Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Exo\wlt_exerci se 2_exo product_B3LYP_6-31G(d)_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) 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=1,11=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=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- wlt_exercise 2_exo product_B3LYP_6-31G(d)_opt --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49536 0.91331 0. C -0.49516 -0.42871 -0.00073 C 0.73316 -1.05957 -0.63072 C 0.73285 1.54527 -0.6292 C 1.94361 1.02128 0.19162 C 1.94369 -0.53628 0.19085 C 0.83237 -0.52826 -2.08422 C 0.83242 1.01586 -2.0833 O 3.20118 1.4006 -0.40789 O 3.20159 -0.91491 -0.40822 C 3.82067 0.24303 -0.99589 H 1.75135 1.41073 -2.5527 H -0.01408 1.40343 -2.6758 H 1.75095 -0.92273 -2.55452 H -0.0145 -0.91498 -2.67684 H -1.27561 1.55039 0.38439 H -1.27519 -1.06638 0.38313 H 0.7077 -2.16636 -0.62058 H 0.70711 2.65202 -0.61735 H 1.98204 1.47291 1.20132 H 1.98154 -0.98893 1.20018 H 3.64491 0.24316 -2.08088 H 4.8757 0.24302 -0.68666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,4) 1.5178 estimate D2E/DX2 ! ! R3 R(1,16) 1.0781 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 estimate D2E/DX2 ! ! R5 R(2,17) 1.0782 estimate D2E/DX2 ! ! R6 R(3,6) 1.5538 estimate D2E/DX2 ! ! R7 R(3,7) 1.5507 estimate D2E/DX2 ! ! R8 R(3,18) 1.1071 estimate D2E/DX2 ! ! R9 R(4,5) 1.5538 estimate D2E/DX2 ! ! R10 R(4,8) 1.5507 estimate D2E/DX2 ! ! R11 R(4,19) 1.1071 estimate D2E/DX2 ! ! R12 R(5,6) 1.5576 estimate D2E/DX2 ! ! R13 R(5,9) 1.4439 estimate D2E/DX2 ! ! R14 R(5,20) 1.1068 estimate D2E/DX2 ! ! R15 R(6,10) 1.4438 estimate D2E/DX2 ! ! R16 R(6,21) 1.1068 estimate D2E/DX2 ! ! R17 R(7,8) 1.5441 estimate D2E/DX2 ! ! R18 R(7,14) 1.1048 estimate D2E/DX2 ! ! R19 R(7,15) 1.1036 estimate D2E/DX2 ! ! R20 R(8,12) 1.1048 estimate D2E/DX2 ! ! R21 R(8,13) 1.1036 estimate D2E/DX2 ! ! R22 R(9,11) 1.4386 estimate D2E/DX2 ! ! R23 R(10,11) 1.4386 estimate D2E/DX2 ! ! R24 R(11,22) 1.0991 estimate D2E/DX2 ! ! R25 R(11,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5832 estimate D2E/DX2 ! ! A2 A(2,1,16) 126.242 estimate D2E/DX2 ! ! A3 A(4,1,16) 119.1685 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5818 estimate D2E/DX2 ! ! A5 A(1,2,17) 126.2383 estimate D2E/DX2 ! ! A6 A(3,2,17) 119.1736 estimate D2E/DX2 ! ! A7 A(2,3,6) 105.7265 estimate D2E/DX2 ! ! A8 A(2,3,7) 107.3625 estimate D2E/DX2 ! ! A9 A(2,3,18) 113.1477 estimate D2E/DX2 ! ! A10 A(6,3,7) 109.2913 estimate D2E/DX2 ! ! A11 A(6,3,18) 110.4729 estimate D2E/DX2 ! ! A12 A(7,3,18) 110.6447 estimate D2E/DX2 ! ! A13 A(1,4,5) 105.7332 estimate D2E/DX2 ! ! A14 A(1,4,8) 107.37 estimate D2E/DX2 ! ! A15 A(1,4,19) 113.14 estimate D2E/DX2 ! ! A16 A(5,4,8) 109.2807 estimate D2E/DX2 ! ! A17 A(5,4,19) 110.4617 estimate D2E/DX2 ! ! A18 A(8,4,19) 110.6597 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.6948 estimate D2E/DX2 ! ! A20 A(4,5,9) 111.7621 estimate D2E/DX2 ! ! A21 A(4,5,20) 111.8009 estimate D2E/DX2 ! ! A22 A(6,5,9) 105.2162 estimate D2E/DX2 ! ! A23 A(6,5,20) 114.1109 estimate D2E/DX2 ! ! A24 A(9,5,20) 103.9664 estimate D2E/DX2 ! ! A25 A(3,6,5) 109.6948 estimate D2E/DX2 ! ! A26 A(3,6,10) 111.7809 estimate D2E/DX2 ! ! A27 A(3,6,21) 111.7828 estimate D2E/DX2 ! ! A28 A(5,6,10) 105.218 estimate D2E/DX2 ! ! A29 A(5,6,21) 114.1115 estimate D2E/DX2 ! ! A30 A(10,6,21) 103.9656 estimate D2E/DX2 ! ! A31 A(3,7,8) 110.0028 estimate D2E/DX2 ! ! A32 A(3,7,14) 109.2599 estimate D2E/DX2 ! ! A33 A(3,7,15) 109.5214 estimate D2E/DX2 ! ! A34 A(8,7,14) 110.933 estimate D2E/DX2 ! ! A35 A(8,7,15) 110.5338 estimate D2E/DX2 ! ! A36 A(14,7,15) 106.5184 estimate D2E/DX2 ! ! A37 A(4,8,7) 109.9962 estimate D2E/DX2 ! ! A38 A(4,8,12) 109.2557 estimate D2E/DX2 ! ! A39 A(4,8,13) 109.5302 estimate D2E/DX2 ! ! A40 A(7,8,12) 110.9266 estimate D2E/DX2 ! ! A41 A(7,8,13) 110.5396 estimate D2E/DX2 ! ! A42 A(12,8,13) 106.5214 estimate D2E/DX2 ! ! A43 A(5,9,11) 109.4744 estimate D2E/DX2 ! ! A44 A(6,10,11) 109.4726 estimate D2E/DX2 ! ! A45 A(9,11,10) 107.1816 estimate D2E/DX2 ! ! A46 A(9,11,22) 109.5431 estimate D2E/DX2 ! ! A47 A(9,11,23) 107.3551 estimate D2E/DX2 ! ! A48 A(10,11,22) 109.5444 estimate D2E/DX2 ! ! A49 A(10,11,23) 107.3418 estimate D2E/DX2 ! ! A50 A(22,11,23) 115.5375 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0058 estimate D2E/DX2 ! ! D2 D(4,1,2,17) -179.083 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 179.0672 estimate D2E/DX2 ! ! D4 D(16,1,2,17) -0.01 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -59.0718 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 57.5155 estimate D2E/DX2 ! ! D7 D(2,1,4,19) 179.9069 estimate D2E/DX2 ! ! D8 D(16,1,4,5) 121.7844 estimate D2E/DX2 ! ! D9 D(16,1,4,8) -121.6282 estimate D2E/DX2 ! ! D10 D(16,1,4,19) 0.7631 estimate D2E/DX2 ! ! D11 D(1,2,3,6) 59.0852 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -57.5076 estimate D2E/DX2 ! ! D13 D(1,2,3,18) -179.8797 estimate D2E/DX2 ! ! D14 D(17,2,3,6) -121.7673 estimate D2E/DX2 ! ! D15 D(17,2,3,7) 121.6399 estimate D2E/DX2 ! ! D16 D(17,2,3,18) -0.7322 estimate D2E/DX2 ! ! D17 D(2,3,6,5) -55.9646 estimate D2E/DX2 ! ! D18 D(2,3,6,10) -172.2772 estimate D2E/DX2 ! ! D19 D(2,3,6,21) 71.6469 estimate D2E/DX2 ! ! D20 D(7,3,6,5) 59.3143 estimate D2E/DX2 ! ! D21 D(7,3,6,10) -56.9982 estimate D2E/DX2 ! ! D22 D(7,3,6,21) -173.0741 estimate D2E/DX2 ! ! D23 D(18,3,6,5) -178.72 estimate D2E/DX2 ! ! D24 D(18,3,6,10) 64.9675 estimate D2E/DX2 ! ! D25 D(18,3,6,21) -51.1084 estimate D2E/DX2 ! ! D26 D(2,3,7,8) 54.7245 estimate D2E/DX2 ! ! D27 D(2,3,7,14) 176.7264 estimate D2E/DX2 ! ! D28 D(2,3,7,15) -66.9508 estimate D2E/DX2 ! ! D29 D(6,3,7,8) -59.5004 estimate D2E/DX2 ! ! D30 D(6,3,7,14) 62.5015 estimate D2E/DX2 ! ! D31 D(6,3,7,15) 178.8243 estimate D2E/DX2 ! ! D32 D(18,3,7,8) 178.6374 estimate D2E/DX2 ! ! D33 D(18,3,7,14) -59.3607 estimate D2E/DX2 ! ! D34 D(18,3,7,15) 56.9621 estimate D2E/DX2 ! ! D35 D(1,4,5,6) 55.9433 estimate D2E/DX2 ! ! D36 D(1,4,5,9) 172.2424 estimate D2E/DX2 ! ! D37 D(1,4,5,20) -71.6812 estimate D2E/DX2 ! ! D38 D(8,4,5,6) -59.3428 estimate D2E/DX2 ! ! D39 D(8,4,5,9) 56.9563 estimate D2E/DX2 ! ! D40 D(8,4,5,20) 173.0327 estimate D2E/DX2 ! ! D41 D(19,4,5,6) 178.6871 estimate D2E/DX2 ! ! D42 D(19,4,5,9) -65.0138 estimate D2E/DX2 ! ! D43 D(19,4,5,20) 51.0625 estimate D2E/DX2 ! ! D44 D(1,4,8,7) -54.7022 estimate D2E/DX2 ! ! D45 D(1,4,8,12) -176.6893 estimate D2E/DX2 ! ! D46 D(1,4,8,13) 66.9818 estimate D2E/DX2 ! ! D47 D(5,4,8,7) 59.5291 estimate D2E/DX2 ! ! D48 D(5,4,8,12) -62.458 estimate D2E/DX2 ! ! D49 D(5,4,8,13) -178.7869 estimate D2E/DX2 ! ! D50 D(19,4,8,7) -178.62 estimate D2E/DX2 ! ! D51 D(19,4,8,12) 59.3929 estimate D2E/DX2 ! ! D52 D(19,4,8,13) -56.9361 estimate D2E/DX2 ! ! D53 D(4,5,6,3) 0.0121 estimate D2E/DX2 ! ! D54 D(4,5,6,10) 120.3972 estimate D2E/DX2 ! ! D55 D(4,5,6,21) -126.2888 estimate D2E/DX2 ! ! D56 D(9,5,6,3) -120.3497 estimate D2E/DX2 ! ! D57 D(9,5,6,10) 0.0354 estimate D2E/DX2 ! ! D58 D(9,5,6,21) 113.3493 estimate D2E/DX2 ! ! D59 D(20,5,6,3) 126.3369 estimate D2E/DX2 ! ! D60 D(20,5,6,10) -113.278 estimate D2E/DX2 ! ! D61 D(20,5,6,21) 0.0359 estimate D2E/DX2 ! ! D62 D(4,5,9,11) -107.7815 estimate D2E/DX2 ! ! D63 D(6,5,9,11) 11.2072 estimate D2E/DX2 ! ! D64 D(20,5,9,11) 131.4648 estimate D2E/DX2 ! ! D65 D(3,6,10,11) 107.734 estimate D2E/DX2 ! ! D66 D(5,6,10,11) -11.2659 estimate D2E/DX2 ! ! D67 D(21,6,10,11) -131.5246 estimate D2E/DX2 ! ! D68 D(3,7,8,4) -0.0159 estimate D2E/DX2 ! ! D69 D(3,7,8,12) 120.9733 estimate D2E/DX2 ! ! D70 D(3,7,8,13) -121.0964 estimate D2E/DX2 ! ! D71 D(14,7,8,4) -121.0188 estimate D2E/DX2 ! ! D72 D(14,7,8,12) -0.0297 estimate D2E/DX2 ! ! D73 D(14,7,8,13) 117.9007 estimate D2E/DX2 ! ! D74 D(15,7,8,4) 121.0542 estimate D2E/DX2 ! ! D75 D(15,7,8,12) -117.9566 estimate D2E/DX2 ! ! D76 D(15,7,8,13) -0.0263 estimate D2E/DX2 ! ! D77 D(5,9,11,10) -18.4564 estimate D2E/DX2 ! ! D78 D(5,9,11,22) 100.3156 estimate D2E/DX2 ! ! D79 D(5,9,11,23) -133.5126 estimate D2E/DX2 ! ! D80 D(6,10,11,9) 18.4808 estimate D2E/DX2 ! ! D81 D(6,10,11,22) -100.2903 estimate D2E/DX2 ! ! D82 D(6,10,11,23) 133.5459 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 -0.495356 0.913313 0.000000 2 6 0 -0.495155 -0.428714 -0.000726 3 6 0 0.733163 -1.059573 -0.630723 4 6 0 0.732847 1.545267 -0.629195 5 6 0 1.943614 1.021284 0.191617 6 6 0 1.943692 -0.536281 0.190852 7 6 0 0.832372 -0.528257 -2.084219 8 6 0 0.832424 1.015859 -2.083302 9 8 0 3.201177 1.400602 -0.407894 10 8 0 3.201588 -0.914910 -0.408218 11 6 0 3.820675 0.243030 -0.995891 12 1 0 1.751352 1.410726 -2.552696 13 1 0 -0.014084 1.403429 -2.675802 14 1 0 1.750955 -0.922727 -2.554519 15 1 0 -0.014500 -0.914977 -2.676836 16 1 0 -1.275605 1.550387 0.384387 17 1 0 -1.275185 -1.066382 0.383126 18 1 0 0.707696 -2.166360 -0.620583 19 1 0 0.707112 2.652019 -0.617350 20 1 0 1.982044 1.472910 1.201316 21 1 0 1.981536 -0.988928 1.200178 22 1 0 3.644912 0.243164 -2.080876 23 1 0 4.875705 0.243021 -0.686664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342027 0.000000 3 C 2.408184 1.517776 0.000000 4 C 1.517806 2.408228 2.604840 0.000000 5 C 2.448867 2.843780 2.543895 1.553785 0.000000 6 C 2.843713 2.448724 1.553770 2.543907 1.557565 7 C 2.860936 2.472485 1.550738 2.535055 2.969068 8 C 2.472582 2.861185 2.535203 1.550682 2.531804 9 O 3.750758 4.144280 3.491877 2.482449 1.443870 10 O 4.144446 3.750779 2.482651 3.492275 2.385613 11 C 4.479866 4.479730 3.370883 3.371197 2.353553 12 H 3.436768 3.865603 3.291362 2.180667 2.778468 13 H 2.762563 3.277836 3.287416 2.183260 3.492951 14 H 3.865556 3.436702 2.180738 3.291567 3.370098 15 H 3.277090 2.762073 2.183228 3.286968 3.976348 16 H 1.078149 2.162003 3.446373 2.249723 3.268101 17 H 2.161969 1.078151 2.249755 3.446403 3.841314 18 H 3.364052 2.202382 1.107126 3.711722 3.514006 19 H 2.202305 3.364014 3.711708 1.107115 2.200605 20 H 2.809594 3.346281 3.365938 2.217318 1.106768 21 H 3.345735 2.808916 2.217121 3.365706 2.249352 22 H 4.681983 4.681730 3.504048 3.504707 2.943486 23 H 5.456106 5.455995 4.342872 4.343089 3.158200 6 7 8 9 10 6 C 0.000000 7 C 2.532004 0.000000 8 C 2.969147 1.544116 0.000000 9 O 2.385641 3.484509 2.926775 0.000000 10 O 1.443796 2.927740 3.485214 2.315512 0.000000 11 C 2.353455 3.272506 3.272518 1.438573 1.438559 12 H 3.369701 2.196281 1.104844 2.588874 3.480022 13 H 3.976565 2.190404 1.103559 3.934631 4.566966 14 H 2.779128 1.104800 2.196329 3.479799 2.590561 15 H 3.493073 1.103603 2.190363 4.566244 3.935715 16 H 3.841290 3.854652 3.289224 4.548815 5.172153 17 H 3.267896 3.289250 3.854998 5.171996 4.548699 18 H 2.200743 2.200263 3.504514 4.357281 2.798343 19 H 3.513912 3.504504 2.200395 2.798263 4.357652 20 H 2.249301 4.015116 3.509877 2.020166 3.127231 21 H 1.106824 3.509994 4.015080 3.127822 2.020134 22 H 2.943201 2.916416 2.916702 2.082170 2.082176 23 H 3.158171 4.347019 4.346953 2.054690 2.054508 11 12 13 14 15 11 C 0.000000 12 H 2.840643 0.000000 13 H 4.344422 1.769738 0.000000 14 H 2.841136 2.333454 2.922512 0.000000 15 H 4.344551 2.922762 2.318406 1.769704 0.000000 16 H 5.439340 4.220004 3.313275 4.890146 4.127892 17 H 5.439121 4.890301 4.128848 4.219943 3.312947 18 H 3.954321 4.197359 4.181900 2.524900 2.513106 19 H 3.954845 2.525235 2.513230 4.197742 4.181587 20 H 3.117834 3.761608 4.361353 4.460804 4.972751 21 H 3.118152 4.460425 4.972835 3.762353 4.361292 22 H 1.099129 2.274068 3.884379 2.273920 3.884296 23 H 1.099413 3.821936 5.404929 3.822553 5.405169 16 17 18 19 20 16 H 0.000000 17 H 2.616769 0.000000 18 H 4.331011 2.479758 0.000000 19 H 2.479564 4.330931 4.818380 0.000000 20 H 3.359413 4.210342 4.264688 2.514616 0.000000 21 H 4.209822 3.358542 2.514793 4.264277 2.461838 22 H 5.656663 5.656286 4.070074 4.071260 3.879457 23 H 6.379261 6.379062 4.814746 4.815106 3.667475 21 22 23 21 H 0.000000 22 H 3.879457 0.000000 23 H 3.667981 1.859752 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021377 -0.670418 -0.659448 2 6 0 -2.021176 0.671609 -0.658722 3 6 0 -0.792858 1.302468 -0.028725 4 6 0 -0.793174 -1.302372 -0.030253 5 6 0 0.417593 -0.778389 -0.851065 6 6 0 0.417671 0.779176 -0.850300 7 6 0 -0.693649 0.771152 1.424771 8 6 0 -0.693597 -0.772964 1.423854 9 8 0 1.675156 -1.157707 -0.251554 10 8 0 1.675567 1.157805 -0.251230 11 6 0 2.294654 -0.000135 0.336443 12 1 0 0.225331 -1.167831 1.893248 13 1 0 -1.540105 -1.160534 2.016354 14 1 0 0.224934 1.165622 1.895071 15 1 0 -1.540521 1.157872 2.017388 16 1 0 -2.801626 -1.307492 -1.043835 17 1 0 -2.801206 1.309277 -1.042574 18 1 0 -0.818325 2.409255 -0.038865 19 1 0 -0.818909 -2.409124 -0.042098 20 1 0 0.456023 -1.230015 -1.860764 21 1 0 0.455515 1.231823 -1.859626 22 1 0 2.118891 -0.000269 1.421428 23 1 0 3.349684 -0.000126 0.027216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948156 1.1848615 1.0821524 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1316007290 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580167547 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27741 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06639 -0.98003 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63808 -0.61419 -0.59073 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50802 -0.49502 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43074 -0.42883 -0.40659 -0.40356 Alpha occ. eigenvalues -- -0.39714 -0.38516 -0.37262 -0.35263 -0.32932 Alpha occ. eigenvalues -- -0.32198 -0.30264 -0.30191 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23696 Alpha virt. eigenvalues -- 0.01186 0.07740 0.09617 0.10964 0.12298 Alpha virt. eigenvalues -- 0.13057 0.13836 0.14128 0.15497 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17182 0.19826 0.20077 0.21003 Alpha virt. eigenvalues -- 0.21292 0.22474 0.22575 0.24147 0.24396 Alpha virt. eigenvalues -- 0.25301 0.27977 0.31423 0.34446 0.39521 Alpha virt. eigenvalues -- 0.42256 0.48621 0.49997 0.51479 0.53132 Alpha virt. eigenvalues -- 0.54809 0.55662 0.56265 0.59280 0.59885 Alpha virt. eigenvalues -- 0.60433 0.62273 0.63954 0.64071 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71029 0.71289 0.76818 Alpha virt. eigenvalues -- 0.79118 0.80526 0.80980 0.82926 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84421 0.85293 0.85983 0.86572 Alpha virt. eigenvalues -- 0.87998 0.89805 0.91346 0.91368 0.93357 Alpha virt. eigenvalues -- 0.93760 0.94214 0.96163 1.03117 1.03661 Alpha virt. eigenvalues -- 1.07405 1.10331 1.11335 1.16170 1.17367 Alpha virt. eigenvalues -- 1.20411 1.22203 1.25956 1.30553 1.33186 Alpha virt. eigenvalues -- 1.37715 1.39367 1.49008 1.49428 1.53746 Alpha virt. eigenvalues -- 1.58184 1.58975 1.63597 1.64046 1.67746 Alpha virt. eigenvalues -- 1.69802 1.71823 1.73123 1.76147 1.77606 Alpha virt. eigenvalues -- 1.79278 1.82327 1.82698 1.86577 1.89713 Alpha virt. eigenvalues -- 1.92386 1.93221 1.96644 1.99084 2.00902 Alpha virt. eigenvalues -- 2.02535 2.04853 2.05056 2.07262 2.10160 Alpha virt. eigenvalues -- 2.11854 2.12482 2.18821 2.19879 2.20267 Alpha virt. eigenvalues -- 2.23603 2.25156 2.30638 2.35096 2.37161 Alpha virt. eigenvalues -- 2.38496 2.40624 2.42823 2.43779 2.44718 Alpha virt. eigenvalues -- 2.47301 2.53454 2.57482 2.60870 2.66167 Alpha virt. eigenvalues -- 2.66687 2.69710 2.69734 2.73106 2.77434 Alpha virt. eigenvalues -- 2.78655 2.82344 2.87190 2.89516 2.91329 Alpha virt. eigenvalues -- 2.99831 3.15190 3.99736 4.17099 4.18448 Alpha virt. eigenvalues -- 4.26443 4.28146 4.41678 4.42832 4.55714 Alpha virt. eigenvalues -- 4.56499 4.70944 5.02841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983972 0.652720 -0.049399 0.343050 -0.036277 -0.016836 2 C 0.652720 4.984041 0.342967 -0.049406 -0.016840 -0.036278 3 C -0.049399 0.342967 5.068223 0.008560 -0.046603 0.344423 4 C 0.343050 -0.049406 0.008560 5.068064 0.344447 -0.046611 5 C -0.036277 -0.016840 -0.046603 0.344447 4.901153 0.326145 6 C -0.016836 -0.036278 0.344423 -0.046611 0.326145 4.901014 7 C -0.034152 -0.027277 0.345121 -0.039874 -0.024033 -0.025004 8 C -0.027289 -0.034135 -0.039867 0.345140 -0.025014 -0.024026 9 O 0.002648 0.000858 -0.001108 -0.046735 0.219219 -0.031240 10 O 0.000858 0.002648 -0.046718 -0.001097 -0.031257 0.219261 11 C -0.000137 -0.000136 0.000727 0.000739 -0.053688 -0.053678 12 H 0.005231 0.000924 0.001512 -0.033163 -0.010024 0.002705 13 H -0.004719 0.002034 0.001721 -0.030134 0.004390 0.000180 14 H 0.000926 0.005231 -0.033157 0.001515 0.002702 -0.010005 15 H 0.002038 -0.004728 -0.030136 0.001718 0.000180 0.004390 16 H 0.367392 -0.047092 0.005331 -0.044071 0.002530 -0.000006 17 H -0.047091 0.367392 -0.044070 0.005331 -0.000007 0.002528 18 H 0.006465 -0.033897 0.369559 -0.000038 0.005105 -0.035556 19 H -0.033904 0.006466 -0.000038 0.369553 -0.035566 0.005105 20 H 0.001911 0.001163 0.003153 -0.057156 0.374888 -0.034085 21 H 0.001160 0.001915 -0.057197 0.003151 -0.034080 0.374893 22 H -0.000114 -0.000114 0.002596 0.002593 0.002406 0.002389 23 H 0.000015 0.000015 -0.000398 -0.000398 0.002734 0.002743 7 8 9 10 11 12 1 C -0.034152 -0.027289 0.002648 0.000858 -0.000137 0.005231 2 C -0.027277 -0.034135 0.000858 0.002648 -0.000136 0.000924 3 C 0.345121 -0.039867 -0.001108 -0.046718 0.000727 0.001512 4 C -0.039874 0.345140 -0.046735 -0.001097 0.000739 -0.033163 5 C -0.024033 -0.025014 0.219219 -0.031257 -0.053688 -0.010024 6 C -0.025004 -0.024026 -0.031240 0.219261 -0.053678 0.002705 7 C 5.092623 0.356040 0.000943 -0.002124 0.000535 -0.034281 8 C 0.356040 5.092588 -0.002152 0.000938 0.000529 0.360276 9 O 0.000943 -0.002152 8.286439 -0.046044 0.254736 0.010308 10 O -0.002124 0.000938 -0.046044 8.286369 0.254744 -0.000406 11 C 0.000535 0.000529 0.254736 0.254744 4.660992 -0.000878 12 H -0.034281 0.360276 0.010308 -0.000406 -0.000878 0.592687 13 H -0.031225 0.368147 0.000185 -0.000018 0.000028 -0.035482 14 H 0.360279 -0.034277 -0.000406 0.010270 -0.000874 -0.010895 15 H 0.368141 -0.031228 -0.000019 0.000183 0.000028 0.004336 16 H -0.000178 0.003724 -0.000059 0.000003 0.000001 -0.000204 17 H 0.003724 -0.000178 0.000003 -0.000059 0.000001 0.000021 18 H -0.040305 0.005117 -0.000068 0.000921 -0.000360 -0.000133 19 H 0.005118 -0.040288 0.000921 -0.000068 -0.000360 -0.001190 20 H 0.000034 0.005562 -0.044319 0.002535 0.005780 0.000241 21 H 0.005564 0.000035 0.002536 -0.044321 0.005785 -0.000033 22 H -0.001002 -0.000998 -0.052614 -0.052594 0.347654 0.000131 23 H 0.000144 0.000144 -0.034340 -0.034355 0.371796 0.000142 13 14 15 16 17 18 1 C -0.004719 0.000926 0.002038 0.367392 -0.047091 0.006465 2 C 0.002034 0.005231 -0.004728 -0.047092 0.367392 -0.033897 3 C 0.001721 -0.033157 -0.030136 0.005331 -0.044070 0.369559 4 C -0.030134 0.001515 0.001718 -0.044071 0.005331 -0.000038 5 C 0.004390 0.002702 0.000180 0.002530 -0.000007 0.005105 6 C 0.000180 -0.010005 0.004390 -0.000006 0.002528 -0.035556 7 C -0.031225 0.360279 0.368141 -0.000178 0.003724 -0.040305 8 C 0.368147 -0.034277 -0.031228 0.003724 -0.000178 0.005117 9 O 0.000185 -0.000406 -0.000019 -0.000059 0.000003 -0.000068 10 O -0.000018 0.010270 0.000183 0.000003 -0.000059 0.000921 11 C 0.000028 -0.000874 0.000028 0.000001 0.000001 -0.000360 12 H -0.035482 -0.010895 0.004336 -0.000204 0.000021 -0.000133 13 H 0.593550 0.004334 -0.011336 0.000540 -0.000009 -0.000147 14 H 0.004334 0.592736 -0.035490 0.000021 -0.000204 -0.001193 15 H -0.011336 -0.035490 0.593576 -0.000009 0.000541 -0.002429 16 H 0.000540 0.000021 -0.000009 0.592859 -0.006085 -0.000115 17 H -0.000009 -0.000204 0.000541 -0.006085 0.592858 -0.006160 18 H -0.000147 -0.001193 -0.002429 -0.000115 -0.006160 0.608503 19 H -0.002433 -0.000133 -0.000147 -0.006161 -0.000115 0.000001 20 H -0.000132 -0.000033 0.000008 0.000256 0.000006 -0.000130 21 H 0.000008 0.000239 -0.000132 0.000006 0.000258 -0.004827 22 H 0.000003 0.000134 0.000004 0.000001 0.000001 0.000075 23 H -0.000002 0.000142 -0.000002 0.000000 0.000000 -0.000002 19 20 21 22 23 1 C -0.033904 0.001911 0.001160 -0.000114 0.000015 2 C 0.006466 0.001163 0.001915 -0.000114 0.000015 3 C -0.000038 0.003153 -0.057197 0.002596 -0.000398 4 C 0.369553 -0.057156 0.003151 0.002593 -0.000398 5 C -0.035566 0.374888 -0.034080 0.002406 0.002734 6 C 0.005105 -0.034085 0.374893 0.002389 0.002743 7 C 0.005118 0.000034 0.005564 -0.001002 0.000144 8 C -0.040288 0.005562 0.000035 -0.000998 0.000144 9 O 0.000921 -0.044319 0.002536 -0.052614 -0.034340 10 O -0.000068 0.002535 -0.044321 -0.052594 -0.034355 11 C -0.000360 0.005780 0.005785 0.347654 0.371796 12 H -0.001190 0.000241 -0.000033 0.000131 0.000142 13 H -0.002433 -0.000132 0.000008 0.000003 -0.000002 14 H -0.000133 -0.000033 0.000239 0.000134 0.000142 15 H -0.000147 0.000008 -0.000132 0.000004 -0.000002 16 H -0.006161 0.000256 0.000006 0.000001 0.000000 17 H -0.000115 0.000006 0.000258 0.000001 0.000000 18 H 0.000001 -0.000130 -0.004827 0.000075 -0.000002 19 H 0.608517 -0.004829 -0.000130 0.000075 -0.000002 20 H -0.004829 0.607821 -0.005356 -0.000563 0.000197 21 H -0.000130 -0.005356 0.607863 -0.000563 0.000197 22 H 0.000075 -0.000563 -0.000563 0.684273 -0.062510 23 H -0.000002 0.000197 0.000197 -0.062510 0.604570 Mulliken charges: 1 1 C -0.118464 2 C -0.118472 3 C -0.145200 4 C -0.145176 5 C 0.127491 6 C 0.127549 7 C -0.278813 8 C -0.278789 9 O -0.519693 10 O -0.519669 11 C 0.206036 12 H 0.148177 13 H 0.140518 14 H 0.148141 15 H 0.140514 16 H 0.131320 17 H 0.131318 18 H 0.129617 19 H 0.129610 20 H 0.143049 21 H 0.143029 22 H 0.128737 23 H 0.149170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012856 2 C 0.012846 3 C -0.015583 4 C -0.015565 5 C 0.270541 6 C 0.270578 7 C 0.009843 8 C 0.009906 9 O -0.519693 10 O -0.519669 11 C 0.483943 Electronic spatial extent (au): = 1324.6775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3631 Y= 0.0002 Z= 0.1178 Tot= 1.3682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5437 YY= -66.7327 ZZ= -63.3254 XY= -0.0011 XZ= 2.0298 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3236 YY= -1.8655 ZZ= 1.5419 XY= -0.0011 