 17 C 5.379344 4.956844 4.956822 5.379355 3.802816 18 H 4.179132 4.190478 2.531903 2.510299 4.294034 19 H 2.510302 2.531903 4.190463 4.179148 2.500527 20 H 3.686493 2.447405 3.396003 4.374975 4.255472 21 H 4.374989 3.396048 2.447381 3.686485 4.916059 22 H 6.412642 5.848366 5.848340 6.412651 4.792991 23 H 5.447026 5.376307 5.376294 5.447048 3.231672 11 12 13 14 15 11 H 0.000000 12 C 2.275934 0.000000 13 C 3.337494 1.549190 0.000000 14 C 3.886533 2.534291 1.553820 0.000000 15 O 3.511140 2.493073 1.425283 2.363150 0.000000 16 O 4.262048 3.483574 2.363149 1.425284 2.286650 17 C 3.802828 3.337980 2.306509 2.306509 1.413739 18 H 2.500530 1.093271 2.177656 3.487140 2.770402 19 H 4.294032 3.681653 3.487139 2.177655 4.311796 20 H 4.916062 3.296946 2.211613 1.096908 3.097628 21 H 4.255471 2.173733 1.096909 2.211613 2.041537 22 H 4.793002 4.334148 3.162916 3.162918 2.050556 23 H 3.231689 3.472333 2.899326 2.899325 2.074263 16 17 18 19 20 16 O 0.000000 17 C 1.413739 0.000000 18 H 4.311804 3.877960 0.000000 19 H 2.770398 3.877949 4.774015 0.000000 20 H 2.041536 3.106154 4.192385 2.498980 0.000000 21 H 3.097623 3.106152 2.498976 4.192390 2.373521 22 H 2.050556 1.096982 4.760238 4.760230 3.740395 23 H 2.074264 1.100215 3.985290 3.985273 3.864045 21 22 23 21 H 0.000000 22 H 3.740390 0.000000 23 H 3.864045 1.799403 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 0.730671 -1.294437 0.107956 2 6 0 0.632168 -0.669281 1.479939 3 6 0 2.033794 -0.777873 -0.570443 4 6 0 2.033791 0.777865 -0.570458 5 6 0 0.632174 0.669288 1.479936 6 1 0 2.900241 -1.169202 -0.030693 7 1 0 2.094186 -1.167742 -1.593572 8 1 0 2.094158 1.167716 -1.593596 9 1 0 2.900248 1.169208 -0.030736 10 1 0 0.567846 -1.276287 2.377985 11 1 0 0.567859 1.276298 2.377981 12 6 0 0.730677 1.294438 0.107951 13 6 0 -0.440512 0.776911 -0.764099 14 6 0 -0.440511 -0.776909 -0.764100 15 8 0 -1.728158 1.143325 -0.275080 16 8 0 -1.728160 -1.143325 -0.275088 17 6 0 -2.340877 -0.000001 0.287092 18 1 0 0.711958 2.387008 0.142314 19 1 0 0.711947 -2.387007 0.142326 20 1 0 -0.346247 -1.186759 -1.777187 21 1 0 -0.346253 1.186762 -1.777186 22 1 0 -3.404712 0.000001 0.019462 23 1 0 -2.228941 -0.000005 1.381598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404697 1.1625855 1.0598834 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9860267522 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= 225 RedAO= T EigKep= 8.42D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000423 0.000002 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602490916 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077315 -0.000024833 0.000012262 2 6 -0.000020721 0.000078064 -0.000000649 3 6 -0.000059335 0.000031243 0.000036505 4 6 -0.000059457 -0.000031113 0.000036461 5 6 -0.000020712 -0.000078211 -0.000000726 6 1 -0.000006960 -0.000022288 -0.000016171 7 1 0.000009743 -0.000025486 0.000016272 8 1 0.000010043 0.000025214 0.000016384 9 1 -0.000006954 0.000022430 -0.000015881 10 1 -0.000011948 -0.000039018 -0.000013976 11 1 -0.000012095 0.000039134 -0.000013943 12 6 0.000076892 0.000024747 0.000011448 13 6 0.000015155 -0.000030883 -0.000157134 14 6 0.000014015 0.000031101 -0.000157421 15 8 0.000129818 0.000112790 0.000134928 16 8 0.000129967 -0.000112553 0.000134992 17 6 -0.000395264 -0.000000138 0.000181388 18 1 -0.000004312 -0.000019562 -0.000017771 19 1 -0.000004312 0.000019529 -0.000017982 20 1 -0.000002300 0.000038197 0.000017951 21 1 -0.000002343 -0.000038232 0.000018023 22 1 0.000069745 -0.000000076 -0.000082943 23 1 0.000074019 -0.000000054 -0.000122016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395264 RMS 0.000077939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125029 RMS 0.000030147 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.02D-06 DEPred=-4.88D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0542D-02 Trust test= 1.23D+00 RLast= 1.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00769 0.01163 0.01620 Eigenvalues --- 0.01837 0.01962 0.02954 0.03160 0.03711 Eigenvalues --- 0.04262 0.04476 0.04608 0.04849 0.04894 Eigenvalues --- 0.04943 0.05014 0.05462 0.06527 0.06696 Eigenvalues --- 0.07443 0.07565 0.07740 0.07884 0.08381 Eigenvalues --- 0.08462 0.08778 0.09181 0.10135 0.10307 Eigenvalues --- 0.11742 0.12146 0.12533 0.15236 0.16000 Eigenvalues --- 0.16848 0.18524 0.21793 0.23976 0.24229 Eigenvalues --- 0.25534 0.25877 0.27244 0.28064 0.28764 Eigenvalues --- 0.29964 0.32768 0.32905 0.33019 0.33096 Eigenvalues --- 0.33190 0.33194 0.33354 0.33379 0.33874 Eigenvalues --- 0.34585 0.35553 0.35912 0.36213 0.36980 Eigenvalues --- 0.39077 0.39363 0.52088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.74498824D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35754 -0.31937 -0.05943 0.02126 Iteration 1 RMS(Cart)= 0.00109103 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85521 -0.00001 -0.00026 0.00005 -0.00021 2.85500 R2 2.94288 -0.00006 -0.00002 -0.00032 -0.00034 2.94253 R3 2.92754 0.00000 0.00021 -0.00002 0.00019 2.92773 R4 2.06598 -0.00002 0.00019 -0.00012 0.00007 2.06605 R5 2.52953 -0.00003 0.00003 0.00003 0.00006 2.52959 R6 2.05197 0.00001 -0.00014 0.00009 -0.00004 2.05192 R7 2.93992 0.00001 -0.00023 0.00007 -0.00016 2.93976 R8 2.06594 -0.00001 0.00020 -0.00012 0.00008 2.06602 R9 2.07219 0.00000 0.00009 -0.00006 0.00003 2.07222 R10 2.07219 0.00000 0.00009 -0.00006 0.00003 2.07222 R11 2.06594 -0.00001 0.00020 -0.00012 0.00008 2.06602 R12 2.94288 -0.00006 -0.00003 -0.00032 -0.00034 2.94253 R13 2.05197 0.00001 -0.00014 0.00009 -0.00004 2.05192 R14 2.85521 -0.00001 -0.00026 0.00005 -0.00021 2.85500 R15 2.92754 0.00000 0.00021 -0.00002 0.00019 2.92773 R16 2.06598 -0.00002 0.00019 -0.00012 0.00007 2.06605 R17 2.93629 -0.00005 0.00070 -0.00045 0.00026 2.93655 R18 2.69339 0.00004 -0.00027 0.00001 -0.00027 2.69313 R19 2.07286 -0.00003 0.00018 -0.00015 0.00004 2.07289 R20 2.69340 0.00004 -0.00028 0.00001 -0.00027 2.69313 R21 2.07286 -0.00003 0.00018 -0.00015 0.00004 2.07289 R22 2.67158 0.00013 0.00031 0.00009 0.00040 2.67198 R23 2.67158 0.00012 0.00031 0.00009 0.00040 2.67198 R24 2.07300 -0.00005 0.00011 -0.00011 -0.00001 2.07299 R25 2.07910 -0.00011 0.00015 -0.00036 -0.00021 2.07889 A1 1.88902 0.00001 0.00020 0.00014 0.00034 1.88936 A2 1.90037 -0.00003 -0.00025 -0.00030 -0.00055 1.89982 A3 1.96474 0.00001 0.00004 0.00016 0.00020 1.96494 A4 1.85103 0.00002 0.00009 0.00013 0.00022 1.85124 A5 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93852 A6 1.91622 0.00000 -0.00006 -0.00013 -0.00019 1.91604 A7 1.99737 0.00000 0.00005 -0.00003 0.00002 1.99739 A8 2.12182 -0.00004 -0.00007 -0.00010 -0.00016 2.12166 A9 2.16399 0.00004 0.00001 0.00013 0.00014 2.16414 A10 1.90891 0.00000 0.00006 0.00001 0.00007 1.90898 A11 1.90644 -0.00001 0.00001 -0.00010 -0.00009 1.90635 A12 1.91198 -0.00001 0.00015 -0.00025 -0.00010 1.91188 A13 1.93687 0.00002 -0.00013 0.00028 0.00014 1.93702 A14 1.93428 0.00001 0.00004 0.00019 0.00024 1.93452 A15 1.86475 -0.00001 -0.00013 -0.00014 -0.00027 1.86448 A16 1.93428 0.00001 0.00005 0.00019 0.00024 1.93451 A17 1.93687 0.00002 -0.00014 0.00028 0.00014 1.93702 A18 1.90891 0.00000 0.00006 0.00001 0.00007 1.90897 A19 1.86475 -0.00001 -0.00013 -0.00014 -0.00027 1.86448 A20 1.91198 -0.00001 0.00016 -0.00025 -0.00009 1.91188 A21 1.90645 -0.00001 0.00000 -0.00010 -0.00010 1.90635 A22 2.16399 0.00004 0.00001 0.00013 0.00014 2.16414 A23 1.99737 0.00000 0.00005 -0.00003 0.00002 1.99739 A24 2.12182 -0.00004 -0.00007 -0.00010 -0.00016 2.12166 A25 1.88902 0.00001 0.00019 0.00014 0.00034 1.88936 A26 1.85102 0.00002 0.00009 0.00014 0.00023 1.85125 A27 1.93855 0.00000 -0.00001 -0.00002 -0.00003 1.93852 A28 1.90037 -0.00003 -0.00025 -0.00030 -0.00055 1.89982 A29 1.96474 0.00001 0.00004 0.00016 0.00020 1.96494 A30 1.91622 0.00000 -0.00006 -0.00012 -0.00019 1.91604 A31 1.91141 0.00000 -0.00014 0.00007 -0.00007 1.91134 A32 1.98666 -0.00006 -0.00061 -0.00046 -0.00107 1.98559 A33 1.90721 0.00003 0.00044 0.00003 0.00047 1.90768 A34 1.83080 0.00003 0.00001 0.00014 0.00015 1.83095 A35 1.95373 -0.00002 0.00031 -0.00035 -0.00004 1.95369 A36 1.87388 0.00002 -0.00003 0.00058 0.00054 1.87442 A37 1.91141 0.00000 -0.00014 0.00006 -0.00007 1.91134 A38 1.98666 -0.00006 -0.00061 -0.00046 -0.00107 1.98559 A39 1.90722 0.00003 0.00044 0.00003 0.00047 1.90768 A40 1.83080 0.00003 0.00001 0.00014 0.00015 1.83095 A41 1.95373 -0.00002 0.00031 -0.00035 -0.00004 1.95369 A42 1.87387 0.00002 -0.00003 0.00057 0.00054 1.87442 A43 1.89661 0.00001 0.00042 0.00059 0.00100 1.89761 A44 1.89661 0.00001 0.00042 0.00059 0.00100 1.89761 A45 1.88396 -0.00005 0.00008 0.00008 0.00016 1.88412 A46 1.90000 0.00002 -0.00039 0.00042 0.00003 1.90003 A47 1.92996 -0.00003 -0.00009 -0.00057 -0.00066 1.92931 A48 1.90000 0.00002 -0.00039 0.00041 0.00003 1.90003 A49 1.92996 -0.00004 -0.00009 -0.00057 -0.00066 1.92931 A50 1.91917 0.00009 0.00084 0.00025 0.00109 1.92026 D1 1.00826 -0.00001 -0.00027 -0.00009 -0.00035 1.00791 D2 -2.13316 -0.00001 -0.00027 -0.00065 -0.00092 -2.13408 D3 -0.99646 -0.00002 -0.00034 -0.00016 -0.00050 -0.99696 D4 2.14530 -0.00002 -0.00034 -0.00073 -0.00107 2.14423 D5 -3.12554 0.00000 -0.00011 0.00010 -0.00001 -3.12554 D6 0.01623 0.00000 -0.00011 -0.00047 -0.00058 0.01565 D7 -0.95502 0.00001 0.00024 0.00006 0.00031 -0.95471 D8 1.16793 0.00002 0.00012 0.00035 0.00047 1.16840 D9 -3.07826 0.00000 0.00005 -0.00002 0.00003 -3.07822 D10 1.08186 -0.00001 0.00009 -0.00014 -0.00006 1.08180 D11 -3.07838 0.00000 -0.00004 0.00014 0.00010 -3.07827 D12 -1.04138 -0.00002 -0.00010 -0.00023 -0.00033 -1.04171 D13 -3.12019 -0.00001 0.00006 -0.00023 -0.00017 -3.12036 D14 -0.99724 0.00001 -0.00006 0.00006 0.00000 -0.99725 D15 1.03975 -0.00002 -0.00013 -0.00031 -0.00044 1.03931 D16 0.94569 0.00002 0.00020 0.00021 0.00041 0.94610 D17 -1.09712 0.00002 0.00066 0.00027 0.00093 -1.09619 D18 3.09157 0.00001 0.00079 -0.00017 0.00062 3.09219 D19 -1.08353 0.00001 0.00005 0.00012 0.00017 -1.08337 D20 -3.12635 0.00001 0.00051 0.00018 0.00069 -3.12565 D21 1.06235 0.00000 0.00064 -0.00027 0.00037 1.06272 D22 3.10391 0.00000 0.00004 0.00013 0.00017 3.10409 D23 1.06110 0.00001 0.00050 0.00020 0.00070 1.06180 D24 -1.03339 0.00000 0.00063 -0.00025 0.00038 -1.03301 D25 -3.14141 0.00000 0.00000 -0.00058 -0.00058 3.14119 D26 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14142 0.00000 0.00001 0.00057 0.00058 -3.14119 D29 -2.10971 0.00000 -0.00027 0.00018 -0.00010 -2.10981 D30 2.10451 0.00000 -0.00005 0.00005 -0.00001 2.10451 D31 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D32 2.06898 0.00000 -0.00024 0.00012 -0.00012 2.06886 D33 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D34 -2.10447 0.00000 0.00003 -0.00007 -0.00004 -2.10452 D35 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D36 -2.06893 0.00000 0.00021 -0.00014 0.00006 -2.06887 D37 2.10975 0.00000 0.00025 -0.00020 0.00005 2.10980 D38 0.95500 -0.00001 -0.00023 -0.00005 -0.00028 0.95472 D39 -1.08188 0.00001 -0.00008 0.00016 0.00009 -1.08179 D40 3.12018 0.00001 -0.00005 0.00024 0.00019 3.12037 D41 3.07823 0.00000 -0.00003 0.00003 0.00000 3.07823 D42 1.04136 0.00002 0.00012 0.00024 0.00036 1.04172 D43 -1.03977 0.00002 0.00014 0.00032 0.00046 -1.03931 D44 -1.16796 -0.00002 -0.00010 -0.00033 -0.00044 -1.16839 D45 3.07835 0.00000 0.00005 -0.00012 -0.00007 3.07828 D46 0.99722 -0.00001 0.00008 -0.00005 0.00003 0.99725 D47 -1.00826 0.00001 0.00025 0.00010 0.00035 -1.00791 D48 0.99646 0.00002 0.00033 0.00018 0.00051 0.99697 D49 3.12553 0.00000 0.00010 -0.00009 0.00001 3.12554 D50 2.13316 0.00001 0.00026 0.00065 0.00092 2.13408 D51 -2.14530 0.00002 0.00034 0.00073 0.00107 -2.14423 D52 -0.01623 0.00000 0.00011 0.00047 0.00058 -0.01565 D53 1.08353 -0.00001 -0.00005 -0.00011 -0.00016 1.08336 D54 3.12634 -0.00001 -0.00051 -0.00018 -0.00069 3.12565 D55 -1.06235 0.00000 -0.00064 0.00027 -0.00037 -1.06273 D56 -0.94570 -0.00002 -0.00020 -0.00020 -0.00040 -0.94610 D57 1.09711 -0.00002 -0.00066 -0.00027 -0.00093 1.09618 D58 -3.09158 -0.00001 -0.00079 0.00018 -0.00061 -3.09219 D59 -3.10392 0.00000 -0.00004 -0.00012 -0.00017 -3.10409 D60 -1.06111 -0.00001 -0.00050 -0.00020 -0.00069 -1.06180 D61 1.03338 0.00000 -0.00063 0.00026 -0.00038 1.03301 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13862 -0.00005 -0.00079 -0.00044 -0.00123 2.13739 D64 -2.11804 -0.00002 -0.00067 0.00015 -0.00052 -2.11856 D65 -2.13861 0.00005 0.00079 0.00043 0.00122 -2.13738 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02653 0.00003 0.00012 0.00058 0.00071 2.02724 D68 2.11806 0.00002 0.00067 -0.00016 0.00051 2.11857 D69 -2.02652 -0.00003 -0.00012 -0.00059 -0.00071 -2.02723 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85701 -0.00002 -0.00073 -0.00191 -0.00264 -1.85965 D72 0.23204 -0.00003 -0.00123 -0.00199 -0.00323 0.22882 D73 2.31297 -0.00003 -0.00088 -0.00206 -0.00293 2.31003 D74 1.85700 0.00002 0.00073 0.00191 0.00264 1.85965 D75 -0.23205 0.00003 0.00123 0.00200 0.00323 -0.22883 D76 -2.31298 0.00003 0.00087 0.00206 0.00294 -2.31004 D77 -0.38746 0.00007 0.00210 0.00344 0.00554 -0.38192 D78 -2.44725 0.00007 0.00272 0.00267 0.00540 -2.44185 D79 1.72577 -0.00003 0.00199 0.00245 0.00444 1.73021 D80 0.38747 -0.00007 -0.00210 -0.00344 -0.00554 0.38193 D81 2.44725 -0.00007 -0.00272 -0.00268 -0.00540 2.44185 D82 -1.72576 0.00003 -0.00199 -0.00245 -0.00444 -1.73021 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.007297 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-1.321077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969349 0.474631 0.016253 2 6 0 -1.075472 1.099712 1.387580 3 6 0 0.337027 0.991221 -0.655419 4 6 0 0.337079 2.546877 -0.655355 5 6 0 -1.075430 2.438315 1.387632 6 1 0 1.200713 0.599672 -0.111340 7 1 0 0.402650 0.601153 -1.678167 8 1 0 0.402733 2.937025 -1.678070 9 1 0 1.200787 2.938323 -0.111238 10 1 0 -1.145331 0.492555 2.285082 11 1 0 -1.145249 3.045406 2.285183 12 6 0 -0.969266 3.063497 0.016355 13 6 0 -2.136367 2.546113 -0.861420 14 6 0 -2.136416 0.992158 -0.861482 15 8 0 -3.425567 2.912718 -0.377070 16 8 0 -3.425642 0.625595 -0.377168 17 6 0 -4.043447 1.769153 0.179471 18 1 0 -0.988117 4.156108 0.050461 19 1 0 -0.988269 -0.617982 0.050273 20 1 0 -2.037815 0.582378 -1.874205 21 1 0 -2.037743 2.955969 -1.874109 22 1 0 -5.104830 1.769198 -0.097708 23 1 0 -3.940165 1.769102 1.274715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510803 0.000000 3 C 1.557122 2.486115 0.000000 4 C 2.540082 2.874572 1.555656 0.000000 5 C 2.397496 1.338602 2.874574 2.486114 0.000000 6 H 2.177403 2.770887 1.093291 2.198504 3.287605 7 H 2.183907 3.439798 1.096573 2.199156 3.867688 8 H 3.288880 3.867689 2.199156 1.096573 3.439798 9 H 3.285655 3.287598 2.198504 1.093291 2.770882 10 H 2.275714 1.085832 3.330555 3.881229 2.143894 11 H 3.433346 2.143894 3.881231 3.330554 1.085832 12 C 2.588867 2.397496 2.540081 1.557121 1.510803 13 C 2.534419 2.876729 2.928789 2.482015 2.489065 14 C 1.549290 2.489066 2.482012 2.928791 2.876730 15 O 3.483099 3.453104 4.233999 3.790618 2.976975 16 O 2.492176 2.976981 3.790618 4.234002 3.453110 17 C 3.339536 3.273614 4.526673 4.526675 3.273615 18 H 3.681684 3.337225 3.502968 2.200897 2.178638 19 H 1.093306 2.178639 2.200896 3.502968 3.337226 20 H 2.174180 3.439909 2.700456 3.314358 3.874309 21 H 3.297268 3.874309 3.314359 2.700463 3.439909 22 H 4.334869 4.346264 5.525405 5.525407 4.346265 23 H 3.476367 2.944025 4.756563 4.756566 2.944028 6 7 8 9 10 6 H 0.000000 7 H 1.758367 0.000000 8 H 2.924831 2.335873 0.000000 9 H 2.338651 2.924834 1.758367 0.000000 10 H 3.355329 4.256217 4.906986 4.150711 0.000000 11 H 4.150719 4.906986 4.256215 3.355322 2.552850 12 C 3.285658 3.288876 2.183908 2.177402 3.433346 13 C 3.935398 3.300994 2.695693 3.442848 3.885837 14 C 3.442846 2.695685 3.301001 3.935397 3.336573 15 O 5.179118 4.657407 4.043399 4.634057 4.259545 16 O 4.634058 4.043391 4.657415 5.179119 3.507861 17 C 5.380842 4.958106 4.958115 5.380842 3.802943 18 H 4.179162 4.190477 2.531491 2.510070 4.294167 19 H 2.510068 2.531492 4.190481 4.179158 2.500466 20 H 3.687283 2.448398 3.396927 4.375737 4.254910 21 H 4.375739 3.396922 2.448411 3.687290 4.915657 22 H 6.413100 5.847608 5.847617 6.413100 4.794282 23 H 5.451361 5.379932 5.379940 5.451361 3.234426 11 12 13 14 15 11 H 0.000000 12 C 2.275714 0.000000 13 C 3.336572 1.549291 0.000000 14 C 3.885838 2.534420 1.553955 0.000000 15 O 3.507855 2.492175 1.425142 2.363285 0.000000 16 O 4.259552 3.483104 2.363285 1.425142 2.287123 17 C 3.802945 3.339539 2.307395 2.307394 1.413950 18 H 2.500466 1.093306 2.177634 3.487236 2.769471 19 H 4.294167 3.681684 3.487235 2.177634 4.311483 20 H 4.915657 3.297267 2.211720 1.096927 3.098025 21 H 4.254909 2.174181 1.096927 2.211720 2.041826 22 H 4.794283 4.334872 3.162060 3.162060 2.050757 23 H 3.234432 3.476373 2.901811 2.901808 2.073901 16 17 18 19 20 16 O 0.000000 17 C 1.413950 0.000000 18 H 4.311487 3.879335 0.000000 19 H 2.769472 3.879331 4.774090 0.000000 20 H 2.041825 3.106216 4.192584 2.499204 0.000000 21 H 3.098022 3.106215 2.499204 4.192585 2.373592 22 H 2.050756 1.096979 4.760948 4.760945 3.737789 23 H 2.073900 1.100104 3.988883 3.988874 3.865611 21 22 23 21 H 0.000000 22 H 3.737787 0.000000 23 H 3.865612 1.799997 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 0.730952 -1.294433 0.107970 2 6 0 0.631111 -0.669294 1.479742 3 6 0 2.034213 -0.777833 -0.569720 4 6 0 2.034217 0.777823 -0.569725 5 6 0 0.631113 0.669309 1.479735 6 1 0 2.900401 -1.169331 -0.029597 7 1 0 2.095149 -1.167945 -1.592742 8 1 0 2.095160 1.167928 -1.592748 9 1 0 2.900404 1.169320 -0.029599 10 1 0 0.565396 -1.276413 2.377582 11 1 0 0.565399 1.276437 2.377570 12 6 0 0.730956 1.294434 0.107957 13 6 0 -0.440150 0.776975 -0.764424 14 6 0 -0.440151 -0.776980 -0.764417 15 8 0 -1.727122 1.143562 -0.274173 16 8 0 -1.727126 -1.143562 -0.274169 17 6 0 -2.342403 0.000002 0.285252 18 1 0 0.712228 2.387045 0.142101 19 1 0 0.712222 -2.387045 0.142125 20 1 0 -0.346191 -1.186803 -1.777564 21 1 0 -0.346192 1.186789 -1.777574 22 1 0 -3.405048 0.000002 0.012952 23 1 0 -2.234090 0.000003 1.380010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0408022 1.1627150 1.0598065 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9926746774 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000214 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602492633 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013960 -0.000035655 -0.000090269 2 6 -0.000014776 0.000110178 0.000034688 3 6 0.000019377 -0.000022019 0.000025656 4 6 0.000019311 0.000021965 0.000025428 5 6 -0.000014641 -0.000110295 0.000034883 6 1 -0.000014248 0.000007389 -0.000019511 7 1 0.000003537 0.000002745 0.000009575 8 1 0.000003452 -0.000002717 0.000009618 9 1 -0.000014195 -0.000007394 -0.000019538 10 1 -0.000004112 -0.000028972 0.000010667 11 1 -0.000004128 0.000028953 0.000010632 12 6 0.000013676 0.000035673 -0.000090427 13 6 0.000034478 -0.000147399 -0.000033562 14 6 0.000034372 0.000147391 -0.000033735 15 8 -0.000052424 0.000083691 0.000068903 16 8 -0.000052104 -0.000083712 0.000068908 17 6 0.000008884 0.000000016 -0.000001949 18 1 -0.000002841 -0.000042070 0.000002680 19 1 -0.000002864 0.000042064 0.000002702 20 1 0.000003196 0.000026258 0.000023674 21 1 0.000003191 -0.000026243 0.000023696 22 1 0.000041384 0.000000099 -0.000009381 23 1 -0.000022485 0.000000054 -0.000053338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147399 RMS 0.000045244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103431 RMS 0.000019590 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.72D-06 DEPred=-1.32D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 8.4853D-01 4.6345D-02 Trust test= 1.30D+00 RLast= 1.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00536 0.00626 0.01163 0.01620 Eigenvalues --- 0.01838 0.01963 0.03045 0.03159 0.03710 Eigenvalues --- 0.04261 0.04474 0.04632 0.04840 0.04896 Eigenvalues --- 0.04943 0.05011 0.05486 0.06527 0.06858 Eigenvalues --- 0.07475 0.07566 0.07741 0.07925 0.08386 Eigenvalues --- 0.08438 0.08791 0.09219 0.10140 0.10550 Eigenvalues --- 0.11742 0.12144 0.12692 0.15049 0.16000 Eigenvalues --- 0.16842 0.18527 0.21879 0.24161 0.24228 Eigenvalues --- 0.25534 0.25925 0.27401 0.28064 0.28620 Eigenvalues --- 0.30313 0.32869 0.32905 0.33019 0.33177 Eigenvalues --- 0.33193 0.33196 0.33377 0.33380 0.33906 Eigenvalues --- 0.34347 0.35764 0.35923 0.36213 0.36928 Eigenvalues --- 0.39088 0.39642 0.52450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.36126173D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36632 -0.41912 0.04193 0.01127 -0.00040 Iteration 1 RMS(Cart)= 0.00069718 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85500 0.00005 -0.00002 0.00013 0.00011 2.85512 R2 2.94253 -0.00001 -0.00013 0.00004 -0.00009 2.94244 R3 2.92773 -0.00001 0.00002 -0.00002 0.00001 2.92774 R4 2.06605 -0.00004 -0.00001 -0.00007 -0.00008 2.06597 R5 2.52959 -0.00007 0.00000 -0.00009 -0.00009 2.52951 R6 2.05192 0.00003 0.00000 0.00004 0.00004 2.05197 R7 2.93976 -0.00001 -0.00003 -0.00007 -0.00010 2.93966 R8 2.06602 -0.00002 0.00000 -0.00003 -0.00003 2.06599 R9 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R10 2.07222 -0.00001 0.00000 0.00000 0.00000 2.07222 R11 2.06602 -0.00002 0.00000 -0.00003 -0.00003 2.06599 R12 2.94253 -0.00001 -0.00013 0.00004 -0.00009 2.94244 R13 2.05192 0.00003 0.00000 0.00004 0.00004 2.05197 R14 2.85500 0.00005 -0.00002 0.00014 0.00011 2.85512 R15 2.92773 -0.00001 0.00002 -0.00002 0.00000 2.92774 R16 2.06605 -0.00004 -0.00001 -0.00007 -0.00008 2.06597 R17 2.93655 -0.00010 -0.00003 -0.00037 -0.00040 2.93615 R18 2.69313 0.00006 0.00000 0.00000 0.00001 2.69314 R19 2.07289 -0.00003 -0.00002 -0.00002 -0.00004 2.07285 R20 2.69313 0.00006 0.00000 0.00000 0.00001 2.69314 R21 2.07289 -0.00003 -0.00002 -0.00002 -0.00004 2.07285 R22 2.67198 0.00000 0.00015 -0.00004 0.00011 2.67209 R23 2.67198 0.00000 0.00015 -0.00004 0.00011 2.67209 R24 2.07299 -0.00004 -0.00004 -0.00004 -0.00008 2.07291 R25 2.07889 -0.00005 -0.00013 -0.00001 -0.00014 2.07875 A1 1.88936 0.00001 0.00009 0.00009 0.00018 1.88954 A2 1.89982 -0.00002 -0.00016 -0.00016 -0.00032 1.89950 A3 1.96494 0.00000 0.00006 -0.00010 -0.00004 1.96491 A4 1.85124 0.00002 0.00008 0.00017 0.00025 1.85150 A5 1.93852 -0.00001 -0.00001 0.00001 0.00000 1.93852 A6 1.91604 0.00000 -0.00006 0.00000 -0.00007 1.91597 A7 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A8 2.12166 -0.00001 -0.00010 -0.00001 -0.00010 2.12155 A9 2.16414 0.00002 0.00010 0.00007 0.00017 2.16431 A10 1.90898 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A11 1.90635 0.00001 -0.00003 0.00012 0.00009 1.90644 A12 1.91188 0.00000 -0.00005 0.00006 0.00001 1.91189 A13 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A14 1.93452 0.00000 0.00009 -0.00008 0.00000 1.93452 A15 1.86448 0.00000 -0.00010 0.00000 -0.00010 1.86438 A16 1.93451 0.00000 0.00009 -0.00008 0.00001 1.93452 A17 1.93702 0.00001 0.00008 -0.00005 0.00003 1.93705 A18 1.90897 -0.00001 0.00001 -0.00004 -0.00003 1.90894 A19 1.86448 0.00000 -0.00010 0.00000 -0.00010 1.86438 A20 1.91188 0.00000 -0.00005 0.00006 0.00001 1.91189 A21 1.90635 0.00001 -0.00004 0.00012 0.00009 1.90644 A22 2.16414 0.00002 0.00010 0.00007 0.00017 2.16431 A23 1.99739 -0.00001 -0.00001 -0.00006 -0.00007 1.99733 A24 2.12166 -0.00001 -0.00010 -0.00001 -0.00011 2.12155 A25 1.88936 0.00001 0.00009 0.00009 0.00018 1.88954 A26 1.85125 0.00002 0.00008 0.00017 0.00025 1.85150 A27 1.93852 -0.00001 -0.00001 0.00001 0.00000 1.93852 A28 1.89982 -0.00002 -0.00016 -0.00015 -0.00032 1.89950 A29 1.96494 0.00000 0.00006 -0.00010 -0.00004 1.96491 A30 1.91604 0.00000 -0.00006 0.00000 -0.00007 1.91597 A31 1.91134 0.00001 -0.00001 0.00002 0.00001 1.91135 A32 1.98559 -0.00002 -0.00032 -0.00009 -0.00041 1.98517 A33 1.90768 0.00000 0.00013 -0.00001 0.00012 1.90780 A34 1.83095 0.00002 0.00006 0.00019 0.00025 1.83120 A35 1.95369 -0.00001 -0.00003 -0.00010 -0.00013 1.95356 A36 1.87442 0.00000 0.00016 0.00000 0.00016 1.87457 A37 1.91134 0.00001 -0.00001 0.00002 0.00001 1.91135 A38 1.98559 -0.00002 -0.00032 -0.00009 -0.00041 1.98518 A39 1.90768 0.00000 0.00013 -0.00001 0.00012 1.90780 A40 1.83095 0.00002 0.00006 0.00019 0.00025 1.83120 A41 1.95369 -0.00001 -0.00003 -0.00010 -0.00013 1.95356 A42 1.87442 0.00000 0.00016 0.00000 0.00016 1.87457 A43 1.89761 -0.00004 0.00028 -0.00012 0.00016 1.89776 A44 1.89761 -0.00004 0.00028 -0.00012 0.00016 1.89776 A45 1.88412 0.00003 0.00004 0.00043 0.00046 1.88458 A46 1.90003 -0.00001 0.00003 -0.00023 -0.00020 1.89983 A47 1.92931 0.00000 -0.00024 0.00014 -0.00011 1.92920 A48 1.90003 -0.00001 0.00003 -0.00023 -0.00020 1.89983 A49 1.92931 0.00000 -0.00025 0.00014 -0.00011 1.92920 A50 1.92026 0.00000 0.00039 -0.00024 0.00015 1.92041 D1 1.00791 0.00001 -0.00008 0.00003 -0.00005 1.00786 D2 -2.13408 0.00001 -0.00028 0.00002 -0.00026 -2.13434 D3 -0.99696 -0.00001 -0.00014 -0.00014 -0.00028 -0.99724 D4 2.14423 -0.00001 -0.00034 -0.00015 -0.00048 2.14375 D5 -3.12554 0.00000 0.00002 0.00004 0.00005 -3.12549 D6 0.01565 0.00000 -0.00018 0.00003 -0.00015 0.01550 D7 -0.95471 -0.00001 0.00006 -0.00005 0.00002 -0.95470 D8 1.16840 0.00000 0.00015 -0.00005 0.00009 1.16849 D9 -3.07822 0.00000 -0.00002 0.00005 0.00003 -3.07820 D10 1.08180 -0.00002 -0.00004 -0.00009 -0.00013 1.08166 D11 -3.07827 -0.00001 0.00004 -0.00010 -0.00006 -3.07833 D12 -1.04171 -0.00001 -0.00013 0.00000 -0.00013 -1.04184 D13 -3.12036 -0.00001 -0.00007 0.00001 -0.00006 -3.12042 D14 -0.99725 0.00000 0.00001 0.00000 0.00001 -0.99723 D15 1.03931 0.00000 -0.00016 0.00010 -0.00005 1.03926 D16 0.94610 0.00002 0.00013 0.00017 0.00030 0.94640 D17 -1.09619 0.00000 0.00025 -0.00002 0.00023 -1.09596 D18 3.09219 0.00001 0.00017 0.00005 0.00022 3.09241 D19 -1.08337 0.00000 0.00006 0.00005 0.00011 -1.08326 D20 -3.12565 -0.00002 0.00018 -0.00014 0.00004 -3.12561 D21 1.06272 -0.00001 0.00010 -0.00007 0.00003 1.06275 D22 3.10409 0.00000 0.00005 -0.00006 0.00000 3.10409 D23 1.06180 -0.00002 0.00018 -0.00024 -0.00007 1.06173 D24 -1.03301 -0.00001 0.00009 -0.00017 -0.00008 -1.03309 D25 3.14119 0.00000 -0.00020 -0.00001 -0.00021 3.14097 D26 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14119 0.00000 0.00020 0.00001 0.00021 -3.14097 D29 -2.10981 0.00001 -0.00001 0.00001 0.00000 -2.10981 D30 2.10451 0.00001 0.00001 0.00010 0.00011 2.10461 D31 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D32 2.06886 0.00000 -0.00003 -0.00008 -0.00011 2.06875 D33 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 D34 -2.10452 -0.00001 -0.00002 -0.00009 -0.00011 -2.10463 D35 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 D36 -2.06887 0.00000 0.00001 0.00009 0.00010 -2.06877 D37 2.10980 -0.00001 0.00000 -0.00001 -0.00001 2.10980 D38 0.95472 0.00001 -0.00006 0.00004 -0.00002 0.95470 D39 -1.08179 0.00002 0.00005 0.00009 0.00013 -1.08166 D40 3.12037 0.00001 0.00008 -0.00001 0.00006 3.12043 D41 3.07823 0.00000 0.00003 -0.00005 -0.00002 3.07821 D42 1.04172 0.00001 0.00013 -0.00001 0.00013 1.04185 D43 -1.03931 0.00000 0.00016 -0.00011 0.00005 -1.03925 D44 -1.16839 0.00000 -0.00014 0.00005 -0.00009 -1.16848 D45 3.07828 0.00001 -0.00003 0.00010 0.00006 3.07834 D46 0.99725 0.00000 -0.00001 -0.00001 -0.00001 0.99724 D47 -1.00791 -0.00001 0.00008 -0.00003 0.00005 -1.00786 D48 0.99697 0.00001 0.00014 0.00013 0.00027 0.99724 D49 3.12554 0.00000 -0.00002 -0.00004 -0.00006 3.12549 D50 2.13408 -0.00001 0.00028 -0.00002 0.00026 2.13434 D51 -2.14423 0.00001 0.00034 0.00015 0.00048 -2.14375 D52 -0.01565 0.00000 0.00018 -0.00003 0.00015 -0.01550 D53 1.08336 0.00000 -0.00006 -0.00005 -0.00011 1.08326 D54 3.12565 0.00002 -0.00018 0.00014 -0.00004 3.12561 D55 -1.06273 0.00001 -0.00010 0.00007 -0.00003 -1.06275 D56 -0.94610 -0.00002 -0.00012 -0.00017 -0.00029 -0.94640 D57 1.09618 0.00000 -0.00025 0.00002 -0.00023 1.09596 D58 -3.09219 -0.00001 -0.00017 -0.00005 -0.00022 -3.09241 D59 -3.10409 0.00000 -0.00005 0.00005 0.00000 -3.10409 D60 -1.06180 0.00002 -0.00017 0.00024 0.00007 -1.06173 D61 1.03301 0.00001 -0.00009 0.00017 0.00008 1.03309 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13739 -0.00001 -0.00035 0.00001 -0.00034 2.13705 D64 -2.11856 0.00000 -0.00014 0.00007 -0.00007 -2.11863 D65 -2.13738 0.00001 0.00035 -0.00001 0.00034 -2.13705 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02724 0.00001 0.00021 0.00006 0.00027 2.02750 D68 2.11857 0.00000 0.00014 -0.00007 0.00007 2.11864 D69 -2.02723 -0.00001 -0.00021 -0.00006 -0.00027 -2.02750 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85965 -0.00002 -0.00081 -0.00088 -0.00168 -1.86133 D72 0.22882 -0.00001 -0.00095 -0.00078 -0.00173 0.22709 D73 2.31003 -0.00001 -0.00088 -0.00080 -0.00168 2.30836 D74 1.85965 0.00002 0.00081 0.00088 0.00168 1.86133 D75 -0.22883 0.00001 0.00095 0.00078 0.00174 -0.22709 D76 -2.31004 0.00001 0.00088 0.00080 0.00168 -2.30836 D77 -0.38192 0.00001 0.00164 0.00125 0.00289 -0.37903 D78 -2.44185 0.00001 0.00156 0.00142 0.00298 -2.43887 D79 1.73021 0.00002 0.00121 0.00177 0.00298 1.73319 D80 0.38193 -0.00001 -0.00164 -0.00125 -0.00289 0.37904 D81 2.44185 -0.00001 -0.00156 -0.00142 -0.00298 2.43887 D82 -1.73021 -0.00002 -0.00121 -0.00177 -0.00298 -1.73319 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005344 0.001800 NO RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-2.888653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968997 0.474720 0.016203 2 6 0 -1.075180 1.099734 1.387621 3 6 0 0.337266 0.991248 -0.655623 4 6 0 0.337317 2.546851 -0.655558 5 6 0 -1.075136 2.438291 1.387673 6 1 0 1.201057 0.599674 -0.111764 7 1 0 0.402751 0.601176 -1.678377 8 1 0 0.402836 2.937005 -1.678279 9 1 0 1.201128 2.938323 -0.111658 10 1 0 -1.145257 0.492410 2.285019 11 1 0 -1.145173 3.045549 2.285120 12 6 0 -0.968915 3.063407 0.016305 13 6 0 -2.136380 2.546007 -0.860981 14 6 0 -2.136429 0.992263 -0.861042 15 8 0 -3.425132 2.912958 -0.375690 16 8 0 -3.425206 0.625355 -0.375784 17 6 0 -4.043985 1.769154 0.179423 18 1 0 -0.987820 4.155978 0.050371 19 1 0 -0.987970 -0.617852 0.050183 20 1 0 -2.038320 0.582621 -1.873844 21 1 0 -2.038247 2.955723 -1.873750 22 1 0 -5.104706 1.769199 -0.100118 23 1 0 -3.942993 1.769106 1.274804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510862 0.000000 3 C 1.557072 2.486286 0.000000 4 C 2.539969 2.874695 1.555602 0.000000 5 C 2.397459 1.338557 2.874695 2.486283 0.000000 6 H 2.177412 2.771186 1.093274 2.198467 3.287838 7 H 2.183869 3.439939 1.096572 2.199111 3.867791 8 H 3.288775 3.867795 2.199112 1.096572 3.439939 9 H 3.285595 3.287830 2.198466 1.093274 2.771174 10 H 2.275721 1.085853 3.330779 3.881462 2.143968 11 H 3.433393 2.143968 3.881462 3.330775 1.085853 12 C 2.588688 2.397460 2.539968 1.557072 1.510863 13 C 2.534258 2.876466 2.928886 2.482212 2.488832 14 C 1.549293 2.488832 2.482210 2.928888 2.876467 15 O 3.482986 3.452437 4.234026 3.790565 2.976112 16 O 2.491848 2.976114 3.790565 4.234028 3.452441 17 C 3.340322 3.274395 4.527449 4.527451 3.274397 18 H 3.681465 3.337138 3.502826 2.200821 2.178634 19 H 1.093265 2.178634 2.200822 3.502827 3.337138 20 H 2.174252 3.439796 2.700823 3.314524 3.874110 21 H 3.297059 3.874110 3.314522 2.700828 3.439797 22 H 4.335124 4.347255 5.525292 5.525293 4.347257 23 H 3.479104 2.947056 4.759436 4.759437 2.947059 6 7 8 9 10 6 H 0.000000 7 H 1.758287 0.000000 8 H 2.924764 2.335829 0.000000 9 H 2.338649 2.924769 1.758287 0.000000 10 H 3.355780 4.256368 4.907175 4.151153 0.000000 11 H 4.151163 4.907172 4.256365 3.355767 2.553138 12 C 3.285599 3.288768 2.183871 2.177409 3.433393 13 C 3.935483 3.301165 2.696011 3.443016 3.885473 14 C 3.443016 2.696001 3.301176 3.935482 3.336162 15 O 5.179051 4.657684 4.043595 4.633858 4.258668 16 O 4.633861 4.043585 4.657695 5.179049 3.506525 17 C 5.381722 4.958734 4.958744 5.381719 3.803450 18 H 4.179087 4.190331 2.531413 2.510066 4.294201 19 H 2.510067 2.531413 4.190337 4.179082 2.500383 20 H 3.687652 2.448954 3.397147 4.375917 4.254626 21 H 4.375918 3.397136 2.448969 3.687658 4.915354 22 H 6.413312 5.846987 5.846998 6.413309 4.795446 23 H 5.454484 5.382456 5.382464 5.454478 3.236945 11 12 13 14 15 11 H 0.000000 12 C 2.275722 0.000000 13 C 3.336163 1.549293 0.000000 14 C 3.885474 2.534259 1.553744 0.000000 15 O 3.506523 2.491846 1.425147 2.363344 0.000000 16 O 4.258673 3.482987 2.363343 1.425146 2.287603 17 C 3.803453 3.340322 2.307573 2.307573 1.414007 18 H 2.500383 1.093265 2.177558 3.486986 2.768956 19 H 4.294201 3.681465 3.486985 2.177558 4.311351 20 H 4.915354 3.297058 2.211423 1.096904 3.098094 21 H 4.254627 2.174253 1.096904 2.211423 2.041926 22 H 4.795449 4.335124 3.161218 3.161219 2.050632 23 H 3.236949 3.479106 2.903274 2.903274 2.073815 16 17 18 19 20 16 O 0.000000 17 C 1.414007 0.000000 18 H 4.311351 3.879913 0.000000 19 H 2.768958 3.879913 4.773830 0.000000 20 H 2.041926 3.105874 4.192258 2.499250 0.000000 21 H 3.098091 3.105873 2.499250 4.192259 2.373102 22 H 2.050632 1.096938 4.761103 4.761104 3.735880 23 H 2.073815 1.100027 3.991170 3.991168 3.866460 21 22 23 21 H 0.000000 22 H 3.735877 0.000000 23 H 3.866460 1.799997 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 0.731120 -1.294344 0.107899 2 6 0 0.630761 -0.669275 1.479731 3 6 0 2.034493 -0.777803 -0.569507 4 6 0 2.034495 0.777799 -0.569508 5 6 0 0.630764 0.669282 1.479727 6 1 0 2.900605 -1.169328 -0.029317 7 1 0 2.095632 -1.167917 -1.592515 8 1 0 2.095645 1.167912 -1.592515 9 1 0 2.900604 1.169321 -0.029310 10 1 0 0.564527 -1.276563 2.377445 11 1 0 0.564531 1.276575 2.377438 12 6 0 0.731122 1.294344 0.107892 13 6 0 -0.440054 0.776870 -0.764390 14 6 0 -0.440055 -0.776874 -0.764386 15 8 0 -1.726739 1.143802 -0.273628 16 8 0 -1.726741 -1.143801 -0.273626 17 6 0 -2.343185 0.000001 0.284164 18 1 0 0.712328 2.386915 0.141993 19 1 0 0.712326 -2.386915 0.142006 20 1 0 -0.346249 -1.186556 -1.777579 21 1 0 -0.346250 1.186546 -1.777585 22 1 0 -3.405087 0.000002 0.009144 23 1 0 -2.237528 0.000003 1.379105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410126 1.1626817 1.0597019 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9903830952 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000087 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=329173426. 