XZ= 2.0298 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3005 YYY= 0.0063 ZZZ= -2.7029 XYY= -9.5773 XXY= -0.0051 XXZ= 1.7876 XZZ= 6.5493 YZZ= -0.0027 YYZ= -2.7130 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.8011 YYYY= -450.9219 ZZZZ= -383.5294 XXXY= -0.0101 XXXZ= 15.5627 YYYX= -0.0051 YYYZ= 0.0052 ZZZX= -8.5327 ZZZY= 0.0065 XXYY= -233.9766 XXZZ= -209.4003 YYZZ= -136.5727 XXYZ= 0.0007 YYXZ= 4.0941 ZZXY= 0.0069 N-N= 6.751316007290D+02 E-N=-2.515427753281D+03 KE= 4.958034244733D+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 0.004595041 -0.001258499 -0.002558546 2 6 0.004571751 0.001270243 -0.002551571 3 6 -0.002730482 -0.001780952 0.004827037 4 6 -0.002735918 0.001788564 0.004889554 5 6 0.012814787 0.007444963 -0.002856871 6 6 0.012794082 -0.007472937 -0.002790985 7 6 0.003380204 -0.007563141 -0.007588864 8 6 0.003441595 0.007563501 -0.007581037 9 8 0.003178508 -0.013092148 -0.004410337 10 8 0.003161557 0.013082426 -0.004428330 11 6 -0.018845394 -0.000017720 0.023544716 12 1 -0.005321288 -0.001210525 0.002950146 13 1 0.003978357 -0.000762464 0.004245990 14 1 -0.005287999 0.001208020 0.002943642 15 1 0.004002961 0.000758509 0.004255528 16 1 -0.006982631 -0.000398321 0.003541899 17 1 -0.006982471 0.000387252 0.003532238 18 1 0.000224373 0.008642895 0.001040245 19 1 0.000222357 -0.008635613 0.000997176 20 1 -0.006833229 -0.006233289 -0.006239056 21 1 -0.006813787 0.006259654 -0.006262448 22 1 0.007526711 0.000005482 0.000022854 23 1 -0.001359085 0.000014096 -0.009522979 ------------------------------------------------------------------- Cartesian Forces: Max 0.023544716 RMS 0.006554538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013083838 RMS 0.003040316 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01258 0.01616 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04367 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15987 0.15998 Eigenvalues --- 0.16291 0.18921 0.20781 0.23746 0.24148 Eigenvalues --- 0.25432 0.25786 0.27144 0.27713 0.27804 Eigenvalues --- 0.29930 0.32906 0.32907 0.32939 0.32945 Eigenvalues --- 0.33152 0.33157 0.33287 0.33292 0.33747 Eigenvalues --- 0.33779 0.36132 0.36219 0.36219 0.36262 Eigenvalues --- 0.39146 0.39356 0.50946 RFO step: Lambda=-7.83808540D-03 EMin= 3.62554163D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02384991 RMS(Int)= 0.00060763 Iteration 2 RMS(Cart)= 0.00054793 RMS(Int)= 0.00029730 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53606 -0.00450 0.00000 -0.01018 -0.01029 2.52577 R2 2.86824 0.00116 0.00000 0.00190 0.00185 2.87009 R3 2.03741 0.00608 0.00000 0.01643 0.01643 2.05384 R4 2.86818 0.00117 0.00000 0.00193 0.00189 2.87007 R5 2.03741 0.00608 0.00000 0.01643 0.01643 2.05384 R6 2.93620 -0.00192 0.00000 -0.00700 -0.00688 2.92932 R7 2.93047 -0.00017 0.00000 0.00117 0.00109 2.93157 R8 2.09217 -0.00864 0.00000 -0.02563 -0.02563 2.06653 R9 2.93623 -0.00192 0.00000 -0.00699 -0.00687 2.92936 R10 2.93036 -0.00017 0.00000 0.00123 0.00115 2.93151 R11 2.09214 -0.00863 0.00000 -0.02561 -0.02561 2.06654 R12 2.94337 -0.00464 0.00000 -0.01548 -0.01530 2.92807 R13 2.72852 -0.00484 0.00000 -0.01185 -0.01190 2.71662 R14 2.09149 -0.00847 0.00000 -0.02512 -0.02512 2.06637 R15 2.72838 -0.00483 0.00000 -0.01181 -0.01186 2.71652 R16 2.09160 -0.00850 0.00000 -0.02522 -0.02522 2.06638 R17 2.91796 0.00364 0.00000 0.01773 0.01749 2.93545 R18 2.08777 -0.00608 0.00000 -0.01791 -0.01791 2.06986 R19 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06900 R20 2.08785 -0.00611 0.00000 -0.01801 -0.01801 2.06985 R21 2.08542 -0.00560 0.00000 -0.01643 -0.01643 2.06899 R22 2.71851 -0.01308 0.00000 -0.03318 -0.03305 2.68546 R23 2.71848 -0.01308 0.00000 -0.03315 -0.03302 2.68547 R24 2.07705 -0.00123 0.00000 -0.00355 -0.00355 2.07350 R25 2.07759 -0.00398 0.00000 -0.01153 -0.01153 2.06606 A1 1.99985 -0.00018 0.00000 -0.00585 -0.00591 1.99395 A2 2.20334 -0.00494 0.00000 -0.02706 -0.02704 2.17630 A3 2.07988 0.00513 0.00000 0.03298 0.03301 2.11289 A4 1.99983 -0.00018 0.00000 -0.00585 -0.00591 1.99392 A5 2.20327 -0.00493 0.00000 -0.02702 -0.02700 2.17628 A6 2.07997 0.00512 0.00000 0.03294 0.03296 2.11293 A7 1.84528 0.00091 0.00000 0.01538 0.01540 1.86068 A8 1.87383 0.00149 0.00000 0.01249 0.01252 1.88635 A9 1.97480 -0.00102 0.00000 -0.01284 -0.01281 1.96199 A10 1.90749 -0.00100 0.00000 -0.00725 -0.00727 1.90022 A11 1.92812 -0.00022 0.00000 -0.01028 -0.01031 1.91780 A12 1.93111 -0.00011 0.00000 0.00339 0.00328 1.93439 A13 1.84539 0.00092 0.00000 0.01534 0.01536 1.86075 A14 1.87396 0.00149 0.00000 0.01246 0.01248 1.88644 A15 1.97467 -0.00102 0.00000 -0.01278 -0.01275 1.96192 A16 1.90731 -0.00101 0.00000 -0.00725 -0.00727 1.90004 A17 1.92792 -0.00021 0.00000 -0.01010 -0.01014 1.91778 A18 1.93138 -0.00012 0.00000 0.00322 0.00311 1.93449 A19 1.91454 0.00027 0.00000 -0.00340 -0.00355 1.91099 A20 1.95062 0.00337 0.00000 0.03613 0.03603 1.98665 A21 1.95129 -0.00291 0.00000 -0.03711 -0.03852 1.91277 A22 1.83637 -0.00156 0.00000 -0.00047 -0.00064 1.83573 A23 1.99161 -0.00099 0.00000 -0.03051 -0.03164 1.95997 A24 1.81456 0.00220 0.00000 0.04218 0.04286 1.85742 A25 1.91453 0.00027 0.00000 -0.00344 -0.00358 1.91096 A26 1.95094 0.00336 0.00000 0.03600 0.03590 1.98684 A27 1.95098 -0.00290 0.00000 -0.03695 -0.03836 1.91262 A28 1.83640 -0.00156 0.00000 -0.00049 -0.00066 1.83574 A29 1.99162 -0.00099 0.00000 -0.03052 -0.03165 1.95997 A30 1.81454 0.00220 0.00000 0.04218 0.04286 1.85740 A31 1.91991 -0.00145 0.00000 -0.01050 -0.01051 1.90940 A32 1.90694 0.00013 0.00000 -0.00066 -0.00060 1.90634 A33 1.91151 -0.00082 0.00000 -0.01313 -0.01309 1.89842 A34 1.93615 0.00126 0.00000 0.01252 0.01243 1.94857 A35 1.92918 0.00114 0.00000 0.01006 0.00998 1.93915 A36 1.85910 -0.00024 0.00000 0.00177 0.00163 1.86073 A37 1.91980 -0.00145 0.00000 -0.01044 -0.01045 1.90934 A38 1.90687 0.00012 0.00000 -0.00071 -0.00065 1.90622 A39 1.91166 -0.00082 0.00000 -0.01313 -0.01309 1.89857 A40 1.93603 0.00127 0.00000 0.01259 0.01249 1.94853 A41 1.92928 0.00113 0.00000 0.00999 0.00991 1.93919 A42 1.85915 -0.00024 0.00000 0.00174 0.00161 1.86076 A43 1.91069 -0.00019 0.00000 -0.00800 -0.00774 1.90295 A44 1.91066 -0.00020 0.00000 -0.00799 -0.00773 1.90293 A45 1.87067 0.00350 0.00000 0.01806 0.01781 1.88848 A46 1.91189 0.00109 0.00000 0.00980 0.00965 1.92154 A47 1.87370 0.00157 0.00000 0.02203 0.02134 1.89504 A48 1.91191 0.00110 0.00000 0.00988 0.00973 1.92164 A49 1.87347 0.00159 0.00000 0.02220 0.02151 1.89498 A50 2.01651 -0.00804 0.00000 -0.07552 -0.07545 1.94106 D1 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00003 D2 -3.12559 -0.00084 0.00000 -0.00529 -0.00509 -3.13068 D3 3.12531 0.00084 0.00000 0.00547 0.00527 3.13058 D4 -0.00017 0.00000 0.00000 0.00005 0.00005 -0.00012 D5 -1.03100 0.00087 0.00000 0.00289 0.00266 -1.02834 D6 1.00384 0.00087 0.00000 0.00797 0.00805 1.01189 D7 3.13997 0.00112 0.00000 0.01261 0.01250 -3.13072 D8 2.12554 0.00020 0.00000 -0.00147 -0.00169 2.12385 D9 -2.12281 0.00019 0.00000 0.00360 0.00371 -2.11911 D10 0.01332 0.00044 0.00000 0.00825 0.00815 0.02147 D11 1.03123 -0.00087 0.00000 -0.00305 -0.00282 1.02841 D12 -1.00370 -0.00087 0.00000 -0.00816 -0.00824 -1.01194 D13 -3.13949 -0.00113 0.00000 -0.01299 -0.01288 3.13081 D14 -2.12524 -0.00019 0.00000 0.00139 0.00161 -2.12363 D15 2.12302 -0.00019 0.00000 -0.00371 -0.00382 2.11920 D16 -0.01278 -0.00045 0.00000 -0.00855 -0.00845 -0.02123 D17 -0.97677 0.00051 0.00000 0.00048 0.00034 -0.97643 D18 -3.00680 0.00026 0.00000 -0.01826 -0.01848 -3.02528 D19 1.25047 -0.00279 0.00000 -0.07050 -0.07000 1.18047 D20 1.03523 0.00224 0.00000 0.01953 0.01945 1.05468 D21 -0.99481 0.00199 0.00000 0.00080 0.00064 -0.99417 D22 -3.02071 -0.00106 0.00000 -0.05145 -0.05089 -3.07160 D23 -3.11925 0.00130 0.00000 0.01235 0.01227 -3.10698 D24 1.13390 0.00105 0.00000 -0.00639 -0.00654 1.12735 D25 -0.89201 -0.00200 0.00000 -0.05863 -0.05807 -0.95008 D26 0.95512 0.00015 0.00000 0.00557 0.00571 0.96083 D27 3.08446 0.00087 0.00000 0.01398 0.01401 3.09847 D28 -1.16851 0.00019 0.00000 0.00830 0.00830 -1.16021 D29 -1.03848 -0.00120 0.00000 -0.01537 -0.01529 -1.05377 D30 1.09086 -0.00048 0.00000 -0.00697 -0.00699 1.08386 D31 3.12107 -0.00116 0.00000 -0.01265 -0.01270 3.10837 D32 3.11781 -0.00019 0.00000 0.00007 0.00022 3.11803 D33 -1.03604 0.00053 0.00000 0.00847 0.00852 -1.02752 D34 0.99418 -0.00015 0.00000 0.00279 0.00281 0.99699 D35 0.97640 -0.00051 0.00000 -0.00049 -0.00035 0.97605 D36 3.00620 -0.00026 0.00000 0.01836 0.01858 3.02478 D37 -1.25107 0.00279 0.00000 0.07060 0.07010 -1.18097 D38 -1.03573 -0.00224 0.00000 -0.01949 -0.01940 -1.05513 D39 0.99408 -0.00199 0.00000 -0.00063 -0.00047 0.99360 D40 3.01999 0.00106 0.00000 0.05161 0.05105 3.07104 D41 3.11868 -0.00130 0.00000 -0.01221 -0.01213 3.10655 D42 -1.13471 -0.00104 0.00000 0.00664 0.00680 -1.12791 D43 0.89121 0.00201 0.00000 0.05888 0.05832 0.94953 D44 -0.95473 -0.00015 0.00000 -0.00573 -0.00587 -0.96060 D45 -3.08381 -0.00088 0.00000 -0.01423 -0.01426 -3.09807 D46 1.16905 -0.00020 0.00000 -0.00850 -0.00850 1.16055 D47 1.03898 0.00120 0.00000 0.01515 0.01507 1.05405 D48 -1.09010 0.00047 0.00000 0.00665 0.00668 -1.08342 D49 -3.12042 0.00115 0.00000 0.01238 0.01244 -3.10799 D50 -3.11751 0.00019 0.00000 -0.00018 -0.00033 -3.11784 D51 1.03660 -0.00053 0.00000 -0.00868 -0.00873 1.02787 D52 -0.99372 0.00015 0.00000 -0.00295 -0.00297 -0.99669 D53 0.00021 0.00000 0.00000 0.00003 0.00003 0.00024 D54 2.10133 0.00323 0.00000 0.04060 0.04043 2.14176 D55 -2.20416 0.00444 0.00000 0.07598 0.07565 -2.12851 D56 -2.10050 -0.00323 0.00000 -0.04071 -0.04055 -2.14105 D57 0.00062 0.00000 0.00000 -0.00015 -0.00015 0.00047 D58 1.97832 0.00121 0.00000 0.03524 0.03507 2.01339 D59 2.20499 -0.00444 0.00000 -0.07611 -0.07578 2.12921 D60 -1.97707 -0.00122 0.00000 -0.03555 -0.03538 -2.01246 D61 0.00063 0.00000 0.00000 -0.00017 -0.00017 0.00046 D62 -1.88114 -0.00144 0.00000 -0.01804 -0.01810 -1.89925 D63 0.19560 -0.00027 0.00000 -0.00319 -0.00305 0.19255 D64 2.29449 -0.00107 0.00000 -0.01842 -0.01926 2.27523 D65 1.88031 0.00144 0.00000 0.01818 0.01825 1.89856 D66 -0.19663 0.00028 0.00000 0.00344 0.00330 -0.19333 D67 -2.29554 0.00108 0.00000 0.01870 0.01953 -2.27601 D68 -0.00028 0.00000 0.00000 0.00013 0.00013 -0.00015 D69 2.11138 0.00002 0.00000 0.00054 0.00046 2.11184 D70 -2.11353 0.00123 0.00000 0.01690 0.01694 -2.09659 D71 -2.11218 -0.00002 0.00000 -0.00025 -0.00017 -2.11235 D72 -0.00052 0.00000 0.00000 0.00016 0.00016 -0.00036 D73 2.05775 0.00121 0.00000 0.01652 0.01663 2.07439 D74 2.11279 -0.00123 0.00000 -0.01664 -0.01667 2.09612 D75 -2.05873 -0.00121 0.00000 -0.01623 -0.01634 -2.07508 D76 -0.00046 0.00000 0.00000 0.00013 0.00013 -0.00033 D77 -0.32213 -0.00048 0.00000 0.00138 0.00120 -0.32093 D78 1.75084 0.00345 0.00000 0.02893 0.02906 1.77989 D79 -2.33023 -0.00479 0.00000 -0.04385 -0.04429 -2.37452 D80 0.32255 0.00048 0.00000 -0.00149 -0.00130 0.32125 D81 -1.75040 -0.00344 0.00000 -0.02899 -0.02911 -1.77951 D82 2.33082 0.00477 0.00000 0.04363 0.04407 2.37488 Item Value Threshold Converged? Maximum Force 0.013084 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.133545 0.001800 NO RMS Displacement 0.023890 0.001200 NO Predicted change in Energy=-4.222760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496004 0.910630 0.006276 2 6 0 -0.495880 -0.425952 0.005465 3 6 0 0.732328 -1.049078 -0.634771 4 6 0 0.732064 1.534802 -0.633231 5 6 0 1.957601 1.017219 0.162461 6 6 0 1.957641 -0.532247 0.161716 7 6 0 0.828607 -0.532902 -2.094523 8 6 0 0.828576 1.020469 -2.093591 9 8 0 3.221985 1.393943 -0.408533 10 8 0 3.222258 -0.908363 -0.409024 11 6 0 3.838390 0.242985 -0.969624 12 1 0 1.733866 1.424734 -2.559140 13 1 0 -0.019219 1.415077 -2.663022 14 1 0 1.733733 -0.936619 -2.560879 15 1 0 -0.019377 -0.926822 -2.664163 16 1 0 -1.293076 1.528913 0.410794 17 1 0 -1.292799 -1.044858 0.409335 18 1 0 0.706518 -2.142047 -0.609647 19 1 0 0.706003 2.627732 -0.606646 20 1 0 1.939552 1.431620 1.174209 21 1 0 1.939146 -0.947627 1.173060 22 1 0 3.715581 0.243269 -2.059978 23 1 0 4.895487 0.243013 -0.690561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336582 0.000000 3 C 2.400041 1.518776 0.000000 4 C 1.518786 2.400070 2.583881 0.000000 5 C 2.460881 2.850783 2.531098 1.550149 0.000000 6 C 2.850689 2.460788 1.550128 2.531140 1.549466 7 C 2.872584 2.485086 1.551317 2.533791 2.961669 8 C 2.485160 2.872691 2.533860 1.551290 2.522791 9 O 3.772148 4.160039 3.495415 2.504004 1.437574 10 O 4.160130 3.772144 2.504100 3.495768 2.373566 11 C 4.492783 4.492679 3.380706 3.381008 2.327750 12 H 3.437729 3.869625 3.290292 2.173671 2.761020 13 H 2.758069 3.276800 3.278824 2.167674 3.471234 14 H 3.869669 3.437742 2.173787 3.290454 3.359193 15 H 3.276377 2.757687 2.167588 3.278557 3.959487 16 H 1.086845 2.149723 3.441149 2.278424 3.300061 17 H 2.149714 1.086846 2.278445 3.441171 3.857228 18 H 3.338301 2.183827 1.093562 3.677013 3.484584 19 H 2.183789 3.338291 3.677012 1.093564 2.179857 20 H 2.750897 3.278394 3.299040 2.176124 1.093475 21 H 3.277875 2.750414 2.175995 3.298817 2.209587 22 H 4.738378 4.738176 3.549814 3.550358 2.937469 23 H 5.477177 5.477116 4.359415 4.359598 3.155663 6 7 8 9 10 6 C 0.000000 7 C 2.522961 0.000000 8 C 2.961777 1.553372 0.000000 9 O 2.373595 3.504790 2.950815 0.000000 10 O 1.437520 2.951516 3.505406 2.302306 0.000000 11 C 2.327688 3.305480 3.305565 1.421085 1.421088 12 H 3.359003 2.206287 1.095315 2.615446 3.504518 13 H 3.959696 2.199232 1.094863 3.948237 4.581054 14 H 2.761553 1.095321 2.206323 3.504141 2.616675 15 H 3.471293 1.094869 2.199209 4.580419 3.948948 16 H 3.857146 3.876755 3.321425 4.590783 5.196216 17 H 3.299915 3.321410 3.876912 5.196145 4.590651 18 H 2.179854 2.192968 3.495496 4.344104 2.809124 19 H 3.484601 3.495486 2.193017 2.809208 4.344487 20 H 2.209580 3.972173 3.475892 2.037430 3.102818 21 H 1.093481 3.475975 3.972125 3.103234 2.037378 22 H 2.937295 2.989692 2.989978 2.072428 2.072503 23 H 3.155684 4.371804 4.371806 2.050558 2.050517 11 12 13 14 15 11 C 0.000000 12 H 2.890002 0.000000 13 H 4.372933 1.756187 0.000000 14 H 2.890180 2.361353 2.934918 0.000000 15 H 4.372903 2.935082 2.341899 1.756177 0.000000 16 H 5.467276 4.241902 3.329267 4.906247 4.136218 17 H 5.467098 4.906263 4.136745 4.241907 3.328952 18 H 3.953047 4.192599 4.170872 2.513072 2.494941 19 H 3.953558 2.513153 2.495028 4.192833 4.170660 20 H 3.100718 3.739017 4.308295 4.427392 4.912510 21 H 3.100932 4.427138 4.912545 3.739602 4.308193 22 H 1.097249 2.360555 3.960496 2.360246 3.960311 23 H 1.093311 3.857965 5.423898 3.858278 5.423975 16 17 18 19 20 16 H 0.000000 17 H 2.573771 0.000000 18 H 4.302978 2.497882 0.000000 19 H 2.497780 4.302946 4.769780 0.000000 20 H 3.322974 4.143196 4.180145 2.474626 0.000000 21 H 4.142651 3.322378 2.474683 4.179855 2.379247 22 H 5.730989 5.730676 4.104589 4.105533 3.876393 23 H 6.415982 6.415860 4.821049 4.821380 3.691572 21 22 23 21 H 0.000000 22 H 3.876402 0.000000 23 H 3.691972 1.807617 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.027712 -0.667716 -0.668789 2 6 0 -2.027569 0.668866 -0.667977 3 6 0 -0.799353 1.291975 -0.027742 4 6 0 -0.799653 -1.291906 -0.029281 5 6 0 0.425892 -0.774340 -0.824973 6 6 0 0.425953 0.775126 -0.824228 7 6 0 -0.703081 0.775797 1.432011 8 6 0 -0.703133 -0.777574 1.431078 9 8 0 1.690270 -1.151081 -0.253980 10 8 0 1.690576 1.151224 -0.253488 11 6 0 2.306691 -0.000132 0.307111 12 1 0 0.202150 -1.181852 1.896627 13 1 0 -1.550934 -1.172170 2.000510 14 1 0 0.202050 1.179501 1.898366 15 1 0 -1.551059 1.169729 2.001650 16 1 0 -2.824793 -1.285988 -1.073307 17 1 0 -2.824479 1.287783 -1.071847 18 1 0 -0.825148 2.384943 -0.052865 19 1 0 -0.825729 -2.384835 -0.055866 20 1 0 0.407837 -1.188741 -1.836722 21 1 0 0.407464 1.190506 -1.835573 22 1 0 2.183882 -0.000414 1.397465 23 1 0 3.363788 -0.000175 0.028049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131441 1.1749632 1.0760896 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8585184963 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Exo\wlt_exercise 2_exo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000145 -0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 1419902 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584501222 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002342336 0.003893459 -0.000511538 2 6 0.002340395 -0.003889428 -0.000505233 3 6 -0.000845279 -0.000360136 0.001045385 4 6 -0.000843850 0.000358012 0.001071137 5 6 0.004600307 0.002792008 -0.001432205 6 6 0.004585544 -0.002785667 -0.001414958 7 6 -0.000474660 -0.000848652 -0.001462187 8 6 -0.000464817 0.000844349 -0.001464277 9 8 -0.002402493 -0.005041378 -0.000415954 10 8 -0.002391658 0.005040586 -0.000440780 11 6 -0.008422328 -0.000003721 0.007948815 12 1 0.000181834 -0.000444451 0.000568945 13 1 -0.000099917 -0.000523973 -0.000122083 14 1 0.000184699 0.000446060 0.000575412 15 1 -0.000093842 0.000524535 -0.000126132 16 1 -0.000595715 -0.000884787 0.000153434 17 1 -0.000596209 0.000882616 0.000148910 18 1 0.000146992 -0.000328813 -0.000203700 19 1 0.000149782 0.000327800 -0.000213171 20 1 -0.000669289 -0.000466688 0.000637051 21 1 -0.000661096 0.000470938 0.000635043 22 1 0.001887504 -0.000003588 -0.002511735 23 1 0.002141759 0.000000922 -0.001960179 ------------------------------------------------------------------- Cartesian Forces: Max 0.008422328 RMS 0.002204297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005119932 RMS 0.000931559 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6791D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01260 0.01606 Eigenvalues --- 0.01845 0.01948 0.02880 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08430 0.08831 0.09162 0.10046 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15549 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23701 0.24190 Eigenvalues --- 0.25247 0.25775 0.27139 0.27761 0.27791 Eigenvalues --- 0.29952 0.32056 0.32907 0.32925 0.32942 Eigenvalues --- 0.33107 0.33155 0.33251 0.33289 0.33747 Eigenvalues --- 0.34366 0.35007 0.36129 0.36219 0.36267 Eigenvalues --- 0.39357 0.39451 0.51664 RFO step: Lambda=-5.92966887D-04 EMin= 3.65412991D-03 Quartic linear search produced a step of 0.10644. Iteration 1 RMS(Cart)= 0.00895250 RMS(Int)= 0.00009069 Iteration 2 RMS(Cart)= 0.00007479 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52577 0.00266 -0.00110 0.00542 0.00432 2.53009 R2 2.87009 -0.00171 0.00020 -0.00628 -0.00609 2.86400 R3 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R4 2.87007 -0.00171 0.00020 -0.00626 -0.00606 2.86402 R5 2.05384 -0.00001 0.00175 -0.00054 0.00121 2.05505 R6 2.92932 -0.00013 -0.00073 -0.00004 -0.00076 2.92856 R7 2.93157 0.00115 0.00012 0.00434 0.00444 2.93601 R8 2.06653 0.00032 -0.00273 0.00188 -0.00085 2.06568 R9 2.92936 -0.00014 -0.00073 -0.00006 -0.00078 2.92858 R10 2.93151 0.00116 0.00012 0.00438 0.00449 2.93600 R11 2.06654 0.00032 -0.00273 0.00187 -0.00085 2.06568 R12 2.92807 0.00058 -0.00163 0.00645 0.00481 2.93288 R13 2.71662 -0.00512 -0.00127 -0.01362 -0.01490 2.70172 R14 2.06637 0.00042 -0.00267 0.00221 -0.00046 2.06590 R15 2.71652 -0.00511 -0.00126 -0.01357 -0.01485 2.70167 R16 2.06638 0.00042 -0.00268 0.00220 -0.00048 2.06589 R17 2.93545 0.00055 0.00186 0.00090 0.00273 2.93817 R18 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R19 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06760 R20 2.06985 -0.00026 -0.00192 -0.00029 -0.00220 2.06764 R21 2.06899 -0.00005 -0.00175 0.00036 -0.00139 2.06760 R22 2.68546 -0.00401 -0.00352 -0.01163 -0.01511 2.67035 R23 2.68547 -0.00402 -0.00351 -0.01165 -0.01513 2.67034 R24 2.07350 0.00228 -0.00038 0.00758 0.00720 2.08070 R25 2.06606 0.00157 -0.00123 0.00550 0.00427 2.07033 A1 1.99395 0.00013 -0.00063 0.00295 0.00232 1.99627 A2 2.17630 -0.00117 -0.00288 -0.00803 -0.01091 2.16538 A3 2.11289 0.00103 0.00351 0.00501 0.00852 2.12141 A4 1.99392 0.00013 -0.00063 0.00297 0.00234 1.99626 A5 2.17628 -0.00116 -0.00287 -0.00802 -0.01090 2.16538 A6 2.11293 0.00103 0.00351 0.00498 0.00849 2.12142 A7 1.86068 -0.00064 0.00164 -0.00651 -0.00488 1.85580 A8 1.88635 0.00004 0.00133 -0.00061 0.00072 1.88707 A9 1.96199 0.00033 -0.00136 0.00448 0.00312 1.96511 A10 1.90022 0.00007 -0.00077 -0.00001 -0.00078 1.89944 A11 1.91780 0.00023 -0.00110 0.00234 0.00124 1.91904 A12 1.93439 -0.00006 0.00035 -0.00005 0.00027 1.93466 A13 1.86075 -0.00064 0.00164 -0.00654 -0.00491 1.85584 A14 1.88644 0.00004 0.00133 -0.00067 0.00066 1.88710 A15 1.96192 0.00033 -0.00136 0.00453 0.00318 1.96509 A16 1.90004 0.00007 -0.00077 0.00008 -0.00069 1.89935 A17 1.91778 0.00023 -0.00108 0.00236 0.00128 1.91906 A18 1.93449 -0.00006 0.00033 -0.00012 0.00019 1.93468 A19 1.91099 0.00026 -0.00038 0.00169 0.00130 1.91228 A20 1.98665 -0.00028 0.00384 -0.00714 -0.00331 1.98334 A21 1.91277 0.00002 -0.00410 0.00243 -0.00184 1.91093 A22 1.83573 -0.00052 -0.00007 -0.00252 -0.00263 1.83310 A23 1.95997 -0.00020 -0.00337 -0.00302 -0.00650 1.95347 A24 1.85742 0.00069 0.00456 0.00826 0.01290 1.87032 A25 1.91096 0.00026 -0.00038 0.00170 0.00131 1.91226 A26 1.98684 -0.00028 0.00382 -0.00720 -0.00338 1.98346 A27 1.91262 0.00002 -0.00408 0.00250 -0.00175 1.91086 A28 1.83574 -0.00052 -0.00007 -0.00253 -0.00264 1.83310 A29 1.95997 -0.00020 -0.00337 -0.00303 -0.00651 1.95346 A30 1.85740 0.00069 0.00456 0.00825 0.01289 1.87030 A31 1.90940 0.00011 -0.00112 0.00215 0.00103 1.91042 A32 1.90634 -0.00025 -0.00006 -0.00455 -0.00461 1.90173 A33 1.89842 0.00036 -0.00139 0.00613 0.00474 1.90316 A34 1.94857 -0.00018 0.00132 -0.00539 -0.00409 1.94448 A35 1.93915 -0.00030 0.00106 -0.00282 -0.00177 1.93738 A36 1.86073 0.00028 0.00017 0.00472 0.00489 1.86561 A37 1.90934 0.00012 -0.00111 0.00218 0.00107 1.91041 A38 1.90622 -0.00025 -0.00007 -0.00449 -0.00456 1.90166 A39 1.89857 0.00036 -0.00139 0.00604 0.00465 1.90323 A40 1.94853 -0.00018 0.00133 -0.00536 -0.00405 1.94448 A41 1.93919 -0.00030 0.00106 -0.00286 -0.00182 1.93738 A42 1.86076 