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) = -500.602493011 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001604 -0.000024428 -0.000056559 2 6 -0.000001285 0.000041104 0.000020926 3 6 0.000011431 -0.000029605 0.000010646 4 6 0.000011612 0.000029478 0.000010745 5 6 -0.000001948 -0.000040969 0.000020943 6 1 -0.000010093 0.000002906 -0.000003774 7 1 -0.000002891 0.000002452 0.000005318 8 1 -0.000003039 -0.000002435 0.000005334 9 1 -0.000009947 -0.000002919 -0.000003934 10 1 -0.000001266 -0.000009963 0.000004466 11 1 -0.000001280 0.000009957 0.000004429 12 6 -0.000001471 0.000024459 -0.000056338 13 6 0.000051038 -0.000078489 -0.000013859 14 6 0.000051082 0.000078625 -0.000013889 15 8 -0.000041252 -0.000010056 0.000041120 16 8 -0.000041388 0.000009845 0.000041305 17 6 0.000004710 0.000000081 -0.000056417 18 1 -0.000002176 -0.000015115 0.000005172 19 1 -0.000002194 0.000015097 0.000005159 20 1 0.000008513 0.000007440 0.000004882 21 1 0.000008610 -0.000007387 0.000004917 22 1 -0.000014099 -0.000000028 0.000022796 23 1 -0.000011063 -0.000000051 -0.000003388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078625 RMS 0.000025387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064063 RMS 0.000010950 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.78D-07 DEPred=-2.89D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 8.56D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00480 0.00626 0.01163 0.01620 Eigenvalues --- 0.01838 0.01963 0.03013 0.03159 0.03710 Eigenvalues --- 0.04262 0.04473 0.04594 0.04838 0.04897 Eigenvalues --- 0.04943 0.05008 0.05519 0.06527 0.06837 Eigenvalues --- 0.07544 0.07567 0.07741 0.07962 0.08389 Eigenvalues --- 0.08429 0.08782 0.09627 0.10142 0.10406 Eigenvalues --- 0.11745 0.12147 0.12475 0.14619 0.16000 Eigenvalues --- 0.16841 0.18528 0.20281 0.24228 0.24787 Eigenvalues --- 0.25533 0.25801 0.27424 0.28064 0.28603 Eigenvalues --- 0.30178 0.32905 0.32912 0.33019 0.33194 Eigenvalues --- 0.33199 0.33232 0.33333 0.33379 0.33906 Eigenvalues --- 0.34474 0.35101 0.35930 0.36213 0.36318 Eigenvalues --- 0.39094 0.39482 0.51340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.73917583D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14826 -0.06250 -0.16709 0.07573 0.00561 Iteration 1 RMS(Cart)= 0.00014646 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85512 0.00003 0.00006 0.00005 0.00011 2.85522 R2 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R3 2.92774 -0.00001 -0.00002 -0.00005 -0.00007 2.92767 R4 2.06597 -0.00001 -0.00004 -0.00001 -0.00005 2.06592 R5 2.52951 -0.00002 -0.00003 -0.00001 -0.00004 2.52946 R6 2.05197 0.00001 0.00003 0.00000 0.00003 2.05199 R7 2.93966 0.00001 -0.00001 0.00007 0.00007 2.93973 R8 2.06599 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R9 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R10 2.07222 -0.00001 -0.00001 0.00000 -0.00001 2.07221 R11 2.06599 -0.00001 -0.00003 -0.00001 -0.00004 2.06595 R12 2.94244 -0.00001 -0.00003 -0.00002 -0.00005 2.94239 R13 2.05197 0.00001 0.00003 0.00000 0.00003 2.05199 R14 2.85512 0.00003 0.00006 0.00005 0.00011 2.85522 R15 2.92774 -0.00001 -0.00002 -0.00005 -0.00007 2.92767 R16 2.06597 -0.00001 -0.00004 -0.00001 -0.00005 2.06592 R17 2.93615 -0.00006 -0.00020 -0.00012 -0.00032 2.93583 R18 2.69314 0.00006 0.00011 0.00003 0.00014 2.69328 R19 2.07285 -0.00001 -0.00004 0.00003 -0.00002 2.07283 R20 2.69314 0.00006 0.00011 0.00004 0.00014 2.69328 R21 2.07285 -0.00001 -0.00004 0.00003 -0.00002 2.07283 R22 2.67209 -0.00002 0.00005 -0.00008 -0.00003 2.67205 R23 2.67209 -0.00002 0.00005 -0.00008 -0.00003 2.67205 R24 2.07291 0.00001 -0.00005 0.00007 0.00002 2.07293 R25 2.07875 0.00000 -0.00010 0.00008 -0.00001 2.07874 A1 1.88954 0.00000 0.00000 0.00001 0.00001 1.88955 A2 1.89950 -0.00001 -0.00003 -0.00005 -0.00008 1.89942 A3 1.96491 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A4 1.85150 0.00000 0.00007 0.00000 0.00008 1.85157 A5 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A6 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A7 1.99733 0.00000 -0.00003 0.00001 -0.00002 1.99730 A8 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A9 2.16431 0.00001 0.00009 -0.00002 0.00007 2.16438 A10 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A11 1.90644 0.00000 0.00003 -0.00002 0.00000 1.90644 A12 1.91189 0.00000 -0.00002 0.00001 -0.00002 1.91187 A13 1.93705 0.00001 0.00003 0.00000 0.00003 1.93708 A14 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A15 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A16 1.93452 0.00000 0.00001 -0.00002 -0.00001 1.93451 A17 1.93705 0.00001 0.00004 0.00000 0.00003 1.93708 A18 1.90894 -0.00001 -0.00002 0.00000 -0.00002 1.90892 A19 1.86438 0.00000 -0.00003 0.00004 0.00001 1.86439 A20 1.91189 0.00000 -0.00002 0.00000 -0.00002 1.91187 A21 1.90644 0.00000 0.00003 -0.00002 0.00001 1.90644 A22 2.16431 0.00001 0.00009 -0.00002 0.00007 2.16438 A23 1.99733 0.00000 -0.00003 0.00000 -0.00002 1.99730 A24 2.12155 0.00000 -0.00006 0.00001 -0.00005 2.12150 A25 1.88954 0.00000 0.00000 0.00001 0.00001 1.88954 A26 1.85150 0.00000 0.00007 0.00000 0.00007 1.85157 A27 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A28 1.89950 -0.00001 -0.00003 -0.00005 -0.00008 1.89942 A29 1.96491 0.00000 -0.00001 -0.00003 -0.00005 1.96486 A30 1.91597 0.00000 -0.00002 0.00003 0.00001 1.91598 A31 1.91135 0.00001 0.00001 0.00004 0.00005 1.91140 A32 1.98517 0.00000 -0.00001 -0.00010 -0.00011 1.98507 A33 1.90780 -0.00001 -0.00001 -0.00002 -0.00003 1.90777 A34 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A35 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A36 1.87457 0.00001 0.00000 0.00008 0.00008 1.87466 A37 1.91135 0.00001 0.00001 0.00004 0.00005 1.91140 A38 1.98518 0.00000 -0.00001 -0.00010 -0.00011 1.98507 A39 1.90780 -0.00001 -0.00001 -0.00002 -0.00003 1.90777 A40 1.83120 0.00000 0.00005 0.00000 0.00005 1.83125 A41 1.95356 0.00000 -0.00006 0.00001 -0.00005 1.95351 A42 1.87457 0.00001 0.00000 0.00008 0.00008 1.87466 A43 1.89776 0.00001 0.00002 0.00006 0.00008 1.89784 A44 1.89776 0.00001 0.00002 0.00006 0.00008 1.89784 A45 1.88458 -0.00001 0.00004 0.00001 0.00005 1.88463 A46 1.89983 0.00002 0.00002 0.00010 0.00013 1.89996 A47 1.92920 0.00000 -0.00008 0.00001 -0.00007 1.92913 A48 1.89983 0.00002 0.00002 0.00010 0.00013 1.89996 A49 1.92920 0.00000 -0.00008 0.00000 -0.00007 1.92913 A50 1.92041 -0.00002 0.00007 -0.00022 -0.00015 1.92027 D1 1.00786 0.00001 0.00005 -0.00001 0.00004 1.00790 D2 -2.13434 0.00000 -0.00003 0.00004 0.00001 -2.13433 D3 -0.99724 0.00000 -0.00002 0.00001 -0.00001 -0.99725 D4 2.14375 0.00000 -0.00010 0.00006 -0.00004 2.14371 D5 -3.12549 0.00000 0.00003 0.00003 0.00006 -3.12543 D6 0.01550 0.00000 -0.00004 0.00008 0.00003 0.01553 D7 -0.95470 -0.00001 -0.00005 0.00001 -0.00004 -0.95474 D8 1.16849 0.00000 0.00000 -0.00001 -0.00001 1.16848 D9 -3.07820 0.00000 -0.00004 0.00003 -0.00001 -3.07820 D10 1.08166 -0.00001 -0.00005 -0.00005 -0.00009 1.08157 D11 -3.07833 0.00000 0.00000 -0.00006 -0.00006 -3.07840 D12 -1.04184 0.00000 -0.00004 -0.00002 -0.00006 -1.04190 D13 -3.12042 0.00000 -0.00003 0.00002 -0.00001 -3.12043 D14 -0.99723 0.00000 0.00002 0.00000 0.00002 -0.99721 D15 1.03926 0.00000 -0.00002 0.00004 0.00002 1.03928 D16 0.94640 0.00000 0.00005 0.00000 0.00005 0.94645 D17 -1.09596 0.00000 -0.00003 0.00004 0.00002 -1.09594 D18 3.09241 0.00000 -0.00002 0.00003 0.00000 3.09241 D19 -1.08326 0.00000 0.00003 0.00002 0.00005 -1.08321 D20 -3.12561 0.00000 -0.00005 0.00006 0.00001 -3.12560 D21 1.06275 0.00000 -0.00004 0.00004 0.00000 1.06275 D22 3.10409 0.00000 0.00000 -0.00005 -0.00005 3.10403 D23 1.06173 0.00000 -0.00008 -0.00001 -0.00009 1.06165 D24 -1.03309 0.00000 -0.00007 -0.00003 -0.00010 -1.03319 D25 3.14097 0.00000 -0.00008 0.00005 -0.00003 3.14094 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14097 0.00000 0.00008 -0.00005 0.00003 -3.14094 D29 -2.10981 0.00000 0.00003 0.00001 0.00004 -2.10977 D30 2.10461 0.00000 0.00004 -0.00003 0.00002 2.10463 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 2.06875 0.00000 -0.00001 0.00004 0.00003 2.06879 D33 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D34 -2.10463 0.00000 -0.00004 0.00003 -0.00001 -2.10464 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 -2.06877 0.00000 0.00001 -0.00003 -0.00002 -2.06880 D37 2.10980 0.00000 -0.00003 -0.00001 -0.00004 2.10976 D38 0.95470 0.00001 0.00005 -0.00001 0.00004 0.95474 D39 -1.08166 0.00001 0.00005 0.00005 0.00009 -1.08157 D40 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12044 D41 3.07821 0.00000 0.00004 -0.00004 0.00000 3.07821 D42 1.04185 0.00000 0.00004 0.00002 0.00006 1.04190 D43 -1.03925 0.00000 0.00002 -0.00005 -0.00003 -1.03928 D44 -1.16848 0.00000 0.00000 0.00000 0.00000 -1.16848 D45 3.07834 0.00000 0.00000 0.00006 0.00006 3.07840 D46 0.99724 0.00000 -0.00002 -0.00001 -0.00002 0.99722 D47 -1.00786 -0.00001 -0.00004 0.00001 -0.00003 -1.00790 D48 0.99724 0.00000 0.00002 -0.00001 0.00001 0.99725 D49 3.12549 0.00000 -0.00003 -0.00003 -0.00006 3.12543 D50 2.13434 0.00000 0.00003 -0.00004 -0.00001 2.13433 D51 -2.14375 0.00000 0.00010 -0.00006 0.00004 -2.14371 D52 -0.01550 0.00000 0.00004 -0.00008 -0.00003 -0.01553 D53 1.08326 0.00000 -0.00002 -0.00002 -0.00004 1.08321 D54 3.12561 0.00000 0.00005 -0.00006 -0.00001 3.12560 D55 -1.06275 0.00000 0.00005 -0.00004 0.00000 -1.06275 D56 -0.94640 0.00000 -0.00005 0.00000 -0.00005 -0.94645 D57 1.09596 0.00000 0.00003 -0.00005 -0.00002 1.09594 D58 -3.09241 0.00000 0.00002 -0.00003 0.00000 -3.09241 D59 -3.10409 0.00000 0.00000 0.00005 0.00005 -3.10403 D60 -1.06173 0.00000 0.00008 0.00001 0.00009 -1.06164 D61 1.03309 0.00000 0.00007 0.00003 0.00010 1.03319 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13705 0.00000 0.00003 -0.00010 -0.00007 2.13698 D64 -2.11863 0.00000 0.00004 -0.00001 0.00003 -2.11860 D65 -2.13705 0.00000 -0.00003 0.00010 0.00007 -2.13698 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02750 0.00000 0.00001 0.00010 0.00010 2.02760 D68 2.11864 0.00000 -0.00004 0.00000 -0.00004 2.11860 D69 -2.02750 0.00000 -0.00001 -0.00010 -0.00010 -2.02760 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86133 -0.00001 -0.00031 -0.00014 -0.00045 -1.86178 D72 0.22709 0.00000 -0.00026 -0.00015 -0.00041 0.22668 D73 2.30836 -0.00001 -0.00030 -0.00010 -0.00040 2.30796 D74 1.86133 0.00001 0.00031 0.00014 0.00045 1.86178 D75 -0.22709 0.00000 0.00026 0.00015 0.00041 -0.22668 D76 -2.30836 0.00001 0.00030 0.00010 0.00040 -2.30796 D77 -0.37903 0.00001 0.00044 0.00026 0.00070 -0.37834 D78 -2.43887 -0.00001 0.00037 0.00008 0.00045 -2.43842 D79 1.73319 0.00000 0.00032 0.00027 0.00059 1.73379 D80 0.37904 -0.00001 -0.00044 -0.00026 -0.00070 0.37834 D81 2.43887 0.00001 -0.00037 -0.00008 -0.00045 2.43842 D82 -1.73319 0.00000 -0.00032 -0.00027 -0.00060 -1.73379 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-4.535746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5571 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5493 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3386 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0859 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5556 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0933 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0966 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0933 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5571 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0859 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5109 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5493 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0933 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5537 -DE/DX = -0.0001 ! ! R18 R(13,15) 1.4251 -DE/DX = 0.0001 ! ! R19 R(13,21) 1.0969 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4251 -DE/DX = 0.0001 ! ! R21 R(14,20) 1.0969 -DE/DX = 0.0 ! ! R22 R(15,17) 1.414 -DE/DX = 0.0 ! ! R23 R(16,17) 1.414 -DE/DX = 0.0 ! ! R24 R(17,22) 1.0969 -DE/DX = 0.0 ! ! R25 R(17,23) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2627 -DE/DX = 0.0 ! ! A2 A(2,1,14) 108.8333 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.5808 -DE/DX = 0.0 ! ! A4 A(3,1,14) 106.0829 -DE/DX = 0.0 ! ! A5 A(3,1,19) 111.0689 -DE/DX = 0.0 ! ! A6 A(14,1,19) 109.777 -DE/DX = 0.0 ! ! A7 A(1,2,5) 114.4384 -DE/DX = 0.0 ! ! A8 A(1,2,10) 121.5559 -DE/DX = 0.0 ! ! A9 A(5,2,10) 124.0057 -DE/DX = 0.0 ! ! A10 A(1,3,4) 109.3744 -DE/DX = 0.0 ! ! A11 A(1,3,6) 109.2309 -DE/DX = 0.0 ! ! A12 A(1,3,7) 109.5432 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.9848 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.8398 -DE/DX = 0.0 ! ! A15 A(6,3,7) 106.8209 -DE/DX = 0.0 ! ! A16 A(3,4,8) 110.8399 -DE/DX = 0.0 ! ! A17 A(3,4,9) 110.9848 -DE/DX = 0.0 ! ! A18 A(3,4,12) 109.3744 -DE/DX = 0.0 ! ! A19 A(8,4,9) 106.821 -DE/DX = 0.0 ! ! A20 A(8,4,12) 109.5434 -DE/DX = 0.0 ! ! A21 A(9,4,12) 109.2307 -DE/DX = 0.0 ! ! A22 A(2,5,11) 124.0057 -DE/DX = 0.0 ! ! A23 A(2,5,12) 114.4384 -DE/DX = 0.0 ! ! A24 A(11,5,12) 121.5559 -DE/DX = 0.0 ! ! A25 A(4,12,5) 108.2625 -DE/DX = 0.0 ! ! A26 A(4,12,13) 106.0831 -DE/DX = 0.0 ! ! A27 A(4,12,18) 111.0689 -DE/DX = 0.0 ! ! A28 A(5,12,13) 108.8333 -DE/DX = 0.0 ! ! A29 A(5,12,18) 112.5808 -DE/DX = 0.0 ! ! A30 A(13,12,18) 109.777 -DE/DX = 0.0 ! ! A31 A(12,13,14) 109.5121 -DE/DX = 0.0 ! ! A32 A(12,13,15) 113.7421 -DE/DX = 0.0 ! ! A33 A(12,13,21) 109.3089 -DE/DX = 0.0 ! ! A34 A(14,13,15) 104.9199 -DE/DX = 0.0 ! ! A35 A(14,13,21) 111.9308 -DE/DX = 0.0 ! ! A36 A(15,13,21) 107.4052 -DE/DX = 0.0 ! ! A37 A(1,14,13) 109.512 -DE/DX = 0.0 ! ! A38 A(1,14,16) 113.7422 -DE/DX = 0.0 ! ! A39 A(1,14,20) 109.3088 -DE/DX = 0.0 ! ! A40 A(13,14,16) 104.9198 -DE/DX = 0.0 ! ! A41 A(13,14,20) 111.9308 -DE/DX = 0.0 ! ! A42 A(16,14,20) 107.4052 -DE/DX = 0.0 ! ! A43 A(13,15,17) 108.7339 -DE/DX = 0.0 ! ! A44 A(14,16,17) 108.7339 -DE/DX = 0.0 ! ! A45 A(15,17,16) 107.9787 -DE/DX = 0.0 ! ! A46 A(15,17,22) 108.8524 -DE/DX = 0.0 ! ! A47 A(15,17,23) 110.5349 -DE/DX = 0.0 ! ! A48 A(16,17,22) 108.8524 -DE/DX = 0.0 ! ! A49 A(16,17,23) 110.5349 -DE/DX = 0.0 ! ! A50 A(22,17,23) 110.0316 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 57.7459 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -122.2886 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -57.1378 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 122.8277 -DE/DX = 0.0 ! ! D5 D(19,1,2,5) -179.0774 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) 0.8881 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -54.7001 -DE/DX = 0.0 ! ! D8 D(2,1,3,6) 66.9497 -DE/DX = 0.0 ! ! D9 D(2,1,3,7) -176.3677 -DE/DX = 0.0 ! ! D10 D(14,1,3,4) 61.9748 -DE/DX = 0.0 ! ! D11 D(14,1,3,6) -176.3755 -DE/DX = 0.0 ! ! D12 D(14,1,3,7) -59.6929 -DE/DX = 0.0 ! ! D13 D(19,1,3,4) -178.787 -DE/DX = 0.0 ! ! D14 D(19,1,3,6) -57.1373 -DE/DX = 0.0 ! ! D15 D(19,1,3,7) 59.5453 -DE/DX = 0.0 ! ! D16 D(2,1,14,13) 54.2245 -DE/DX = 0.0 ! ! D17 D(2,1,14,16) -62.7937 -DE/DX = 0.0 ! ! D18 D(2,1,14,20) 177.1818 -DE/DX = 0.0 ! ! D19 D(3,1,14,13) -62.0661 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -179.0842 -DE/DX = 0.0 ! ! D21 D(3,1,14,20) 60.8912 -DE/DX = 0.0 ! ! D22 D(19,1,14,13) 177.851 -DE/DX = 0.0 ! ! D23 D(19,1,14,16) 60.8329 -DE/DX = 0.0 ! ! D24 D(19,1,14,20) -59.1917 -DE/DX = 0.0 ! ! D25 D(1,2,5,11) 179.9645 -DE/DX = 0.0 ! ! D26 D(1,2,5,12) 0.0002 -DE/DX = 0.0 ! ! D27 D(10,2,5,11) -0.0001 -DE/DX = 0.0 ! ! D28 D(10,2,5,12) -179.9644 -DE/DX = 0.0 ! ! D29 D(1,3,4,8) -120.8831 -DE/DX = 0.0 ! ! D30 D(1,3,4,9) 120.5855 -DE/DX = 0.0 ! ! D31 D(1,3,4,12) -0.0003 -DE/DX = 0.0 ! ! D32 D(6,3,4,8) 118.5309 -DE/DX = 0.0 ! ! D33 D(6,3,4,9) -0.0005 -DE/DX = 0.0 ! ! D34 D(6,3,4,12) -120.5863 -DE/DX = 0.0 ! ! D35 D(7,3,4,8) -0.0005 -DE/DX = 0.0 ! ! D36 D(7,3,4,9) -118.5319 -DE/DX = 0.0 ! ! D37 D(7,3,4,12) 120.8824 -DE/DX = 0.0 ! ! D38 D(3,4,12,5) 54.7005 -DE/DX = 0.0 ! ! D39 D(3,4,12,13) -61.9744 -DE/DX = 0.0 ! ! D40 D(3,4,12,18) 178.7873 -DE/DX = 0.0 ! ! D41 D(8,4,12,5) 176.3683 -DE/DX = 0.0 ! ! D42 D(8,4,12,13) 59.6934 -DE/DX = 0.0 ! ! D43 D(8,4,12,18) -59.5449 -DE/DX = 0.0 ! ! D44 D(9,4,12,5) -66.9491 -DE/DX = 0.0 ! ! D45 D(9,4,12,13) 176.3761 -DE/DX = 0.0 ! ! D46 D(9,4,12,18) 57.1378 -DE/DX = 0.0 ! ! D47 D(2,5,12,4) -57.7462 -DE/DX = 0.0 ! ! D48 D(2,5,12,13) 57.1376 -DE/DX = 0.0 ! ! D49 D(2,5,12,18) 179.0772 -DE/DX = 0.0 ! ! D50 D(11,5,12,4) 122.2884 -DE/DX = 0.0 ! ! D51 D(11,5,12,13) -122.8278 -DE/DX = 0.0 ! ! D52 D(11,5,12,18) -0.8882 -DE/DX = 0.0 ! ! D53 D(4,12,13,14) 62.066 -DE/DX = 0.0 ! ! D54 D(4,12,13,15) 179.0841 -DE/DX = 0.0 ! ! D55 D(4,12,13,21) -60.8914 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -54.2245 -DE/DX = 0.0 ! ! D57 D(5,12,13,15) 62.7937 -DE/DX = 0.0 ! ! D58 D(5,12,13,21) -177.1818 -DE/DX = 0.0 ! ! D59 D(18,12,13,14) -177.851 -DE/DX = 0.0 ! ! D60 D(18,12,13,15) -60.8329 -DE/DX = 0.0 ! ! D61 D(18,12,13,21) 59.1916 -DE/DX = 0.0 ! ! D62 D(12,13,14,1) 0.0 -DE/DX = 0.0 ! ! D63 D(12,13,14,16) 122.444 -DE/DX = 0.0 ! ! D64 D(12,13,14,20) -121.3888 -DE/DX = 0.0 ! ! D65 D(15,13,14,1) -122.4438 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) 0.0002 -DE/DX = 0.0 ! ! D67 D(15,13,14,20) 116.1673 -DE/DX = 0.0 ! ! D68 D(21,13,14,1) 121.389 -DE/DX = 0.0 ! ! D69 D(21,13,14,16) -116.167 -DE/DX = 0.0 ! ! D70 D(21,13,14,20) 0.0002 -DE/DX = 0.0 ! ! D71 D(12,13,15,17) -106.6465 -DE/DX = 0.0 ! ! D72 D(14,13,15,17) 13.011 -DE/DX = 0.0 ! ! D73 D(21,13,15,17) 132.259 -DE/DX = 0.0 ! ! D74 D(1,14,16,17) 106.6463 -DE/DX = 0.0 ! ! D75 D(13,14,16,17) -13.0113 -DE/DX = 0.0 ! ! D76 D(20,14,16,17) -132.2593 -DE/DX = 0.0 ! ! D77 D(13,15,17,16) -21.7171 -DE/DX = 0.0 ! ! D78 D(13,15,17,22) -139.737 -DE/DX = 0.0 ! ! D79 D(13,15,17,23) 99.3046 -DE/DX = 0.0 ! ! D80 D(14,16,17,15) 21.7172 -DE/DX = 0.0 ! ! D81 D(14,16,17,22) 139.7372 -DE/DX = 0.0 ! ! D82 D(14,16,17,23) -99.3045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968997 0.474720 0.016203 2 6 0 -1.075180 1.099734 1.387621 3 6 0 0.337266 0.991248 -0.655623 4 6 0 0.337317 2.546851 -0.655558 5 6 0 -1.075136 2.438291 1.387673 6 1 0 1.201057 0.599674 -0.111764 7 1 0 0.402751 0.601176 -1.678377 8 1 0 0.402836 2.937005 -1.678279 9 1 0 1.201128 2.938323 -0.111658 10 1 0 -1.145257 0.492410 2.285019 11 1 0 -1.145173 3.045549 2.285120 12 6 0 -0.968915 3.063407 0.016305 13 6 0 -2.136380 2.546007 -0.860981 14 6 0 -2.136429 0.992263 -0.861042 15 8 0 -3.425132 2.912958 -0.375690 16 8 0 -3.425206 0.625355 -0.375784 17 6 0 -4.043985 1.769154 0.179423 18 1 0 -0.987820 4.155978 0.050371 19 1 0 -0.987970 -0.617852 0.050183 20 1 0 -2.038320 0.582621 -1.873844 21 1 0 -2.038247 2.955723 -1.873750 22 1 0 -5.104706 1.769199 -0.100118 23 1 0 -3.942993 1.769106 1.274804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510862 0.000000 3 C 1.557072 2.486286 0.000000 4 C 2.539969 2.874695 1.555602 0.000000 5 C 2.397459 1.338557 2.874695 2.486283 0.000000 6 H 2.177412 2.771186 1.093274 2.198467 3.287838 7 H 2.183869 3.439939 1.096572 2.199111 3.867791 8 H 3.288775 3.867795 2.199112 1.096572 3.439939 9 H 3.285595 3.287830 2.198466 1.093274 2.771174 10 H 2.275721 1.085853 3.330779 3.881462 2.143968 11 H 3.433393 2.143968 3.881462 3.330775 1.085853 12 C 2.588688 2.397460 2.539968 1.557072 1.510863 13 C 2.534258 2.876466 2.928886 2.482212 2.488832 14 C 1.549293 2.488832 2.482210 2.928888 2.876467 15 O 3.482986 3.452437 4.234026 3.790565 2.976112 16 O 2.491848 2.976114 3.790565 4.234028 3.452441 17 C 3.340322 3.274395 4.527449 4.527451 3.274397 18 H 3.681465 3.337138 3.502826 2.200821 2.178634 19 H 1.093265 2.178634 2.200822 3.502827 3.337138 20 H 2.174252 3.439796 2.700823 3.314524 3.874110 21 H 3.297059 3.874110 3.314522 2.700828 3.439797 22 H 4.335124 4.347255 5.525292 5.525293 4.347257 23 H 3.479104 2.947056 4.759436 4.759437 2.947059 6 7 8 9 10 6 H 0.000000 7 H 1.758287 0.000000 8 H 2.924764 2.335829 0.000000 9 H 2.338649 2.924769 1.758287 0.000000 10 H 3.355780 4.256368 4.907175 4.151153 0.000000 11 H 4.151163 4.907172 4.256365 3.355767 2.553138 12 C 3.285599 3.288768 2.183871 2.177409 3.433393 13 C 3.935483 3.301165 2.696011 3.443016 3.885473 14 C 3.443016 2.696001 3.301176 3.935482 3.336162 15 O 5.179051 4.657684 4.043595 4.633858 4.258668 16 O 4.633861 4.043585 4.657695 5.179049 3.506525 17 C 5.381722 4.958734 4.958744 5.381719 3.803450 18 H 4.179087 4.190331 2.531413 2.510066 4.294201 19 H 2.510067 2.531413 4.190337 4.179082 2.500383 20 H 3.687652 2.448954 3.397147 4.375917 4.254626 21 H 4.375918 3.397136 2.448969 3.687658 4.915354 22 H 6.413312 5.846987 5.846998 6.413309 4.795446 23 H 5.454484 5.382456 5.382464 5.454478 3.236945 11 12 13 14 15 11 H 0.000000 12 C 2.275722 0.000000 13 C 3.336163 1.549293 0.000000 14 C 3.885474 2.534259 1.553744 0.000000 15 O 3.506523 2.491846 1.425147 2.363344 0.000000 16 O 4.258673 3.482987 2.363343 1.425146 2.287603 17 C 3.803453 3.340322 2.307573 2.307573 1.414007 18 H 2.500383 1.093265 2.177558 3.486986 2.768956 19 H 4.294201 3.681465 3.486985 2.177558 4.311351 20 H 4.915354 3.297058 2.211423 1.096904 3.098094 21 H 4.254627 2.174253 1.096904 2.211423 2.041926 22 H 4.795449 4.335124 3.161218 3.161219 2.050632 23 H 3.236949 3.479106 2.903274 2.903274 2.073815 16 17 18 19 20 16 O 0.000000 17 C 1.414007 0.000000 18 H 4.311351 3.879913 0.000000 19 H 2.768958 3.879913 4.773830 0.000000 20 H 2.041926 3.105874 4.192258 2.499250 0.000000 21 H 3.098091 3.105873 2.499250 4.192259 2.373102 22 H 2.050632 1.096938 4.761103 4.761104 3.735880 23 H 2.073815 1.100027 3.991170 3.991168 3.866460 21 22 23 21 H 0.000000 22 H 3.735877 0.000000 23 H 3.866460 1.799997 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 0.731120 -1.294344 0.107899 2 6 0 0.630761 -0.669275 1.479731 3 6 0 2.034493 -0.777803 -0.569507 4 6 0 2.034495 0.777799 -0.569508 5 6 0 0.630764 0.669282 1.479727 6 1 0 2.900605 -1.169328 -0.029317 7 1 0 2.095632 -1.167917 -1.592515 8 1 0 2.095645 1.167912 -1.592515 9 1 0 2.900604 1.169321 -0.029310 10 1 0 0.564527 -1.276563 2.377445 11 1 0 0.564531 1.276575 2.377438 12 6 0 0.731122 1.294344 0.107892 13 6 0 -0.440054 0.776870 -0.764390 14 6 0 -0.440055 -0.776874 -0.764386 15 8 0 -1.726739 1.143802 -0.273628 16 8 0 -1.726741 -1.143801 -0.273626 17 6 0 -2.343185 0.000001 0.284164 18 1 0 0.712328 2.386915 0.141993 19 1 0 0.712326 -2.386915 0.142006 20 1 0 -0.346249 -1.186556 -1.777579 21 1 0 -0.346250 1.186546 -1.777585 22 1 0 -3.405087 0.000002 0.009144 23 1 0 -2.237528 0.000003 1.379105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410126 1.1626817 1.0597019 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98875 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75105 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43755 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25606 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67809 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90556 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95277 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43006 1.45284 1.46487 Alpha virt. eigenvalues -- 1.52169 1.52180 1.61263 1.61897 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92393 Alpha virt. eigenvalues -- 1.95562 1.96106 1.96213 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09430 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23106 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37538 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48936 2.52983 2.55295 2.55306 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66931 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78017 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83740 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09963 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36585 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30854 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56298 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048920 0.359010 0.328229 -0.045521 -0.048447 -0.025167 2 C 0.359010 4.897299 -0.032250 -0.030044 0.656918 -0.004839 3 C 0.328229 -0.032250 5.002839 0.353450 -0.030044 0.375630 4 C -0.045521 -0.030044 0.353450 5.002839 -0.032250 -0.030842 5 C -0.048447 0.656918 -0.030044 -0.032250 4.897300 0.002201 6 H -0.025167 -0.004839 0.375630 -0.030842 0.002201 0.620853 7 H -0.035406 0.005070 0.369313 -0.032464 0.001049 -0.037594 8 H 0.001110 0.001049 -0.032464 0.369313 0.005070 0.004505 9 H 0.001554 0.002201 -0.030842 0.375630 -0.004839 -0.011500 10 H -0.041205 0.378766 0.002771 -0.000059 -0.045778 0.000564 11 H 0.005272 -0.045778 -0.000059 0.002771 0.378766 -0.000010 12 C 0.006709 -0.048447 -0.045521 0.328229 0.359010 0.001554 13 C -0.049707 -0.028178 -0.015515 -0.034679 -0.028221 0.000255 14 C 0.340971 -0.028221 -0.034679 -0.015515 -0.028178 0.003676 15 O 0.000159 -0.000904 0.000232 0.002763 0.005529 0.000002 16 O -0.050365 0.005529 0.002762 0.000232 -0.000904 -0.000066 17 C 0.000200 0.000881 -0.000023 -0.000023 0.000881 0.000002 18 H 0.000027 0.006468 0.005417 -0.035505 -0.036536 -0.000139 19 H 0.379796 -0.036536 -0.035505 0.005417 0.006468 -0.003026 20 H -0.063469 0.005932 -0.001054 0.000629 0.000918 -0.000221 21 H 0.002702 0.000918 0.000629 -0.001054 0.005932 0.000021 22 H -0.000425 0.000355 0.000014 0.000014 0.000355 0.000000 23 H 0.002628 0.001415 -0.000089 -0.000089 0.001415 0.000001 7 8 9 10 11 12 1 C -0.035406 0.001110 0.001554 -0.041205 0.005272 0.006709 2 C 0.005070 0.001049 0.002201 0.378766 -0.045778 -0.048447 3 C 0.369313 -0.032464 -0.030842 0.002771 -0.000059 -0.045521 4 C -0.032464 0.369313 0.375630 -0.000059 0.002771 0.328229 5 C 0.001049 0.005070 -0.004839 -0.045778 0.378766 0.359010 6 H -0.037594 0.004505 -0.011500 0.000564 -0.000010 0.001554 7 H 0.641251 -0.010266 0.004505 -0.000182 0.000019 0.001110 8 H -0.010266 0.641250 -0.037594 0.000019 -0.000182 -0.035406 9 H 0.004505 -0.037594 0.620854 -0.000010 0.000564 -0.025167 10 H -0.000182 0.000019 -0.000010 0.624988 -0.007262 0.005272 11 H 0.000019 -0.000182 0.000564 -0.007262 0.624987 -0.041205 12 C 0.001110 -0.035406 -0.025167 0.005272 -0.041205 5.048920 13 C 0.001464 -0.006181 0.003676 0.000113 0.002052 0.340971 14 C -0.006181 0.001464 0.000255 0.002052 0.000113 -0.049707 15 O 0.000001 0.000072 -0.000066 -0.000026 0.000161 -0.050365 16 O 0.000072 0.000001 0.000002 0.000161 -0.000026 0.000159 17 C -0.000009 -0.000009 0.000002 -0.000091 -0.000091 0.000200 18 H -0.000165 -0.002121 -0.003026 -0.000142 -0.006249 0.379796 19 H -0.002121 -0.000165 -0.000139 -0.006249 -0.000142 0.000027 20 H 0.006516 -0.000434 0.000021 -0.000182 0.000019 0.002702 21 H -0.000434 0.006516 -0.000221 0.000019 -0.000182 -0.063469 22 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 -0.000425 23 H -0.000003 -0.000003 0.000001 0.000339 0.000339 0.002628 13 14 15 16 17 18 1 C -0.049707 0.340971 0.000159 -0.050365 0.000200 0.000027 2 C -0.028178 -0.028221 -0.000904 0.005529 0.000881 0.006468 3 C -0.015515 -0.034679 0.000232 0.002762 -0.000023 0.005417 4 C -0.034679 -0.015515 0.002763 0.000232 -0.000023 -0.035505 5 C -0.028221 -0.028178 0.005529 -0.000904 0.000881 -0.036536 6 H 0.000255 0.003676 0.000002 -0.000066 0.000002 -0.000139 7 H 0.001464 -0.006181 0.000001 0.000072 -0.000009 -0.000165 8 H -0.006181 0.001464 0.000072 0.000001 -0.000009 -0.002121 9 H 0.003676 0.000255 -0.000066 0.000002 0.000002 -0.003026 10 H 0.000113 0.002052 -0.000026 0.000161 -0.000091 -0.000142 11 H 0.002052 0.000113 0.000161 -0.000026 -0.000091 -0.006249 12 C 0.340971 -0.049707 -0.050365 0.000159 0.000200 0.379796 13 C 4.845946 0.329725 0.238323 -0.035063 -0.057664 -0.036909 14 C 0.329725 4.845946 -0.035063 0.238323 -0.057664 0.005618 15 O 0.238323 -0.035063 8.269499 -0.049111 0.263903 0.000292 16 O -0.035063 0.238323 -0.049111 8.269498 0.263903 -0.000067 17 C -0.057664 -0.057664 0.263903 0.263903 4.519520 -0.000354 18 H -0.036909 0.005618 0.000292 -0.000067 -0.000354 0.639441 19 H 0.005618 -0.036909 -0.000067 0.000292 -0.000354 0.000000 20 H -0.034666 0.376233 0.002283 -0.040463 0.006046 -0.000200 21 H 0.376233 -0.034666 -0.040463 0.002283 0.006046 -0.004412 22 H 0.003091 0.003091 -0.033436 -0.033436 0.374326 -0.000004 23 H 0.001035 0.001035 -0.049443 -0.049443 0.368769 0.000095 19 20 21 22 23 1 C 0.379796 -0.063469 0.002702 -0.000425 0.002628 2 C -0.036536 0.005932 0.000918 0.000355 0.001415 3 C -0.035505 -0.001054 0.000629 0.000014 -0.000089 4 C 0.005417 0.000629 -0.001054 0.000014 -0.000089 5 C 0.006468 0.000918 0.005932 0.000355 0.001415 6 H -0.003026 -0.000221 0.000021 0.000000 0.000001 7 H -0.002121 0.006516 -0.000434 0.000000 -0.000003 8 H -0.000165 -0.000434 0.006516 0.000000 -0.000003 9 H -0.000139 0.000021 -0.000221 0.000000 0.000001 10 H -0.006249 -0.000182 0.000019 -0.000003 0.000339 11 H -0.000142 0.000019 -0.000182 -0.000003 0.000339 12 C 0.000027 0.002702 -0.063469 -0.000425 0.002628 13 C 0.005618 -0.034666 0.376233 0.003091 0.001035 14 C -0.036909 0.376233 -0.034666 0.003091 0.001035 15 O -0.000067 0.002283 -0.040463 -0.033436 -0.049443 16 O 0.000292 -0.040463 0.002283 -0.033436 -0.049443 17 C -0.000354 0.006046 0.006046 0.374326 0.368769 18 H 0.000000 -0.000200 -0.004412 -0.000004 0.000095 19 H 0.639441 -0.004412 -0.000200 -0.000004 0.000095 20 H -0.004412 0.658281 -0.006521 0.000239 -0.000524 21 H -0.000200 -0.006521 0.658281 0.000239 -0.000524 22 H -0.000004 0.000239 0.000239 0.660505 -0.071396 23 H 0.000095 -0.000524 -0.000524 -0.071396 0.704828 Mulliken charges: 1 1 C -0.117574 2 C -0.066613 3 C -0.183242 4 C -0.183242 5 C -0.066614 6 H 0.104139 7 H 0.094456 8 H 0.094456 9 H 0.104139 10 H 0.086124 11 H 0.086124 12 C -0.117574 13 C 0.178282 14 C 0.178282 15 O -0.524272 16 O -0.524272 17 C 0.311604 18 H 0.088675 19 H 0.088675 20 H 0.092329 21 H 0.092329 22 H 0.096903 23 H 0.086889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028900 2 C 0.019511 3 C 0.015352 4 C 0.015353 5 C 0.019510 12 C -0.028899 13 C 0.270611 14 C 0.270611 15 O -0.524272 16 O -0.524272 17 C 0.495396 Electronic spatial extent (au): = 1342.6334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6821 Y= 0.0000 Z= 0.0855 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8163 YY= -66.7489 ZZ= -62.2193 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.8208 ZZ= 2.7088 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2603 YYY= 0.0000 ZZZ= -1.3467 XYY= 6.8254 XXY= 0.0000 XXZ= 3.2520 XZZ= -5.0513 YZZ= 0.0000 YYZ= 1.5597 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6981 YYYY= -445.9447 ZZZZ= -350.4342 XXXY= -0.0002 XXXZ= -5.8968 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2560 ZZZY= 0.0000 XXYY= -250.0866 XXZZ= -222.9235 YYZZ= -128.8366 XXYZ= 0.0000 YYXZ= 0.7191 ZZXY= 0.0000 N-N= 6.749903830952D+02 E-N=-2.515275539522D+03 KE= 4.960501316715D+02 1|1| IMPERIAL COLLEGE-CHWS-138|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|YF2715|1 8-Dec-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.9689966895,0.4747197808,0 .0162028474|C,-1.0751799669,1.0997340015,1.387620682|C,0.3372660899,0. 9912483079,-0.6556228694|C,0.3373170057,2.5468505042,-0.6555581201|C,- 1.0751356278,2.4382911767,1.3876734975|H,1.2010568897,0.5996735399,-0. 1117640603|H,0.4027507059,0.6011757052,-1.6783771157|H,0.4028362316,2. 937004563,-1.6782790469|H,1.2011284519,2.9383228112,-0.1116583721|H,-1 .1452566147,0.4924102114,2.285019225|H,-1.1451729739,3.0455486015,2.28 51200909|C,-0.9689147501,3.0634073871,0.0163046709|C,-2.1363799801,2.5 460070437,-0.8609805264|C,-2.1364290036,0.992262963,-0.8610424148|O,-3 .4251322598,2.9129582131,-0.3756895702|O,-3.4252055765,0.6253554053,-0 .3757842473|C,-4.0439845014,1.7691535957,0.179422757|H,-0.9878200894,4 .1559776246,0.0503714173|H,-0.9879701597,-0.6178519545,0.05018277|H,-2 .0383195582,0.5826210688,-1.8738439799|H,-2.038247321,2.9557229335,-1. 8737499285|H,-5.1047057289,1.769199125,-0.1001179372|H,-3.9429928933,1 .7691055714,1.2748042309||Version=EM64W-G09RevD.01|State=1-A|HF=-500.6 02493|RMSD=3.150e-009|RMSF=2.539e-005|Dipole=0.6616494,-0.0000229,0.03 64534|Quadrupole=-0.6475263,-1.3536882,2.0012146,0.0000385,-1.5011189, -0.0000915|PG=C01 [X(C9H12O2)]||@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 14 minutes 39.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 17:48:51 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9689966895,0.4747197808,0.0162028474 C,0,-1.0751799669,1.0997340015,1.387620682 C,0,0.3372660899,0.9912483079,-0.6556228694 C,0,0.3373170057,2.5468505042,-0.6555581201 C,0,-1.0751356278,2.4382911767,1.3876734975 H,0,1.2010568897,0.5996735399,-0.1117640603 H,0,0.4027507059,0.6011757052,-1.6783771157 H,0,0.4028362316,2.937004563,-1.6782790469 H,0,1.2011284519,2.9383228112,-0.1116583721 H,0,-1.1452566147,0.4924102114,2.285019225 H,0,-1.1451729739,3.0455486015,2.2851200909 C,0,-0.9689147501,3.0634073871,0.0163046709 C,0,-2.1363799801,2.5460070437,-0.8609805264 C,0,-2.1364290036,0.992262963,-0.8610424148 O,0,-3.4251322598,2.9129582131,-0.3756895702 O,0,-3.4252055765,0.6253554053,-0.3757842473 C,0,-4.0439845014,1.7691535957,0.179422757 H,0,-0.9878200894,4.1559776246,0.0503714173 H,0,-0.9879701597,-0.6178519545,0.05018277 H,0,-2.0383195582,0.5826210688,-1.8738439799 H,0,-2.038247321,2.9557229335,-1.8737499285 H,0,-5.1047057289,1.769199125,-0.1001179372 H,0,-3.9429928933,1.7691055714,1.2748042309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5571 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5493 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3386 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0859 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5556 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0966 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0966 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.5571 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.5109 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.5493 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0933 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.5537 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4251 calculate D2E/DX2 analytically ! ! R19 R(13,21) 1.0969 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.4251 calculate D2E/DX2 analytically ! ! R21 R(14,20) 1.0969 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.414 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.414 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.0969 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.1 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2627 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 108.8333 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 112.5808 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 106.0829 calculate D2E/DX2 analytically ! ! A5 A(3,1,19) 111.0689 calculate D2E/DX2 analytically ! ! A6 A(14,1,19) 109.777 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 114.4384 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 121.5559 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 124.0057 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 109.3744 calculate D2E/DX2 analytically ! ! A11 A(1,3,6) 109.2309 calculate D2E/DX2 analytically ! ! A12 A(1,3,7) 109.5432 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 110.9848 calculate D2E/DX2 analytically ! ! A14 A(4,3,7) 110.8398 calculate D2E/DX2 analytically ! ! A15 A(6,3,7) 106.8209 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 110.8399 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 110.9848 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 109.3744 calculate D2E/DX2 analytically ! ! A19 A(8,4,9) 106.821 calculate D2E/DX2 analytically ! ! A20 A(8,4,12) 109.5434 calculate D2E/DX2 analytically ! ! A21 A(9,4,12) 109.2307 calculate D2E/DX2 analytically ! ! A22 A(2,5,11) 124.0057 calculate D2E/DX2 analytically ! ! A23 A(2,5,12) 114.4384 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 121.5559 calculate D2E/DX2 analytically ! ! A25 A(4,12,5) 108.2625 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 106.0831 calculate D2E/DX2 analytically ! ! A27 A(4,12,18) 111.0689 calculate D2E/DX2 analytically ! ! A28 A(5,12,13) 108.8333 calculate D2E/DX2 analytically ! ! A29 A(5,12,18) 112.5808 calculate