0.00028 0.00017 0.00471 0.00488 1.86563 A43 1.90295 -0.00003 -0.00082 -0.00119 -0.00198 1.90097 A44 1.90293 -0.00003 -0.00082 -0.00119 -0.00197 1.90096 A45 1.88848 0.00106 0.00190 0.00314 0.00497 1.89345 A46 1.92154 0.00034 0.00103 0.00510 0.00607 1.92761 A47 1.89504 0.00030 0.00227 0.00484 0.00697 1.90201 A48 1.92164 0.00034 0.00104 0.00504 0.00602 1.92766 A49 1.89498 0.00030 0.00229 0.00483 0.00698 1.90196 A50 1.94106 -0.00226 -0.00803 -0.02231 -0.03032 1.91074 D1 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 D2 -3.13068 0.00015 -0.00054 0.00651 0.00594 -3.12473 D3 3.13058 -0.00016 0.00056 -0.00645 -0.00586 3.12472 D4 -0.00012 0.00000 0.00001 0.00008 0.00008 -0.00004 D5 -1.02834 -0.00004 0.00028 -0.00065 -0.00041 -1.02874 D6 1.01189 -0.00027 0.00086 -0.00427 -0.00341 1.00848 D7 -3.13072 -0.00010 0.00133 -0.00194 -0.00063 -3.13135 D8 2.12385 0.00013 -0.00018 0.00562 0.00542 2.12927 D9 -2.11911 -0.00010 0.00039 0.00199 0.00242 -2.11669 D10 0.02147 0.00006 0.00087 0.00432 0.00520 0.02667 D11 1.02841 0.00004 -0.00030 0.00061 0.00035 1.02877 D12 -1.01194 0.00027 -0.00088 0.00430 0.00342 -1.00852 D13 3.13081 0.00010 -0.00137 0.00187 0.00052 3.13133 D14 -2.12363 -0.00013 0.00017 -0.00574 -0.00556 -2.12919 D15 2.11920 0.00010 -0.00041 -0.00206 -0.00250 2.11670 D16 -0.02123 -0.00007 -0.00090 -0.00448 -0.00539 -0.02662 D17 -0.97643 -0.00008 0.00004 0.00062 0.00064 -0.97580 D18 -3.02528 0.00057 -0.00197 0.00717 0.00519 -3.02009 D19 1.18047 -0.00014 -0.00745 -0.00038 -0.00778 1.17269 D20 1.05468 -0.00034 0.00207 -0.00354 -0.00148 1.05320 D21 -0.99417 0.00031 0.00007 0.00300 0.00307 -0.99109 D22 -3.07160 -0.00040 -0.00542 -0.00455 -0.00990 -3.08150 D23 -3.10698 -0.00022 0.00131 -0.00216 -0.00087 -3.10785 D24 1.12735 0.00043 -0.00070 0.00439 0.00369 1.13104 D25 -0.95008 -0.00028 -0.00618 -0.00317 -0.00929 -0.95937 D26 0.96083 -0.00027 0.00061 -0.00472 -0.00410 0.95673 D27 3.09847 -0.00058 0.00149 -0.01293 -0.01143 3.08703 D28 -1.16021 -0.00019 0.00088 -0.00640 -0.00552 -1.16573 D29 -1.05377 0.00043 -0.00163 0.00329 0.00167 -1.05210 D30 1.08386 0.00012 -0.00074 -0.00492 -0.00566 1.07820 D31 3.10837 0.00051 -0.00135 0.00161 0.00025 3.10862 D32 3.11803 0.00014 0.00002 0.00043 0.00047 3.11850 D33 -1.02752 -0.00018 0.00091 -0.00778 -0.00686 -1.03438 D34 0.99699 0.00022 0.00030 -0.00125 -0.00095 0.99604 D35 0.97605 0.00008 -0.00004 -0.00042 -0.00043 0.97561 D36 3.02478 -0.00057 0.00198 -0.00693 -0.00494 3.01984 D37 -1.18097 0.00014 0.00746 0.00063 0.00804 -1.17294 D38 -1.05513 0.00034 -0.00207 0.00378 0.00173 -1.05340 D39 0.99360 -0.00031 -0.00005 -0.00272 -0.00278 0.99082 D40 3.07104 0.00040 0.00543 0.00483 0.01020 3.08123 D41 3.10655 0.00023 -0.00129 0.00241 0.00113 3.10768 D42 -1.12791 -0.00042 0.00072 -0.00410 -0.00337 -1.13128 D43 0.94953 0.00029 0.00621 0.00346 0.00960 0.95913 D44 -0.96060 0.00027 -0.00062 0.00458 0.00395 -0.95665 D45 -3.09807 0.00058 -0.00152 0.01269 0.01116 -3.08691 D46 1.16055 0.00019 -0.00090 0.00618 0.00528 1.16583 D47 1.05405 -0.00043 0.00160 -0.00345 -0.00185 1.05219 D48 -1.08342 -0.00012 0.00071 0.00466 0.00536 -1.07806 D49 -3.10799 -0.00051 0.00132 -0.00185 -0.00052 -3.10850 D50 -3.11784 -0.00014 -0.00004 -0.00054 -0.00059 -3.11843 D51 1.02787 0.00018 -0.00093 0.00756 0.00662 1.03450 D52 -0.99669 -0.00022 -0.00032 0.00106 0.00074 -0.99595 D53 0.00024 0.00000 0.00000 -0.00012 -0.00012 0.00012 D54 2.14176 -0.00050 0.00430 -0.00930 -0.00501 2.13675 D55 -2.12851 -0.00008 0.00805 -0.00246 0.00555 -2.12296 D56 -2.14105 0.00050 -0.00432 0.00898 0.00468 -2.13637 D57 0.00047 0.00000 -0.00002 -0.00019 -0.00021 0.00026 D58 2.01339 0.00041 0.00373 0.00664 0.01035 2.02374 D59 2.12921 0.00008 -0.00807 0.00213 -0.00590 2.12331 D60 -2.01246 -0.00042 -0.00377 -0.00704 -0.01079 -2.02325 D61 0.00046 0.00000 -0.00002 -0.00021 -0.00023 0.00023 D62 -1.89925 0.00016 -0.00193 0.01036 0.00840 -1.89085 D63 0.19255 -0.00002 -0.00032 0.00672 0.00639 0.19894 D64 2.27523 -0.00017 -0.00205 0.00596 0.00379 2.27902 D65 1.89856 -0.00016 0.00194 -0.01007 -0.00809 1.89047 D66 -0.19333 0.00002 0.00035 -0.00640 -0.00605 -0.19937 D67 -2.27601 0.00018 0.00208 -0.00562 -0.00343 -2.27944 D68 -0.00015 0.00000 0.00001 0.00008 0.00010 -0.00005 D69 2.11184 -0.00036 0.00005 -0.00756 -0.00752 2.10433 D70 -2.09659 -0.00033 0.00180 -0.00705 -0.00524 -2.10183 D71 -2.11235 0.00036 -0.00002 0.00785 0.00784 -2.10451 D72 -0.00036 0.00000 0.00002 0.00021 0.00022 -0.00014 D73 2.07439 0.00003 0.00177 0.00072 0.00250 2.07689 D74 2.09612 0.00033 -0.00177 0.00733 0.00555 2.10167 D75 -2.07508 -0.00003 -0.00174 -0.00032 -0.00207 -2.07714 D76 -0.00033 0.00000 0.00001 0.00019 0.00021 -0.00012 D77 -0.32093 -0.00026 0.00013 -0.01218 -0.01210 -0.33303 D78 1.77989 0.00101 0.00309 -0.00106 0.00207 1.78196 D79 -2.37452 -0.00137 -0.00471 -0.02231 -0.02712 -2.40164 D80 0.32125 0.00025 -0.00014 0.01205 0.01196 0.33321 D81 -1.77951 -0.00102 -0.00310 0.00089 -0.00225 -1.78176 D82 2.37488 0.00137 0.00469 0.02218 0.02697 2.40185 Item Value Threshold Converged? Maximum Force 0.005120 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.059690 0.001800 NO RMS Displacement 0.008967 0.001200 NO Predicted change in Energy=-3.415980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488122 0.911833 0.007302 2 6 0 -0.488046 -0.427035 0.006499 3 6 0 0.735347 -1.052122 -0.633448 4 6 0 0.735176 1.537835 -0.631920 5 6 0 1.957882 1.018458 0.166153 6 6 0 1.957926 -0.533555 0.165329 7 6 0 0.834513 -0.533675 -2.094701 8 6 0 0.834452 1.021138 -2.093783 9 8 0 3.214874 1.389518 -0.405066 10 8 0 3.215065 -0.903938 -0.405948 11 6 0 3.817702 0.243053 -0.969903 12 1 0 1.744566 1.420864 -2.551030 13 1 0 -0.009280 1.413606 -2.669278 14 1 0 1.744601 -0.932793 -2.552549 15 1 0 -0.009254 -0.925535 -2.670558 16 1 0 -1.293418 1.520719 0.411506 17 1 0 -1.293260 -1.036492 0.410005 18 1 0 0.710055 -2.144673 -0.609165 19 1 0 0.709729 2.630352 -0.606327 20 1 0 1.931456 1.426132 1.180182 21 1 0 1.931288 -0.942300 1.178915 22 1 0 3.694832 0.243490 -2.064086 23 1 0 4.884894 0.243013 -0.722148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338869 0.000000 3 C 2.400950 1.515571 0.000000 4 C 1.515566 2.400951 2.589958 0.000000 5 C 2.453475 2.845612 2.534020 1.549737 0.000000 6 C 2.845570 2.453437 1.549728 2.534044 1.552013 7 C 2.873547 2.485071 1.553668 2.537864 2.963535 8 C 2.485097 2.873568 2.537875 1.553665 2.523770 9 O 3.756383 4.144981 3.487380 2.494467 1.429687 10 O 4.145045 3.756405 2.494537 3.487573 2.367153 11 C 4.465683 4.465630 3.360297 3.360456 2.313181 12 H 3.433522 3.865261 3.288055 2.171529 2.755090 13 H 2.764986 3.282828 3.283123 2.172666 3.473549 14 H 3.865299 3.433545 2.171585 3.288124 3.353239 15 H 3.282708 2.764847 2.172619 3.283050 3.961776 16 H 1.087485 2.146252 3.439088 2.281276 3.299002 17 H 2.146249 1.087485 2.281290 3.439087 3.853857 18 H 3.340343 2.182835 1.093113 3.682664 3.487634 19 H 2.182819 3.340335 3.682664 1.093113 2.180095 20 H 2.737610 3.265846 3.295706 2.174230 1.093230 21 H 3.265584 2.737378 2.174165 3.295585 2.207027 22 H 4.715340 4.715230 3.533255 3.533552 2.931132 23 H 5.463398 5.463366 4.347871 4.347972 3.155597 6 7 8 9 10 6 C 0.000000 7 C 2.523845 0.000000 8 C 2.963588 1.554814 0.000000 9 O 2.367166 3.495663 2.941747 0.000000 10 O 1.429664 2.942110 3.496001 2.293456 0.000000 11 C 2.313145 3.281447 3.281509 1.413091 1.413083 12 H 3.353190 2.203782 1.094149 2.601529 3.488331 13 H 3.961860 2.198643 1.094125 3.939849 4.570567 14 H 2.755315 1.094157 2.203789 3.488054 2.602114 15 H 3.473572 1.094124 2.198647 4.570222 3.940198 16 H 3.853814 3.876815 3.324738 4.583525 5.183976 17 H 3.298943 3.324725 3.876849 5.183931 4.583487 18 H 2.180075 2.194908 3.498846 4.336621 2.802820 19 H 3.487658 3.498843 2.194915 2.802842 4.336827 20 H 2.207034 3.971019 3.476533 2.039979 3.097207 21 H 1.093224 3.476558 3.970982 3.097413 2.039938 22 H 2.931029 2.964177 2.964353 2.072701 2.072725 23 H 3.155600 4.346577 4.346601 2.050361 2.050318 11 12 13 14 15 11 C 0.000000 12 H 2.860961 0.000000 13 H 4.347858 1.757843 0.000000 14 H 2.860967 2.353657 2.931776 0.000000 15 H 4.347806 2.931853 2.339142 1.757835 0.000000 16 H 5.446491 4.244518 3.339418 4.902540 4.139124 17 H 5.446404 4.902521 4.139272 4.244535 3.339289 18 H 3.935586 4.189762 4.174070 2.513101 2.500608 19 H 3.935846 2.513090 2.500643 4.189838 4.174006 20 H 3.095233 3.735894 4.311028 4.419585 4.911710 21 H 3.095326 4.419491 4.911690 3.736144 4.310966 22 H 1.101060 2.329562 3.931396 2.329300 3.931244 23 H 1.095573 3.820184 5.395790 3.820253 5.395785 16 17 18 19 20 16 H 0.000000 17 H 2.557211 0.000000 18 H 4.300090 2.506002 0.000000 19 H 2.505967 4.300075 4.775026 0.000000 20 H 3.316567 4.129949 4.176630 2.476767 0.000000 21 H 4.129662 3.316294 2.476761 4.176499 2.368433 22 H 5.713362 5.713190 4.090111 4.090600 3.877295 23 H 6.410089 6.410030 4.810726 4.810905 3.706943 21 22 23 21 H 0.000000 22 H 3.877273 0.000000 23 H 3.707127 1.793613 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.020132 -0.669184 -0.666184 2 6 0 -2.020056 0.669685 -0.665851 3 6 0 -0.795985 1.294997 -0.027423 4 6 0 -0.796155 -1.294960 -0.028043 5 6 0 0.425703 -0.775862 -0.827596 6 6 0 0.425746 0.776151 -0.827315 7 6 0 -0.695267 0.777062 1.433906 8 6 0 -0.695327 -0.777751 1.433533 9 8 0 1.683301 -1.146721 -0.257582 10 8 0 1.683491 1.146735 -0.257504 11 6 0 2.286727 -0.000058 0.306213 12 1 0 0.215273 -1.177316 1.889954 13 1 0 -1.538447 -1.170018 2.010062 14 1 0 0.215306 1.176341 1.890648 15 1 0 -1.538422 1.169124 2.010521 16 1 0 -2.825855 -1.278211 -1.069320 17 1 0 -2.825699 1.278999 -1.068715 18 1 0 -0.821304 2.387540 -0.052061 19 1 0 -0.821627 -2.387487 -0.053226 20 1 0 0.398200 -1.183892 -1.841453 21 1 0 0.398031 1.184541 -1.841016 22 1 0 2.165019 -0.000111 1.400526 23 1 0 3.353655 -0.000103 0.057325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115772 1.1830235 1.0837365 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.1221646141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Exo\wlt_exercise 2_exo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 -0.000697 -0.000010 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850451 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027232 0.001071620 -0.000236438 2 6 -0.000025082 -0.001072103 -0.000234432 3 6 -0.001115020 0.000590993 0.000410309 4 6 -0.001113506 -0.000594621 0.000414380 5 6 0.000815448 0.001274556 -0.000982027 6 6 0.000807876 -0.001266422 -0.000973751 7 6 -0.000144317 0.000261386 0.000116343 8 6 -0.000147298 -0.000263486 0.000115546 9 8 -0.000553690 -0.001254511 0.000666591 10 8 -0.000554709 0.001250338 0.000655610 11 6 0.000279184 0.000000198 0.000579778 12 1 0.000335860 0.000114663 -0.000196714 13 1 -0.000316809 -0.000007218 -0.000058472 14 1 0.000334220 -0.000114234 -0.000192151 15 1 -0.000316502 0.000008846 -0.000062199 16 1 0.000188710 -0.000436570 -0.000045286 17 1 0.000188819 0.000435691 -0.000046253 18 1 0.000148849 -0.000603809 -0.000172322 19 1 0.000151093 0.000603511 -0.000172733 20 1 0.000134728 0.000281323 0.000621845 21 1 0.000137123 -0.000281712 0.000624648 22 1 -0.000038475 -0.000000364 -0.000823108 23 1 0.000830731 0.000001923 -0.000009164 ------------------------------------------------------------------- Cartesian Forces: Max 0.001274556 RMS 0.000562170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836496 RMS 0.000282009 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.42D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 8.4853D-01 2.5526D-01 Trust test= 1.02D+00 RLast= 8.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01279 0.01608 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07450 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08457 0.08765 0.08871 0.10196 0.10268 Eigenvalues --- 0.11830 0.12032 0.12238 0.14970 0.15985 Eigenvalues --- 0.16309 0.19024 0.20785 0.23679 0.24184 Eigenvalues --- 0.25478 0.25785 0.27276 0.27767 0.27802 Eigenvalues --- 0.30065 0.32624 0.32907 0.32939 0.32943 Eigenvalues --- 0.33109 0.33155 0.33254 0.33289 0.33742 Eigenvalues --- 0.34292 0.35732 0.36092 0.36219 0.36760 Eigenvalues --- 0.38166 0.39337 0.51235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.64126297D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02919 -0.02919 Iteration 1 RMS(Cart)= 0.00481272 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53009 0.00053 0.00013 0.00128 0.00141 2.53150 R2 2.86400 -0.00029 -0.00018 -0.00111 -0.00128 2.86272 R3 2.05505 -0.00040 0.00004 -0.00093 -0.00090 2.05415 R4 2.86402 -0.00029 -0.00018 -0.00111 -0.00129 2.86273 R5 2.05505 -0.00040 0.00004 -0.00093 -0.00090 2.05415 R6 2.92856 0.00083 -0.00002 0.00296 0.00294 2.93150 R7 2.93601 0.00016 0.00013 0.00072 0.00085 2.93685 R8 2.06568 0.00060 -0.00002 0.00159 0.00157 2.06725 R9 2.92858 0.00083 -0.00002 0.00295 0.00293 2.93151 R10 2.93600 0.00016 0.00013 0.00073 0.00086 2.93686 R11 2.06568 0.00060 -0.00002 0.00159 0.00156 2.06725 R12 2.93288 0.00083 0.00014 0.00307 0.00321 2.93609 R13 2.70172 -0.00042 -0.00044 -0.00195 -0.00238 2.69933 R14 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06776 R15 2.70167 -0.00042 -0.00043 -0.00192 -0.00236 2.69932 R16 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06775 R17 2.93817 -0.00005 0.00008 -0.00017 -0.00009 2.93808 R18 2.06766 0.00040 -0.00006 0.00097 0.00091 2.06857 R19 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R20 2.06764 0.00040 -0.00006 0.00098 0.00092 2.06856 R21 2.06760 0.00027 -0.00004 0.00063 0.00059 2.06818 R22 2.67035 -0.00015 -0.00044 -0.00138 -0.00182 2.66854 R23 2.67034 -0.00015 -0.00044 -0.00137 -0.00181 2.66853 R24 2.08070 0.00082 0.00021 0.00281 0.00302 2.08372 R25 2.07033 0.00081 0.00012 0.00256 0.00268 2.07301 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.16538 -0.00029 -0.00032 -0.00259 -0.00291 2.16247 A3 2.12141 0.00024 0.00025 0.00224 0.00249 2.12390 A4 1.99626 0.00005 0.00007 0.00038 0.00045 1.99671 A5 2.16538 -0.00029 -0.00032 -0.00259 -0.00291 2.16247 A6 2.12142 0.00024 0.00025 0.00223 0.00247 2.12390 A7 1.85580 0.00005 -0.00014 0.00012 -0.00002 1.85578 A8 1.88707 -0.00026 0.00002 -0.00167 -0.00165 1.88542 A9 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A10 1.89944 0.00021 -0.00002 0.00136 0.00134 1.90078 A11 1.91904 -0.00010 0.00004 -0.00031 -0.00028 1.91876 A12 1.93466 -0.00004 0.00001 -0.00143 -0.00143 1.93324 A13 1.85584 0.00005 -0.00014 0.00010 -0.00004 1.85580 A14 1.88710 -0.00026 0.00002 -0.00170 -0.00168 1.88543 A15 1.96509 0.00014 0.00009 0.00202 0.00211 1.96720 A16 1.89935 0.00022 -0.00002 0.00141 0.00139 1.90074 A17 1.91906 -0.00011 0.00004 -0.00032 -0.00029 1.91877 A18 1.93468 -0.00004 0.00001 -0.00145 -0.00144 1.93323 A19 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A20 1.98334 0.00070 -0.00010 0.00579 0.00570 1.98904 A21 1.91093 -0.00011 -0.00005 -0.00091 -0.00097 1.90996 A22 1.83310 -0.00041 -0.00008 -0.00171 -0.00179 1.83130 A23 1.95347 0.00017 -0.00019 -0.00118 -0.00137 1.95210 A24 1.87032 -0.00020 0.00038 -0.00149 -0.00112 1.86920 A25 1.91226 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A26 1.98346 0.00070 -0.00010 0.00574 0.00564 1.98910 A27 1.91086 -0.00011 -0.00005 -0.00088 -0.00093 1.90993 A28 1.83310 -0.00041 -0.00008 -0.00173 -0.00181 1.83130 A29 1.95346 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A30 1.87030 -0.00019 0.00038 -0.00148 -0.00111 1.86919 A31 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A32 1.90173 0.00002 -0.00013 0.00078 0.00065 1.90238 A33 1.90316 -0.00006 0.00014 -0.00094 -0.00080 1.90235 A34 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94467 A35 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A36 1.86561 0.00006 0.00014 0.00103 0.00117 1.86679 A37 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A38 1.90166 0.00003 -0.00013 0.00083 0.00069 1.90236 A39 1.90323 -0.00006 0.00014 -0.00099 -0.00086 1.90237 A40 1.94448 -0.00007 -0.00012 0.00031 0.00019 1.94468 A41 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A42 1.86563 0.00006 0.00014 0.00103 0.00117 1.86680 A43 1.90097 0.00084 -0.00006 0.00364 0.00358 1.90455 A44 1.90096 0.00083 -0.00006 0.00365 0.00360 1.90455 A45 1.89345 -0.00081 0.00015 -0.00300 -0.00285 1.89059 A46 1.92761 0.00015 0.00018 0.00036 0.00054 1.92815 A47 1.90201 0.00033 0.00020 0.00257 0.00277 1.90478 A48 1.92766 0.00015 0.00018 0.00035 0.00053 1.92818 A49 1.90196 0.00033 0.00020 0.00259 0.00280 1.90475 A50 1.91074 -0.00014 -0.00089 -0.00280 -0.00368 1.90706 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -3.12473 0.00002 0.00017 -0.00126 -0.00108 -3.12582 D3 3.12472 -0.00002 -0.00017 0.00127 0.00110 3.12582 D4 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -1.02874 -0.00012 -0.00001 -0.00031 -0.00032 -1.02907 D6 1.00848 0.00004 -0.00010 0.00054 0.00045 1.00893 D7 -3.13135 -0.00011 -0.00002 -0.00116 -0.00118 -3.13253 D8 2.12927 -0.00009 0.00016 -0.00151 -0.00136 2.12792 D9 -2.11669 0.00007 0.00007 -0.00066 -0.00059 -2.11728 D10 0.02667 -0.00008 0.00015 -0.00237 -0.00222 0.02445 D11 1.02877 0.00012 0.00001 0.00031 0.00032 1.02908 D12 -1.00852 -0.00004 0.00010 -0.00051 -0.00041 -1.00894 D13 3.13133 0.00011 0.00002 0.00117 0.00119 3.13252 D14 -2.12919 0.00009 -0.00016 0.00146 0.00130 -2.12789 D15 2.11670 -0.00007 -0.00007 0.00064 0.00057 2.11727 D16 -0.02662 0.00008 -0.00016 0.00232 0.00217 -0.02446 D17 -0.97580 0.00001 0.00002 0.00029 0.00031 -0.97549 D18 -3.02009 0.00018 0.00015 -0.00079 -0.00064 -3.02073 D19 1.17269 0.00005 -0.00023 -0.00206 -0.00229 1.17040 D20 1.05320 -0.00015 -0.00004 -0.00093 -0.00097 1.05223 D21 -0.99109 0.00002 0.00009 -0.00201 -0.00192 -0.99301 D22 -3.08150 -0.00011 -0.00029 -0.00328 -0.00356 -3.08506 D23 -3.10785 -0.00013 -0.00003 -0.00203 -0.00205 -3.10990 D24 1.13104 0.00004 0.00011 -0.00311 -0.00300 1.12804 D25 -0.95937 -0.00009 -0.00027 -0.00438 -0.00465 -0.96401 D26 0.95673 0.00004 -0.00012 0.00039 0.00027 0.95700 D27 3.08703 0.00004 -0.00033 0.00149 0.00116 3.08819 D28 -1.16573 0.00009 -0.00016 0.00264 0.00247 -1.16326 D29 -1.05210 0.00000 0.00005 0.00042 0.00047 -1.05163 D30 1.07820 0.00000 -0.00017 0.00153 0.00136 1.07956 D31 3.10862 0.00005 0.00001 0.00267 0.00268 3.11130 D32 3.11850 0.00002 0.00001 0.00083 0.00084 3.11934 D33 -1.03438 0.00001 -0.00020 0.00193 0.00173 -1.03265 D34 0.99604 0.00006 -0.00003 0.00307 0.00305 0.99909 D35 0.97561 -0.00001 -0.00001 -0.00018 -0.00020 0.97542 D36 3.01984 -0.00018 -0.00014 0.00094 0.00080 3.02064 D37 -1.17294 -0.00005 0.00023 0.00221 0.00244 -1.17049 D38 -1.05340 0.00015 0.00005 0.00104 0.00109 -1.05231 D39 0.99082 -0.00002 -0.00008 0.00217 0.00209 0.99291 D40 3.08123 0.00012 0.00030 0.00344 0.00373 3.08497 D41 3.10768 0.00013 0.00003 0.00214 0.00217 3.10985 D42 -1.13128 -0.00004 -0.00010 0.00326 0.00316 -1.12812 D43 0.95913 0.00010 0.00028 0.00453 0.00481 0.96394 D44 -0.95665 -0.00004 0.00012 -0.00044 -0.00032 -0.95697 D45 -3.08691 -0.00004 0.00033 -0.00157 -0.00125 -3.08815 D46 1.16583 -0.00009 0.00015 -0.00271 -0.00255 1.16328 D47 1.05219 0.00000 -0.00005 -0.00048 -0.00053 1.05166 D48 -1.07806 0.00001 0.00016 -0.00161 -0.00146 -1.07952 D49 -3.10850 -0.00005 -0.00002 -0.00275 -0.00276 -3.11127 D50 -3.11843 -0.00002 -0.00002 -0.00087 -0.00089 -3.11932 D51 1.03450 -0.00001 0.00019 -0.00201 -0.00182 1.03268 D52 -0.99595 -0.00006 0.00002 -0.00314 -0.00312 -0.99907 D53 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D54 2.13675 0.00051 -0.00015 0.00549 0.00534 2.14209 D55 -2.12296 0.00013 0.00016 0.00216 0.00232 -2.12064 D56 -2.13637 -0.00052 0.00014 -0.00570 -0.00556 -2.14192 D57 0.00026 0.00000 -0.00001 -0.00014 -0.00014 0.00012 D58 2.02374 -0.00039 0.00030 -0.00347 -0.00316 2.02058 D59 2.12331 -0.00013 -0.00017 -0.00236 -0.00253 2.12078 D60 -2.02325 0.00038 -0.00032 0.00320 0.00288 -2.02037 D61 0.00023 0.00000 -0.00001 -0.00013 -0.00014 0.00009 D62 -1.89085 0.00006 0.00025 -0.00242 -0.00217 -1.89302 D63 0.19894 0.00000 0.00019 -0.00092 -0.00073 0.19821 D64 2.27902 -0.00010 0.00011 -0.00385 -0.00374 2.27529 D65 1.89047 -0.00006 -0.00024 0.00262 0.00239 1.89285 D66 -0.19937 0.00000 -0.00018 0.00114 0.00097 -0.19840 D67 -2.27944 0.00011 -0.00010 0.00407 0.00397 -2.27547 D68 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D69 2.10433 0.00005 -0.00022 0.00151 0.00129 2.10561 D70 -2.10183 0.00005 -0.00015 0.00199 0.00184 -2.09999 D71 -2.10451 -0.00005 0.00023 -0.00139 -0.00116 -2.10567 D72 -0.00014 0.00000 0.00001 0.00009 0.00010 -0.00004 D73 2.07689 0.00000 0.00007 0.00058 0.00065 2.07754 D74 2.10167 -0.00005 0.00016 -0.00188 -0.00172 2.09995 D75 -2.07714 0.00000 -0.00006 -0.00040 -0.00046 -2.07761 D76 -0.00012 0.00000 0.00001 0.00009 0.00009 -0.00003 D77 -0.33303 0.00015 -0.00035 0.00228 0.00192 -0.33111 D78 1.78196 -0.00009 0.00006 0.00103 0.00109 1.78305 D79 -2.40164 0.00004 -0.00079 -0.00057 -0.00137 -2.40300 D80 0.33321 -0.00015 0.00035 -0.00237 -0.00202 0.33119 D81 -1.78176 0.00009 -0.00007 -0.00113 -0.00119 -1.78295 D82 2.40185 -0.00004 0.00079 0.00046 0.00125 2.40310 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027518 0.001800 NO RMS Displacement 0.004810 0.001200 NO Predicted change in Energy=-3.117141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487453 0.912232 0.006875 2 6 0 -0.487398 -0.427381 0.006096 3 6 0 0.734323 -1.052834 -0.635076 4 6 0 0.734211 1.538532 -0.633570 5 6 0 1.959326 1.019291 0.163909 6 6 0 1.959370 -0.534420 0.163043 7 6 0 0.829291 -0.533683 -2.096835 8 6 0 0.829239 1.021083 -2.095933 9 8 0 3.218226 1.387563 -0.401729 10 8 0 3.218351 -0.901976 -0.402857 11 6 0 3.825567 0.243100 -0.963378 12 1 0 1.737773 1.421176 -2.557146 13 1 0 -0.017955 1.412043 -2.667949 14 1 0 1.737836 -0.933177 -2.558552 15 1 0 -0.017889 -0.924044 -2.669279 16 1 0 -1.292977 1.518245 0.413657 17 1 0 -1.292870 -1.033933 0.412177 18 1 0 0.710056 -2.146276 -0.612622 19 1 0 0.709850 2.631944 -0.609855 20 1 0 1.931621 1.425915 1.179382 21 1 0 1.931592 -0.942180 1.178056 22 1 0 3.709394 0.243655 -2.059897 