D2E/DX2 analytically ! ! A30 A(13,12,18) 109.777 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 109.5121 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 113.7421 calculate D2E/DX2 analytically ! ! A33 A(12,13,21) 109.3089 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 104.9199 calculate D2E/DX2 analytically ! ! A35 A(14,13,21) 111.9308 calculate D2E/DX2 analytically ! ! A36 A(15,13,21) 107.4052 calculate D2E/DX2 analytically ! ! A37 A(1,14,13) 109.512 calculate D2E/DX2 analytically ! ! A38 A(1,14,16) 113.7422 calculate D2E/DX2 analytically ! ! A39 A(1,14,20) 109.3088 calculate D2E/DX2 analytically ! ! A40 A(13,14,16) 104.9198 calculate D2E/DX2 analytically ! ! A41 A(13,14,20) 111.9308 calculate D2E/DX2 analytically ! ! A42 A(16,14,20) 107.4052 calculate D2E/DX2 analytically ! ! A43 A(13,15,17) 108.7339 calculate D2E/DX2 analytically ! ! A44 A(14,16,17) 108.7339 calculate D2E/DX2 analytically ! ! A45 A(15,17,16) 107.9787 calculate D2E/DX2 analytically ! ! A46 A(15,17,22) 108.8524 calculate D2E/DX2 analytically ! ! A47 A(15,17,23) 110.5349 calculate D2E/DX2 analytically ! ! A48 A(16,17,22) 108.8524 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 110.5349 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 110.0316 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 57.7459 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,10) -122.2886 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -57.1378 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,10) 122.8277 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,5) -179.0774 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,10) 0.8881 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) -54.7001 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,6) 66.9497 calculate D2E/DX2 analytically ! ! D9 D(2,1,3,7) -176.3677 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,4) 61.9748 calculate D2E/DX2 analytically ! ! D11 D(14,1,3,6) -176.3755 calculate D2E/DX2 analytically ! ! D12 D(14,1,3,7) -59.6929 calculate D2E/DX2 analytically ! ! D13 D(19,1,3,4) -178.787 calculate D2E/DX2 analytically ! ! D14 D(19,1,3,6) -57.1373 calculate D2E/DX2 analytically ! ! D15 D(19,1,3,7) 59.5453 calculate D2E/DX2 analytically ! ! D16 D(2,1,14,13) 54.2245 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,16) -62.7937 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,20) 177.1818 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,13) -62.0661 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -179.0842 calculate D2E/DX2 analytically ! ! D21 D(3,1,14,20) 60.8912 calculate D2E/DX2 analytically ! ! D22 D(19,1,14,13) 177.851 calculate D2E/DX2 analytically ! ! D23 D(19,1,14,16) 60.8329 calculate D2E/DX2 analytically ! ! D24 D(19,1,14,20) -59.1917 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,11) 179.9645 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,12) 0.0002 calculate D2E/DX2 analytically ! ! D27 D(10,2,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(10,2,5,12) -179.9644 calculate D2E/DX2 analytically ! ! D29 D(1,3,4,8) -120.8831 calculate D2E/DX2 analytically ! ! D30 D(1,3,4,9) 120.5855 calculate D2E/DX2 analytically ! ! D31 D(1,3,4,12) -0.0003 calculate D2E/DX2 analytically ! ! D32 D(6,3,4,8) 118.5309 calculate D2E/DX2 analytically ! ! D33 D(6,3,4,9) -0.0005 calculate D2E/DX2 analytically ! ! D34 D(6,3,4,12) -120.5863 calculate D2E/DX2 analytically ! ! D35 D(7,3,4,8) -0.0005 calculate D2E/DX2 analytically ! ! D36 D(7,3,4,9) -118.5319 calculate D2E/DX2 analytically ! ! D37 D(7,3,4,12) 120.8824 calculate D2E/DX2 analytically ! ! D38 D(3,4,12,5) 54.7005 calculate D2E/DX2 analytically ! ! D39 D(3,4,12,13) -61.9744 calculate D2E/DX2 analytically ! ! D40 D(3,4,12,18) 178.7873 calculate D2E/DX2 analytically ! ! D41 D(8,4,12,5) 176.3683 calculate D2E/DX2 analytically ! ! D42 D(8,4,12,13) 59.6934 calculate D2E/DX2 analytically ! ! D43 D(8,4,12,18) -59.5449 calculate D2E/DX2 analytically ! ! D44 D(9,4,12,5) -66.9491 calculate D2E/DX2 analytically ! ! D45 D(9,4,12,13) 176.3761 calculate D2E/DX2 analytically ! ! D46 D(9,4,12,18) 57.1378 calculate D2E/DX2 analytically ! ! D47 D(2,5,12,4) -57.7462 calculate D2E/DX2 analytically ! ! D48 D(2,5,12,13) 57.1376 calculate D2E/DX2 analytically ! ! D49 D(2,5,12,18) 179.0772 calculate D2E/DX2 analytically ! ! D50 D(11,5,12,4) 122.2884 calculate D2E/DX2 analytically ! ! D51 D(11,5,12,13) -122.8278 calculate D2E/DX2 analytically ! ! D52 D(11,5,12,18) -0.8882 calculate D2E/DX2 analytically ! ! D53 D(4,12,13,14) 62.066 calculate D2E/DX2 analytically ! ! D54 D(4,12,13,15) 179.0841 calculate D2E/DX2 analytically ! ! D55 D(4,12,13,21) -60.8914 calculate D2E/DX2 analytically ! ! D56 D(5,12,13,14) -54.2245 calculate D2E/DX2 analytically ! ! D57 D(5,12,13,15) 62.7937 calculate D2E/DX2 analytically ! ! D58 D(5,12,13,21) -177.1818 calculate D2E/DX2 analytically ! ! D59 D(18,12,13,14) -177.851 calculate D2E/DX2 analytically ! ! D60 D(18,12,13,15) -60.8329 calculate D2E/DX2 analytically ! ! D61 D(18,12,13,21) 59.1916 calculate D2E/DX2 analytically ! ! D62 D(12,13,14,1) 0.0 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,16) 122.444 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,20) -121.3888 calculate D2E/DX2 analytically ! ! D65 D(15,13,14,1) -122.4438 calculate D2E/DX2 analytically ! ! D66 D(15,13,14,16) 0.0002 calculate D2E/DX2 analytically ! ! D67 D(15,13,14,20) 116.1673 calculate D2E/DX2 analytically ! ! D68 D(21,13,14,1) 121.389 calculate D2E/DX2 analytically ! ! D69 D(21,13,14,16) -116.167 calculate D2E/DX2 analytically ! ! D70 D(21,13,14,20) 0.0002 calculate D2E/DX2 analytically ! ! D71 D(12,13,15,17) -106.6465 calculate D2E/DX2 analytically ! ! D72 D(14,13,15,17) 13.011 calculate D2E/DX2 analytically ! ! D73 D(21,13,15,17) 132.259 calculate D2E/DX2 analytically ! ! D74 D(1,14,16,17) 106.6463 calculate D2E/DX2 analytically ! ! D75 D(13,14,16,17) -13.0113 calculate D2E/DX2 analytically ! ! D76 D(20,14,16,17) -132.2593 calculate D2E/DX2 analytically ! ! D77 D(13,15,17,16) -21.7171 calculate D2E/DX2 analytically ! ! D78 D(13,15,17,22) -139.737 calculate D2E/DX2 analytically ! ! D79 D(13,15,17,23) 99.3046 calculate D2E/DX2 analytically ! ! D80 D(14,16,17,15) 21.7172 calculate D2E/DX2 analytically ! ! D81 D(14,16,17,22) 139.7372 calculate D2E/DX2 analytically ! ! D82 D(14,16,17,23) -99.3045 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 -0.968997 0.474720 0.016203 2 6 0 -1.075180 1.099734 1.387621 3 6 0 0.337266 0.991248 -0.655623 4 6 0 0.337317 2.546851 -0.655558 5 6 0 -1.075136 2.438291 1.387673 6 1 0 1.201057 0.599674 -0.111764 7 1 0 0.402751 0.601176 -1.678377 8 1 0 0.402836 2.937005 -1.678279 9 1 0 1.201128 2.938323 -0.111658 10 1 0 -1.145257 0.492410 2.285019 11 1 0 -1.145173 3.045549 2.285120 12 6 0 -0.968915 3.063407 0.016305 13 6 0 -2.136380 2.546007 -0.860981 14 6 0 -2.136429 0.992263 -0.861042 15 8 0 -3.425132 2.912958 -0.375690 16 8 0 -3.425206 0.625355 -0.375784 17 6 0 -4.043985 1.769154 0.179423 18 1 0 -0.987820 4.155978 0.050371 19 1 0 -0.987970 -0.617852 0.050183 20 1 0 -2.038320 0.582621 -1.873844 21 1 0 -2.038247 2.955723 -1.873750 22 1 0 -5.104706 1.769199 -0.100118 23 1 0 -3.942993 1.769106 1.274804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510862 0.000000 3 C 1.557072 2.486286 0.000000 4 C 2.539969 2.874695 1.555602 0.000000 5 C 2.397459 1.338557 2.874695 2.486283 0.000000 6 H 2.177412 2.771186 1.093274 2.198467 3.287838 7 H 2.183869 3.439939 1.096572 2.199111 3.867791 8 H 3.288775 3.867795 2.199112 1.096572 3.439939 9 H 3.285595 3.287830 2.198466 1.093274 2.771174 10 H 2.275721 1.085853 3.330779 3.881462 2.143968 11 H 3.433393 2.143968 3.881462 3.330775 1.085853 12 C 2.588688 2.397460 2.539968 1.557072 1.510863 13 C 2.534258 2.876466 2.928886 2.482212 2.488832 14 C 1.549293 2.488832 2.482210 2.928888 2.876467 15 O 3.482986 3.452437 4.234026 3.790565 2.976112 16 O 2.491848 2.976114 3.790565 4.234028 3.452441 17 C 3.340322 3.274395 4.527449 4.527451 3.274397 18 H 3.681465 3.337138 3.502826 2.200821 2.178634 19 H 1.093265 2.178634 2.200822 3.502827 3.337138 20 H 2.174252 3.439796 2.700823 3.314524 3.874110 21 H 3.297059 3.874110 3.314522 2.700828 3.439797 22 H 4.335124 4.347255 5.525292 5.525293 4.347257 23 H 3.479104 2.947056 4.759436 4.759437 2.947059 6 7 8 9 10 6 H 0.000000 7 H 1.758287 0.000000 8 H 2.924764 2.335829 0.000000 9 H 2.338649 2.924769 1.758287 0.000000 10 H 3.355780 4.256368 4.907175 4.151153 0.000000 11 H 4.151163 4.907172 4.256365 3.355767 2.553138 12 C 3.285599 3.288768 2.183871 2.177409 3.433393 13 C 3.935483 3.301165 2.696011 3.443016 3.885473 14 C 3.443016 2.696001 3.301176 3.935482 3.336162 15 O 5.179051 4.657684 4.043595 4.633858 4.258668 16 O 4.633861 4.043585 4.657695 5.179049 3.506525 17 C 5.381722 4.958734 4.958744 5.381719 3.803450 18 H 4.179087 4.190331 2.531413 2.510066 4.294201 19 H 2.510067 2.531413 4.190337 4.179082 2.500383 20 H 3.687652 2.448954 3.397147 4.375917 4.254626 21 H 4.375918 3.397136 2.448969 3.687658 4.915354 22 H 6.413312 5.846987 5.846998 6.413309 4.795446 23 H 5.454484 5.382456 5.382464 5.454478 3.236945 11 12 13 14 15 11 H 0.000000 12 C 2.275722 0.000000 13 C 3.336163 1.549293 0.000000 14 C 3.885474 2.534259 1.553744 0.000000 15 O 3.506523 2.491846 1.425147 2.363344 0.000000 16 O 4.258673 3.482987 2.363343 1.425146 2.287603 17 C 3.803453 3.340322 2.307573 2.307573 1.414007 18 H 2.500383 1.093265 2.177558 3.486986 2.768956 19 H 4.294201 3.681465 3.486985 2.177558 4.311351 20 H 4.915354 3.297058 2.211423 1.096904 3.098094 21 H 4.254627 2.174253 1.096904 2.211423 2.041926 22 H 4.795449 4.335124 3.161218 3.161219 2.050632 23 H 3.236949 3.479106 2.903274 2.903274 2.073815 16 17 18 19 20 16 O 0.000000 17 C 1.414007 0.000000 18 H 4.311351 3.879913 0.000000 19 H 2.768958 3.879913 4.773830 0.000000 20 H 2.041926 3.105874 4.192258 2.499250 0.000000 21 H 3.098091 3.105873 2.499250 4.192259 2.373102 22 H 2.050632 1.096938 4.761103 4.761104 3.735880 23 H 2.073815 1.100027 3.991170 3.991168 3.866460 21 22 23 21 H 0.000000 22 H 3.735877 0.000000 23 H 3.866460 1.799997 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 0.731120 -1.294344 0.107899 2 6 0 0.630761 -0.669275 1.479731 3 6 0 2.034493 -0.777803 -0.569507 4 6 0 2.034495 0.777799 -0.569508 5 6 0 0.630764 0.669282 1.479727 6 1 0 2.900605 -1.169328 -0.029317 7 1 0 2.095632 -1.167917 -1.592515 8 1 0 2.095645 1.167912 -1.592515 9 1 0 2.900604 1.169321 -0.029310 10 1 0 0.564527 -1.276563 2.377445 11 1 0 0.564531 1.276575 2.377438 12 6 0 0.731122 1.294344 0.107892 13 6 0 -0.440054 0.776870 -0.764390 14 6 0 -0.440055 -0.776874 -0.764386 15 8 0 -1.726739 1.143802 -0.273628 16 8 0 -1.726741 -1.143801 -0.273626 17 6 0 -2.343185 0.000001 0.284164 18 1 0 0.712328 2.386915 0.141993 19 1 0 0.712326 -2.386915 0.142006 20 1 0 -0.346249 -1.186556 -1.777579 21 1 0 -0.346250 1.186546 -1.777585 22 1 0 -3.405087 0.000002 0.009144 23 1 0 -2.237528 0.000003 1.379105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410126 1.1626817 1.0597019 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9903830952 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\631\yf631endo.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=329173426. 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) = -500.602493011 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.58D+01 3.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.97D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 53 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.72D-13 9.38D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 3.97D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27118 -10.23801 -10.23783 Alpha occ. eigenvalues -- -10.19247 -10.19244 -10.18912 -10.18894 -10.18236 Alpha occ. eigenvalues -- -10.18151 -1.07916 -0.98875 -0.86362 -0.75204 Alpha occ. eigenvalues -- -0.75105 -0.74240 -0.63939 -0.61370 -0.59422 Alpha occ. eigenvalues -- -0.59263 -0.52813 -0.49879 -0.49682 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43755 -0.42497 -0.40959 -0.39964 Alpha occ. eigenvalues -- -0.39236 -0.38012 -0.37732 -0.34884 -0.34463 Alpha occ. eigenvalues -- -0.32567 -0.30880 -0.30208 -0.26240 -0.25768 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01653 0.07618 0.09726 0.11680 0.12598 Alpha virt. eigenvalues -- 0.13929 0.14517 0.14535 0.16163 0.16320 Alpha virt. eigenvalues -- 0.16479 0.18386 0.18532 0.19499 0.20580 Alpha virt. eigenvalues -- 0.21100 0.22345 0.22814 0.23743 0.23951 Alpha virt. eigenvalues -- 0.25606 0.28251 0.31534 0.34348 0.40991 Alpha virt. eigenvalues -- 0.41252 0.47669 0.50452 0.52355 0.53029 Alpha virt. eigenvalues -- 0.53929 0.55577 0.55956 0.58072 0.59376 Alpha virt. eigenvalues -- 0.60287 0.61369 0.63373 0.63719 0.65147 Alpha virt. eigenvalues -- 0.67809 0.68372 0.69700 0.72238 0.74456 Alpha virt. eigenvalues -- 0.78935 0.79157 0.80505 0.80640 0.81950 Alpha virt. eigenvalues -- 0.82979 0.83537 0.83968 0.84307 0.85231 Alpha virt. eigenvalues -- 0.87130 0.87785 0.88197 0.90556 0.91704 Alpha virt. eigenvalues -- 0.93042 0.93923 0.95277 0.95799 0.99802 Alpha virt. eigenvalues -- 1.04394 1.07449 1.09902 1.12512 1.15947 Alpha virt. eigenvalues -- 1.18571 1.20358 1.24453 1.25181 1.28708 Alpha virt. eigenvalues -- 1.36654 1.37521 1.43006 1.45284 1.46487 Alpha virt. eigenvalues -- 1.52169 1.52180 1.61263 1.61897 1.63151 Alpha virt. eigenvalues -- 1.63750 1.64348 1.68291 1.70679 1.71446 Alpha virt. eigenvalues -- 1.74745 1.76993 1.77654 1.79041 1.83582 Alpha virt. eigenvalues -- 1.86622 1.87977 1.89607 1.89937 1.92393 Alpha virt. eigenvalues -- 1.95562 1.96106 1.96213 1.97199 1.97362 Alpha virt. eigenvalues -- 2.00423 2.01762 2.04343 2.04713 2.06656 Alpha virt. eigenvalues -- 2.09430 2.11720 2.12014 2.17460 2.19235 Alpha virt. eigenvalues -- 2.21709 2.23106 2.24030 2.27506 2.29315 Alpha virt. eigenvalues -- 2.31992 2.34470 2.35503 2.35718 2.37538 Alpha virt. eigenvalues -- 2.40450 2.41225 2.44528 2.44856 2.47514 Alpha virt. eigenvalues -- 2.48834 2.48936 2.52983 2.55295 2.55306 Alpha virt. eigenvalues -- 2.58023 2.59799 2.60383 2.62418 2.63495 Alpha virt. eigenvalues -- 2.64537 2.66931 2.71443 2.72969 2.73638 Alpha virt. eigenvalues -- 2.76349 2.77594 2.78017 2.79168 2.80527 Alpha virt. eigenvalues -- 2.83740 2.83792 2.89846 2.91975 2.92612 Alpha virt. eigenvalues -- 2.94271 2.96851 3.01813 3.02578 3.09963 Alpha virt. eigenvalues -- 3.23781 3.24197 3.26786 3.28066 3.32415 Alpha virt. eigenvalues -- 3.36585 3.40750 3.42087 3.43590 3.43805 Alpha virt. eigenvalues -- 3.46298 3.54864 3.68317 4.06980 4.30854 Alpha virt. eigenvalues -- 4.32063 4.40417 4.46228 4.56298 4.61652 Alpha virt. eigenvalues -- 4.71134 4.78724 4.85253 5.18243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048920 0.359010 0.328229 -0.045521 -0.048447 -0.025167 2 C 0.359010 4.897300 -0.032250 -0.030044 0.656918 -0.004839 3 C 0.328229 -0.032250 5.002839 0.353450 -0.030044 0.375630 4 C -0.045521 -0.030044 0.353450 5.002839 -0.032250 -0.030842 5 C -0.048447 0.656918 -0.030044 -0.032250 4.897301 0.002201 6 H -0.025167 -0.004839 0.375630 -0.030842 0.002201 0.620853 7 H -0.035406 0.005070 0.369313 -0.032464 0.001049 -0.037594 8 H 0.001110 0.001049 -0.032464 0.369313 0.005070 0.004505 9 H 0.001554 0.002201 -0.030842 0.375630 -0.004839 -0.011500 10 H -0.041205 0.378766 0.002771 -0.000059 -0.045778 0.000564 11 H 0.005272 -0.045778 -0.000059 0.002771 0.378766 -0.000010 12 C 0.006709 -0.048447 -0.045521 0.328229 0.359010 0.001554 13 C -0.049707 -0.028178 -0.015515 -0.034679 -0.028221 0.000255 14 C 0.340971 -0.028221 -0.034679 -0.015515 -0.028178 0.003676 15 O 0.000159 -0.000904 0.000232 0.002763 0.005529 0.000002 16 O -0.050365 0.005529 0.002762 0.000232 -0.000904 -0.000066 17 C 0.000200 0.000881 -0.000023 -0.000023 0.000881 0.000002 18 H 0.000027 0.006468 0.005417 -0.035505 -0.036536 -0.000139 19 H 0.379796 -0.036536 -0.035505 0.005417 0.006468 -0.003026 20 H -0.063469 0.005932 -0.001054 0.000629 0.000918 -0.000221 21 H 0.002702 0.000918 0.000629 -0.001054 0.005932 0.000021 22 H -0.000425 0.000355 0.000014 0.000014 0.000355 0.000000 23 H 0.002628 0.001415 -0.000089 -0.000089 0.001415 0.000001 7 8 9 10 11 12 1 C -0.035406 0.001110 0.001554 -0.041205 0.005272 0.006709 2 C 0.005070 0.001049 0.002201 0.378766 -0.045778 -0.048447 3 C 0.369313 -0.032464 -0.030842 0.002771 -0.000059 -0.045521 4 C -0.032464 0.369313 0.375630 -0.000059 0.002771 0.328229 5 C 0.001049 0.005070 -0.004839 -0.045778 0.378766 0.359010 6 H -0.037594 0.004505 -0.011500 0.000564 -0.000010 0.001554 7 H 0.641251 -0.010266 0.004505 -0.000182 0.000019 0.001110 8 H -0.010266 0.641250 -0.037594 0.000019 -0.000182 -0.035406 9 H 0.004505 -0.037594 0.620854 -0.000010 0.000564 -0.025167 10 H -0.000182 0.000019 -0.000010 0.624987 -0.007262 0.005272 11 H 0.000019 -0.000182 0.000564 -0.007262 0.624987 -0.041205 12 C 0.001110 -0.035406 -0.025167 0.005272 -0.041205 5.048920 13 C 0.001464 -0.006181 0.003676 0.000113 0.002052 0.340971 14 C -0.006181 0.001464 0.000255 0.002052 0.000113 -0.049707 15 O 0.000001 0.000072 -0.000066 -0.000026 0.000161 -0.050365 16 O 0.000072 0.000001 0.000002 0.000161 -0.000026 0.000159 17 C -0.000009 -0.000009 0.000002 -0.000091 -0.000091 0.000200 18 H -0.000165 -0.002121 -0.003026 -0.000142 -0.006249 0.379796 19 H -0.002121 -0.000165 -0.000139 -0.006249 -0.000142 0.000027 20 H 0.006516 -0.000434 0.000021 -0.000182 0.000019 0.002702 21 H -0.000434 0.006516 -0.000221 0.000019 -0.000182 -0.063469 22 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 -0.000425 23 H -0.000003 -0.000003 0.000001 