23 1 0 4.893493 0.243018 -0.712534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339613 0.000000 3 C 2.401317 1.514891 0.000000 4 C 1.514887 2.401315 2.591366 0.000000 5 C 2.454149 2.846792 2.536279 1.551287 0.000000 6 C 2.846777 2.454132 1.551285 2.536285 1.553712 7 C 2.872295 2.483403 1.554116 2.538554 2.966423 8 C 2.483410 2.872300 2.538552 1.554120 2.526655 9 O 3.758318 4.146323 3.489952 2.499375 1.428425 10 O 4.146350 3.758332 2.499416 3.490023 2.365932 11 C 4.471159 4.471139 3.367939 3.367996 2.314325 12 H 3.432908 3.865069 3.289680 2.172799 2.759482 13 H 2.761326 3.279386 3.282395 2.172659 3.476106 14 H 3.865082 3.432916 2.172813 3.289705 3.357526 15 H 3.279359 2.761294 2.172647 3.282384 3.963948 16 H 1.087011 2.144883 3.438057 2.281795 3.299819 17 H 2.144883 1.087011 2.281799 3.438054 3.854108 18 H 3.342495 2.184332 1.093941 3.684946 3.490629 19 H 2.184330 3.342494 3.684946 1.093941 2.181869 20 H 2.736889 3.265418 3.296964 2.175608 1.094210 21 H 3.265316 2.736791 2.175579 3.296915 2.208310 22 H 4.725681 4.725640 3.544297 3.544408 2.934222 23 H 5.469916 5.469904 4.357055 4.357089 3.159128 6 7 8 9 10 6 C 0.000000 7 C 2.526683 0.000000 8 C 2.966439 1.554766 0.000000 9 O 2.365947 3.503081 2.951593 0.000000 10 O 1.428416 2.951746 3.503216 2.289539 0.000000 11 C 2.314314 3.296328 3.296350 1.412128 1.412124 12 H 3.357513 2.204246 1.094635 2.615091 3.497158 13 H 3.963969 2.197691 1.094435 3.950851 4.578100 14 H 2.759558 1.094638 2.204245 3.497038 2.615323 15 H 3.476120 1.094435 2.197696 4.577964 3.951000 16 H 3.854090 3.875177 3.324005 4.586163 5.184231 17 H 3.299795 3.323997 3.875184 5.184214 4.586154 18 H 2.181862 2.194894 3.499511 4.338596 2.807816 19 H 3.490636 3.499509 2.194893 2.807802 4.338666 20 H 2.208309 3.973506 3.479486 2.038807 3.094872 21 H 1.094208 3.479490 3.973486 3.094972 2.038787 22 H 2.934185 2.983388 2.983452 2.073474 2.073493 23 H 3.159133 4.363174 4.363181 2.052584 2.052562 11 12 13 14 15 11 C 0.000000 12 H 2.878688 0.000000 13 H 4.364017 1.759244 0.000000 14 H 2.878685 2.354353 2.931694 0.000000 15 H 4.363997 2.931719 2.336087 1.759237 0.000000 16 H 5.451762 4.245061 3.336653 4.901971 4.134624 17 H 5.451730 4.901963 4.134656 4.245063 3.336619 18 H 3.941898 4.190954 4.173249 2.512884 2.500719 19 H 3.941985 2.512872 2.500721 4.190974 4.173234 20 H 3.094753 3.741556 4.313119 4.424366 4.912747 21 H 3.094797 4.424337 4.912724 3.741639 4.313096 22 H 1.102657 2.349703 3.953225 2.349601 3.953163 23 H 1.096991 3.840472 5.414110 3.840493 5.414107 16 17 18 19 20 16 H 0.000000 17 H 2.552178 0.000000 18 H 4.300477 2.509827 0.000000 19 H 2.509824 4.300475 4.778221 0.000000 20 H 3.315553 4.127565 4.179000 2.479637 0.000000 21 H 4.127450 3.315440 2.479622 4.178953 2.368095 22 H 5.724226 5.724161 4.099073 4.099245 3.879580 23 H 6.416146 6.416126 4.818699 4.818753 3.708272 21 22 23 21 H 0.000000 22 H 3.879578 0.000000 23 H 3.708354 1.793733 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.017730 -0.669712 -0.672341 2 6 0 -2.017702 0.669902 -0.672211 3 6 0 -0.797486 1.295690 -0.028507 4 6 0 -0.797544 -1.295676 -0.028758 5 6 0 0.429410 -0.776796 -0.823641 6 6 0 0.429422 0.776916 -0.823527 7 6 0 -0.705902 0.777248 1.433720 8 6 0 -0.705923 -0.777518 1.433571 9 8 0 1.687000 -1.144768 -0.254904 10 8 0 1.687078 1.144771 -0.254883 11 6 0 2.293012 -0.000021 0.307600 12 1 0 0.201546 -1.177369 1.897086 13 1 0 -1.554435 -1.168218 2.003807 14 1 0 0.201560 1.176985 1.897352 15 1 0 -1.554417 1.167869 2.004007 16 1 0 -2.822295 -1.275938 -1.080700 17 1 0 -2.822241 1.276240 -1.080455 18 1 0 -0.821723 2.389120 -0.051546 19 1 0 -0.821829 -2.389100 -0.052000 20 1 0 0.404071 -1.183911 -1.838979 21 1 0 0.403993 1.184184 -1.838800 22 1 0 2.174293 -0.000047 1.403847 23 1 0 3.361519 -0.000038 0.059238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116249 1.1797056 1.0812198 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7340955804 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Exo\wlt_exercise 2_exo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000062 0.001516 -0.000011 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876152 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.000077450 -0.000007060 -0.000005636 2 6 0.000078381 0.000006403 -0.000006429 3 6 -0.000165906 0.000127167 0.000055569 4 6 -0.000164868 -0.000129188 0.000054588 5 6 0.000173416 0.000358312 -0.000058430 6 6 0.000171790 -0.000354296 -0.000054966 7 6 0.000081354 0.000174751 0.000140800 8 6 0.000079037 -0.000175286 0.000141781 9 8 -0.000255647 0.000253526 0.000150669 10 8 -0.000255820 -0.000257225 0.000143808 11 6 0.000053062 0.000001385 -0.000596879 12 1 0.000135521 0.000009428 -0.000080170 13 1 -0.000027859 0.000072302 -0.000014758 14 1 0.000135416 -0.000009380 -0.000078578 15 1 -0.000028116 -0.000071344 -0.000015371 16 1 0.000061075 -0.000054410 -0.000022025 17 1 0.000061119 0.000054347 -0.000022083 18 1 0.000027887 -0.000068742 -0.000038610 19 1 0.000028229 0.000069062 -0.000038047 20 1 -0.000000517 0.000109459 0.000043424 21 1 0.000000550 -0.000108661 0.000044492 22 1 -0.000147516 -0.000001270 -0.000008256 23 1 -0.000118039 0.000000721 0.000265107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596879 RMS 0.000143835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328604 RMS 0.000089210 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.57D-05 DEPred=-3.12D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6332D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01281 0.01609 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05728 0.06549 0.06888 Eigenvalues --- 0.07447 0.07644 0.07762 0.07814 0.08130 Eigenvalues --- 0.08173 0.08871 0.09505 0.10261 0.10295 Eigenvalues --- 0.11818 0.11997 0.12223 0.14568 0.15987 Eigenvalues --- 0.16330 0.19028 0.21037 0.23983 0.24197 Eigenvalues --- 0.25494 0.25787 0.27743 0.27805 0.28325 Eigenvalues --- 0.30260 0.32556 0.32907 0.32941 0.32948 Eigenvalues --- 0.33052 0.33148 0.33155 0.33289 0.33479 Eigenvalues --- 0.33881 0.35272 0.36084 0.36219 0.36239 Eigenvalues --- 0.38287 0.39340 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82646549D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84472 0.16836 -0.01308 Iteration 1 RMS(Cart)= 0.00206795 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86272 -0.00009 0.00012 -0.00053 -0.00041 2.86231 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R5 2.05415 -0.00008 0.00016 -0.00040 -0.00024 2.05391 R6 2.93150 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R7 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R8 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R9 2.93151 -0.00021 -0.00047 0.00020 -0.00026 2.93125 R10 2.93686 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R11 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R12 2.93609 0.00033 -0.00044 0.00217 0.00174 2.93783 R13 2.69933 -0.00031 0.00018 -0.00078 -0.00061 2.69872 R14 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R15 2.69932 -0.00031 0.00017 -0.00077 -0.00060 2.69871 R16 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06806 R17 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R18 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06900 R19 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R20 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R21 2.06818 0.00005 -0.00011 0.00028 0.00017 2.06835 R22 2.66854 0.00023 0.00008 0.00034 0.00043 2.66897 R23 2.66853 0.00023 0.00008 0.00035 0.00043 2.66896 R24 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 R25 2.07301 -0.00005 -0.00036 0.00035 -0.00002 2.07300 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12402 A7 1.85578 0.00003 -0.00006 0.00049 0.00043 1.85621 A8 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A9 1.96720 0.00003 -0.00028 0.00076 0.00047 1.96767 A10 1.90078 -0.00011 -0.00022 -0.00089 -0.00111 1.89966 A11 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A12 1.93324 0.00000 0.00022 -0.00061 -0.00038 1.93285 A13 1.85580 0.00003 -0.00006 0.00048 0.00042 1.85622 A14 1.88543 0.00005 0.00027 0.00040 0.00067 1.88609 A15 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96768 A16 1.90074 -0.00011 -0.00022 -0.00087 -0.00109 1.89965 A17 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A18 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A19 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A20 1.98904 -0.00018 -0.00093 -0.00028 -0.00121 1.98783 A21 1.90996 0.00006 0.00013 0.00024 0.00037 1.91034 A22 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A23 1.95210 0.00000 0.00013 0.00083 0.00096 1.95306 A24 1.86920 0.00005 0.00034 -0.00003 0.00031 1.86952 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A26 1.98910 -0.00018 -0.00092 -0.00031 -0.00123 1.98786 A27 1.90993 0.00006 0.00012 0.00026 0.00039 1.91032 A28 1.83130 0.00009 0.00025 -0.00040 -0.00016 1.83114 A29 1.95210 0.00000 0.00013 0.00084 0.00096 1.95307 A30 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86951 A31 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A32 1.90238 0.00002 -0.00016 0.00037 0.00021 1.90258 A33 1.90235 -0.00004 0.00019 -0.00050 -0.00032 1.90204 A34 1.94467 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A35 1.93580 -0.00001 0.00022 0.00016 0.00038 1.93619 A36 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A37 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A38 1.90236 0.00002 -0.00017 0.00039 0.00022 1.90257 A39 1.90237 -0.00004 0.00019 -0.00052 -0.00033 1.90204 A40 1.94468 -0.00001 -0.00008 -0.00026 -0.00034 1.94434 A41 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A42 1.86680 0.00000 -0.00012 0.00008 -0.00004 1.86677 A43 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A44 1.90455 -0.00019 -0.00058 0.00033 -0.00025 1.90430 A45 1.89059 0.00017 0.00051 -0.00057 -0.00006 1.89053 A46 1.92815 -0.00003 0.00000 0.00036 0.00036 1.92851 A47 1.90478 -0.00016 -0.00034 -0.00085 -0.00119 1.90358 A48 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A49 1.90475 -0.00016 -0.00034 -0.00084 -0.00118 1.90357 A50 1.90706 0.00022 0.00018 0.00149 0.00167 1.90872 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12582 0.00003 0.00025 -0.00053 -0.00029 -3.12611 D3 3.12582 -0.00003 -0.00025 0.00054 0.00029 3.12611 D4 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D5 -1.02907 0.00000 0.00004 0.00000 0.00004 -1.02903 D6 1.00893 -0.00009 -0.00011 -0.00057 -0.00069 1.00824 D7 -3.13253 -0.00003 0.00018 -0.00056 -0.00039 -3.13292 D8 2.12792 0.00003 0.00028 -0.00052 -0.00024 2.12768 D9 -2.11728 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D10 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D11 1.02908 0.00000 -0.00004 -0.00001 -0.00005 1.02903 D12 -1.00894 0.00009 0.00011 0.00058 0.00069 -1.00825 D13 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D14 -2.12789 -0.00003 -0.00027 0.00050 0.00023 -2.12766 D15 2.11727 0.00006 -0.00012 0.00109 0.00097 2.11824 D16 -0.02446 0.00001 -0.00041 0.00108 0.00067 -0.02379 D17 -0.97549 0.00003 -0.00004 0.00031 0.00027 -0.97522 D18 -3.02073 0.00005 0.00017 0.00125 0.00142 -3.01931 D19 1.17040 0.00006 0.00025 0.00130 0.00155 1.17195 D20 1.05223 0.00005 0.00013 0.00060 0.00073 1.05296 D21 -0.99301 0.00006 0.00034 0.00154 0.00188 -0.99113 D22 -3.08506 0.00008 0.00042 0.00159 0.00201 -3.08305 D23 -3.10990 -0.00003 0.00031 -0.00081 -0.00051 -3.11041 D24 1.12804 -0.00001 0.00051 0.00012 0.00064 1.12868 D25 -0.96401 0.00000 0.00060 0.00017 0.00077 -0.96324 D26 0.95700 -0.00008 -0.00010 -0.00056 -0.00066 0.95634 D27 3.08819 -0.00005 -0.00033 -0.00056 -0.00089 3.08730 D28 -1.16326 -0.00006 -0.00046 -0.00053 -0.00099 -1.16424 D29 -1.05163 -0.00008 -0.00005 -0.00089 -0.00094 -1.05257 D30 1.07956 -0.00006 -0.00029 -0.00089 -0.00117 1.07839 D31 3.11130 -0.00006 -0.00041 -0.00086 -0.00127 3.11003 D32 3.11934 0.00000 -0.00012 0.00026 0.00014 3.11948 D33 -1.03265 0.00002 -0.00036 0.00027 -0.00009 -1.03274 D34 0.99909 0.00001 -0.00049 0.00030 -0.00019 0.99890 D35 0.97542 -0.00003 0.00002 -0.00027 -0.00025 0.97517 D36 3.02064 -0.00005 -0.00019 -0.00119 -0.00138 3.01926 D37 -1.17049 -0.00006 -0.00027 -0.00124 -0.00151 -1.17201 D38 -1.05231 -0.00005 -0.00015 -0.00055 -0.00070 -1.05301 D39 0.99291 -0.00006 -0.00036 -0.00148 -0.00184 0.99107 D40 3.08497 -0.00008 -0.00045 -0.00152 -0.00197 3.08300 D41 3.10985 0.00003 -0.00032 0.00085 0.00053 3.11038 D42 -1.12812 0.00001 -0.00054 -0.00007 -0.00061 -1.12873 D43 0.96394 0.00000 -0.00062 -0.00012 -0.00074 0.96320 D44 -0.95697 0.00008 0.00010 0.00054 0.00064 -0.95634 D45 -3.08815 0.00005 0.00034 0.00052 0.00086 -3.08729 D46 1.16328 0.00006 0.00047 0.00050 0.00097 1.16425 D47 1.05166 0.00008 0.00006 0.00086 0.00092 1.05258 D48 -1.07952 0.00006 0.00030 0.00085 0.00114 -1.07837 D49 -3.11127 0.00006 0.00042 0.00083 0.00125 -3.11002 D50 -3.11932 0.00000 0.00013 -0.00029 -0.00016 -3.11948 D51 1.03268 -0.00002 0.00037 -0.00030 0.00007 1.03275 D52 -0.99907 -0.00001 0.00049 -0.00032 0.00017 -0.99890 D53 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00003 D54 2.14209 -0.00017 -0.00089 -0.00083 -0.00172 2.14036 D55 -2.12064 -0.00006 -0.00029 -0.00068 -0.00096 -2.12160 D56 -2.14192 0.00017 0.00092 0.00073 0.00166 -2.14026 D57 0.00012 0.00000 0.00002 -0.00007 -0.00005 0.00007 D58 2.02058 0.00011 0.00063 0.00008 0.00071 2.02129 D59 2.12078 0.00006 0.00032 0.00059 0.00091 2.12169 D60 -2.02037 -0.00011 -0.00059 -0.00021 -0.00080 -2.02116 D61 0.00009 0.00000 0.00002 -0.00006 -0.00004 0.00006 D62 -1.89302 0.00010 0.00045 0.00206 0.00250 -1.89052 D63 0.19821 0.00003 0.00020 0.00120 0.00140 0.19961 D64 2.27529 0.00010 0.00063 0.00194 0.00257 2.27786 D65 1.89285 -0.00010 -0.00048 -0.00196 -0.00243 1.89042 D66 -0.19840 -0.00003 -0.00023 -0.00109 -0.00132 -0.19972 D67 -2.27547 -0.00010 -0.00066 -0.00184 -0.00250 -2.27797 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 2.10561 0.00004 -0.00030 0.00043 0.00013 2.10574 D70 -2.09999 0.00004 -0.00035 0.00047 0.00012 -2.09987 D71 -2.10567 -0.00004 0.00028 -0.00037 -0.00008 -2.10576 D72 -0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00001 D73 2.07754 -0.00001 -0.00007 0.00009 0.00002 2.07756 D74 2.09995 -0.00003 0.00034 -0.00042 -0.00008 2.09987 D75 -2.07761 0.00001 0.00004 -0.00001 0.00003 -2.07757 D76 -0.00003 0.00000 -0.00001 0.00004 0.00002 0.00000 D77 -0.33111 -0.00008 -0.00046 -0.00188 -0.00234 -0.33345 D78 1.78305 -0.00003 -0.00014 -0.00159 -0.00173 1.78132 D79 -2.40300 0.00011 -0.00014 -0.00007 -0.00021 -2.40321 D80 0.33119 0.00008 0.00047 0.00184 0.00231 0.33349 D81 -1.78295 0.00003 0.00016 0.00154 0.00169 -1.78126 D82 2.40310 -0.00011 0.00016 0.00001 0.00017 2.40327 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012635 0.001800 NO RMS Displacement 0.002069 0.001200 NO Predicted change in Energy=-3.885243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487822 0.912193 0.006668 2 6 0 -0.487774 -0.427329 0.005892 3 6 0 0.734158 -1.052867 -0.634278 4 6 0 0.734059 1.538560 -0.632782 5 6 0 1.958954 1.019747 0.165045 6 6 0 1.958999 -0.534883 0.164171 7 6 0 0.831657 -0.533612 -2.095777 8 6 0 0.831598 1.020998 -2.094881 9 8 0 3.216834 1.387720 -0.402238 10 8 0 3.216936 -0.902138 -0.403440 11 6 0 3.822207 0.243111 -0.966279 12 1 0 1.741186 1.420833 -2.554794 13 1 0 -0.014613 1.412384 -2.668228 14 1 0 1.741269 -0.932848 -2.556163 15 1 0 -0.014526 -0.924402 -2.669572 16 1 0 -1.293550 1.517918 0.413129 17 1 0 -1.293455 -1.033585 0.411652 18 1 0 0.710022 -2.146453 -0.612364 19 1 0 0.709841 2.632119 -0.609611 20 1 0 1.931907 1.427402 1.180294 21 1 0 1.931918 -0.943684 1.178958 22 1 0 3.702707 0.243692 -2.062533 23 1 0 4.890465 0.243018 -0.716887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514673 0.000000 4 C 1.514671 2.401146 2.591427 0.000000 5 C 2.454255 2.847075 2.536685 1.551149 0.000000 6 C 2.847063 2.454244 1.551149 2.536687 1.554631 7 C 2.872569 2.483788 1.554062 2.538459 2.965643 8 C 2.483791 2.872567 2.538458 1.554065 2.525510 9 O 3.757368 4.145491 3.489124 2.498014 1.428103 10 O 4.145506 3.757375 2.498037 3.489166 2.366292 11 C 4.468853 4.468841 3.365386 3.365422 2.314038 12 H 3.433406 3.865369 3.289631 2.173084 2.757865 13 H 2.762098 3.280144 3.282540 2.172434 3.475135 14 H 3.865376 3.433411 2.173089 3.289639 3.356335 15 H 3.280145 2.762092 2.172430 3.282541 3.963508 16 H 1.086881 2.144552 3.437673 2.281569 3.299773 17 H 2.144553 1.086881 2.281570 3.437672 3.854238 18 H 3.342656 2.184569 1.094072 3.685149 3.491278 19 H 2.184569 3.342656 3.685148 1.094072 2.181769 20 H 2.738234 3.267124 3.298334 2.175877 1.094369 21 H 3.267061 2.738177 2.175862 3.298303 2.209935 22 H 4.721125 4.721099 3.540234 3.540302 2.933435 23 H 5.467843 5.467836 4.354426 4.354448 3.158302 6 7 8 9 10 6 C 0.000000 7 C 2.525523 0.000000 8 C 2.965656 1.554610 0.000000 9 O 2.366299 3.499809 2.947690 0.000000 10 O 1.428098 2.947774 3.499894 2.289858 0.000000 11 C 2.314031 3.289750 3.289771 1.412355 1.412352 12 H 3.356344 2.204040 1.094869 2.610006 3.493187 13 H 3.963518 2.197902 1.094524 3.946843 4.574842 14 H 2.757898 1.094870 2.204041 3.493096 2.610125 15 H 3.475144 1.094524 2.197903 4.574757 3.946922 16 H 3.854225 3.875550 3.324650 4.585340 5.183429 17 H 3.299759 3.324647 3.875548 5.183420 4.585333 18 H 2.181767 2.194667 3.499341 4.338046 2.806525 19 H 3.491280 3.499340 2.194666 2.806519 4.338087 20 H 2.209932 3.973508 3.478881 2.038877 3.096170 21 H 1.094369 3.478882 3.973500 3.096229 2.038867 22 H 2.933413 2.974599 2.974646 2.073993 2.074003 23 H 3.158305 4.356423 4.356435 2.051923 2.051910 11 12 13 14 15 11 C 0.000000 12 H 2.870725 0.000000 13 H 4.357180 1.759479 0.000000 14 H 2.870699 2.353681 2.931858 0.000000 15 H 4.357157 2.931863 2.336786 1.759475 0.000000 16 H 5.449667 4.245894 3.337900 4.902354 4.135683 17 H 5.449647 4.902348 4.135682 4.245896 3.337892 18 H 3.939666 4.190688 4.173367 2.512899 2.500096 19 H 3.939720 2.512891 2.500098 4.190691 4.173366 20 H 3.095732 3.739960 4.312805 4.423599 4.913354 21 H 3.095758 4.423598 4.913337 3.739999 4.312795 22 H 1.102748 2.339989 3.943498 2.339905 3.943446 23 H 1.096983 3.831855 5.406935 3.831844 5.406921 16 17 18 19 20 16 H 0.000000 17 H 2.551504 0.000000 18 H 4.300414 2.510181 0.000000 19 H 2.510183 4.300414 4.778573 0.000000 20 H 3.316671 4.129192 4.180797 2.479626 0.000000 21 H 4.129119 3.316606 2.479621 4.180767 2.371086 22 H 5.719715 5.719674 4.095357 4.095462 3.879797 23 H 6.414387 6.414374 4.816285 4.816319 3.708791 21 22 23 21 H 0.000000 22 H 3.879796 0.000000 23 H 3.708839 1.794863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018650 -0.669704 -0.669578 2 6 0 -2.018633 0.669819 -0.669500 3 6 0 -0.797421 1.295718 -0.028309 4 6 0 -0.797459 -1.295709 -0.028457 5 6 0 0.428302 -0.777282 -0.825204 6 6 0 0.428309 0.777349 -0.825140 7 6 0 -0.701521 0.777227 1.433565 8 6 0 -0.701543 -0.777383 1.433479 9 8 0 1.685565 -1.144929 -0.256344 10 8 0 1.685612 1.144929 -0.256335 11 6 0 2.290290 -0.000013 0.307767 12 1 0 0.207547 -1.176957 1.894602 13 1 0 -1.548375 -1.168491 2.006097 14 1 0 0.207575 1.176724 1.894746 15 1 0 -1.548345 1.168295 2.006225 16 1 0 -2.823915 -1.275660 -1.076611 17 1 0 -2.823882 1.275844 -1.076463 18 1 0 -0.821559 2.389293 -0.050819 19 1 0 -0.821626 -2.389280 -0.051085 20 1 0 0.402382 -1.185466 -1.840270 21 1 0 0.402337 1.185620 -1.840168 22 1 0 2.169582 -0.000026 1.403888 23 1 0 3.358822 -0.000024 0.059551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115083 1.1809872 1.0821747 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652410002 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Exo\wlt_exercise 2_exo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000587 -0.000002 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879982 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069213 0.000045806 -0.000038068 2 6 0.000069785 -0.000046162 -0.000038474 3 6 -0.000071949 0.000032340 0.000027145 4 6 -0.000071274 -0.000033245 0.000026199 5 6 0.000052890 0.000088431 0.000018632 6 6 0.000052046 -0.000087062 0.000020577 7 6 -0.000002329 0.000059631 -0.000022677 8 6 -0.000002856 -0.000059562 -0.000021510 9 8 -0.000071766 0.000088277 0.000085612 10 8 -0.000072287 -0.000090602 0.000082265 11 6 0.000227237 0.000001170 -0.000207531 12 1 -0.000043255 0.000008665 0.000009561 13 1 0.000010265 0.000010932 -0.000020238 14 1 -0.000043287 -0.000008651 0.000010234 15 1 0.000010247 -0.000010625 -0.000020224 16 1 0.000000668 0.000008788 0.000004544 17 1 0.000000608 -0.000008772 0.000004584 18 1 0.000000227 0.000013359 -0.000003920 19 1 0.000000180 -0.000013205 -0.000003670 20 1 0.000019217 -0.000013387 -0.000027757 21 1 0.000019832 0.000014102 -0.000027431 22 1 -0.000059707 -0.000000714 0.000115910 23 1 -0.000093705 0.000000486 0.000026236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227237 RMS 0.000057819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109543 RMS 0.000024758 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.83D-06 DEPred=-3.89D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2873D-02 Trust test= 9.86D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01257 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04568 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05828 0.06550 0.06911 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08774 0.08872 0.09288 0.10261 0.10341 Eigenvalues --- 0.11814 0.11994 0.12223 0.14561 0.15988 Eigenvalues --- 0.16320 0.19028 0.20659 0.23360 0.24194 Eigenvalues --- 0.25473 0.25787 0.27741 0.27805 0.28778 Eigenvalues --- 0.29796 0.32402 0.32907 0.32936 0.32943 Eigenvalues --- 0.33154 0.33155 0.33289 0.33355 0.33848 Eigenvalues --- 0.34715 0.35318 0.36080 0.36219 0.36708 Eigenvalues --- 0.37058 0.39336 0.51074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00291178D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01475 -0.01479 -0.00789 0.00794 Iteration 1 RMS(Cart)= 0.00021727 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R6 