0.000339 0.000339 0.002628 13 14 15 16 17 18 1 C -0.049707 0.340971 0.000159 -0.050365 0.000200 0.000027 2 C -0.028178 -0.028221 -0.000904 0.005529 0.000881 0.006468 3 C -0.015515 -0.034679 0.000232 0.002762 -0.000023 0.005417 4 C -0.034679 -0.015515 0.002763 0.000232 -0.000023 -0.035505 5 C -0.028221 -0.028178 0.005529 -0.000904 0.000881 -0.036536 6 H 0.000255 0.003676 0.000002 -0.000066 0.000002 -0.000139 7 H 0.001464 -0.006181 0.000001 0.000072 -0.000009 -0.000165 8 H -0.006181 0.001464 0.000072 0.000001 -0.000009 -0.002121 9 H 0.003676 0.000255 -0.000066 0.000002 0.000002 -0.003026 10 H 0.000113 0.002052 -0.000026 0.000161 -0.000091 -0.000142 11 H 0.002052 0.000113 0.000161 -0.000026 -0.000091 -0.006249 12 C 0.340971 -0.049707 -0.050365 0.000159 0.000200 0.379796 13 C 4.845946 0.329725 0.238323 -0.035063 -0.057664 -0.036909 14 C 0.329725 4.845946 -0.035063 0.238323 -0.057664 0.005618 15 O 0.238323 -0.035063 8.269499 -0.049111 0.263903 0.000292 16 O -0.035063 0.238323 -0.049111 8.269498 0.263903 -0.000067 17 C -0.057664 -0.057664 0.263903 0.263903 4.519520 -0.000354 18 H -0.036909 0.005618 0.000292 -0.000067 -0.000354 0.639441 19 H 0.005618 -0.036909 -0.000067 0.000292 -0.000354 0.000000 20 H -0.034666 0.376233 0.002283 -0.040463 0.006046 -0.000200 21 H 0.376233 -0.034666 -0.040463 0.002283 0.006046 -0.004412 22 H 0.003091 0.003091 -0.033436 -0.033436 0.374326 -0.000004 23 H 0.001035 0.001035 -0.049443 -0.049443 0.368769 0.000095 19 20 21 22 23 1 C 0.379796 -0.063469 0.002702 -0.000425 0.002628 2 C -0.036536 0.005932 0.000918 0.000355 0.001415 3 C -0.035505 -0.001054 0.000629 0.000014 -0.000089 4 C 0.005417 0.000629 -0.001054 0.000014 -0.000089 5 C 0.006468 0.000918 0.005932 0.000355 0.001415 6 H -0.003026 -0.000221 0.000021 0.000000 0.000001 7 H -0.002121 0.006516 -0.000434 0.000000 -0.000003 8 H -0.000165 -0.000434 0.006516 0.000000 -0.000003 9 H -0.000139 0.000021 -0.000221 0.000000 0.000001 10 H -0.006249 -0.000182 0.000019 -0.000003 0.000339 11 H -0.000142 0.000019 -0.000182 -0.000003 0.000339 12 C 0.000027 0.002702 -0.063469 -0.000425 0.002628 13 C 0.005618 -0.034666 0.376233 0.003091 0.001035 14 C -0.036909 0.376233 -0.034666 0.003091 0.001035 15 O -0.000067 0.002283 -0.040463 -0.033436 -0.049443 16 O 0.000292 -0.040463 0.002283 -0.033436 -0.049443 17 C -0.000354 0.006046 0.006046 0.374326 0.368769 18 H 0.000000 -0.000200 -0.004412 -0.000004 0.000095 19 H 0.639441 -0.004412 -0.000200 -0.000004 0.000095 20 H -0.004412 0.658281 -0.006521 0.000239 -0.000524 21 H -0.000200 -0.006521 0.658281 0.000239 -0.000524 22 H -0.000004 0.000239 0.000239 0.660505 -0.071396 23 H 0.000095 -0.000524 -0.000524 -0.071396 0.704828 Mulliken charges: 1 1 C -0.117574 2 C -0.066614 3 C -0.183242 4 C -0.183242 5 C -0.066614 6 H 0.104139 7 H 0.094456 8 H 0.094456 9 H 0.104139 10 H 0.086124 11 H 0.086124 12 C -0.117574 13 C 0.178282 14 C 0.178282 15 O -0.524272 16 O -0.524272 17 C 0.311604 18 H 0.088675 19 H 0.088675 20 H 0.092329 21 H 0.092329 22 H 0.096903 23 H 0.086889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028899 2 C 0.019511 3 C 0.015352 4 C 0.015352 5 C 0.019510 12 C -0.028899 13 C 0.270610 14 C 0.270611 15 O -0.524272 16 O -0.524272 17 C 0.495396 APT charges: 1 1 C 0.046963 2 C -0.037391 3 C 0.088324 4 C 0.088323 5 C -0.037391 6 H -0.039219 7 H -0.041041 8 H -0.041041 9 H -0.039219 10 H 0.013513 11 H 0.013513 12 C 0.046964 13 C 0.431624 14 C 0.431625 15 O -0.686340 16 O -0.686341 17 C 0.831810 18 H -0.040727 19 H -0.040727 20 H -0.068002 21 H -0.068002 22 H -0.077306 23 H -0.089913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006236 2 C -0.023877 3 C 0.008064 4 C 0.008064 5 C -0.023878 12 C 0.006237 13 C 0.363622 14 C 0.363623 15 O -0.686340 16 O -0.686341 17 C 0.664591 Electronic spatial extent (au): = 1342.6335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6821 Y= 0.0000 Z= 0.0855 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8163 YY= -66.7489 ZZ= -62.2193 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8881 YY= -1.8208 ZZ= 2.7088 XY= 0.0000 XZ= -2.0038 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2603 YYY= 0.0000 ZZZ= -1.3467 XYY= 6.8254 XXY= 0.0000 XXZ= 3.2520 XZZ= -5.0513 YZZ= 0.0000 YYZ= 1.5597 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.6981 YYYY= -445.9447 ZZZZ= -350.4342 XXXY= -0.0002 XXXZ= -5.8968 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2560 ZZZY= 0.0000 XXYY= -250.0866 XXZZ= -222.9235 YYZZ= -128.8366 XXYZ= 0.0000 YYXZ= 0.7191 ZZXY= 0.0000 N-N= 6.749903830952D+02 E-N=-2.515275537671D+03 KE= 4.960501309889D+02 Exact polarizability: 92.519 0.000 88.038 -4.592 0.000 85.805 Approx polarizability: 122.969 0.000 143.902 -5.987 0.000 127.401 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 --- -5.7533 -0.0010 -0.0008 -0.0008 8.9659 9.7637 Low frequencies --- 81.6780 182.0214 221.3635 Diagonal vibrational polarizability: 11.7440673 3.6671602 7.3559705 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 -- 81.6778 182.0163 221.3631 Red. masses -- 4.7960 2.3122 1.8428 Frc consts -- 0.0189 0.0451 0.0532 IR Inten -- 0.0605 6.1237 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.07 0.03 0.00 0.02 0.00 -0.01 -0.04 2 6 -0.06 0.12 0.03 0.07 0.00 0.02 -0.03 -0.07 -0.02 3 6 0.00 -0.07 0.11 -0.01 0.00 -0.05 0.08 0.00 0.13 4 6 0.00 -0.07 -0.11 -0.01 0.00 -0.05 -0.08 0.00 -0.13 5 6 0.06 0.12 -0.03 0.07 0.00 0.02 0.03 -0.07 0.02 6 1 -0.05 0.00 0.25 0.02 0.00 -0.09 -0.01 0.19 0.42 7 1 0.10 -0.22 0.17 -0.06 0.00 -0.05 0.38 -0.17 0.22 8 1 -0.10 -0.22 -0.17 -0.06 0.00 -0.05 -0.38 -0.17 -0.22 9 1 0.05 0.00 -0.25 0.02 0.00 -0.09 0.01 0.19 -0.42 10 1 -0.10 0.17 0.07 0.10 0.00 0.02 -0.04 -0.09 -0.04 11 1 0.10 0.17 -0.07 0.10 0.00 0.02 0.04 -0.09 0.04 12 6 0.06 0.03 -0.07 0.03 0.00 0.02 0.00 -0.01 0.04 13 6 -0.03 0.04 0.05 0.00 0.00 0.05 -0.01 0.04 0.02 14 6 0.03 0.04 -0.05 0.00 0.00 0.05 0.01 0.04 -0.02 15 8 0.04 -0.03 0.28 0.02 0.02 0.07 -0.03 0.02 -0.05 16 8 -0.04 -0.03 -0.28 0.02 -0.02 0.07 0.03 0.02 0.05 17 6 0.00 -0.15 0.00 -0.19 0.00 -0.21 0.00 0.03 0.00 18 1 0.12 0.04 -0.13 0.03 0.00 0.02 0.01 -0.01 0.08 19 1 -0.12 0.04 0.13 0.03 0.00 0.02 -0.01 -0.01 -0.08 20 1 0.18 0.10 -0.05 0.00 0.02 0.04 -0.03 0.06 -0.03 21 1 -0.18 0.10 0.05 0.00 -0.02 0.04 0.03 0.06 0.03 22 1 0.00 -0.06 0.00 -0.09 0.00 -0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.63 0.00 -0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.5796 340.8184 349.3585 Red. masses -- 4.2668 4.5494 2.4978 Frc consts -- 0.1257 0.3114 0.1796 IR Inten -- 6.0028 0.1453 0.9582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.11 0.06 -0.05 0.04 -0.03 0.00 -0.07 2 6 0.20 0.00 0.12 0.04 -0.06 0.03 0.12 0.00 -0.07 3 6 -0.09 0.00 -0.04 0.04 0.16 0.04 0.09 0.00 0.13 4 6 -0.09 0.00 -0.04 -0.04 0.16 -0.04 0.09 0.00 0.13 5 6 0.20 0.00 0.12 -0.04 -0.06 -0.03 0.12 0.00 -0.07 6 1 -0.02 0.00 -0.14 0.04 0.26 0.12 -0.05 0.00 0.35 7 1 -0.21 0.00 -0.04 0.16 0.12 0.06 0.34 0.00 0.15 8 1 -0.21 0.00 -0.04 -0.16 0.12 -0.06 0.34 0.00 0.15 9 1 -0.02 0.00 -0.14 -0.04 0.26 -0.12 -0.05 0.00 0.35 10 1 0.44 0.00 0.14 0.09 -0.03 0.05 0.37 0.00 -0.05 11 1 0.44 0.00 0.14 -0.09 -0.03 -0.05 0.37 0.00 -0.05 12 6 -0.02 0.00 0.11 -0.06 -0.05 -0.04 -0.03 0.00 -0.07 13 6 0.00 0.00 0.06 0.06 -0.18 -0.05 -0.08 -0.01 -0.04 14 6 0.00 0.00 0.06 -0.06 -0.18 0.05 -0.08 0.01 -0.04 15 8 -0.10 -0.02 -0.20 0.21 0.04 0.10 -0.07 0.00 0.01 16 8 -0.10 0.02 -0.20 -0.21 0.04 -0.10 -0.07 0.00 0.01 17 6 0.01 0.00 -0.03 0.00 0.12 0.00 -0.08 0.00 0.01 18 1 -0.02 0.00 0.12 -0.29 -0.06 -0.03 -0.04 0.00 -0.08 19 1 -0.02 0.00 0.12 0.29 -0.06 0.03 -0.04 0.00 -0.08 20 1 0.14 0.01 0.07 -0.05 -0.27 0.09 -0.12 0.00 -0.04 21 1 0.14 -0.01 0.07 0.05 -0.27 -0.09 -0.12 0.00 -0.04 22 1 -0.04 0.00 0.20 0.00 0.32 0.00 -0.08 0.00 0.02 23 1 0.26 0.00 -0.06 0.00 0.02 0.00 -0.07 0.00 0.02 7 8 9 A A A Frequencies -- 408.1499 482.9103 567.7055 Red. masses -- 4.3937 3.6622 4.1668 Frc consts -- 0.4312 0.5032 0.7912 IR Inten -- 0.3880 1.3641 1.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.05 0.15 0.02 0.01 -0.03 0.05 -0.16 2 6 0.26 -0.03 0.05 -0.03 0.00 0.00 0.14 0.16 -0.14 3 6 0.09 -0.12 -0.01 0.19 0.01 -0.07 0.04 -0.08 -0.05 4 6 -0.09 -0.12 0.01 0.19 -0.01 -0.07 -0.04 -0.08 0.05 5 6 -0.26 -0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 0.14 6 1 0.15 -0.06 -0.06 0.18 -0.02 -0.08 -0.10 -0.07 0.19 7 1 0.04 -0.12 -0.02 0.14 -0.02 -0.06 0.30 -0.09 -0.03 8 1 -0.04 -0.12 0.02 0.14 0.02 -0.06 -0.30 -0.09 0.03 9 1 -0.15 -0.06 0.06 0.18 0.02 -0.08 0.10 -0.07 -0.19 10 1 0.52 0.00 0.09 -0.49 0.00 -0.03 0.30 0.03 -0.22 11 1 -0.52 0.00 -0.09 -0.49 0.00 -0.03 -0.30 0.03 0.22 12 6 -0.13 -0.05 -0.05 0.15 -0.02 0.01 0.03 0.05 0.16 13 6 -0.08 0.06 -0.05 -0.03 0.00 0.10 0.09 -0.04 0.08 14 6 0.08 0.06 0.05 -0.03 0.00 0.10 -0.09 -0.04 -0.08 15 8 -0.05 0.10 0.06 -0.16 -0.01 -0.05 0.10 -0.07 -0.03 16 8 0.05 0.10 -0.06 -0.16 0.01 -0.05 -0.10 -0.07 0.03 17 6 0.00 0.04 0.00 -0.12 0.00 0.04 0.00 0.00 0.00 18 1 -0.01 -0.05 -0.04 0.22 -0.01 0.01 0.06 0.06 -0.05 19 1 0.01 -0.05 0.04 0.22 0.01 0.01 -0.06 0.06 0.05 20 1 0.15 0.04 0.06 -0.04 0.04 0.09 -0.21 0.03 -0.12 21 1 -0.15 0.04 -0.06 -0.04 -0.04 0.09 0.21 0.03 0.12 22 1 0.00 -0.02 0.00 -0.14 0.00 0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 640.7495 652.2750 734.2314 Red. masses -- 5.7651 4.1184 1.7778 Frc consts -- 1.3945 1.0324 0.5647 IR Inten -- 1.0391 0.0456 36.6873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.30 0.00 0.15 -0.07 -0.03 -0.01 -0.03 0.01 2 6 -0.04 0.01 0.23 -0.16 0.10 -0.07 -0.13 0.00 -0.03 3 6 0.12 0.04 -0.07 0.17 -0.08 -0.08 0.07 -0.01 -0.03 4 6 0.12 -0.04 -0.07 -0.17 -0.08 0.08 0.07 0.01 -0.03 5 6 -0.04 -0.01 0.23 0.16 0.10 0.07 -0.13 0.00 -0.03 6 1 0.09 -0.09 -0.11 0.28 0.01 -0.19 0.10 -0.07 -0.11 7 1 -0.04 -0.03 -0.05 0.11 0.02 -0.12 -0.03 0.02 -0.05 8 1 -0.04 0.03 -0.05 -0.11 0.02 0.12 -0.03 -0.02 -0.05 9 1 0.09 0.09 -0.11 -0.28 0.01 0.19 0.10 0.07 -0.11 10 1 0.22 -0.22 0.10 -0.38 0.09 -0.10 0.65 0.03 0.05 11 1 0.22 0.22 0.10 0.38 0.09 0.10 0.65 -0.03 0.05 12 6 -0.02 -0.30 0.00 -0.15 -0.07 0.03 -0.01 0.03 0.01 13 6 -0.08 -0.05 -0.19 -0.06 -0.09 0.06 0.04 -0.01 0.05 14 6 -0.08 0.05 -0.19 0.06 -0.09 -0.06 0.04 0.01 0.05 15 8 0.01 0.01 0.03 -0.04 0.07 0.03 0.00 -0.06 -0.01 16 8 0.01 -0.01 0.03 0.04 0.07 -0.03 0.00 0.06 -0.01 17 6 0.00 0.00 0.01 0.00 0.08 0.00 -0.03 0.00 0.03 18 1 -0.06 -0.30 -0.04 -0.13 -0.06 -0.16 -0.02 0.03 0.01 19 1 -0.06 0.30 -0.04 0.13 -0.06 0.16 -0.02 -0.03 0.01 20 1 -0.07 -0.17 -0.10 0.00 -0.05 -0.08 0.01 0.05 0.03 21 1 -0.07 0.17 -0.10 0.00 -0.05 0.08 0.01 -0.05 0.03 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 0.04 0.00 -0.06 0.00 0.03 13 14 15 A A A Frequencies -- 743.5058 788.6935 811.4986 Red. masses -- 6.5947 2.0859 4.7984 Frc consts -- 2.1479 0.7645 1.8617 IR Inten -- 4.6885 4.7107 6.4227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.02 0.05 -0.09 0.05 0.06 0.04 0.03 2 6 -0.08 0.00 0.01 0.02 0.00 0.00 -0.05 -0.04 0.08 3 6 0.06 0.00 -0.02 0.02 -0.02 0.08 0.17 -0.05 -0.05 4 6 0.06 0.00 -0.02 0.02 0.02 0.08 -0.17 -0.05 0.05 5 6 -0.08 0.00 0.01 0.02 0.00 0.00 0.05 -0.04 -0.08 6 1 0.09 -0.03 -0.08 0.18 -0.21 -0.32 0.30 0.05 -0.18 7 1 0.00 0.01 -0.03 -0.32 0.25 -0.05 0.06 0.03 -0.09 8 1 0.00 -0.01 -0.03 -0.32 -0.25 -0.05 -0.06 0.03 0.09 9 1 0.09 0.03 -0.08 0.18 0.21 -0.32 -0.30 0.05 0.18 10 1 0.39 0.03 0.06 -0.03 0.06 0.05 -0.18 0.04 0.13 11 1 0.39 -0.03 0.06 -0.03 -0.06 0.05 0.18 0.04 -0.13 12 6 0.01 0.05 0.02 0.05 0.09 0.05 -0.06 0.04 -0.03 13 6 -0.07 0.14 0.03 -0.02 0.07 -0.14 0.03 0.20 -0.09 14 6 -0.07 -0.14 0.03 -0.02 -0.07 -0.14 -0.03 0.20 0.09 15 8 -0.05 0.38 0.03 -0.02 -0.03 0.02 0.18 -0.14 -0.04 16 8 -0.05 -0.38 0.03 -0.02 0.03 0.02 -0.18 -0.14 0.04 17 6 0.14 0.00 -0.12 -0.04 0.00 0.03 0.00 -0.03 0.00 18 1 0.12 0.06 0.08 0.09 0.09 0.10 0.21 0.05 0.10 19 1 0.12 -0.06 0.08 0.09 -0.09 0.10 -0.21 0.05 -0.10 20 1 0.00 -0.01 -0.02 -0.11 -0.22 -0.09 -0.06 0.23 0.09 21 1 0.00 0.01 -0.02 -0.11 0.22 -0.09 0.06 0.23 -0.09 22 1 0.11 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 0.39 0.00 -0.18 -0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 831.4353 857.5392 862.8936 Red. masses -- 2.2197 2.7238 2.1599 Frc consts -- 0.9041 1.1801 0.9476 IR Inten -- 0.2024 4.2615 9.2295 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 -0.02 -0.06 -0.15 0.01 0.11 0.03 0.00 2 6 0.00 0.01 -0.10 0.02 0.04 0.13 -0.04 0.00 -0.01 3 6 -0.02 0.08 0.11 0.03 0.05 -0.01 -0.10 0.14 0.00 4 6 -0.02 -0.08 0.11 -0.03 0.05 0.01 -0.10 -0.14 0.00 5 6 0.00 -0.01 -0.10 -0.02 0.04 -0.13 -0.04 0.00 -0.01 6 1 0.04 -0.24 -0.23 0.09 0.12 -0.06 -0.11 0.34 0.16 7 1 -0.36 0.35 -0.02 0.08 0.14 -0.04 0.07 -0.05 0.09 8 1 -0.36 -0.35 -0.02 -0.08 0.14 0.04 0.07 0.05 0.09 9 1 0.04 0.24 -0.23 -0.09 0.12 0.06 -0.11 -0.34 0.16 10 1 0.03 -0.03 -0.13 0.12 0.30 0.31 0.20 -0.03 -0.01 11 1 0.03 0.03 -0.13 -0.12 0.30 -0.31 0.20 0.03 -0.01 12 6 0.03 -0.12 -0.02 0.06 -0.15 -0.01 0.11 -0.03 0.00 13 6 0.00 -0.07 0.07 0.06 0.01 0.16 0.02 0.08 -0.03 14 6 0.00 0.07 0.07 -0.06 0.01 -0.16 0.02 -0.08 -0.03 15 8 0.00 0.03 -0.01 -0.03 -0.01 -0.02 -0.02 -0.02 0.00 16 8 0.00 -0.03 -0.01 0.03 -0.01 0.02 -0.02 0.02 0.00 17 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 0.00 0.02 18 1 0.06 -0.12 -0.12 0.06 -0.15 0.00 0.46 -0.03 0.01 19 1 0.06 0.12 -0.12 -0.06 -0.15 0.00 0.46 0.03 0.01 20 1 0.06 0.15 0.05 -0.14 0.23 -0.26 -0.02 -0.17 0.00 21 1 0.06 -0.15 0.05 0.14 0.23 0.26 -0.02 0.17 0.00 22 1 0.00 0.00 0.02 0.00 0.03 0.00 -0.02 0.00 0.00 23 1 0.06 0.00 -0.02 0.00 -0.01 0.00 -0.06 0.00 0.03 19 20 21 A A A Frequencies -- 912.8605 956.9832 973.8220 Red. masses -- 2.3523 2.3615 1.3530 Frc consts -- 1.1549 1.2742 0.7560 IR Inten -- 12.0919 0.0162 1.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 -0.03 0.02 -0.11 -0.13 -0.02 0.00 0.02 2 6 0.00 0.02 0.01 -0.01 -0.04 0.15 -0.11 0.00 -0.04 3 6 0.04 0.02 -0.12 -0.01 0.07 0.02 0.03 0.01 0.01 4 6 -0.04 0.02 0.12 -0.01 -0.07 0.02 -0.03 0.01 -0.01 5 6 0.00 0.02 -0.01 -0.01 0.04 0.15 0.11 0.00 0.04 6 1 -0.10 0.10 0.16 0.00 0.00 -0.06 0.08 0.02 -0.06 7 1 0.42 0.12 -0.13 0.07 0.30 -0.07 -0.04 0.03 0.00 8 1 -0.42 0.12 0.13 0.07 -0.30 -0.07 0.04 0.03 0.00 9 1 0.10 0.10 -0.16 0.00 0.00 -0.06 -0.08 0.02 0.06 10 1 -0.07 0.09 0.05 0.00 -0.04 0.17 0.68 -0.05 -0.01 11 1 0.07 0.09 -0.05 0.00 0.04 0.17 -0.68 -0.05 0.01 12 6 0.10 -0.06 0.03 0.02 0.11 -0.13 0.02 0.00 -0.02 13 6 0.00 0.00 -0.13 -0.02 -0.05 0.02 0.00 0.00 -0.01 14 6 0.00 0.00 0.13 -0.02 0.05 0.02 0.00 0.00 0.01 15 8 -0.02 0.06 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 16 8 0.02 0.06 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 17 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 18 1 0.26 -0.06 0.03 0.10 0.12 -0.41 0.07 0.00 -0.05 19 1 -0.26 -0.06 -0.03 0.10 -0.12 -0.41 -0.07 0.00 0.05 20 1 0.00 -0.17 0.20 -0.11 0.30 -0.10 0.00 -0.02 0.02 21 1 0.00 -0.17 -0.20 -0.11 -0.30 -0.10 0.00 -0.02 -0.02 22 1 0.00 -0.25 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 23 1 0.00 -0.06 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 994.0312 997.7225 1000.3710 Red. masses -- 3.1179 4.9051 2.1503 Frc consts -- 1.8152 2.8768 1.2679 IR Inten -- 52.4566 9.6657 3.0140 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.02 0.07 -0.01 -0.02 -0.09 -0.08 0.08 2 6 0.02 0.02 -0.06 -0.01 -0.01 0.02 0.06 0.01 -0.12 3 6 0.00 0.01 0.08 -0.07 -0.07 0.02 0.04 0.05 0.05 4 6 0.00 0.01 -0.08 -0.07 0.07 0.02 -0.04 0.05 -0.05 5 6 -0.02 0.02 0.06 -0.01 0.01 0.02 -0.06 0.01 0.12 6 1 0.13 0.00 -0.13 0.01 0.11 0.01 0.22 0.14 -0.17 7 1 -0.24 -0.02 0.08 -0.07 -0.17 0.05 -0.12 0.13 0.01 8 1 0.24 -0.02 -0.08 -0.07 0.17 0.05 0.12 0.13 -0.01 9 1 -0.13 0.00 0.13 0.01 -0.11 0.01 -0.22 0.14 0.17 10 1 -0.11 -0.04 -0.10 0.07 -0.04 0.00 -0.15 -0.17 -0.26 11 1 0.11 -0.04 0.10 0.07 0.04 0.00 0.15 -0.17 0.26 12 6 -0.05 -0.05 -0.02 0.07 0.01 -0.02 0.09 -0.08 -0.08 13 6 0.11 0.05 0.00 0.21 -0.13 -0.11 -0.01 0.02 -0.01 14 6 -0.11 0.05 0.00 0.21 0.13 -0.11 0.01 0.02 0.01 15 8 0.05 0.11 -0.04 -0.05 0.14 -0.01 -0.02 -0.03 0.01 16 8 -0.05 0.11 0.04 -0.05 -0.14 -0.01 0.02 -0.03 -0.01 17 6 0.00 -0.29 0.00 -0.26 0.00 0.20 0.00 0.07 0.00 18 1 -0.18 -0.05 -0.11 -0.17 0.00 -0.13 0.32 -0.07 -0.27 19 1 0.18 -0.05 0.11 -0.17 0.00 -0.13 -0.32 -0.07 0.27 20 1 -0.39 0.00 0.00 0.27 0.19 -0.13 0.12 0.05 0.01 21 1 0.39 0.00 0.00 0.27 -0.19 -0.13 -0.12 0.05 -0.01 22 1 0.00 -0.37 0.00 -0.28 0.00 0.25 0.00 0.10 0.00 23 1 0.00 -0.15 0.00 -0.18 0.00 0.18 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 1032.5841 1046.9929 1051.9001 Red. masses -- 3.9001 2.6765 2.4250 Frc consts -- 2.4501 1.7287 1.5809 IR Inten -- 0.7650 7.3122 8.9395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 0.05 0.15 0.00 0.02 -0.04 -0.04 0.12 2 6 0.04 -0.09 0.08 -0.03 0.00 -0.01 0.02 0.01 -0.05 3 6 0.14 -0.03 -0.01 -0.06 -0.13 0.04 0.05 0.15 -0.03 4 6 -0.14 -0.03 0.01 -0.06 0.13 0.04 0.05 -0.15 -0.03 5 6 -0.04 -0.09 -0.08 -0.03 0.00 -0.01 0.02 -0.01 -0.05 6 1 0.24 0.00 -0.15 0.06 0.07 0.00 0.21 0.45 -0.08 7 1 -0.05 0.01 -0.04 -0.17 -0.36 0.12 0.06 0.05 0.02 8 1 0.05 0.01 0.04 -0.17 0.36 0.12 0.06 -0.05 0.02 9 1 -0.24 0.00 0.15 0.06 -0.07 0.00 0.21 -0.45 -0.08 10 1 -0.06 -0.18 0.02 0.13 0.03 0.02 -0.04 0.25 0.10 11 1 0.06 -0.18 -0.02 0.13 -0.03 0.02 -0.04 -0.25 0.10 12 6 0.10 0.21 -0.05 0.15 0.00 0.02 -0.04 0.04 0.12 13 6 0.10 -0.11 0.10 -0.13 -0.10 -0.02 -0.05 -0.11 -0.05 14 6 -0.10 -0.11 -0.10 -0.13 0.10 -0.02 -0.05 0.11 -0.05 15 8 -0.04 0.05 0.01 0.02 -0.02 0.00 0.02 0.02 0.00 16 8 0.04 0.05 -0.01 0.02 0.02 0.00 0.02 -0.02 0.00 17 6 0.00 -0.02 0.00 0.05 0.00 -0.06 -0.01 0.00 0.00 18 1 0.26 0.22 -0.14 0.14 0.00 0.06 -0.16 0.04 