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R7 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R8 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R9 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R10 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93685 R11 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R12 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R13 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R14 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R15 2.69871 -0.00005 0.00011 -0.00027 -0.00017 2.69855 R16 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R17 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R18 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R19 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R20 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R21 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R22 2.66897 0.00009 0.00013 0.00019 0.00031 2.66928 R23 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R24 2.08389 -0.00011 -0.00005 -0.00027 -0.00032 2.08357 R25 2.07300 -0.00009 -0.00003 -0.00022 -0.00026 2.07274 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A7 1.85621 0.00000 0.00005 -0.00012 -0.00007 1.85614 A8 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A9 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A10 1.89966 0.00004 -0.00001 0.00024 0.00023 1.89990 A11 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A12 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A13 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85615 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A15 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A16 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A17 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A18 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A19 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A20 1.98783 0.00001 0.00001 0.00012 0.00012 1.98795 A21 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A22 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A23 1.95306 0.00000 0.00007 -0.00006 0.00001 1.95307 A24 1.86952 -0.00002 -0.00010 -0.00008 -0.00018 1.86934 A25 1.91155 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A27 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A28 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A29 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A30 1.86951 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A31 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A32 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A33 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A34 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A35 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A36 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A37 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A38 1.90257 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A39 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A40 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A41 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A42 1.86677 -0.00001 -0.00004 -0.00020 -0.00023 1.86653 A43 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 A44 1.90430 -0.00002 0.00001 -0.00014 -0.00012 1.90418 A45 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A46 1.92851 -0.00002 -0.00004 -0.00018 -0.00022 1.92829 A47 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A48 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A49 1.90357 -0.00001 -0.00007 -0.00006 -0.00013 1.90344 A50 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D3 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D6 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D7 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D8 2.12768 -0.00002 -0.00005 -0.00028 -0.00033 2.12735 D9 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D10 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D11 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D12 -1.00825 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D13 3.13291 0.00000 0.00000 0.00011 0.00011 3.13302 D14 -2.12766 0.00002 0.00005 0.00027 0.00032 -2.12734 D15 2.11824 -0.00001 0.00003 0.00006 0.00010 2.11834 D16 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02355 D17 -0.97522 0.00000 0.00000 -0.00010 -0.00010 -0.97532 D18 -3.01931 -0.00002 -0.00002 -0.00013 -0.00015 -3.01947 D19 1.17195 -0.00001 0.00008 -0.00018 -0.00009 1.17186 D20 1.05296 -0.00001 0.00002 -0.00007 -0.00005 1.05292 D21 -0.99113 -0.00002 0.00000 -0.00010 -0.00010 -0.99123 D22 -3.08305 -0.00001 0.00011 -0.00015 -0.00004 -3.08309 D23 -3.11041 0.00000 0.00000 -0.00004 -0.00004 -3.11045 D24 1.12868 -0.00001 -0.00002 -0.00007 -0.00009 1.12859 D25 -0.96324 0.00000 0.00009 -0.00012 -0.00003 -0.96327 D26 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D27 3.08730 0.00001 0.00008 0.00005 0.00012 3.08742 D28 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D29 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D30 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D31 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D32 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D33 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D34 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D35 0.97517 0.00000 0.00000 0.00013 0.00013 0.97530 D36 3.01926 0.00002 0.00002 0.00016 0.00018 3.01944 D37 -1.17201 0.00001 -0.00009 0.00021 0.00012 -1.17189 D38 -1.05301 0.00001 -0.00002 0.00010 0.00007 -1.05294 D39 0.99107 0.00002 -0.00001 0.00013 0.00013 0.99120 D40 3.08300 0.00001 -0.00011 0.00018 0.00007 3.08307 D41 3.11038 0.00000 0.00000 0.00006 0.00006 3.11044 D42 -1.12873 0.00001 0.00002 0.00010 0.00012 -1.12861 D43 0.96320 0.00000 -0.00009 0.00014 0.00005 0.96325 D44 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D45 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D46 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D47 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05258 D48 -1.07837 -0.00001 -0.00003 -0.00008 -0.00010 -1.07848 D49 -3.11002 0.00001 0.00002 0.00013 0.00015 -3.10987 D50 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D51 1.03275 0.00000 -0.00005 0.00000 -0.00006 1.03269 D52 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D53 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D54 2.14036 0.00001 0.00001 0.00006 0.00008 2.14044 D55 -2.12160 0.00000 -0.00006 -0.00004 -0.00010 -2.12170 D56 -2.14026 -0.00001 -0.00001 -0.00012 -0.00013 -2.14039 D57 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00003 D58 2.02129 -0.00001 -0.00007 -0.00014 -0.00021 2.02108 D59 2.12169 0.00000 0.00006 -0.00001 0.00005 2.12174 D60 -2.02116 0.00001 0.00007 0.00007 0.00015 -2.02102 D61 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D62 -1.89052 0.00001 -0.00003 0.00036 0.00033 -1.89019 D63 0.19961 0.00000 -0.00003 0.00031 0.00028 0.19989 D64 2.27786 0.00000 0.00001 0.00022 0.00023 2.27809 D65 1.89042 -0.00001 0.00003 -0.00031 -0.00028 1.89014 D66 -0.19972 0.00000 0.00003 -0.00026 -0.00023 -0.19995 D67 -2.27797 0.00000 -0.00001 -0.00017 -0.00018 -2.27814 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10574 0.00000 0.00006 -0.00006 0.00000 2.10574 D70 -2.09987 -0.00001 0.00004 -0.00021 -0.00016 -2.10003 D71 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.07756 -0.00001 -0.00002 -0.00013 -0.00015 2.07740 D74 2.09987 0.00001 -0.00005 0.00021 0.00017 2.10003 D75 -2.07757 0.00001 0.00002 0.00015 0.00017 -2.07741 D76 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D77 -0.33345 0.00000 0.00006 -0.00051 -0.00044 -0.33389 D78 1.78132 -0.00004 -0.00004 -0.00083 -0.00088 1.78044 D79 -2.40321 0.00002 0.00021 -0.00041 -0.00020 -2.40341 D80 0.33349 -0.00001 -0.00006 0.00048 0.00042 0.33391 D81 -1.78126 0.00004 0.00004 0.00080 0.00085 -1.78041 D82 2.40327 -0.00002 -0.00021 0.00038 0.00017 2.40344 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001345 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.345491D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,16) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,17) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5511 -DE/DX = 0.0 ! ! R7 R(3,7) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0941 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5511 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,19) 1.0941 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5546 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.4281 -DE/DX = 0.0 ! ! R14 R(5,20) 1.0944 -DE/DX = 0.0 ! ! R15 R(6,10) 1.4281 -DE/DX = 0.0 ! ! R16 R(6,21) 1.0944 -DE/DX = 0.0 ! ! R17 R(7,8) 1.5546 -DE/DX = 0.0 ! ! R18 R(7,14) 1.0949 -DE/DX = 0.0 ! ! R19 R(7,15) 1.0945 -DE/DX = 0.0 ! ! R20 R(8,12) 1.0949 -DE/DX = 0.0 ! ! R21 R(8,13) 1.0945 -DE/DX = 0.0 ! ! R22 R(9,11) 1.4124 -DE/DX = 0.0001 ! ! R23 R(10,11) 1.4124 -DE/DX = 0.0001 ! ! R24 R(11,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(11,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,16) 123.8865 -DE/DX = 0.0 ! ! A3 A(4,1,16) 121.6976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4097 -DE/DX = 0.0 ! ! A5 A(1,2,17) 123.8866 -DE/DX = 0.0 ! ! A6 A(3,2,17) 121.6976 -DE/DX = 0.0 ! ! A7 A(2,3,6) 106.3531 -DE/DX = 0.0 ! ! A8 A(2,3,7) 108.065 -DE/DX = 0.0 ! ! A9 A(2,3,18) 112.7393 -DE/DX = 0.0 ! ! A10 A(6,3,7) 108.8427 -DE/DX = 0.0 ! ! A11 A(6,3,18) 109.9315 -DE/DX = 0.0 ! ! A12 A(7,3,18) 110.7444 -DE/DX = 0.0 ! ! A13 A(1,4,5) 106.3538 -DE/DX = 0.0 ! ! A14 A(1,4,8) 108.0651 -DE/DX = 0.0 ! ! A15 A(1,4,19) 112.7395 -DE/DX = 0.0 ! ! A16 A(5,4,8) 108.8417 -DE/DX = 0.0 ! ! A17 A(5,4,19) 109.9317 -DE/DX = 0.0 ! ! A18 A(8,4,19) 110.7442 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.5241 -DE/DX = 0.0 ! ! A20 A(4,5,9) 113.8943 -DE/DX = 0.0 ! ! A21 A(4,5,20) 109.4542 -DE/DX = 0.0 ! ! A22 A(6,5,9) 104.9168 -DE/DX = 0.0 ! ! A23 A(6,5,20) 111.9022 -DE/DX = 0.0 ! ! A24 A(9,5,20) 107.1155 -DE/DX = 0.0 ! ! A25 A(3,6,5) 109.524 -DE/DX = 0.0 ! ! A26 A(3,6,10) 113.8962 -DE/DX = 0.0 ! ! A27 A(3,6,21) 109.453 -DE/DX = 0.0 ! ! A28 A(5,6,10) 104.9166 -DE/DX = 0.0 ! ! A29 A(5,6,21) 111.9024 -DE/DX = 0.0 ! ! A30 A(10,6,21) 107.115 -DE/DX = 0.0 ! ! A31 A(3,7,8) 109.4864 -DE/DX = 0.0 ! ! A32 A(3,7,14) 109.01 -DE/DX = 0.0 ! ! A33 A(3,7,15) 108.9787 -DE/DX = 0.0 ! ! A34 A(8,7,14) 111.4024 -DE/DX = 0.0 ! ! A35 A(8,7,15) 110.9353 -DE/DX = 0.0 ! ! A36 A(14,7,15) 106.9574 -DE/DX = 0.0 ! ! A37 A(4,8,7) 109.4863 -DE/DX = 0.0 ! ! A38 A(4,8,12) 109.0095 -DE/DX = 0.0 ! ! A39 A(4,8,13) 108.9789 -DE/DX = 0.0 ! ! A40 A(7,8,12) 111.4024 -DE/DX = 0.0 ! ! A41 A(7,8,13) 110.9353 -DE/DX = 0.0 ! ! A42 A(12,8,13) 106.9578 -DE/DX = 0.0 ! ! A43 A(5,9,11) 109.1084 -DE/DX = 0.0 ! ! A44 A(6,10,11) 109.1084 -DE/DX = 0.0 ! ! A45 A(9,11,10) 108.3196 -DE/DX = 0.0 ! ! A46 A(9,11,22) 110.4955 -DE/DX = 0.0 ! ! A47 A(9,11,23) 109.0673 -DE/DX = 0.0 ! ! A48 A(10,11,22) 110.4966 -DE/DX = 0.0 ! ! A49 A(10,11,23) 109.0665 -DE/DX = 0.0 ! ! A50 A(22,11,23) 109.3619 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) 0.0003 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -179.1128 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 179.1129 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -58.959 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) 57.7678 -DE/DX = 0.0 ! ! D7 D(2,1,4,19) -179.5031 -DE/DX = 0.0 ! ! D8 D(16,1,4,5) 121.9068 -DE/DX = 0.0 ! ! D9 D(16,1,4,8) -121.3664 -DE/DX = 0.0 ! ! D10 D(16,1,4,19) 1.3627 -DE/DX = 0.0 ! ! D11 D(1,2,3,6) 58.9592 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -57.7683 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) 179.5026 -DE/DX = 0.0 ! ! D14 D(17,2,3,6) -121.9062 -DE/DX = 0.0 ! ! D15 D(17,2,3,7) 121.3663 -DE/DX = 0.0 ! ! D16 D(17,2,3,18) -1.3628 -DE/DX = 0.0 ! ! D17 D(2,3,6,5) -55.8758 -DE/DX = 0.0 ! ! D18 D(2,3,6,10) -172.994 -DE/DX = 0.0 ! ! D19 D(2,3,6,21) 67.1478 -DE/DX = 0.0 ! ! D20 D(7,3,6,5) 60.3304 -DE/DX = 0.0 ! ! D21 D(7,3,6,10) -56.7878 -DE/DX = 0.0 ! ! D22 D(7,3,6,21) -176.646 -DE/DX = 0.0 ! ! D23 D(18,3,6,5) -178.2133 -DE/DX = 0.0 ! ! D24 D(18,3,6,10) 64.6686 -DE/DX = 0.0 ! ! D25 D(18,3,6,21) -55.1896 -DE/DX = 0.0 ! ! D26 D(2,3,7,8) 54.7942 -DE/DX = 0.0 ! ! D27 D(2,3,7,14) 176.8894 -DE/DX = 0.0 ! ! D28 D(2,3,7,15) -66.7063 -DE/DX = 0.0 ! ! D29 D(6,3,7,8) -60.308 -DE/DX = 0.0 ! ! D30 D(6,3,7,14) 61.7872 -DE/DX = 0.0 ! ! D31 D(6,3,7,15) 178.1915 -DE/DX = 0.0 ! ! D32 D(18,3,7,8) 178.733 -DE/DX = 0.0 ! ! D33 D(18,3,7,14) -59.1719 -DE/DX = 0.0 ! ! D34 D(18,3,7,15) 57.2325 -DE/DX = 0.0 ! ! D35 D(1,4,5,6) 55.8732 -DE/DX = 0.0 ! ! D36 D(1,4,5,9) 172.9906 -DE/DX = 0.0 ! ! D37 D(1,4,5,20) -67.151 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -60.333 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 56.7844 -DE/DX = 0.0 ! ! D40 D(8,4,5,20) 176.6427 -DE/DX = 0.0 ! ! D41 D(19,4,5,6) 178.2114 -DE/DX = 0.0 ! ! D42 D(19,4,5,9) -64.6712 -DE/DX = 0.0 ! ! D43 D(19,4,5,20) 55.1872 -DE/DX = 0.0 ! ! D44 D(1,4,8,7) -54.7941 -DE/DX = 0.0 ! ! D45 D(1,4,8,12) -176.8889 -DE/DX = 0.0 ! ! D46 D(1,4,8,13) 66.7064 -DE/DX = 0.0 ! ! D47 D(5,4,8,7) 60.3085 -DE/DX = 0.0 ! ! D48 D(5,4,8,12) -61.7863 -DE/DX = 0.0 ! ! D49 D(5,4,8,13) -178.191 -DE/DX = 0.0 ! ! D50 D(19,4,8,7) -178.733 -DE/DX = 0.0 ! ! D51 D(19,4,8,12) 59.1722 -DE/DX = 0.0 ! ! D52 D(19,4,8,13) -57.2326 -DE/DX = 0.0 ! ! D53 D(4,5,6,3) 0.0018 -DE/DX = 0.0 ! ! D54 D(4,5,6,10) 122.6338 -DE/DX = 0.0 ! ! D55 D(4,5,6,21) -121.5589 -DE/DX = 0.0 ! ! D56 D(9,5,6,3) -122.6281 -DE/DX = 0.0 ! ! D57 D(9,5,6,10) 0.0038 -DE/DX = 0.0 ! ! D58 D(9,5,6,21) 115.8112 -DE/DX = 0.0 ! ! D59 D(20,5,6,3) 121.5639 -DE/DX = 0.0 ! ! D60 D(20,5,6,10) -115.8041 -DE/DX = 0.0 ! ! D61 D(20,5,6,21) 0.0032 -DE/DX = 0.0 ! ! D62 D(4,5,9,11) -108.3186 -DE/DX = 0.0 ! ! D63 D(6,5,9,11) 11.4367 -DE/DX = 0.0 ! ! D64 D(20,5,9,11) 130.5117 -DE/DX = 0.0 ! ! D65 D(3,6,10,11) 108.313 -DE/DX = 0.0 ! ! D66 D(5,6,10,11) -11.4431 -DE/DX = 0.0 ! ! D67 D(21,6,10,11) -130.5179 -DE/DX = 0.0 ! ! D68 D(3,7,8,4) 0.0 -DE/DX = 0.0 ! ! D69 D(3,7,8,12) 120.6502 -DE/DX = 0.0 ! ! D70 D(3,7,8,13) -120.3138 -DE/DX = 0.0 ! ! D71 D(14,7,8,4) -120.651 -DE/DX = 0.0 ! ! D72 D(14,7,8,12) -0.0008 -DE/DX = 0.0 ! ! D73 D(14,7,8,13) 119.0352 -DE/DX = 0.0 ! ! D74 D(15,7,8,4) 120.3136 -DE/DX = 0.0 ! ! D75 D(15,7,8,12) -119.0362 -DE/DX = 0.0 ! ! D76 D(15,7,8,13) -0.0002 -DE/DX = 0.0 ! ! D77 D(5,9,11,10) -19.105 -DE/DX = 0.0 ! ! D78 D(5,9,11,22) 102.0621 -DE/DX = 0.0 ! ! D79 D(5,9,11,23) -137.694 -DE/DX = 0.0 ! ! D80 D(6,10,11,9) 19.1077 -DE/DX = 0.0 ! ! D81 D(6,10,11,22) -102.0587 -DE/DX = 0.0 ! ! D82 D(6,10,11,23) 137.6972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487822 0.912193 0.006668 2 6 0 -0.487774 -0.427329 0.005892 3 6 0 0.734158 -1.052867 -0.634278 4 6 0 0.734059 1.538560 -0.632782 5 6 0 1.958954 1.019747 0.165045 6 6 0 1.958999 -0.534883 0.164171 7 6 0 0.831657 -0.533612 -2.095777 8 6 0 0.831598 1.020998 -2.094881 9 8 0 3.216834 1.387720 -0.402238 10 8 0 3.216936 -0.902138 -0.403440 11 6 0 3.822207 0.243111 -0.966279 12 1 0 1.741186 1.420833 -2.554794 13 1 0 -0.014613 1.412384 -2.668228 14 1 0 1.741269 -0.932848 -2.556163 15 1 0 -0.014526 -0.924402 -2.669572 16 1 0 -1.293550 1.517918 0.413129 17 1 0 -1.293455 -1.033585 0.411652 18 1 0 0.710022 -2.146453 -0.612364 19 1 0 0.709841 2.632119 -0.609611 20 1 0 1.931907 1.427402 1.180294 21 1 0 1.931918 -0.943684 1.178958 22 1 0 3.702707 0.243692 -2.062533 23 1 0 4.890465 0.243018 -0.716887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514673 0.000000 4 C 1.514671 2.401146 2.591427 0.000000 5 C 2.454255 2.847075 2.536685 1.551149 0.000000 6 C 2.847063 2.454244 1.551149 2.536687 1.554631 7 C 2.872569 2.483788 1.554062 2.538459 2.965643 8 C 2.483791 2.872567 2.538458 1.554065 2.525510 9 O 3.757368 4.145491 3.489124 2.498014 1.428103 10 O 4.145506 3.757375 2.498037 3.489166 2.366292 11 C 4.468853 4.468841 3.365386 3.365422 2.314038 12 H 3.433406 3.865369 3.289631 2.173084 2.757865 13 H 2.762098 3.280144 3.282540 2.172434 3.475135 14 H 3.865376 3.433411 2.173089 3.289639 3.356335 15 H 3.280145 2.762092 2.172430 3.282541 3.963508 16 H 1.086881 2.144552 3.437673 2.281569 3.299773 17 H 2.144553 1.086881 2.281570 3.437672 3.854238 18 H 3.342656 2.184569 1.094072 3.685149 3.491278 19 H 2.184569 3.342656 3.685148 1.094072 2.181769 20 H 2.738234 3.267124 3.298334 2.175877 1.094369 21 H 3.267061 2.738177 2.175862 3.298303 2.209935 22 H 4.721125 4.721099 3.540234 3.540302 2.933435 23 H 5.467843 5.467836 4.354426 4.354448 3.158302 6 7 8 9 10 6 C 0.000000 7 C 2.525523 0.000000 8 C 2.965656 1.554610 0.000000 9 O 2.366299 3.499809 2.947690 0.000000 10 O 1.428098 2.947774 3.499894 2.289858 0.000000 11 C 2.314031 3.289750 3.289771 1.412355 1.412352 12 H 3.356344 2.204040 1.094869 2.610006 3.493187 13 H 3.963518 2.197902 1.094524 3.946843 4.574842 14 H 2.757898 1.094870 2.204041 3.493096 2.610125 15 H 3.475144 1.094524 2.197903 4.574757 3.946922 16 H 3.854225 3.875550 3.324650 4.585340 5.183429 17 H 3.299759 3.324647 3.875548 5.183420 4.585333 18 H 2.181767 2.194667 3.499341 4.338046 2.806525 19 H 3.491280 3.499340 2.194666 2.806519 4.338087 20 H 2.209932 3.973508 3.478881 2.038877 3.096170 21 H 1.094369 3.478882 3.973500 3.096229 2.038867 22 H 2.933413 2.974599 2.974646 2.073993 2.074003 23 H 3.158305 4.356423 4.356435 2.051923 2.051910 11 12 13 14 15 11 C 0.000000 12 H 2.870725 0.000000 13 H 4.357180 1.759479 0.000000 14 H 2.870699 2.353681 2.931858 0.000000 15 H 4.357157 2.931863 2.336786 1.759475 0.000000 16 H 5.449667 4.245894 3.337900 4.902354 4.135683 17 H 5.449647 4.902348 4.135682 4.245896 3.337892 18 H 3.939666 4.190688 4.173367 2.512899 2.500096 19 H 3.939720 2.512891 2.500098 4.190691 4.173366 20 H 3.095732 3.739960 4.312805 4.423599 4.913354 21 H 3.095758 4.423598 4.913337 3.739999 4.312795 22 H 1.102748 2.339989 3.943498 2.339905 3.943446 23 H 1.096983 3.831855 5.406935 3.831844 5.406921 16 17 18 19 20 16 H 0.000000 17 H 2.551504 0.000000 18 H 4.300414 2.510181 0.000000 19 H 2.510183 4.300414 4.778573 0.000000 20 H 3.316671 4.129192 4.180797 2.479626 0.000000 21 H 4.129119 3.316606 2.479621 4.180767 2.371086 22 H 5.719715 5.719674 4.095357 4.095462 3.879797 23 H 6.414387 6.414374 4.816285 4.816319 3.708791 21 22 23 21 H 0.000000 22 H 3.879796 0.000000 23 H 3.708839 1.794863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018650 -0.669704 -0.669578 2 6 0 -2.018633 0.669819 -0.669500 3 6 0 -0.797421 1.295718 -0.028309 4 6 0 -0.797459 -1.295709 -0.028457 5 6 0 0.428302 -0.777282 -0.825204 6 6 0 0.428309 0.777349 -0.825140 7 6 0 -0.701521 0.777227 1.433565 8 6 0 -0.701543 -0.777383 1.433479 9 8 0 1.685565 -1.144929 -0.256344 10 8 0 1.685612 1.144929 -0.256335 11 6 0 2.290290 -0.000013 0.307767 12 1 0 0.207547 -1.176957 1.894602 13 1 0 -1.548375 -1.168491 2.006097 14 1 0 0.207575 1.176724 1.894746 15 1 0 -1.548345 1.168295 2.006225 16 1 0 -2.823915 -1.275660 -1.076611 17 1 0 -2.823882 1.275844 -1.076463 18 1 0 -0.821559 2.389293 -0.050819 19 1 0 -0.821626 -2.389280 -0.051085 20 1 0 0.402382 -1.185466 -1.840270 21 1 0 0.402337 1.185620 -1.840168 22 1 0 2.169582 -0.000026 1.403888 23 1 0 3.358822 -0.000024 0.059551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115083 1.1809872 1.0821747 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978392 0.654522 -0.051474 0.345819 -0.033692 -0.017402 2 C 0.654522 4.978402 0.345813 -0.051475 -0.017402 -0.033692 3 C -0.051474 0.345813 5.070553 0.009581 -0.048202 0.347115 4 C 0.345819 -0.051475 0.009581 5.070544 0.347115 -0.048201 5 C -0.033692 -0.017402 -0.048202 0.347115 4.895968 0.330848 6 C -0.017402 -0.033692 0.347115 -0.048201 0.330848 4.895959 7 C -0.033367 -0.025714 0.345633 -0.039856 -0.024581 -0.025785 8 C -0.025715 -0.033367 -0.039855 0.345633 -0.025786 -0.024581 9 O 0.002474 0.000846 -0.001099 -0.045177 0.227048 -0.032037 10 O 0.000846 0.002474 -0.045174 -0.001098 -0.032039 0.227051 11 C -0.000127 -0.000127 0.001075 0.001076 -0.057772 -0.057771 12 H 0.005132 0.000880 0.001503 -0.033509 -0.009895 0.002526 13 H -0.004798 0.002125 0.001613 -0.030500 0.004510 0.000201 14 H 0.000880 0.005133 -0.033509 0.001503 0.002526 -0.009894 15 H 0.002125 -0.004798 -0.030500 0.001613 0.000201 0.004510 16 H 0.366283 -0.047069 0.005506 -0.041981 0.002220 0.000008 17 H -0.047069 0.366283 -0.041981 0.005506 0.000008 0.002220 18 H 0.006776 -0.035311 0.370090 -0.000011 0.005517 -0.036974 19 H -0.035311 0.006776 -0.000011 0.370090 -0.036973 0.005516 20 H 0.002431 0.001584 0.003266 -0.063392 0.375348 -0.036498 21 H 0.001584 0.002431 -0.063395 0.003266 -0.036496 0.375349 22 H -0.000110 -0.000110 0.002675 0.002675 0.002013 0.002011 23 H 0.000015 0.000015 -0.000426 -0.000426 0.002830 0.002831 7 8 9 10 11 12 1 C -0.033367 -0.025715 0.002474 0.000846 -0.000127 0.005132 2 C -0.025714 -0.033367 0.000846 0.002474 -0.000127 0.000880 3 C 0.345633 -0.039855 -0.001099 -0.045174 0.001075 0.001503 4 C -0.039856 0.345633 -0.045177 -0.001098 0.001076 -0.033509 5 C -0.024581 -0.025786 0.227048 -0.032039 -0.057772 -0.009895 6 C -0.025785 -0.024581 -0.032037 0.227051 -0.057771 0.002526 7 C 5.086298 0.357692 0.000883 -0.001633 0.000602 -0.032808 8 C 0.357692 5.086300 -0.001634 0.000883 0.000601 0.362106 9 O 0.000883 -0.001634 8.257479 -0.048509 0.264206 0.009464 10 O -0.001633 0.000883 -0.048509 8.257467 0.264210 -0.000389 11 C 0.000602 0.000601 0.264206 0.264210 4.641963 -0.000480 12 H -0.032808 0.362106 0.009464 -0.000389 -0.000480 0.587260 13 H -0.030335 0.368588 0.000158 -0.000019 0.000015 -0.035696 14 H 0.362107 -0.032809 -0.000390 0.009461 -0.000480 -0.009996 15 H 0.368588 -0.030335 -0.000019 0.000158 0.000015 0.004162 16 H -0.000176 0.003483 -0.000051 0.000003 0.000001 -0.000181 17 H 0.003483 -0.000176 0.000003 -0.000051 0.000001 0.000019 18 H -0.040577 0.005162 -0.000074 0.000839 -0.000360 -0.000134 19 H 0.005162 -0.040577 0.000839 -0.000074 -0.000360 -0.001200 20 H 0.000110 0.006121 -0.042461 0.002697 0.005694 0.000255 21 H 0.006121 0.000110 0.002697 -0.042461 0.005694 -0.000040 22 H -0.001134 -0.001133 -0.053407 -0.053404 0.352788 0.000190 23 H 0.000148 0.000148 -0.033599 -0.033600 0.373223 0.000119 13 14 15 16 17 18 1 C -0.004798 0.000880 0.002125 0.366283 -0.047069 0.006776 2 C 0.002125 0.005133 -0.004798 -0.047069 0.366283 -0.035311 3 C 0.001613 -0.033509 -0.030500 0.005506 -0.041981 0.370090 4 C -0.030500 0.001503 0.001613 -0.041981 0.005506 -0.000011 5 C 0.004510 0.002526 0.000201 0.002220 0.000008 0.005517 6 C 0.000201 -0.009894 0.004510 0.000008 0.002220 -0.036974 7 C -0.030335 0.362107 0.368588 -0.000176 0.003483 -0.040577 8 C 0.368588 -0.032809 -0.030335 0.003483 -0.000176 0.005162 9 O 0.000158 -0.000390 -0.000019 -0.000051 0.000003 -0.000074 10 O -0.000019 0.009461 0.000158 0.000003 -0.000051 0.000839 11 C 0.000015 -0.000480 0.000015 0.000001 0.000001 -0.000360 12 H -0.035696 -0.009996 0.004162 -0.000181 0.000019 -0.000134 13 H 0.591211 0.004162 -0.010652 0.000493 -0.000003 -0.000145 14 H 0.004162 0.587266 -0.035696 0.000019 -0.000181 -0.001201 15 H -0.010652 -0.035696 0.591210 -0.000003 0.000493 -0.002393 16 H 0.000493 0.000019 -0.000003 0.592960 -0.006582 -0.000131 17 H -0.000003 -0.000181 0.000493 -0.006582 0.592959 -0.005881 18 H -0.000145 -0.001201 -0.002393 -0.000131 -0.005881 0.610101 19 H -0.002393 -0.000134 -0.000145 -0.005881 -0.000131 0.000000 20 H -0.000159 -0.000040 0.000008 0.000333 0.000010 -0.000168 21 H 0.000008 0.000255 -0.000159 0.000010 0.000333 -0.004994 22 H 0.000022 0.000190 0.000022 0.000000 0.000000 0.000073 23 H -0.000002 0.000119 -0.000002 0.000000 0.000000 -0.000002 19 20 21 22 23 1 C -0.035311 0.002431 0.001584 -0.000110 0.000015 2 C 0.006776 0.001584 0.002431 -0.000110 0.000015 3 C -0.000011 0.003266 -0.063395 0.002675 -0.000426 4 C 0.370090 -0.063392 0.003266 0.002675 -0.000426 5 C -0.036973 0.375348 -0.036496 0.002013 0.002830 6 C 0.005516 -0.036498 0.375349 0.002011 0.002831 7 C 0.005162 0.000110 0.006121 -0.001134 0.000148 8 C -0.040577 0.006121 0.000110 -0.001133 0.000148 9 O 0.000839 -0.042461 0.002697 -0.053407 -0.033599 10 O -0.000074 0.002697 -0.042461 -0.053404 -0.033600 11 C -0.000360 0.005694 0.005694 0.352788 0.373223 12 H -0.001200 0.000255 -0.000040 0.000190 0.000119 13 H -0.002393 -0.000159 0.000008 0.000022 -0.000002 14 H -0.000134 -0.000040 0.000255 0.000190 0.000119 15 H -0.000145 0.000008 -0.000159 0.000022 -0.000002 16 H -0.005881 0.000333 0.000010 0.000000 0.000000 17 H -0.000131 0.000010 0.000333 0.000000 0.000000 18 H 0.000000 -0.000168 -0.004994 0.000073 -0.000002 19 H 0.610101 -0.004994 -0.000168 0.000073 -0.000002 20 H -0.004994 0.615009 -0.006017 -0.000608 0.000248 21 H -0.000168 -0.006017 0.615007 -0.000608 0.000248 22 H 0.000073 -0.000608 -0.000608 0.701783 -0.073481 23 H -0.000002 0.000248 0.000248 -0.073481 0.617885 Mulliken charges: 1 1 C -0.118213 2 C -0.118216 3 C -0.148796 4 C -0.148796 5 C 0.126686 6 C 0.126689 7 C -0.280860 8 C -0.280858 9 O -0.507640 10 O -0.507636 11 C 0.206313 12 H 0.150713 13 H 0.141595 14 H 0.150710 15 H 0.141596 16 H 0.130735 17 H 0.130735 18 H 0.129801 19 H 0.129801 20 H 0.141225 21 H 0.141226 22 H 0.119481 23 H 0.143711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012522 2 C 0.012519 3 C -0.018996 4 C -0.018995 5 C 0.267911 6 C 0.267915 7 C 0.011445 8 C 0.011450 9 O -0.507640 10 O -0.507636 11 C 0.469505 Electronic spatial extent (au): = 1323.8350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= -0.0001 XZ= 2.2499 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= -0.0001 XZ= 2.2499 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0226 YYY= 0.0005 ZZZ= -2.8513 XYY= -8.7965 XXY= -0.0004 XXZ= 1.5952 XZZ= 5.9706 YZZ= -0.0002 YYZ= -2.2180 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6953 YYYY= -446.1380 ZZZZ= -383.2130 XXXY= -0.0016 XXXZ= 18.3471 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.7475 ZZZY= 0.0006 XXYY= -234.1625 XXZZ= -209.6009 YYZZ= -135.8000 XXYZ= 0.0002 YYXZ= 4.0966 ZZXY= 0.0005 N-N= 6.768652410002D+02 E-N=-2.518922692364D+03 KE= 4.960157419856D+02 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d)|C9H12O2|WLT113|22- Feb-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||wlt_exercise 2_exo product_B3LYP_6-31G(d)_opt||0,1|C,-0.487 82227,0.9121930091,0.0066679471|C,-0.4877735313,-0.4273290887,0.005892 0326|C,0.7341584542,-1.0528665517,-0.634278385|C,0.7340592788,1.538560 3777,-0.63278203|C,1.9589539916,1.0197471465,0.1650451959|C,1.95899860 32,-0.5348832539,0.1641713562|C,0.8316567343,-0.533611916,-2.095776642 3|C,0.8315980718,1.0209982361,-2.0948808828|O,3.2168344018,1.387719711 4,-0.4022382229|O,3.2169355825,-0.9021382357,-0.4034399859|C,3.8222071 116,0.2431107607,-0.9662792528|H,1.7411856202,1.4208328149,-2.55479438 15|H,-0.0146126999,1.4123841435,-2.6682279639|H,1.7412694156,-0.932847 7078,-2.5561630621|H,-0.0145262976,-0.9244017914,-2.6695717709|H,-1.29 35499823,1.5179183867,0.4131290483|H,-1.2934553593,-1.0335848265,0.411 6524796|H,0.710021971,-2.1464531924,-0.6123643909|H,0.7098414955,2.632 1189086,-0.6096111579|H,1.9319068803,1.4274017842,1.1802938792|H,1.931 9182173,-0.9436839936,1.1789576998|H,3.7027072033,0.2436923245,-2.0625 327294|H,4.8904654173,0.2430175939,-0.7168867805||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.58488|RMSD=8.135e-009|RMSF=5.782e-005|Dipole=-0 .5490612,-0.0000046,-0.0427093|Quadrupole=0.3167357,-1.3378077,1.02107 2,0.0010064,-1.6735398,-0.0012213|PG=C01 [X(C9H12O2)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 9 minutes 22.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 10:22:36 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=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: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Exo\wlt_exercise 2_exo product_B3LYP_6-31G(d)_opt.chk" --------------------------------------------- wlt_exercise 2_exo product_B3LYP_6-31G(d)_opt --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.48782227,0.9121930091,0.0066679471 C,0,-0.4877735313,-0.4273290887,0.0058920326 C,0,0.7341584542,-1.0528665517,-0.634278385 C,0,0.7340592788,1.5385603777,-0.63278203 C,0,1.9589539916,1.0197471465,0.1650451959 C,0,1.9589986032,-0.5348832539,0.1641713562 C,0,0.8316567343,-0.533611916,-2.0957766423 C,0,0.8315980718,1.0209982361,-2.0948808828 O,0,3.2168344018,1.3877197114,-0.4022382229 O,0,3.2169355825,-0.9021382357,-0.4034399859 C,0,3.8222071116,0.2431107607,-0.9662792528 H,0,1.7411856202,1.4208328149,-2.5547943815 H,0,-0.0146126999,1.4123841435,-2.6682279639 H,0,1.7412694156,-0.9328477078,-2.5561630621 H,0,-0.0145262976,-0.9244017914,-2.6695717709 H,0,-1.2935499823,1.5179183867,0.4131290483 H,0,-1.2934553593,-1.0335848265,0.4116524796 H,0,0.710021971,-2.1464531924,-0.6123643909 H,0,0.7098414955,2.6321189086,-0.6096111579 H,0,1.9319068803,1.4274017842,1.1802938792 H,0,1.9319182173,-0.9436839936,1.1789576998 H,0,3.7027072033,0.2436923245,-2.0625327294 H,0,4.8904654173,0.2430175939,-0.7168867805 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.5511 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0941 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5511 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.0941 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5546 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.4281 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0944 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.4281 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.0944 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.5546 calculate D2E/DX2 analytically ! ! R18 R(7,14) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(7,15) 1.0945 calculate D2E/DX2 analytically ! ! R20 R(8,12) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(8,13) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(11,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(11,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 123.8865 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 121.6976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4097 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 123.8866 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 121.6976 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 106.3531 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 108.065 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 112.7393 calculate D2E/DX2 analytically ! ! A10 A(6,3,7) 108.8427 calculate D2E/DX2 analytically ! ! A11 A(6,3,18) 109.9315 calculate D2E/DX2 analytically ! ! A12 A(7,3,18) 110.7444 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 106.3538 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 108.0651 calculate D2E/DX2 analytically ! ! A15 A(1,4,19) 112.7395 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 108.8417 calculate D2E/DX2 analytically ! ! A17 A(5,4,19) 109.9317 calculate D2E/DX2 analytically ! ! A18 A(8,4,19) 110.7442 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.5241 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 113.8943 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 109.4542 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 104.9168 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 111.9022 calculate D2E/DX2 analytically ! ! A24 A(9,5,20) 107.1155 calculate D2E/DX2 analytically ! ! A25 A(3,6,5) 109.524 calculate D2E/DX2 analytically ! ! A26 A(3,6,10) 113.8962 calculate D2E/DX2 analytically ! ! A27 A(3,6,21) 109.453 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 104.9166 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 111.9024 calculate D2E/DX2 analytically ! ! A30 A(10,6,21) 107.115 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 109.4864 calculate D2E/DX2 analytically ! ! A32 A(3,7,14) 109.01 calculate D2E/DX2 analytically ! ! A33 A(3,7,15) 108.9787 calculate D2E/DX2 analytically ! ! A34 A(8,7,14) 111.4024 calculate D2E/DX2 analytically ! ! A35 A(8,7,15) 110.9353 calculate D2E/DX2 analytically ! ! A36 A(14,7,15) 106.9574 calculate D2E/DX2 analytically ! ! A37 A(4,8,7) 109.4863 calculate D2E/DX2 analytically ! ! A38 A(4,8,12) 109.0095 calculate D2E/DX2 analytically ! ! A39 A(4,8,13) 108.9789 calculate D2E/DX2 analytically ! ! A40 A(7,8,12) 111.4024 calculate D2E/DX2 analytically ! ! A41 A(7,8,13) 110.9353 calculate D2E/DX2 analytically ! ! A42 A(12,8,13) 106.9578 calculate D2E/DX2 analytically ! ! A43 A(5,9,11) 109.1084 calculate D2E/DX2 analytically ! ! A44 A(6,10,11) 109.1084 calculate D2E/DX2 analytically ! ! A45 A(9,11,10) 108.3196 calculate D2E/DX2 analytically ! ! A46 A(9,11,22) 110.4955 calculate D2E/DX2 analytically ! ! A47 A(9,11,23) 109.0673 calculate D2E/DX2 analytically ! ! A48 A(10,11,22) 110.4966 calculate D2E/DX2 analytically ! ! A49 A(10,11,23) 109.0665 calculate D2E/DX2 analytically ! ! A50 A(22,11,23) 109.3619 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) -179.1128 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 179.1129 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,17) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -58.959 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) 57.7678 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,19) -179.5031 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,5) 121.9068 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,8) -121.3664 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,19) 1.3627 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,6) 58.9592 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) -57.7683 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) 179.5026 calculate D2E/DX2 analytically ! ! D14 D(17,2,3,6) -121.9062 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,7) 121.3663 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,18) -1.3628 calculate D2E/DX2 analytically ! ! D17 D(2,3,6,5) -55.8758 calculate D2E/DX2 analytically ! ! D18 D(2,3,6,10) -172.994 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,21) 67.1478 calculate D2E/DX2 analytically ! ! D20 D(7,3,6,5) 60.3304 calculate D2E/DX2 analytically ! ! D21 D(7,3,6,10) -56.7878 calculate D2E/DX2 analytically ! ! D22 D(7,3,6,21) -176.646 calculate D2E/DX2 analytically ! ! D23 D(18,3,6,5) -178.2133 calculate D2E/DX2 analytically ! ! D24 D(18,3,6,10) 64.6686 calculate D2E/DX2 analytically ! ! D25 D(18,3,6,21) -55.1896 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,8) 54.7942 calculate D2E/DX2 analytically ! ! D27 D(2,3,7,14) 176.8894 calculate D2E/DX2 analytically ! ! D28 D(2,3,7,15) -66.7063 calculate D2E/DX2 analytically ! ! D29 D(6,3,7,8) -60.308 calculate D2E/DX2 analytically ! ! D30 D(6,3,7,14) 61.7872 calculate D2E/DX2 analytically ! ! D31 D(6,3,7,15) 178.1915 calculate D2E/DX2 analytically ! ! D32 D(18,3,7,8) 178.733 calculate D2E/DX2 analytically ! ! D33 D(18,3,7,14) -59.1719 calculate D2E/DX2 analytically ! ! D34 D(18,3,7,15) 57.2325 calculate D2E/DX2 analytically ! ! D35 D(1,4,5,6) 55.8732 calculate D2E/DX2 analytically ! ! D36 D(1,4,5,9) 172.9906 calculate D2E/DX2 analytically ! ! D37 D(1,4,5,20) -67.151 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -60.333 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) 56.7844 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,20) 176.6427 calculate D2E/DX2 analytically ! ! D41 D(19,4,5,6) 178.2114 calculate D2E/DX2 analytically ! ! D42 D(19,4,5,9) -64.6712 calculate D2E/DX2 analytically ! ! D43 D(19,4,5,20) 55.1872 calculate D2E/DX2 analytically ! ! D44 D(1,4,8,7) -54.7941 calculate D2E/DX2 analytically ! ! D45 D(1,4,8,12) -176.8889 calculate D2E/DX2 analytically ! ! D46 D(1,4,8,13) 66.7064 calculate D2E/DX2 analytically ! ! D47 D(5,4,8,7) 60.3085 calculate D2E/DX2 analytically ! ! D48 D(5,4,8,12) -61.7863 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,13) -178.191 calculate D2E/DX2 analytically ! ! D50 D(19,4,8,7) -178.733 calculate D2E/DX2 analytically ! ! D51 D(19,4,8,12) 59.1722 calculate D2E/DX2 analytically ! ! D52 D(19,4,8,13) -57.2326 calculate D2E/DX2 analytically ! ! D53 D(4,5,6,3) 0.0018 calculate D2E/DX2 analytically ! ! D54 D(4,5,6,10) 122.6338 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,21) -121.5589 calculate D2E/DX2 analytically ! ! D56 D(9,5,6,3) -122.6281 calculate D2E/DX2 analytically ! ! D57 D(9,5,6,10) 0.0038 calculate D2E/DX2 analytically ! ! D58 D(9,5,6,21) 115.8112 calculate D2E/DX2 analytically ! ! D59 D(20,5,6,3) 121.5639 calculate D2E/DX2 analytically ! ! D60 D(20,5,6,10) -115.8041 calculate D2E/DX2 analytically ! ! D61 D(20,5,6,21) 0.0032 calculate D2E/DX2 analytically ! ! D62 D(4,5,9,11) -108.3186 calculate D2E/DX2 analytically ! ! D63 D(6,5,9,11) 11.4367 calculate D2E/DX2 analytically ! ! D64 D(20,5,9,11) 130.5117 calculate D2E/DX2 analytically ! ! D65 D(3,6,10,11) 108.313 calculate D2E/DX2 analytically ! ! D66 D(5,6,10,11) -11.4431 calculate D2E/DX2 analytically ! ! D67 D(21,6,10,11) -130.5179 calculate D2E/DX2 analytically ! ! D68 D(3,7,8,4) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,7,8,12) 120.6502 calculate D2E/DX2 analytically ! ! D70 D(3,7,8,13) -120.3138 calculate D2E/DX2 analytically ! ! D71 D(14,7,8,4) -120.651 calculate D2E/DX2 analytically ! ! D72 D(14,7,8,12) -0.0008 calculate D2E/DX2 analytically ! ! D73 D(14,7,8,13) 119.0352 calculate D2E/DX2 analytically ! ! D74 D(15,7,8,4) 120.3136 calculate D2E/DX2 analytically ! ! D75 D(15,7,8,12) -119.0362 calculate D2E/DX2 analytically ! ! D76 D(15,7,8,13) -0.0002 calculate D2E/DX2 analytically ! ! D77 D(5,9,11,10) -19.105 calculate D2E/DX2 analytically ! ! D78 D(5,9,11,22) 102.0621 calculate D2E/DX2 analytically ! ! D79 D(5,9,11,23) -137.694 calculate D2E/DX2 analytically ! ! D80 D(6,10,11,9) 19.1077 calculate D2E/DX2 analytically ! ! D81 D(6,10,11,22) -102.0587 calculate D2E/DX2 analytically ! ! D82 D(6,10,11,23) 137.6972 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 -0.487822 0.912193 0.006668 2 6 0 -0.487774 -0.427329 0.005892 3 6 0 0.734158 -1.052867 -0.634278 4 6 0 0.734059 1.538560 -0.632782 5 6 0 1.958954 1.019747 0.165045 6 6 0 1.958999 -0.534883 0.164171 7 6 0 0.831657 -0.533612 -2.095777 8 6 0 0.831598 1.020998 -2.094881 9 8 0 3.216834 1.387720 -0.402238 10 8 0 3.216936 -0.902138 -0.403440 11 6 0 3.822207 0.243111 -0.966279 12 1 0 1.741186 1.420833 -2.554794 13 1 0 -0.014613 1.412384 -2.668228 14 1 0 1.741269 -0.932848 -2.556163 15 1 0 -0.014526 -0.924402 -2.669572 16 1 0 -1.293550 1.517918 0.413129 17 1 0 -1.293455 -1.033585 0.411652 18 1 0 0.710022 -2.146453 -0.612364 19 1 0 0.709841 2.632119 -0.609611 20 1 0 1.931907 1.427402 1.180294 21 1 0 1.931918 -0.943684 1.178958 22 1 0 3.702707 0.243692 -2.062533 23 1 0 4.890465 0.243018 -0.716887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514673 0.000000 4 C 1.514671 2.401146 2.591427 0.000000 5 C 2.454255 2.847075 2.536685 1.551149 0.000000 6 C 2.847063 2.454244 1.551149 2.536687 1.554631 7 C 2.872569 2.483788 1.554062 2.538459 2.965643 8 C 2.483791 2.872567 2.538458 1.554065 2.525510 9 O 3.757368 4.145491 3.489124 2.498014 1.428103 10 O 4.145506 3.757375 2.498037 3.489166 2.366292 11 C 4.468853 4.468841 3.365386 3.365422 2.314038 12 H 3.433406 3.865369 3.289631 2.173084 2.757865 13 H 2.762098 3.280144 3.282540 2.172434 3.475135 14 H 3.865376 3.433411 2.173089 3.289639 3.356335 15 H 3.280145 2.762092 2.172430 3.282541 3.963508 16 H 1.086881 2.144552 3.437673 2.281569 3.299773 17 H 2.144553 1.086881 2.281570 3.437672 3.854238 18 H 3.342656 2.184569 1.094072 3.685149 3.491278 19 H 2.184569 3.342656 3.685148 1.094072 2.181769 20 H 2.738234 3.267124 3.298334 2.175877 1.094369 21 H 3.267061 2.738177 2.175862 3.298303 2.209935 22 H 4.721125 4.721099 3.540234 3.540302 2.933435 23 H 5.467843 5.467836 4.354426 4.354448 3.158302 6 7 8 9 10 6 C 0.000000 7 C 2.525523 0.000000 8 C 2.965656 1.554610 0.000000 9 O 2.366299 3.499809 2.947690 0.000000 10 O 1.428098 2.947774 3.499894 2.289858 0.000000 11 C 2.314031 3.289750 3.289771 1.412355 1.412352 12 H 3.356344 2.204040 1.094869 2.610006 3.493187 13 H 3.963518 2.197902 1.094524 3.946843 4.574842 14 H 2.757898 1.094870 2.204041 3.493096 2.610125 15 H 3.475144 1.094524 2.197903 4.574757 3.946922 16 H 3.854225 3.875550 3.324650 4.585340 5.183429 17 H 3.299759 3.324647 3.875548 5.183420 4.585333 18 H 2.181767 2.194667 3.499341 4.338046 2.806525 19 H 3.491280 3.499340 2.194666 2.806519 4.338087 20 H 2.209932 3.973508 3.478881 2.038877 3.096170 21 H 1.094369 3.478882 3.973500 3.096229 2.038867 22 H 2.933413 2.974599 2.974646 2.073993 2.074003 23 H 3.158305 4.356423 4.356435 2.051923 2.051910 11 12 13 14 15 11 C 0.000000 12 H 2.870725 0.000000 13 H 4.357180 1.759479 0.000000 14 H 2.870699 2.353681 2.931858 0.000000 15 H 4.357157 2.931863 2.336786 1.759475 0.000000 16 H 5.449667 4.245894 3.337900 4.902354 4.135683 17 H 5.449647 4.902348 4.135682 4.245896 3.337892 18 H 3.939666 4.190688 4.173367 2.512899 2.500096 19 H 3.939720 2.512891 2.500098 4.190691 4.173366 20 H 3.095732 3.739960 4.312805 4.423599 4.913354 21 H 3.095758 4.423598 4.913337 3.739999 4.312795 22 H 1.102748 2.339989 3.943498 2.339905 3.943446 23 H 1.096983 3.831855 5.406935 3.831844 5.406921 16 17 18 19 20 16 H 0.000000 17 H 2.551504 0.000000 18 H 4.300414 2.510181 0.000000 19 H 2.510183 4.300414 4.778573 0.000000 20 H 3.316671 4.129192 4.180797 2.479626 0.000000 21 H 4.129119 3.316606 2.479621 4.180767 2.371086 22 H 5.719715 5.719674 4.095357 4.095462 3.879797 23 H 6.414387 6.414374 4.816285 4.816319 3.708791 21 22 23 21 H 0.000000 22 H 3.879796 0.000000 23 H 3.708839 1.794863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.018650 -0.669704 -0.669578 2 6 0 -2.018633 0.669819 -0.669500 3 6 0 -0.797421 1.295718 -0.028309 4 6 0 -0.797459 -1.295709 -0.028457 5 6 0 0.428302 -0.777282 -0.825204 6 6 0 0.428309 0.777349 -0.825140 7 6 0 -0.701521 0.777227 1.433565 8 6 0 -0.701543 -0.777383 1.433479 9 8 0 1.685565 -1.144929 -0.256344 10 8 0 1.685612 1.144929 -0.256335 11 6 0 2.290290 -0.000013 0.307767 12 1 0 0.207547 -1.176957 1.894602 13 1 0 -1.548375 -1.168491 2.006097 14 1 0 0.207575 1.176724 1.894746 15 1 0 -1.548345 1.168295 2.006225 16 1 0 -2.823915 -1.275660 -1.076611 17 1 0 -2.823882 1.275844 -1.076463 18 1 0 -0.821559 2.389293 -0.050819 19 1 0 -0.821626 -2.389280 -0.051085 20 1 0 0.402382 -1.185466 -1.840270 21 1 0 0.402337 1.185620 -1.840168 22 1 0 2.169582 -0.000026 1.403888 23 1 0 3.358822 -0.000024 0.059551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115083 1.1809872 1.0821747 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8652410002 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 2\Exo\wlt_exercise 2_exo product_B3LYP_6-31G(d)_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879982 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 43 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-13 5.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 391 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74329 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05147 2.05680 2.07263 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21616 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44114 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15595 4.01866 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978392 0.654522 -0.051474 0.345819 -0.033692 -0.017402 2 C 0.654522 4.978402 0.345813 -0.051475 -0.017402 -0.033692 3 C -0.051474 0.345813 5.070554 0.009581 -0.048202 0.347115 4 C 0.345819 -0.051475 0.009581 5.070545 0.347115 -0.048201 5 C -0.033692 -0.017402 -0.048202 0.347115 4.895968 0.330848 6 C -0.017402 -0.033692 0.347115 -0.048201 0.330848 4.895959 7 C -0.033367 -0.025714 0.345633 -0.039856 -0.024581 -0.025785 8 C -0.025715 -0.033367 -0.039855 0.345633 -0.025786 -0.024581 9 O 0.002474 0.000846 -0.001099 -0.045177 0.227048 -0.032037 10 O 0.000846 0.002474 -0.045174 -0.001098 -0.032039 0.227051 11 C -0.000127 -0.000127 0.001075 0.001076 -0.057772 -0.057771 12 H 0.005132 0.000880 0.001503 -0.033509 -0.009895 0.002526 13 H -0.004798 0.002125 0.001613 -0.030500 0.004510 0.000201 14 H 0.000880 0.005133 -0.033509 0.001503 0.002526 -0.009894 15 H 0.002125 -0.004798 -0.030500 0.001613 0.000201 0.004510 16 H 0.366283 -0.047069 0.005506 -0.041981 0.002220 0.000008 17 H -0.047069 0.366283 -0.041981 0.005506 0.000008 0.002220 18 H 0.006776 -0.035311 0.370090 -0.000011 0.005517 -0.036974 19 H -0.035311 0.006776 -0.000011 0.370090 -0.036973 0.005516 20 H 0.002431 0.001584 0.003266 -0.063392 0.375348 -0.036497 21 H 0.001584 0.002431 -0.063395 0.003266 -0.036496 0.375349 22 H -0.000110 -0.000110 0.002675 0.002675 0.002013 0.002011 23 H 0.000015 0.000015 -0.000426 -0.000426 0.002830 0.002831 7 8 9 10 11 12 1 C -0.033367 -0.025715 0.002474 0.000846 -0.000127 0.005132 2 C -0.025714 -0.033367 0.000846 0.002474 -0.000127 0.000880 3 C 0.345633 -0.039855 -0.001099 -0.045174 0.001075 0.001503 4 C -0.039856 0.345633 -0.045177 -0.001098 0.001076 -0.033509 5 C -0.024581 -0.025786 0.227048 -0.032039 -0.057772 -0.009895 6 C -0.025785 -0.024581 -0.032037 0.227051 -0.057771 0.002526 7 C 5.086299 0.357692 0.000883 -0.001633 0.000602 -0.032808 8 C 0.357692 5.086301 -0.001634 0.000883 0.000601 0.362106 9 O 0.000883 -0.001634 8.257479 -0.048509 0.264206 0.009464 10 O -0.001633 0.000883 -0.048509 8.257467 0.264210 -0.000389 11 C 0.000602 0.000601 0.264206 0.264210 4.641962 -0.000480 12 H -0.032808 0.362106 0.009464 -0.000389 -0.000480 0.587260 13 H -0.030335 0.368588 0.000158 -0.000019 0.000015 -0.035695 14 H 0.362107 -0.032809 -0.000390 0.009461 -0.000480 -0.009996 15 H 0.368588 -0.030335 -0.000019 0.000158 0.000015 0.004162 16 H -0.000176 0.003483 -0.000051 0.000003 0.000001 -0.000181 17 H 0.003483 -0.000176 0.000003 -0.000051 0.000001 0.000019 18 H -0.040577 0.005162 -0.000074 0.000839 -0.000360 -0.000134 19 H 0.005162 -0.040577 0.000839 -0.000074 -0.000360 -0.001200 20 H 0.000110 0.006121 -0.042461 0.002697 0.005694 0.000255 21 H 0.006121 0.000110 0.002697 -0.042461 0.005694 -0.000040 22 H -0.001134 -0.001133 -0.053407 -0.053404 0.352788 0.000190 23 H 0.000148 0.000148 -0.033599 -0.033600 0.373223 0.000119 13 14 15 16 17 18 1 C -0.004798 0.000880 0.002125 0.366283 -0.047069 0.006776 2 C 0.002125 0.005133 -0.004798 -0.047069 0.366283 -0.035311 3 C 0.001613 -0.033509 -0.030500 0.005506 -0.041981 0.370090 4 C -0.030500 0.001503 0.001613 -0.041981 0.005506 -0.000011 5 C 0.004510 0.002526 0.000201 0.002220 0.000008 0.005517 6 C 0.000201 -0.009894 0.004510 0.000008 0.002220 -0.036974 7 C -0.030335 0.362107 0.368588 -0.000176 0.003483 -0.040577 8 C 0.368588 -0.032809 -0.030335 0.003483 -0.000176 0.005162 9 O 0.000158 -0.000390 -0.000019 -0.000051 0.000003 -0.000074 10 O -0.000019 0.009461 0.000158 0.000003 -0.000051 0.000839 11 C 0.000015 -0.000480 0.000015 0.000001 0.000001 -0.000360 12 H -0.035695 -0.009996 0.004162 -0.000181 0.000019 -0.000134 13 H 0.591211 0.004162 -0.010652 0.000493 -0.000003 -0.000145 14 H 0.004162 0.587266 -0.035696 0.000019 -0.000181 -0.001201 15 H -0.010652 -0.035696 0.591210 -0.000003 0.000493 -0.002393 16 H 0.000493 0.000019 -0.000003 0.592960 -0.006582 -0.000131 17 H -0.000003 -0.000181 0.000493 -0.006582 0.592959 -0.005881 18 H -0.000145 -0.001201 -0.002393 -0.000131 -0.005881 0.610101 19 H -0.002393 -0.000134 -0.000145 -0.005881 -0.000131 0.000000 20 H -0.000159 -0.000040 0.000008 0.000333 0.000010 -0.000168 21 H 0.000008 0.000255 -0.000159 0.000010 0.000333 -0.004994 22 H 0.000022 0.000190 0.000022 0.000000 0.000000 0.000073 23 H -0.000002 0.000119 -0.000002 0.000000 0.000000 -0.000002 19 20 21 22 23 1 C -0.035311 0.002431 0.001584 -0.000110 0.000015 2 C 0.006776 0.001584 0.002431 -0.000110 0.000015 3 C -0.000011 0.003266 -0.063395 0.002675 -0.000426 4 C 0.370090 -0.063392 0.003266 0.002675 -0.000426 5 C -0.036973 0.375348 -0.036496 0.002013 0.002830 6 C 0.005516 -0.036497 0.375349 0.002011 0.002831 7 C 0.005162 0.000110 0.006121 -0.001134 0.000148 8 C -0.040577 0.006121 0.000110 -0.001133 0.000148 9 O 0.000839 -0.042461 0.002697 -0.053407 -0.033599 10 O -0.000074 0.002697 -0.042461 -0.053404 -0.033600 11 C -0.000360 0.005694 0.005694 0.352788 0.373223 12 H -0.001200 0.000255 -0.000040 0.000190 0.000119 13 H -0.002393 -0.000159 0.000008 0.000022 -0.000002 14 H -0.000134 -0.000040 0.000255 0.000190 0.000119 15 H -0.000145 0.000008 -0.000159 0.000022 -0.000002 16 H -0.005881 0.000333 0.000010 0.000000 0.000000 17 H -0.000131 0.000010 0.000333 0.000000 0.000000 18 H 0.000000 -0.000168 -0.004994 0.000073 -0.000002 19 H 0.610101 -0.004994 -0.000168 0.000073 -0.000002 20 H -0.004994 0.615009 -0.006017 -0.000608 0.000248 21 H -0.000168 -0.006017 0.615007 -0.000608 0.000248 22 H 0.000073 -0.000608 -0.000608 0.701783 -0.073481 23 H -0.000002 0.000248 0.000248 -0.073481 0.617885 Mulliken charges: 1 1 C -0.118212 2 C -0.118216 3 C -0.148797 4 C -0.148796 5 C 0.126686 6 C 0.126689 7 C -0.280861 8 C -0.280859 9 O -0.507640 10 O -0.507636 11 C 0.206314 12 H 0.150713 13 H 0.141595 14 H 0.150710 15 H 0.141596 16 H 0.130735 17 H 0.130735 18 H 0.129801 19 H 0.129801 20 H 0.141225 21 H 0.141226 22 H 0.119481 23 H 0.143711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012522 2 C 0.012519 3 C -0.018996 4 C -0.018996 5 C 0.267911 6 C 0.267915 7 C 0.011445 8 C 0.011450 9 O -0.507640 10 O -0.507636 11 C 0.469506 APT charges: 1 1 C -0.029105 2 C -0.029108 3 C 0.045595 4 C 0.045599 5 C 0.439899 6 C 0.439908 7 C 0.072402 8 C 0.072400 9 O -0.690644 10 O -0.690645 11 C 0.841400 12 H -0.023013 13 H -0.039032 14 H -0.023019 15 H -0.039032 16 H 0.006839 17 H 0.006839 18 H -0.046242 19 H -0.046242 20 H -0.066552 21 H -0.066547 22 H -0.105720 23 H -0.075980 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022266 2 C -0.022269 3 C -0.000647 4 C -0.000643 5 C 0.373347 6 C 0.373361 7 C 0.010351 8 C 0.010356 9 O -0.690644 10 O -0.690645 11 C 0.659699 Electronic spatial extent (au): = 1323.8350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3957 Y= 0.0000 Z= 0.1070 Tot= 1.3998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4599 YY= -66.6803 ZZ= -63.5026 XY= -0.0001 XZ= 2.2499 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= -0.0001 XZ= 2.2499 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0226 YYY= 0.0005 ZZZ= -2.8513 XYY= -8.7965 XXY= -0.0004 XXZ= 1.5952 XZZ= 5.9706 YZZ= -0.0002 YYZ= -2.2180 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6953 YYYY= -446.1380 ZZZZ= -383.2130 XXXY= -0.0016 XXXZ= 18.3471 YYYX= -0.0005 YYYZ= 0.0000 ZZZX= -7.7475 ZZZY= 0.0006 XXYY= -234.1625 XXZZ= -209.6009 YYZZ= -135.8000 XXYZ= 0.0002 YYXZ= 4.0966 ZZXY= 0.0005 N-N= 6.768652410002D+02 E-N=-2.518922692079D+03 KE= 4.960157415924D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.987 Approx polarizability: 131.482 0.000 142.569 10.746 0.001 114.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1018 -1.7368 -0.0010 -0.0007 -0.0005 6.7369 Low frequencies --- 109.3007 159.6125 236.6393 Diagonal vibrational polarizability: 12.0949644 3.4686806 9.7940186 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 109.2988 159.6105 236.6386 Red. masses -- 5.2674 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0516 7.8246 4.4607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 2 6 0.02 0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.05 3 6 0.06 -0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 -0.06 -0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 5 6 0.02 -0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 6 6 -0.02 -0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 7 6 0.08 -0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 8 6 -0.08 -0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 9 8 -0.06 0.04 0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 10 8 0.06 0.04 -0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 11 6 0.00 0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 12 1 -0.13 -0.25 -0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 13 1 -0.14 -0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 14 1 0.13 -0.25 0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 15 1 0.14 -0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 16 1 -0.04 0.14 -0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 17 1 0.04 0.14 0.11 0.00 0.00 -0.06 -0.16 0.00 0.21 18 1 0.12 -0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 19 1 -0.12 -0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 20 1 0.20 -0.09 0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 21 1 -0.20 -0.09 -0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 22 1 0.00 0.42 0.00 0.66 0.00 -0.14 0.03 0.00 0.11 23 1 0.00 0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 4 5 6 A A A Frequencies -- 250.3988 349.9552 366.8610 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3644 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 -0.01 -0.03 0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 3 6 0.00 -0.01 -0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 4 6 0.00 -0.01 0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 5 6 0.01 -0.01 0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 6 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 7 6 0.17 0.01 -0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 8 6 -0.17 0.01 0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 9 8 0.04 0.02 -0.05 0.07 0.00 0.00 0.21 0.03 -0.08 10 8 -0.04 0.02 0.05 0.07 0.00 0.00 -0.21 0.03 0.08 11 6 0.00 0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 12 1 -0.36 -0.17 0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 13 1 -0.39 0.21 -0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 14 1 0.36 -0.17 -0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 15 1 0.39 0.21 0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 16 1 0.03 -0.03 -0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 17 1 -0.03 -0.03 0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 18 1 -0.01 -0.01 -0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 19 1 0.01 -0.01 0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 20 1 -0.02 -0.02 0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 21 1 0.02 -0.02 -0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 22 1 0.00 -0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2794 489.1155 584.4431 Red. masses -- 4.5427 4.1550 4.1200 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4111 1.9174 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 0.09 0.13 0.18 2 6 0.14 -0.02 -0.21 0.20 0.00 0.08 -0.09 0.13 -0.18 3 6 0.10 -0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 -0.02 4 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 0.19 0.09 0.02 5 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 0.09 0.03 0.00 6 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 -0.09 0.03 0.00 7 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 -0.03 -0.09 -0.03 8 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 0.03 -0.09 0.03 9 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 0.06 -0.10 0.05 10 8 0.08 0.09 0.04 -0.17 0.01 0.04 -0.06 -0.10 -0.05 11 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 -0.06 0.00 12 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 -0.10 -0.10 0.28 13 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 -0.14 -0.10 -0.23 14 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 0.10 -0.10 -0.28 15 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 0.14 -0.10 0.23 16 1 -0.26 0.01 0.41 0.13 0.04 0.16 0.13 -0.04 0.35 17 1 0.26 0.01 -0.41 0.13 -0.04 0.16 -0.13 -0.04 -0.35 18 1 0.02 -0.04 0.05 0.22 0.03 0.00 -0.09 0.10 0.12 19 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 -0.12 20 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 0.10 0.04 0.00 21 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 -0.10 0.04 0.00 22 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 -0.02 0.00 23 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1111 638.8542 717.0274 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3723 4.0470 37.2626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 2 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 3 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 4 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 5 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 6 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 7 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 8 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 9 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 10 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 11 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 12 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 13 1 -0.07 0.09 -0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 14 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 15 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 16 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.60 17 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.60 18 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 19 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 20 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 21 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 22 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 23 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9996 793.4601 797.3706 Red. masses -- 9.8954 5.1448 3.9113 Frc consts -- 3.2272 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 2 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 3 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 4 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 5 6 -0.12 0.17 0.00 0.02 0.20 0.15 -0.03 0.11 0.18 6 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 7 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 8 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 9 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 10 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 11 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 12 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 13 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 14 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 15 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 16 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 17 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 18 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 19 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 20 1 -0.03 0.05 0.05 -0.01 0.16 0.18 -0.17 0.25 0.13 21 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 22 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 23 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7671 835.2470 870.3129 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4247 4.5308 7.1575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 2 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 3 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.02 -0.10 4 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.02 -0.10 5 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.06 6 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.06 7 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 8 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 9 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 10 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 12 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.05 13 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 14 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.05 15 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 16 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 17 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 18 1 0.00 0.05 -0.07 0.03 0.11 -0.13 0.19 0.02 -0.38 19 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 0.19 -0.02 -0.38 20 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 21 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 23 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4194 962.5330 964.1258 Red. masses -- 2.2592 2.4479 1.3996 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9605 0.2372 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.08 0.14 0.04 0.07 0.09 0.00 -0.07 2 6 0.07 0.02 0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 3 6 -0.08 -0.04 0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 4 6 0.08 -0.04 -0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 5 6 0.01 0.00 0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 6 6 -0.01 0.00 -0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 7 6 -0.05 0.01 0.02 0.01 0.08 0.01 0.04 0.01 -0.02 8 6 0.05 0.01 -0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 9 8 0.01 0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 10 8 -0.01 0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 11 6 0.00 -0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 12 1 -0.03 0.06 0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 13 1 -0.04 0.00 -0.17 -0.09 0.07 -0.04 0.05 0.02 0.15 14 1 0.03 0.06 -0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 15 1 0.04 0.00 0.17 -0.09 -0.07 -0.04 -0.05 0.02 -0.15 16 1 -0.35 0.22 0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 17 1 0.35 0.22 -0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 18 1 -0.25 -0.05 0.02 -0.41 -0.12 -0.24 0.10 0.00 0.05 19 1 0.25 -0.05 -0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.05 20 1 0.07 -0.18 0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 21 1 -0.07 -0.18 -0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 22 1 0.00 -0.07 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 23 1 0.00 -0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 987.5909 999.4922 1025.1727 Red. masses -- 2.7319 4.8963 4.5444 Frc consts -- 1.5699 2.8819 2.8140 IR Inten -- 37.0456 16.5818 10.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 2 6 -0.06 0.02 -0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 3 6 0.05 -0.08 0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 4 6 -0.05 -0.08 -0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 5 6 0.09 0.05 0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 6 6 -0.09 0.05 -0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 7 6 0.07 0.04 0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 8 6 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 9 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 10 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 11 6 0.00 -0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 12 1 0.04 0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 13 1 0.08 0.07 0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 14 1 -0.04 0.06 0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 15 1 -0.08 0.07 -0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 16 1 0.29 -0.11 -0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 17 1 -0.29 -0.11 0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 18 1 0.20 -0.08 0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 19 1 -0.20 -0.08 -0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 20 1 0.27 0.01 0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 21 1 -0.27 0.01 -0.06 0.34 0.06 0.10 -0.30 -0.20 0.07 22 1 0.00 -0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8075 1052.1498 1066.6730 Red. masses -- 2.4747 2.1470 3.1892 Frc consts -- 1.5463 1.4003 2.1380 IR Inten -- 8.0643 1.0822 11.8200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 0.02 0.02 2 6 -0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 0.02 -0.02 3 6 0.08 -0.05 0.07 0.01 0.05 0.16 -0.10 0.00 0.02 4 6 0.08 0.05 0.07 -0.01 0.05 -0.16 0.10 0.00 -0.02 5 6 -0.05 -0.10 0.01 -0.07 -0.05 0.07 0.16 -0.05 0.07 6 6 -0.05 0.10 0.01 0.07 -0.05 -0.07 -0.16 -0.05 -0.07 7 6 -0.01 0.18 -0.06 -0.02 0.02 -0.07 0.12 0.00 -0.01 8 6 -0.01 -0.18 -0.06 0.02 0.02 0.07 -0.12 0.00 0.01 9 8 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 -0.05 -0.07 10 8 0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 -0.05 0.07 11 6 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.16 0.00 12 1 0.03 -0.15 -0.10 0.02 0.11 0.14 0.07 0.08 -0.30 13 1 0.01 -0.36 -0.14 -0.01 0.12 0.09 0.12 -0.06 0.33 14 1 0.03 0.15 -0.10 -0.02 0.11 -0.14 -0.07 0.08 0.30 15 1 0.01 0.36 -0.14 0.01 0.12 -0.09 -0.12 -0.06 -0.33 16 1 0.06 -0.20 0.06 0.10 -0.18 0.05 -0.09 0.17 -0.10 17 1 0.06 0.20 0.06 -0.10 -0.18 -0.05 0.09 0.17 0.10 18 1 0.04 -0.04 0.00 0.02 0.06 0.54 -0.35 -0.01 0.01 19 1 0.04 0.04 0.00 -0.02 0.06 -0.54 0.35 -0.01 -0.01 20 1 -0.12 -0.41 0.13 -0.09 -0.17 0.12 -0.02 -0.05 0.06 21 1 -0.12 0.41 0.13 0.09 -0.17 -0.12 0.02 -0.05 -0.06 22 1 0.04 0.00 0.01 0.00 0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5899 1117.5034 1138.1709 Red. masses -- 2.8446 2.7902 2.1709 Frc consts -- 2.0007 2.0530 1.6569 IR Inten -- 24.3506 12.6029 130.2722 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 0.02 0.01 0.01 2 6 0.01 0.01 -0.03 0.00 -0.03 0.01 0.02 -0.01 0.01 3 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 -0.02 -0.01 -0.01 4 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 -0.02 0.01 -0.01 5 6 0.11 0.13 -0.06 0.15 0.04 0.12 -0.08 0.04 -0.02 6 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 -0.08 -0.04 -0.02 7 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 0.01 8 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 0.01 9 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 0.09 0.03 0.09 10 8 -0.04 0.02 0.00 0.07 -0.04 0.05 0.09 -0.03 0.09 11 6 0.02 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.19 12 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 -0.01 -0.06 -0.06 13 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 -0.02 