0.12 19 1 -0.26 0.22 0.14 0.14 0.00 0.06 -0.16 -0.04 0.12 20 1 -0.11 -0.27 -0.04 -0.20 0.36 -0.13 0.02 0.21 -0.09 21 1 0.11 -0.27 0.04 -0.20 -0.36 -0.13 0.02 -0.21 -0.09 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 0.05 23 1 0.00 -0.07 0.00 0.13 0.00 -0.07 0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1105.9630 1109.2683 1136.1859 Red. masses -- 6.0929 1.7922 2.6194 Frc consts -- 4.3909 1.2993 1.9923 IR Inten -- 17.6556 0.0215 155.5262 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.02 0.02 0.01 0.11 0.03 0.00 0.00 2 6 -0.03 -0.01 -0.03 -0.01 -0.04 -0.01 -0.01 0.00 0.00 3 6 0.00 -0.02 -0.02 -0.05 0.00 -0.11 -0.01 0.00 0.01 4 6 0.00 -0.02 0.02 0.05 0.00 0.11 -0.01 0.00 0.01 5 6 0.03 -0.01 0.03 0.01 -0.04 0.01 -0.01 0.00 0.00 6 1 0.00 0.07 0.04 -0.17 0.13 0.18 0.07 0.14 -0.03 7 1 0.06 -0.07 0.00 0.25 -0.10 -0.05 -0.03 -0.02 0.02 8 1 -0.06 -0.07 0.00 -0.25 -0.10 0.05 -0.03 0.02 0.02 9 1 0.00 0.07 -0.04 0.17 0.13 -0.18 0.07 -0.14 -0.03 10 1 0.03 0.02 -0.01 0.01 -0.19 -0.11 0.02 0.04 0.02 11 1 -0.03 0.02 0.01 -0.01 -0.19 0.11 0.02 -0.04 0.02 12 6 -0.06 -0.01 -0.02 -0.02 0.01 -0.11 0.03 0.00 0.00 13 6 0.34 0.03 -0.17 -0.01 0.03 0.06 0.09 -0.05 -0.02 14 6 -0.34 0.03 0.17 0.01 0.03 -0.06 0.09 0.05 -0.02 15 8 -0.17 -0.07 0.09 0.02 0.01 -0.02 -0.10 -0.05 0.10 16 8 0.17 -0.07 -0.09 -0.02 0.01 0.02 -0.10 0.05 0.10 17 6 0.00 0.20 0.00 0.00 -0.03 0.00 0.06 0.00 -0.23 18 1 -0.28 -0.01 -0.14 -0.15 0.02 -0.45 -0.22 0.00 -0.20 19 1 0.28 -0.01 0.14 0.15 0.02 0.45 -0.22 0.00 -0.20 20 1 -0.22 0.26 0.08 0.01 0.14 -0.10 0.00 -0.22 0.09 21 1 0.22 0.26 -0.08 -0.01 0.14 0.10 0.00 0.22 0.09 22 1 0.00 -0.10 0.00 0.00 0.08 0.00 -0.10 0.00 0.35 23 1 0.00 -0.31 0.00 0.00 -0.02 0.00 0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1147.7207 1169.8543 1190.7491 Red. masses -- 1.0389 1.3321 1.8401 Frc consts -- 0.8063 1.0741 1.5372 IR Inten -- 1.8375 12.7249 122.6000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 -0.01 0.05 0.00 -0.02 2 6 0.00 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 0.02 4 6 0.01 0.01 0.00 -0.01 0.01 0.02 -0.01 0.02 0.02 5 6 0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 6 1 -0.05 -0.09 0.03 0.16 0.24 -0.08 0.12 0.18 -0.06 7 1 -0.07 -0.13 0.04 -0.04 -0.03 0.03 0.04 0.06 -0.01 8 1 -0.07 0.13 0.04 -0.04 0.03 0.03 0.04 -0.06 -0.01 9 1 -0.05 0.09 0.03 0.16 -0.24 -0.08 0.12 -0.18 -0.06 10 1 -0.02 0.49 0.31 0.02 -0.10 -0.06 0.03 -0.09 -0.04 11 1 -0.02 -0.49 0.31 0.02 0.10 -0.06 0.03 0.09 -0.04 12 6 0.00 -0.02 0.00 0.04 0.00 -0.01 0.05 0.00 -0.02 13 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.08 0.02 0.04 14 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.08 -0.02 0.04 15 8 0.01 0.01 -0.01 -0.04 0.01 -0.02 0.10 0.01 -0.04 16 8 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 0.10 -0.01 -0.04 17 6 0.00 0.00 0.02 0.12 0.00 0.06 -0.14 0.00 0.00 18 1 0.07 -0.01 -0.30 -0.30 0.00 -0.17 -0.29 0.01 -0.16 19 1 0.07 0.01 -0.30 -0.30 0.00 -0.17 -0.29 -0.01 -0.16 20 1 0.05 -0.15 0.07 -0.03 -0.19 0.10 0.03 -0.36 0.18 21 1 0.05 0.15 0.07 -0.03 0.19 0.10 0.03 0.36 0.18 22 1 0.02 0.00 -0.05 0.26 0.00 -0.44 -0.23 0.00 0.33 23 1 -0.06 0.00 0.02 -0.39 0.00 0.12 0.28 0.00 -0.05 34 35 36 A A A Frequencies -- 1205.4591 1216.8799 1254.3241 Red. masses -- 1.2521 1.0653 1.2582 Frc consts -- 1.0720 0.9294 1.1663 IR Inten -- 2.9903 0.1875 0.0905 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 0.01 2 6 -0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 -0.04 4 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.06 0.01 0.04 5 6 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 0.38 -0.01 7 1 0.30 0.40 -0.15 0.00 0.01 0.00 -0.07 -0.31 0.08 8 1 0.30 -0.40 -0.15 0.00 0.01 0.00 0.07 -0.31 -0.08 9 1 -0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 0.01 10 1 0.04 0.23 0.14 0.00 0.01 0.00 0.00 0.03 0.01 11 1 0.04 -0.23 0.14 0.00 0.01 0.00 0.00 0.03 -0.01 12 6 0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.01 13 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.02 14 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 15 8 -0.01 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.01 16 8 -0.01 0.00 0.00 0.02 0.02 0.03 0.00 0.00 -0.01 17 6 0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 18 1 -0.21 -0.04 0.29 0.01 0.00 0.04 0.41 0.00 0.15 19 1 -0.21 0.04 0.29 -0.01 0.00 -0.04 -0.41 0.00 -0.15 20 1 -0.02 -0.01 0.01 0.01 -0.09 0.04 -0.10 -0.16 0.03 21 1 -0.02 0.01 0.01 -0.01 -0.09 -0.04 0.10 -0.16 -0.03 22 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 -0.04 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1265.1397 1276.5323 1317.4697 Red. masses -- 1.6956 1.3502 1.3853 Frc consts -- 1.5990 1.2963 1.4166 IR Inten -- 1.7095 0.8602 0.3958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.10 0.09 0.01 -0.02 0.00 -0.01 0.04 2 6 0.01 0.04 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.02 3 6 0.01 -0.01 0.04 -0.05 -0.01 0.06 -0.02 -0.03 0.01 4 6 0.01 0.01 0.04 0.05 -0.01 -0.06 0.02 -0.03 -0.01 5 6 0.01 -0.04 0.02 0.01 -0.01 -0.02 0.00 0.00 0.02 6 1 0.26 0.31 -0.14 -0.11 -0.19 0.02 0.02 0.01 -0.01 7 1 -0.15 -0.10 0.06 0.17 0.41 -0.08 0.14 0.18 -0.06 8 1 -0.15 0.10 0.06 -0.17 0.41 0.08 -0.14 0.18 0.06 9 1 0.26 -0.31 -0.14 0.11 -0.19 -0.02 -0.02 0.01 0.01 10 1 -0.04 0.20 0.13 0.00 -0.02 0.02 0.00 0.02 -0.01 11 1 -0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 0.02 0.01 12 6 -0.03 -0.05 -0.10 -0.09 0.01 0.02 0.00 -0.01 -0.04 13 6 0.05 0.10 0.03 0.01 0.00 0.00 0.03 0.08 0.07 14 6 0.05 -0.10 0.03 -0.01 0.00 0.00 -0.03 0.08 -0.07 15 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 16 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 17 6 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 -0.14 -0.06 0.23 0.40 0.02 -0.25 -0.21 -0.02 0.13 19 1 -0.14 0.06 0.23 -0.40 0.02 0.25 0.21 -0.02 -0.13 20 1 -0.19 0.24 -0.13 -0.11 -0.03 0.00 0.01 -0.56 0.20 21 1 -0.19 -0.24 -0.13 0.11 -0.03 0.00 -0.01 -0.56 -0.20 22 1 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.04 0.00 23 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.20 0.00 40 41 42 A A A Frequencies -- 1334.6941 1348.0780 1350.7888 Red. masses -- 1.3330 1.2357 1.4629 Frc consts -- 1.3991 1.3231 1.5726 IR Inten -- 0.2588 1.9237 0.4041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.03 -0.02 0.00 0.04 -0.02 0.10 2 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 3 6 0.06 0.07 -0.03 0.02 0.07 -0.01 0.04 0.03 -0.02 4 6 -0.06 0.07 0.03 0.02 -0.07 -0.01 -0.04 0.03 0.02 5 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 6 1 -0.21 -0.33 0.12 -0.20 -0.21 0.12 -0.19 -0.32 0.11 7 1 -0.20 -0.27 0.09 -0.16 -0.16 0.07 0.02 0.01 -0.01 8 1 0.20 -0.27 -0.09 -0.16 0.16 0.07 -0.02 0.01 0.01 9 1 0.21 -0.33 -0.12 -0.20 0.21 0.12 0.19 -0.32 -0.11 10 1 -0.01 0.25 0.15 0.00 0.00 0.00 0.00 -0.12 -0.12 11 1 0.01 0.25 -0.15 0.00 0.00 0.00 0.00 -0.12 0.12 12 6 -0.01 -0.02 0.01 0.03 0.02 0.00 -0.04 -0.02 -0.10 13 6 0.00 0.03 0.01 0.03 -0.02 0.01 0.05 -0.02 0.03 14 6 0.00 0.03 -0.01 0.03 0.02 0.01 -0.05 -0.02 -0.03 15 8 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.01 0.01 -0.02 16 8 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.01 0.02 17 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.01 -0.24 -0.24 0.01 0.12 0.18 -0.03 0.44 19 1 -0.09 -0.01 0.24 -0.24 -0.01 0.12 -0.18 -0.03 -0.44 20 1 -0.10 -0.18 0.06 -0.50 -0.10 0.01 0.22 0.08 -0.05 21 1 0.10 -0.18 -0.06 -0.50 0.10 0.01 -0.22 0.08 0.05 22 1 0.00 0.06 0.00 -0.02 0.00 0.02 0.00 -0.15 0.00 23 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 43 44 45 A A A Frequencies -- 1361.0305 1368.0295 1407.0347 Red. masses -- 1.2706 1.4324 1.4876 Frc consts -- 1.3867 1.5794 1.7352 IR Inten -- 0.0257 2.4172 1.4148 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.06 0.00 -0.02 -0.01 0.04 0.11 2 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.03 3 6 -0.02 -0.02 0.01 0.00 -0.05 0.01 -0.01 -0.05 -0.01 4 6 0.02 -0.02 -0.01 0.00 0.05 0.01 -0.01 0.05 -0.01 5 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.03 6 1 0.06 0.09 -0.04 0.15 0.16 -0.08 0.02 0.07 0.02 7 1 0.04 0.03 -0.01 0.07 0.09 -0.04 0.16 0.20 -0.09 8 1 -0.04 0.03 0.01 0.07 -0.09 -0.04 0.16 -0.20 -0.09 9 1 -0.06 0.09 0.04 0.15 -0.16 -0.08 0.02 -0.07 0.02 10 1 -0.02 0.31 0.18 -0.01 0.02 0.01 0.00 -0.02 -0.05 11 1 0.02 0.31 -0.18 -0.01 -0.02 0.01 0.00 0.02 -0.05 12 6 -0.02 0.02 0.02 -0.06 0.00 -0.02 -0.01 -0.04 0.11 13 6 0.05 0.00 0.02 0.03 -0.10 0.01 0.04 0.06 0.00 14 6 -0.05 0.00 -0.02 0.03 0.10 0.01 0.04 -0.06 0.00 15 8 0.03 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 -0.01 16 8 -0.03 0.02 0.03 0.01 -0.02 -0.02 0.01 0.00 -0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.01 0.02 -0.12 0.40 0.00 0.13 -0.01 -0.03 -0.41 19 1 -0.01 0.02 0.12 0.40 0.00 0.13 -0.01 0.03 -0.41 20 1 0.54 0.02 0.02 -0.34 -0.30 0.16 -0.41 0.18 -0.14 21 1 -0.54 0.02 -0.02 -0.34 0.30 0.16 -0.41 -0.18 -0.14 22 1 0.00 -0.21 0.00 0.01 0.00 -0.01 -0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 46 47 48 A A A Frequencies -- 1421.6174 1448.2360 1501.6785 Red. masses -- 1.6470 1.2825 1.0791 Frc consts -- 1.9612 1.5849 1.4337 IR Inten -- 0.6970 9.9220 0.4171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.09 -0.01 0.00 0.01 0.01 -0.01 -0.01 2 6 0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.01 0.01 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 4 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 5 6 -0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.01 -0.01 6 1 0.00 0.06 0.05 -0.02 0.00 0.03 -0.13 0.24 0.41 7 1 0.07 0.19 -0.07 -0.01 0.02 -0.01 -0.42 0.23 -0.13 8 1 -0.07 0.19 0.07 0.01 0.02 0.01 0.42 0.23 0.13 9 1 0.00 0.06 -0.05 0.02 0.00 -0.03 0.13 0.24 -0.41 10 1 -0.01 0.40 0.19 0.00 0.02 0.01 0.00 -0.03 -0.01 11 1 0.01 0.40 -0.19 0.00 0.02 -0.01 0.00 -0.03 0.01 12 6 0.01 0.04 -0.09 0.01 0.00 -0.01 -0.01 -0.01 0.01 13 6 -0.04 -0.03 -0.01 -0.05 0.02 0.01 0.01 0.00 0.00 14 6 0.04 -0.03 0.01 0.05 0.02 -0.01 -0.01 0.00 0.00 15 8 -0.01 0.00 0.01 0.03 -0.01 -0.02 0.00 0.00 0.00 16 8 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 18 1 -0.01 0.04 0.23 -0.04 0.00 -0.01 0.01 -0.01 -0.01 19 1 0.01 0.04 -0.23 0.04 0.00 0.01 -0.01 -0.01 0.01 20 1 -0.34 0.17 -0.10 -0.20 -0.08 0.01 0.05 -0.02 0.01 21 1 0.34 0.17 0.10 0.20 -0.08 -0.01 -0.05 -0.02 -0.01 22 1 0.00 0.13 0.00 0.00 -0.61 0.00 0.00 0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1520.8819 1565.1927 1690.7346 Red. masses -- 1.0949 1.0959 5.7648 Frc consts -- 1.4921 1.5818 9.7093 IR Inten -- 3.4660 3.6990 1.2447 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 -0.06 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 3 6 -0.04 0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 4 6 -0.04 -0.04 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 6 1 0.12 -0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 7 1 0.42 -0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 8 1 0.42 0.24 0.14 -0.01 0.00 0.00 -0.07 0.00 -0.01 9 1 0.12 0.24 -0.41 0.00 0.00 0.00 -0.02 0.00 0.05 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.12 -0.41 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.12 -0.41 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 15 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.07 -0.28 19 1 -0.02 0.01 -0.01 0.00 0.00 0.01 0.02 -0.07 -0.28 20 1 -0.03 0.01 0.00 0.02 -0.01 0.01 0.05 -0.02 0.02 21 1 -0.03 -0.01 0.00 0.02 0.01 0.01 0.05 0.02 0.02 22 1 0.00 0.00 0.01 -0.15 0.00 0.69 0.01 0.00 -0.04 23 1 -0.01 0.00 0.00 -0.70 0.00 0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3002.5566 3037.1435 3042.5574 Red. masses -- 1.0613 1.0849 1.0682 Frc consts -- 5.6371 5.8962 5.8261 IR Inten -- 106.7809 3.0042 31.0222 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 0.01 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 -0.01 0.01 0.01 0.02 -0.02 -0.04 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.06 -0.02 0.04 -0.20 0.08 -0.14 7 1 0.00 0.00 0.00 0.01 -0.07 -0.20 -0.03 0.21 0.58 8 1 0.00 0.00 0.00 -0.01 -0.07 0.20 0.03 0.21 -0.58 9 1 0.00 0.00 0.00 -0.06 -0.02 -0.04 0.20 0.08 0.14 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.01 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 19 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 20 1 0.00 -0.01 -0.03 -0.05 0.25 0.62 -0.02 0.08 0.21 21 1 0.00 0.01 -0.03 0.05 0.25 -0.62 0.02 0.08 -0.21 22 1 0.35 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.8768 3056.5394 3062.7443 Red. masses -- 1.0820 1.0724 1.1032 Frc consts -- 5.9335 5.9027 6.0973 IR Inten -- 8.4616 96.7176 87.0403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 4 6 0.01 0.01 -0.02 0.02 0.02 -0.03 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 1 -0.11 0.05 -0.08 -0.21 0.09 -0.15 0.05 -0.02 0.03 7 1 -0.01 0.12 0.32 -0.02 0.18 0.49 0.00 -0.03 -0.09 8 1 -0.01 -0.12 0.32 -0.02 -0.18 0.49 0.00 0.03 -0.09 9 1 -0.11 -0.05 -0.08 -0.21 -0.09 -0.15 0.05 0.02 0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 -0.01 0.02 14 6 0.00 0.02 0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 0.02 0.00 0.02 0.07 0.00 0.05 18 1 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 19 1 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 20 1 0.04 -0.22 -0.54 -0.02 0.11 0.28 0.02 -0.09 -0.21 21 1 0.04 0.22 -0.54 -0.02 -0.11 0.28 0.02 0.09 -0.21 22 1 0.18 0.00 0.05 -0.27 0.00 -0.07 -0.84 0.00 -0.23 23 1 0.01 0.00 0.11 -0.01 0.00 -0.13 -0.02 0.00 -0.30 58 59 60 A A A Frequencies -- 3092.5450 3096.3123 3097.6474 Red. masses -- 1.0974 1.0891 1.0885 Frc consts -- 6.1836 6.1517 6.1537 IR Inten -- 8.0285 58.6886 7.8351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.01 -0.04 0.02 -0.01 0.02 0.00 0.00 0.01 4 6 0.04 0.01 0.04 -0.02 -0.01 -0.02 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.43 -0.19 0.27 -0.29 0.13 -0.18 -0.02 0.01 -0.01 7 1 -0.02 0.09 0.22 0.01 -0.04 -0.09 0.01 -0.04 -0.11 8 1 0.02 0.09 -0.22 -0.01 -0.04 0.09 0.01 0.04 -0.11 9 1 -0.43 -0.19 -0.27 0.29 0.13 0.18 -0.02 -0.01 -0.01 10 1 0.00 -0.01 0.02 0.00 -0.03 0.03 0.00 0.03 -0.03 11 1 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 -0.03 -0.03 12 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.01 0.37 0.01 -0.01 0.59 0.02 -0.01 0.69 0.02 19 1 0.01 0.37 -0.01 0.01 0.59 -0.02 -0.01 -0.69 0.02 20 1 0.00 0.01 0.03 0.00 0.01 0.04 0.00 -0.04 -0.09 21 1 0.00 0.01 -0.03 0.00 0.01 -0.04 0.00 0.04 -0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3111.9622 3183.4930 3205.9019 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2826 6.4835 6.6751 IR Inten -- 43.6457 6.2328 24.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 3 6 -0.04 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 6 1 0.50 -0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.11 0.27 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.50 0.22 0.32 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.04 -0.39 0.58 -0.04 -0.40 0.58 11 1 0.00 0.00 0.00 0.04 -0.39 -0.58 -0.04 0.40 0.58 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 0.08 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 19 1 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 20 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.238171552.222981703.06494 X 0.99968 0.00000 -0.02534 Y 0.00000 1.00000 0.00000 Z 0.02534 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09795 0.05580 0.05086 Rotational constants (GHZ): 2.04101 1.16268 1.05970 Zero-point vibrational energy 523375.1 (Joules/Mol) 125.08966 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.52 261.88 318.49 321.68 490.36 (Kelvin) 502.65 587.24 694.80 816.80 921.89 938.48 1056.39 1069.74 1134.75 1167.56 1196.25 1233.81 1241.51 1313.40 1376.88 1401.11 1430.19 1435.50 1439.31 1485.66 1506.39 1513.45 1591.23 1595.99 1634.72 1651.31 1683.16 1713.22 1734.38 1750.82 1804.69 1820.25 1836.64 1895.54 1920.32 1939.58 1943.48 1958.22 1968.29 2024.41 2045.39 2083.69 2160.58 2188.21 2251.96 2432.59 4320.00 4369.77 4377.56 4389.53 4397.67 4406.60 4449.48 4454.90 4456.82 4477.41 4580.33 4612.57 Zero-point correction= 0.199343 (Hartree/Particle) Thermal correction to Energy= 0.207489 Thermal correction to Enthalpy= 0.208433 Thermal correction to Gibbs Free Energy= 0.166363 Sum of electronic and zero-point Energies= -500.403150 Sum of electronic and thermal Energies= -500.395004 Sum of electronic and thermal Enthalpies= -500.394060 Sum of electronic and thermal Free Energies= -500.436130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.201 33.928 88.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.424 27.967 18.338 Vibration 1 0.600 1.962 3.850 Vibration 2 0.630 1.864 2.308 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.300876D-76 -76.521613 -176.197526 Total V=0 0.147787D+16 15.169636 34.929377 Vib (Bot) 0.745734D-90 -90.127416 -207.526045 Vib (Bot) 1 0.252075D+01 0.401530 0.924558 Vib (Bot) 2 0.110271D+01 0.042460 0.097767 Vib (Bot) 3 0.893060D+00 -0.049119 -0.113102 Vib (Bot) 4 0.883376D+00 -0.053854 -0.124004 Vib (Bot) 5 0.544539D+00 -0.263971 -0.607815 Vib (Bot) 6 0.528329D+00 -0.277095 -0.638035 Vib (Bot) 7 0.434073D+00 -0.362437 -0.834543 Vib (Bot) 8 0.345465D+00 -0.461596 -1.062864 Vib (Bot) 9 0.271715D+00 -0.565886 -1.303002 Vib (V=0) 0.366296D+02 1.563833 3.600858 Vib (V=0) 1 0.306986D+01 0.487119 1.121633 Vib (V=0) 2 0.171077D+01 0.233191 0.536943 Vib (V=0) 3 0.152350D+01 0.182843 0.421011 Vib (V=0) 4 0.151506D+01 0.180431 0.415457 Vib (V=0) 5 0.123927D+01 0.093167 0.214524 Vib (V=0) 6 0.122741D+01 0.088991 0.204910 Vib (V=0) 7 0.116213D+01 0.065256 0.150257 Vib (V=0) 8 0.110774D+01 0.044437 0.102321 Vib (V=0) 9 0.106906D+01 0.029002 0.066780 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547298D+06 5.738224 13.212748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001610 -0.000024444 -0.000056578 2 6 -0.000001281 0.000041034 0.000020911 3 6 0.000011418 -0.000029622 0.000010650 4 6 0.000011599 0.000029494 0.000010748 5 6 -0.000001944 -0.000040905 0.000020930 6 1 -0.000010081 0.000002904 -0.000003769 7 1 -0.000002888 0.000002453 0.000005316 8 1 -0.000003036 -0.000002435 0.000005332 9 1 -0.000009934 -0.000002917 -0.000003929 10 1 -0.000001270 -0.000009961 0.000004474 11 1 -0.000001285 0.000009959 0.000004441 12 6 -0.000001477 0.000024475 -0.000056364 13 6 0.000051035 -0.000078476 -0.000013838 14 6 0.000051079 0.000078610 -0.000013866 15 8 -0.000041264 -0.000010084 0.000041135 16 8 -0.000041399 0.000009875 0.000041320 17 6 0.000004734 0.000000079 -0.000056432 18 1 -0.000002174 -0.000015128 0.000005175 19 1 -0.000002193 0.000015114 0.000005162 20 1 0.000008518 0.000007439 0.000004874 21 1 0.000008614 -0.000007385 0.000004909 22 1 -0.000014092 -0.000000028 0.000022799 23 1 -0.000011068 -0.000000050 -0.000003402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078610 RMS 0.000025386 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064054 RMS 0.000010950 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 --- 0.00159 0.00352 0.00475 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02722 0.03330 Eigenvalues --- 0.03835 0.03993 0.04031 0.04167 0.04275 Eigenvalues --- 0.04513 0.04921 0.05561 0.05918 0.06277 Eigenvalues --- 0.06713 0.06726 0.07706 0.07988 0.08392 Eigenvalues --- 0.08587 0.08730 0.09482 0.09744 0.10437 Eigenvalues --- 0.10696 0.11002 0.11073 0.11404 0.12301 Eigenvalues --- 0.17020 0.17323 0.19545 0.20258 0.22012 Eigenvalues --- 0.22874 0.23930 0.24514 0.24562 0.26981 Eigenvalues --- 0.27484 0.29648 0.30105 0.31372 0.32164 Eigenvalues --- 0.32832 0.32900 0.33245 0.33487 0.33874 Eigenvalues --- 0.33939 0.33998 0.34213 0.34843 0.35942 Eigenvalues --- 0.36036 0.39912 0.53144 Angle between quadratic step and forces= 66.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015733 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85512 0.00003 0.00000 0.00014 0.00014 2.85525 R2 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R3 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R4 2.06597 -0.00001 0.00000 -0.00005 -0.00005 2.06592 R5 2.52951 -0.00002 0.00000 -0.00005 -0.00005 2.52946 R6 2.05197 0.00001 0.00000 0.00002 0.00002 2.05199 R7 2.93966 0.00001 0.00000 0.00011 0.00011 2.93978 R8 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R9 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R10 2.07222 -0.00001 0.00000 -0.00001 -0.00001 2.07221 R11 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 R12 2.94244 -0.00001 0.00000 -0.00005 -0.00005 2.94239 R13 2.05197 0.00001 0.00000 0.00002 0.00002 2.05199 R14 2.85512 0.00003 0.00000 0.00014 0.00014 2.85525 R15 2.92774 -0.00001 0.00000 -0.00009 -0.00009 2.92765 R16 2.06597 -0.00001 0.00000 -0.00005 -0.00005 2.06592 R17 2.93615 -0.00006 0.00000 -0.00039 -0.00039 2.93576 R18 2.69314 0.00006 0.00000 0.00019 0.00019 2.69333 R19 2.07285 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R20 2.69314 0.00006 0.00000 0.00019 0.00019 2.69333 R21 2.07285 -0.00001 0.00000 -0.00002 -0.00002 2.07283 R22 2.67209 -0.00002 0.00000 -0.00008 -0.00008 2.67201 R23 2.67209 -0.00002 0.00000 -0.00008 -0.00008 2.67201 R24 2.07291 0.00001 0.00000 0.00005 0.00005 2.07296 R25 2.07875 0.00000 0.00000 0.00003 0.00003 2.07878 A1 1.88954 0.00000 0.00000 -0.00003 -0.00003 1.88951 A2 1.89950 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A3 1.96491 0.00000 0.00000 -0.00007 -0.00007 1.96484 A4 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A5 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A6 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A7 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A8 2.12155 0.00000 0.00000 -0.00006 -0.00006 2.12149 A9 2.16431 0.00001 0.00000 0.00009 0.00009 2.16439 A10 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A11 1.90644 0.00000 0.00000 0.00001 0.00001 1.90645 A12 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A13 1.93705 0.00001 0.00000 0.00001 0.00001 1.93707 A14 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A15 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A16 1.93452 0.00000 0.00000 -0.00004 -0.00004 1.93448 A17 1.93705 0.00001 0.00000 0.00002 0.00002 1.93707 A18 1.90894 -0.00001 0.00000 -0.00002 -0.00002 1.90892 A19 1.86438 0.00000 0.00000 0.00003 0.00003 1.86441 A20 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A21 1.90644 0.00000 0.00000 0.00002 0.00002 1.90645 A22 2.16431 0.00001 0.00000 0.00009 0.00009 2.16439 A23 1.99733 0.00000 0.00000 -0.00002 -0.00002 1.99730 A24 2.12155 0.00000 0.00000 -0.00006 -0.00006 2.12149 A25 1.88954 0.00000 0.00000 -0.00002 -0.00002 1.88951 A26 1.85150 0.00000 0.00000 0.00008 0.00008 1.85158 A27 1.93852 0.00000 0.00000 0.00006 0.00006 1.93858 A28 1.89950 -0.00001 0.00000 -0.00007 -0.00007 1.89943 A29 1.96491 0.00000 0.00000 -0.00007 -0.00007 1.96484 A30 1.91597 0.00000 0.00000 0.00003 0.00003 1.91600 A31 1.91135 0.00001 0.00000 0.00007 0.00007 1.91142 A32 1.98517 0.00000 0.00000 -0.00011 -0.00011 1.98506 A33 1.90780 -0.00001 0.00000 -0.00002 -0.00002 1.90778 A34 1.83120 0.00000 0.00000 0.00006 0.00006 1.83125 A35 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A36 1.87457 0.00001 0.00000 0.00004 0.00004 1.87461 A37 1.91135 0.00001 0.00000 0.00007 0.00007 1.91142 A38 1.98518 0.00000 0.00000 -0.00012 -0.00012 1.98506 A39 1.90780 -0.00001 0.00000 -0.00002 -0.00002 1.90778 A40 1.83120 0.00000 0.00000 0.00006 0.00006 1.83125 A41 1.95356 0.00000 0.00000 -0.00003 -0.00003 1.95353 A42 1.87457 0.00001 0.00000 0.00004 0.00004 1.87461 A43 1.89776 0.00001 0.00000 0.00006 0.00006 1.89782 A44 1.89776 0.00001 0.00000 0.00006 0.00006 1.89782 A45 1.88458 -0.00001 0.00000 0.00008 0.00008 1.88467 A46 1.89983 0.00002 0.00000 0.00014 0.00014 1.89997 A47 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A48 1.89983 0.00002 0.00000 0.00014 0.00014 1.89997 A49 1.92920 0.00000 0.00000 -0.00005 -0.00005 1.92915 A50 1.92041 -0.00002 0.00000 -0.00025 -0.00025 1.92016 D1 1.00786 0.00001 0.00000 0.00007 0.00007 1.00793 D2 -2.13434 0.00000 0.00000 0.00005 0.00005 -2.13429 D3 -0.99724 0.00000 0.00000 0.00003 0.00003 -0.99722 D4 2.14375 0.00000 0.00000 0.00000 0.00000 2.14375 D5 -3.12549 0.00000 0.00000 0.00009 0.00009 -3.12540 D6 0.01550 0.00000 0.00000 0.00006 0.00006 0.01556 D7 -0.95470 -0.00001 0.00000 -0.00007 -0.00007 -0.95476 D8 1.16849 0.00000 0.00000 -0.00005 -0.00005 1.16844 D9 -3.07820 0.00000 0.00000 -0.00001 -0.00001 -3.07820 D10 1.08166 -0.00001 0.00000 -0.00012 -0.00012 1.08154 D11 -3.07833 0.00000 0.00000 -0.00011 -0.00011 -3.07844 D12 -1.04184 0.00000 0.00000 -0.00006 -0.00006 -1.04190 D13 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12043 D14 -0.99723 0.00000 0.00000 0.00001 0.00001 -0.99723 D15 1.03926 0.00000 0.00000 0.00005 0.00005 1.03932 D16 0.94640 0.00000 0.00000 0.00003 0.00003 0.94642 D17 -1.09596 0.00000 0.00000 -0.00002 -0.00002 -1.09597 D18 3.09241 0.00000 0.00000 0.00003 0.00003 3.09243 D19 -1.08326 0.00000 0.00000 0.00005 0.00005 -1.08320 D20 -3.12561 0.00000 0.00000 0.00001 0.00001 -3.12560 D21 1.06275 0.00000 0.00000 0.00005 0.00005 1.06280 D22 3.10409 0.00000 0.00000 -0.00008 -0.00008 3.10400 D23 1.06173 0.00000 0.00000 -0.00013 -0.00013 1.06160 D24 -1.03309 0.00000 0.00000 -0.00009 -0.00009 -1.03318 D25 3.14097 0.00000 0.00000 -0.00002 -0.00002 3.14095 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14097 0.00000 0.00000 0.00002 0.00002 -3.14095 D29 -2.10981 0.00000 0.00000 0.00005 0.00005 -2.10976 D30 2.10461 0.00000 0.00000 0.00002 0.00002 2.10463 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 2.06875 0.00000 0.00000 0.00004 0.00004 2.06879 D33 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D34 -2.10463 0.00000 0.00000 -0.00001 -0.00001 -2.10463 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 -2.06877 0.00000 0.00000 -0.00002 -0.00002 -2.06879 D37 2.10980 0.00000 0.00000 -0.00003 -0.00003 2.10976 D38 0.95470 0.00001 0.00000 0.00006 0.00006 0.95476 D39 -1.08166 0.00001 0.00000 0.00011 0.00011 -1.08154 D40 3.12043 0.00000 0.00000 0.00000 0.00000 3.12043 D41 3.07821 0.00000 0.00000 0.00000 0.00000 3.07820 D42 1.04185 0.00000 0.00000 0.00005 0.00005 1.04190 D43 -1.03925 0.00000 0.00000 -0.00006 -0.00006 -1.03932 D44 -1.16848 0.00000 0.00000 0.00004 0.00004 -1.16844 D45 3.07834 0.00000 0.00000 0.00010 0.00010 3.07844 D46 0.99724 0.00000 0.00000 -0.00002 -0.00002 0.99723 D47 -1.00786 -0.00001 0.00000 -0.00006 -0.00006 -1.00793 D48 0.99724 0.00000 0.00000 -0.00002 -0.00002 0.99722 D49 3.12549 0.00000 0.00000 -0.00008 -0.00008 3.12540 D50 2.13434 0.00000 0.00000 -0.00004 -0.00004 2.13429 D51 -2.14375 0.00000 0.00000 0.00000 0.00000 -2.14375 D52 -0.01550 0.00000 0.00000 -0.00006 -0.00006 -0.01556 D53 1.08326 0.00000 0.00000 -0.00005 -0.00005 1.08320 D54 3.12561 0.00000 0.00000 0.00000 0.00000 3.12560 D55 -1.06275 0.00000 0.00000 -0.00005 -0.00005 -1.06280 D56 -0.94640 0.00000 0.00000 -0.00003 -0.00003 -0.94642 D57 1.09596 0.00000 0.00000 0.00002 0.00002 1.09597 D58 -3.09241 0.00000 0.00000 -0.00002 -0.00002 -3.09243 D59 -3.10409 0.00000 0.00000 0.00008 0.00008 -3.10400 D60 -1.06173 0.00000 0.00000 0.00013 0.00013 -1.06160 D61 1.03309 0.00000 0.00000 0.00009 0.00009 1.03318 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 2.13705 0.00000 0.00000 -0.00007 -0.00007 2.13699 D64 -2.11863 0.00000 0.00000 -0.00001 -0.00001 -2.11864 D65 -2.13705 0.00000 0.00000 0.00006 0.00006 -2.13699 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.02750 0.00000 0.00000 0.00006 0.00006 2.02756 D68 2.11864 0.00000 0.00000 0.00000 0.00000 2.11864 D69 -2.02750 0.00000 0.00000 -0.00006 -0.00006 -2.02756 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86133 -0.00001 0.00000 -0.00048 -0.00048 -1.86181 D72 0.22709 0.00000 0.00000 -0.00042 -0.00042 0.22667 D73 2.30836 -0.00001 0.00000 -0.00041 -0.00041 2.30795 D74 1.86133 0.00001 0.00000 0.00048 0.00048 1.86181 D75 -0.22709 0.00000 0.00000 0.00042 0.00042 -0.22667 D76 -2.30836 0.00001 0.00000 0.00041 0.00041 -2.30795 D77 -0.37903 0.00001 0.00000 0.00070 0.00070 -0.37833 D78 -2.43887 -0.00001 0.00000 0.00041 0.00041 -2.43846 D79 1.73319 0.00000 0.00000 0.00066 0.00066 1.73386 D80 0.37904 -0.00001 0.00000 -0.00071 -0.00071 0.37833 D81 2.43887 0.00001 0.00000 -0.00041 -0.00041 2.43846 D82 -1.73319 0.00000 0.00000 -0.00067 -0.00067 -1.73386 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-5.664259D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5571 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5493 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3386 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0859 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5556 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0933 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0966 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0933 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5571 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0859 -DE/DX = 0.0 ! ! R14 R(5,12) 1.5109 -DE/DX = 0.0 ! ! R15 R(12,13) 1.5493 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0933 -DE/DX = 0.0 ! ! R17 R(13,14) 1.5537 -DE/DX = -0.0001 ! ! R18 R(13,15) 1.4251 -DE/DX = 0.0001 ! ! R19 R(13,21) 1.0969 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4251 -DE/DX = 0.0001 ! ! R21 R(14,20) 1.0969 -DE/DX = 0.0 ! ! R22 R(15,17) 1.414 -DE/DX = 0.0 ! ! R23 R(16,17) 1.414 -DE/DX = 0.0 ! ! R24 R(17,22) 1.0969 -DE/DX = 0.0 ! ! R25 R(17,23) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.2627 -DE/DX = 0.0 ! ! A2 A(2,1,14) 108.8333 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.5808 -DE/DX = 0.0 ! ! A4 A(3,1,14) 106.0829 -DE/DX = 0.0 ! ! A5 A(3,1,19) 111.0689 -DE/DX = 0.0 ! ! A6 A(14,1,19) 109.777 -DE/DX = 0.0 ! ! A7 A(1,2,5) 114.4384 -DE/DX = 0.0 ! ! A8 A(1,2,10) 121.5559 -DE/DX = 0.0 ! ! A9 A(5,2,10) 124.0057 -DE/DX = 0.0 ! ! A10 A(1,3,4) 109.3744 -DE/DX = 0.0 ! ! A11 A(1,3,6) 109.2309 -DE/DX = 0.0 ! ! A12 A(1,3,7) 109.5432 -DE/DX = 0.0 ! ! A13 A(4,3,6) 110.9848 -DE/DX = 0.0 ! ! A14 A(4,3,7) 110.8398 -DE/DX = 0.0 ! ! A15 A(6,3,7) 106.8209 -DE/DX = 0.0 ! ! A16 A(3,4,8) 110.8399 -DE/DX = 0.0 ! ! A17 A(3,4,9) 110.9848 -DE/DX = 0.0 ! ! A18 A(3,4,12) 109.3744 -DE/DX = 0.0 ! ! A19 A(8,4,9) 106.821 -DE/DX = 0.0 ! ! A20 A(8,4,12) 109.5434 -DE/DX = 0.0 ! ! A21 A(9,4,12) 109.2307 -DE/DX = 0.0 ! ! A22 A(2,5,11) 124.0057 -DE/DX = 0.0 ! ! A23 A(2,5,12) 114.4384 -DE/DX = 0.0 ! ! A24 A(11,5,12) 121.5559 -DE/DX = 0.0 ! ! A25 A(4,12,5) 108.2625 -DE/DX = 0.0 ! ! A26 A(4,12,13) 106.0831 -DE/DX = 0.0 ! ! A27 A(4,12,18) 111.0689 -DE/DX = 0.0 ! ! A28 A(5,12,13) 108.8333 -DE/DX = 0.0 ! ! A29 A(5,12,18) 112.5808 -DE/DX = 0.0 ! ! A30 A(13,12,18) 109.777 -DE/DX = 0.0 ! ! A31 A(12,13,14) 109.5121 -DE/DX = 0.0 ! ! A32 A(12,13,15) 113.7421 -DE/DX = 0.0 ! ! A33 A(12,13,21) 109.3089 -DE/DX = 0.0 ! ! A34 A(14,13,15) 104.9199 -DE/DX = 0.0 ! ! A35 A(14,13,21) 111.9308 -DE/DX = 0.0 ! ! A36 A(15,13,21) 107.4052 -DE/DX = 0.0 ! ! A37 A(1,14,13) 109.512 -DE/DX = 0.0 ! ! A38 A(1,14,16) 113.7422 -DE/DX = 0.0 ! ! A39 A(1,14,20) 109.3088 -DE/DX = 0.0 ! ! A40 A(13,14,16) 104.9198 -DE/DX = 0.0 ! ! A41 A(13,14,20) 111.9308 -DE/DX = 0.0 ! ! A42 A(16,14,20) 107.4052 -DE/DX = 0.0 ! ! A43 A(13,15,17) 108.7339 -DE/DX = 0.0 ! ! A44 A(14,16,17) 108.7339 -DE/DX = 0.0 ! ! A45 A(15,17,16) 107.9787 -DE/DX = 0.0 ! ! A46 A(15,17,22) 108.8524 -DE/DX = 0.0 ! ! A47 A(15,17,23) 110.5349 -DE/DX = 0.0 ! ! A48 A(16,17,22) 108.8524 -DE/DX = 0.0 ! ! A49 A(16,17,23) 110.5349 -DE/DX = 0.0 ! ! A50 A(22,17,23) 110.0316 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 57.7459 -DE/DX = 0.0 ! ! D2 D(3,1,2,10) -122.2886 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -57.1378 -DE/DX = 0.0 ! ! D4 D(14,1,2,10) 122.8277 -DE/DX = 0.0 ! ! D5 D(19,1,2,5) -179.0774 -DE/DX = 0.0 ! ! D6 D(19,1,2,10) 0.8881 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) -54.7001 -DE/DX = 0.0 ! ! D8 D(2,1,3,6) 66.9497 -DE/DX = 0.0 ! ! D9 D(2,1,3,7) -176.3677 -DE/DX = 0.0 ! ! D10 D(14,1,3,4) 61.9748 -DE/DX = 0.0 ! ! D11 D(14,1,3,6) -176.3755 -DE/DX = 0.0 ! ! D12 D(14,1,3,7) -59.6929 -DE/DX = 0.0 ! ! D13 D(19,1,3,4) -178.787 -DE/DX = 0.0 ! ! D14 D(19,1,3,6) -57.1373 -DE/DX = 0.0 ! ! D15 D(19,1,3,7) 59.5453 -DE/DX = 0.0 ! ! D16 D(2,1,14,13) 54.2245 -DE/DX = 0.0 ! ! D17 D(2,1,14,16) -62.7937 -DE/DX = 0.0 ! ! D18 D(2,1,14,20) 177.1818 -DE/DX = 0.0 ! ! D19 D(3,1,14,13) -62.0661 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -179.0842 -DE/DX = 0.0 ! ! D21 D(3,1,14,20) 60.8912 -DE/DX = 0.0 ! ! D22 D(19,1,14,13) 177.851 -DE/DX = 0.0 ! ! D23 D(19,1,14,16) 60.8329 -DE/DX = 0.0 ! ! D24 D(19,1,14,20) -59.1917 -DE/DX = 0.0 ! ! D25 D(1,2,5,11) 179.9645 -DE/DX = 0.0 ! ! D26 D(1,2,5,12) 0.0002 -DE/DX = 0.0 ! ! D27 D(10,2,5,11) -0.0001 -DE/DX = 0.0 ! ! D28 D(10,2,5,12) -179.9644 -DE/DX = 0.0 ! ! D29 D(1,3,4,8) -120.8831 -DE/DX = 0.0 ! ! D30 D(1,3,4,9) 120.5855 -DE/DX = 0.0 ! ! D31 D(1,3,4,12) -0.0003 -DE/DX = 0.0 ! ! D32 D(6,3,4,8) 118.5309 -DE/DX = 0.0 ! ! D33 D(6,3,4,9) -0.0005 -DE/DX = 0.0 ! ! D34 D(6,3,4,12) -120.5863 -DE/DX = 0.0 ! ! D35 D(7,3,4,8) -0.0005 -DE/DX = 0.0 ! ! D36 D(7,3,4,9) -118.5319 -DE/DX = 0.0 ! ! D37 D(7,3,4,12) 120.8824 -DE/DX = 0.0 ! ! D38 D(3,4,12,5) 54.7005 -DE/DX = 0.0 ! ! D39 D(3,4,12,13) -61.9744 -DE/DX = 0.0 ! ! D40 D(3,4,12,18) 178.7873 -DE/DX = 0.0 ! ! D41 D(8,4,12,5) 176.3683 -DE/DX = 0.0 ! ! D42 D(8,4,12,13) 59.6934 -DE/DX = 0.0 ! ! D43 D(8,4,12,18) -59.5449 -DE/DX = 0.0 ! ! D44 D(9,4,12,5) -66.9491 -DE/DX = 0.0 ! ! D45 D(9,4,12,13) 176.3761 -DE/DX = 0.0 ! ! D46 D(9,4,12,18) 57.1378 -DE/DX = 0.0 ! ! D47 D(2,5,12,4) -57.7462 -DE/DX = 0.0 ! ! D48 D(2,5,12,13) 57.1376 -DE/DX = 0.0 ! ! D49 D(2,5,12,18) 179.0772 -DE/DX = 0.0 ! ! D50 D(11,5,12,4) 122.2884 -DE/DX = 0.0 ! ! D51 D(11,5,12,13) -122.8278 -DE/DX = 0.0 ! ! D52 D(11,5,12,18) -0.8882 -DE/DX = 0.0 ! ! D53 D(4,12,13,14) 62.066 -DE/DX = 0.0 ! ! D54 D(4,12,13,15) 179.0841 -DE/DX = 0.0 ! ! D55 D(4,12,13,21) -60.8914 -DE/DX = 0.0 ! ! D56 D(5,12,13,14) -54.2245 -DE/DX = 0.0 ! ! D57 D(5,12,13,15) 62.7937 -DE/DX = 0.0 ! ! D58 D(5,12,13,21) -177.1818 -DE/DX = 0.0 ! ! D59 D(18,12,13,14) -177.851 -DE/DX = 0.0 ! ! D60 D(18,12,13,15) -60.8329 -DE/DX = 0.0 ! ! D61 D(18,12,13,21) 59.1916 -DE/DX = 0.0 ! ! D62 D(12,13,14,1) 0.0 -DE/DX = 0.0 ! ! D63 D(12,13,14,16) 122.444 -DE/DX = 0.0 ! ! D64 D(12,13,14,20) -121.3888 -DE/DX = 0.0 ! ! D65 D(15,13,14,1) -122.4438 -DE/DX = 0.0 ! ! D66 D(15,13,14,16) 0.0002 -DE/DX = 0.0 ! ! D67 D(15,13,14,20) 116.1673 -DE/DX = 0.0 ! ! D68 D(21,13,14,1) 121.389 -DE/DX = 0.0 ! ! D69 D(21,13,14,16) -116.167 -DE/DX = 0.0 ! ! D70 D(21,13,14,20) 0.0002 -DE/DX = 0.0 ! ! D71 D(12,13,15,17) -106.6465 -DE/DX = 0.0 ! ! D72 D(14,13,15,17) 13.011 -DE/DX = 0.0 ! ! D73 D(21,13,15,17) 132.259 -DE/DX = 0.0 ! ! D74 D(1,14,16,17) 106.6463 -DE/DX = 0.0 ! ! D75 D(13,14,16,17) -13.0113 -DE/DX = 0.0 ! ! D76 D(20,14,16,17) -132.2593 -DE/DX = 0.0 ! ! D77 D(13,15,17,16) -21.7171 -DE/DX = 0.0 ! ! D78 D(13,15,17,22) -139.737 -DE/DX = 0.0 ! ! D79 D(13,15,17,23) 99.3046 -DE/DX = 0.0 ! ! D80 D(14,16,17,15) 21.7172 -DE/DX = 0.0 ! ! D81 D(14,16,17,22) 139.7372 -DE/DX = 0.0 ! ! 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WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 12 minutes 57.0 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 18:01:50 2017.