0.14 0.07 14 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 -0.01 0.06 -0.06 15 1 -0.02 -0.11 0.08 0.10 0.12 0.27 -0.02 -0.14 0.07 16 1 -0.18 0.17 0.05 0.03 -0.08 0.01 -0.13 0.27 -0.08 17 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 -0.13 -0.27 -0.08 18 1 0.26 0.04 0.24 0.40 0.00 -0.04 0.29 -0.01 -0.15 19 1 0.26 -0.04 0.24 -0.40 0.00 0.04 0.29 0.01 -0.15 20 1 0.00 0.18 -0.08 0.13 0.22 0.04 -0.02 -0.27 0.11 21 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 -0.02 0.27 0.11 22 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 -0.40 0.00 -0.21 23 1 0.03 0.00 0.07 0.00 -0.04 0.00 0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0879 1169.3512 1191.2077 Red. masses -- 1.2974 1.0812 2.0011 Frc consts -- 1.0199 0.8711 1.6730 IR Inten -- 26.5264 8.3632 111.0111 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 3 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 4 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 5 6 0.02 -0.04 0.03 0.02 0.01 0.00 0.05 -0.05 0.03 6 6 0.02 0.04 0.03 0.02 -0.01 0.00 0.05 0.05 0.03 7 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 9 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 10 8 -0.02 0.01 -0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 11 6 -0.02 0.00 0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 12 1 -0.01 -0.11 -0.08 -0.01 0.01 -0.02 0.00 0.04 0.04 13 1 0.00 0.05 0.04 0.01 0.34 0.25 0.01 0.04 0.04 14 1 -0.01 0.11 -0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.04 15 1 0.00 -0.05 0.04 0.01 -0.34 0.25 0.01 -0.04 0.04 16 1 -0.22 0.43 -0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 17 1 -0.22 -0.43 -0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 18 1 0.24 -0.02 -0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 19 1 0.24 0.02 -0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 20 1 -0.04 -0.23 0.11 -0.07 -0.23 0.10 -0.07 -0.18 0.08 21 1 -0.04 0.23 0.11 -0.07 0.23 0.10 -0.07 0.18 0.08 22 1 0.29 0.00 0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 23 1 -0.11 0.00 -0.26 -0.04 0.00 -0.09 0.36 0.00 0.62 34 35 36 A A A Frequencies -- 1208.3867 1219.2530 1268.6863 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3832 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.00 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 0.01 3 6 -0.01 -0.02 0.07 0.00 0.00 0.00 -0.04 0.01 0.01 4 6 -0.01 0.02 0.07 0.00 0.00 0.00 0.04 0.01 -0.01 5 6 0.02 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 6 6 0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 7 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 8 6 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 9 8 0.00 -0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 10 8 0.00 0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 11 6 -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 12 1 0.02 0.40 0.34 0.00 0.00 0.01 0.04 0.40 0.13 13 1 0.01 -0.02 -0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 14 1 0.02 -0.40 0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 15 1 0.01 0.02 -0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 16 1 -0.13 0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 17 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 0.01 18 1 -0.20 -0.03 -0.31 0.00 0.00 0.04 0.34 0.01 -0.06 19 1 -0.20 0.03 -0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 20 1 -0.06 -0.05 0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 21 1 -0.06 0.05 0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 22 1 0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 -0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1733 1303.4492 1326.1222 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0145 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 2 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 3 6 0.11 -0.02 0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 4 6 0.11 0.02 0.02 -0.02 0.00 0.11 -0.08 -0.01 -0.01 5 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 6 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 7 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 8 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 9 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 10 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 0.01 0.23 0.15 13 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 -0.21 -0.11 14 1 0.00 0.10 -0.15 0.02 0.27 -0.17 -0.01 0.23 -0.15 15 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 -0.21 0.11 16 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 17 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 18 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 -0.33 -0.02 -0.14 19 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 0.33 -0.02 0.14 20 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 0.33 -0.26 0.09 21 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 -0.33 -0.26 -0.09 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2111 1348.1800 1372.8880 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 0.02 -0.01 0.01 2 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 3 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 -0.09 -0.05 -0.01 4 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 -0.09 0.05 -0.01 5 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 -0.12 0.00 6 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 0.12 0.00 7 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 0.05 -0.02 8 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 -0.05 -0.02 9 8 0.02 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 10 8 -0.02 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 0.19 0.20 13 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 0.08 0.06 14 1 0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 -0.19 0.20 15 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 -0.08 0.06 16 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 0.03 -0.03 0.03 17 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 0.03 0.03 0.03 18 1 -0.34 0.00 0.04 -0.14 0.00 0.35 0.47 -0.04 0.00 19 1 0.34 0.00 -0.04 0.14 0.00 -0.35 0.47 0.04 0.00 20 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 -0.06 0.34 -0.19 21 1 0.13 0.43 0.17 -0.07 0.14 0.06 -0.06 -0.34 -0.19 22 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6294 1394.4739 1397.2945 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2747 0.2830 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.07 0.03 -0.04 -0.01 0.01 -0.01 2 6 0.00 0.01 0.00 0.07 0.03 0.04 -0.01 -0.01 -0.01 3 6 -0.02 0.03 0.02 -0.07 -0.01 -0.06 0.01 0.00 0.08 4 6 -0.02 -0.03 0.02 0.07 -0.01 0.06 0.01 0.00 0.08 5 6 0.06 -0.02 -0.01 -0.06 -0.02 0.02 -0.03 -0.05 0.00 6 6 0.06 0.02 -0.01 0.06 -0.02 -0.02 -0.03 0.05 0.00 7 6 0.01 -0.06 0.02 0.01 0.01 0.01 0.00 -0.06 0.01 8 6 0.01 0.06 0.02 -0.01 0.01 -0.01 0.00 0.06 0.01 9 8 0.01 0.02 0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 10 8 0.01 -0.02 0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.01 -0.13 -0.10 -0.01 -0.10 -0.10 0.01 -0.14 -0.19 13 1 -0.02 -0.20 -0.21 0.02 0.08 0.07 -0.03 -0.11 -0.15 14 1 -0.01 0.13 -0.10 0.01 -0.10 0.10 0.01 0.14 -0.19 15 1 -0.02 0.20 -0.21 -0.02 0.08 -0.07 -0.03 0.11 -0.15 16 1 0.00 -0.02 0.00 0.10 -0.26 0.05 -0.02 0.02 0.00 17 1 0.00 0.02 0.00 -0.10 -0.26 -0.05 -0.02 -0.02 0.00 18 1 0.03 0.03 -0.21 0.12 0.00 0.19 0.08 -0.01 -0.43 19 1 0.03 -0.03 -0.21 -0.12 0.00 -0.19 0.08 0.01 -0.43 20 1 -0.57 0.06 -0.04 0.51 0.13 -0.05 0.42 0.14 -0.09 21 1 -0.57 -0.06 -0.04 -0.51 0.13 0.05 0.42 -0.14 -0.09 22 1 0.00 0.00 0.00 0.00 0.17 0.00 0.01 0.00 0.00 23 1 -0.02 0.00 -0.03 0.00 0.20 0.00 0.02 0.00 0.04 46 47 48 A A A Frequencies -- 1410.5438 1458.0971 1523.1325 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5755 9.2595 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.08 -0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 5 6 -0.05 -0.04 0.03 -0.05 0.02 -0.01 0.00 0.00 0.00 6 6 0.05 -0.04 -0.03 0.05 0.02 0.01 0.00 0.00 0.00 7 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.04 0.04 8 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 9 8 0.00 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 10 8 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 12 1 0.01 0.16 0.11 0.00 0.01 0.00 -0.29 -0.27 0.32 13 1 0.01 0.16 0.11 0.00 0.01 0.01 0.32 -0.24 0.28 14 1 -0.01 0.16 -0.11 0.00 0.01 0.00 0.29 -0.27 -0.32 15 1 -0.01 0.16 -0.11 0.00 0.01 -0.01 -0.32 -0.24 -0.28 16 1 -0.20 0.42 -0.11 0.01 -0.02 0.00 -0.01 0.01 0.00 17 1 0.20 0.42 0.11 -0.01 -0.02 0.00 0.01 0.01 0.00 18 1 -0.05 0.05 -0.01 0.05 0.00 0.00 0.00 0.01 -0.01 19 1 0.05 0.05 0.01 -0.05 0.00 0.00 0.00 0.01 0.01 20 1 0.35 0.20 -0.07 0.18 -0.08 0.03 0.01 0.00 0.00 21 1 -0.35 0.20 0.07 -0.18 -0.08 -0.03 -0.01 0.00 0.00 22 1 0.00 0.01 0.00 0.00 -0.71 0.00 0.00 0.01 0.00 23 1 0.00 0.08 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9178 1590.5935 1688.6066 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6110 IR Inten -- 6.4808 4.9318 1.0688 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 -0.05 0.46 -0.02 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 7 6 0.00 0.04 0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 8 6 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 0.01 0.01 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 12 1 0.29 0.26 -0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 13 1 -0.32 0.24 -0.27 0.05 -0.03 0.04 -0.04 0.00 -0.05 14 1 0.29 -0.26 -0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 15 1 -0.32 -0.24 -0.27 0.05 0.03 0.04 -0.04 0.00 -0.05 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 18 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 0.07 0.13 19 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.25 -0.07 0.13 20 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 21 1 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 22 1 0.11 0.00 0.02 0.70 0.00 0.07 0.00 0.00 0.00 23 1 0.02 0.00 0.11 0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.3940 3066.3912 3068.2487 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0787 IR Inten -- 101.8220 16.5042 90.0625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 -0.04 12 1 0.01 0.00 0.01 -0.40 0.16 -0.19 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.40 0.17 -0.26 -0.02 -0.01 0.01 14 1 0.01 0.00 0.01 0.40 0.16 0.19 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.40 0.17 0.26 -0.02 0.01 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 19 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 20 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 -0.04 -0.10 21 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 0.04 -0.10 22 1 0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 0.17 23 1 -0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 0.24 55 56 57 A A A Frequencies -- 3073.4903 3076.0727 3087.0910 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1027 IR Inten -- 1.7475 33.7036 75.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 5 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 0.02 0.05 6 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 -0.02 0.05 7 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 0.01 0.01 8 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 -0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.06 -0.02 0.03 0.40 -0.16 0.19 -0.07 0.03 -0.04 13 1 -0.06 -0.03 0.04 -0.38 -0.16 0.24 0.09 0.04 -0.06 14 1 -0.06 -0.02 -0.03 0.40 0.16 0.19 -0.07 -0.03 -0.04 15 1 0.06 -0.03 -0.04 -0.38 0.16 0.24 0.09 -0.04 -0.06 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 0.01 19 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 0.01 20 1 0.01 0.26 0.64 0.00 -0.02 -0.04 -0.01 -0.24 -0.57 21 1 -0.01 0.26 -0.64 0.00 0.02 -0.04 -0.01 0.24 -0.57 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.05 0.00 -0.01 0.14 0.00 -0.03 58 59 60 A A A Frequencies -- 3095.8732 3099.6159 3100.3858 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1600 IR Inten -- 81.2335 0.1995 5.4768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 7 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 -0.01 8 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.08 -0.03 0.04 0.43 -0.18 0.22 0.11 -0.04 0.05 13 1 -0.05 -0.02 0.03 0.37 0.17 -0.25 -0.09 -0.04 0.06 14 1 -0.08 -0.03 -0.04 -0.43 -0.18 -0.22 0.11 0.04 0.05 15 1 0.05 -0.02 -0.03 -0.37 0.17 0.26 -0.09 0.04 0.06 16 1 0.04 0.03 0.02 0.00 0.00 0.00 0.03 0.03 0.02 17 1 -0.04 0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 0.02 18 1 0.02 -0.68 0.01 0.00 0.03 0.00 -0.02 0.61 -0.01 19 1 -0.02 -0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 -0.01 20 1 0.00 -0.05 -0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 21 1 0.00 -0.05 0.13 0.00 0.00 0.00 0.00 0.12 -0.29 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 61 62 63 A A A Frequencies -- 3119.0296 3183.2208 3205.5114 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4643 8.3748 31.6062 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 17 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 18 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 19 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 20 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 21 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 22 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 897.207941528.163171667.69850 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08217 Zero-point vibrational energy 525834.1 (Joules/Mol) 125.67736 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.64 340.47 360.27 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.16 1201.73 1252.18 1370.32 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.70 1571.99 1607.84 1637.57 1661.91 1682.43 1713.88 1738.60 1754.23 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.33 2010.39 2029.46 2097.87 2191.45 2217.03 2288.51 2429.53 4290.99 4411.85 4414.52 4422.06 4425.78 4441.63 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848548D-77 -77.071323 -177.463280 Total V=0 0.112385D+16 15.050708 34.655536 Vib (Bot) 0.212648D-90 -90.672339 -208.780777 Vib (Bot) 1 0.187415D+01 0.272804 0.628154 Vib (Bot) 2 0.126677D+01 0.102698 0.236471 Vib (Bot) 3 0.829871D+00 -0.080990 -0.186486 Vib (Bot) 4 0.779296D+00 -0.108297 -0.249364 Vib (Bot) 5 0.527224D+00 -0.278004 -0.640129 Vib (Bot) 6 0.497322D+00 -0.303362 -0.698518 Vib (Bot) 7 0.449534D+00 -0.347237 -0.799544 Vib (Bot) 8 0.339253D+00 -0.469476 -1.081009 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348731 Vib (V=0) 0.281639D+02 1.449692 3.338040 Vib (V=0) 1 0.243970D+01 0.387336 0.891875 Vib (V=0) 2 0.186188D+01 0.269951 0.621585 Vib (V=0) 3 0.146886D+01 0.166980 0.384485 Vib (V=0) 4 0.142591D+01 0.154091 0.354808 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186659 Vib (V=0) 7 0.117237D+01 0.069065 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733437 13.201726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069190 0.000045735 -0.000038063 2 6 0.000069760 -0.000046088 -0.000038468 3 6 -0.000071960 0.000032342 0.000027203 4 6 -0.000071288 -0.000033248 0.000026258 5 6 0.000052901 0.000088385 0.000018661 6 6 0.000052073 -0.000087018 0.000020601 7 6 -0.000002316 0.000059604 -0.000022716 8 6 -0.000002845 -0.000059536 -0.000021549 9 8 -0.000071740 0.000088225 0.000085582 10 8 -0.000072261 -0.000090540 0.000082234 11 6 0.000227227 0.000001154 -0.000207511 12 1 -0.000043255 0.000008660 0.000009566 13 1 0.000010258 0.000010931 -0.000020238 14 1 -0.000043289 -0.000008646 0.000010239 15 1 0.000010239 -0.000010624 -0.000020223 16 1 0.000000682 0.000008789 0.000004533 17 1 0.000000620 -0.000008774 0.000004574 18 1 0.000000228 0.000013344 -0.000003934 19 1 0.000000181 -0.000013189 -0.000003683 20 1 0.000019209 -0.000013382 -0.000027770 21 1 0.000019820 0.000014099 -0.000027443 22 1 -0.000059707 -0.000000711 0.000115917 23 1 -0.000093724 0.000000488 0.000026231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227227 RMS 0.000057810 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109551 RMS 0.000024754 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053090 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R7 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R8 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R9 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R12 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R13 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R14 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R15 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R16 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R17 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R18 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R19 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R20 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R21 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R22 2.66897 0.00009 0.00000 0.00040 0.00040 2.66936 R23 2.66896 0.00009 0.00000 0.00041 0.00041 2.66936 R24 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R25 2.07300 -0.00009 0.00000 -0.00037 -0.00037 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A8 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A9 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A10 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A11 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A12 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A13 1.85622 0.00000 0.00000 -0.00012 -0.00012 1.85611 A14 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A15 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A16 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A17 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A18 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A19 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A20 1.98783 0.00001 0.00000 0.00042 0.00042 1.98825 A21 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A22 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A23 1.95306 0.00000 0.00000 -0.00004 -0.00004 1.95302 A24 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A25 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A26 1.98786 0.00001 0.00000 0.00039 0.00039 1.98825 A27 1.91032 0.00001 0.00000 -0.00002 -0.00002 1.91030 A28 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A29 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A30 1.86951 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A31 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A32 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A33 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A34 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A35 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A36 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A37 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A38 1.90257 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A39 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86677 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A43 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A44 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A45 1.89053 0.00000 0.00000 -0.00026 -0.00026 1.89027 A46 1.92851 -0.00002 0.00000 -0.00013 -0.00013 1.92838 A47 1.90358 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A48 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A49 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A50 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D3 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D6 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D7 -3.13292 0.00000 0.00000 -0.00012 -0.00012 -3.13305 D8 2.12768 -0.00002 0.00000 -0.00043 -0.00043 2.12724 D9 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11839 D10 0.02378 0.00000 0.00000 -0.00031 -0.00031 0.02348 D11 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D12 -1.00825 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D13 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D14 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D15 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D16 -0.02379 0.00000 0.00000 0.00031 0.00031 -0.02348 D17 -0.97522 0.00000 0.00000 -0.00013 -0.00013 -0.97534 D18 -3.01931 -0.00002 0.00000 -0.00027 -0.00027 -3.01958 D19 1.17195 -0.00001 0.00000 -0.00028 -0.00028 1.17167 D20 1.05296 -0.00001 0.00000 -0.00007 -0.00007 1.05290 D21 -0.99113 -0.00002 0.00000 -0.00021 -0.00021 -0.99134 D22 -3.08305 -0.00001 0.00000 -0.00022 -0.00022 -3.08327 D23 -3.11041 0.00000 0.00000 -0.00007 -0.00007 -3.11048 D24 1.12868 -0.00001 0.00000 -0.00022 -0.00022 1.12847 D25 -0.96324 0.00000 0.00000 -0.00022 -0.00022 -0.96346 D26 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D27 3.08730 0.00001 0.00000 0.00024 0.00024 3.08754 D28 -1.16424 0.00000 0.00000 -0.00013 -0.00013 -1.16438 D29 -1.05257 -0.00001 0.00000 0.00001 0.00001 -1.05257 D30 1.07839 0.00001 0.00000 0.00023 0.00023 1.07862 D31 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D32 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D33 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D34 0.99890 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D35 0.97517 0.00000 0.00000 0.00017 0.00017 0.97534 D36 3.01926 0.00002 0.00000 0.00033 0.00033 3.01958 D37 -1.17201 0.00001 0.00000 0.00033 0.00033 -1.17167 D38 -1.05301 0.00001 0.00000 0.00011 0.00011 -1.05290 D39 0.99107 0.00002 0.00000 0.00027 0.00027 0.99134 D40 3.08300 0.00001 0.00000 0.00027 0.00027 3.08327 D41 3.11038 0.00000 0.00000 0.00010 0.00010 3.11048 D42 -1.12873 0.00001 0.00000 0.00026 0.00026 -1.12847 D43 0.96320 0.00000 0.00000 0.00026 0.00026 0.96346 D44 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D45 -3.08729 -0.00001 0.00000 -0.00025 -0.00025 -3.08754 D46 1.16425 0.00000 0.00000 0.00013 0.00013 1.16438 D47 1.05258 0.00001 0.00000 -0.00001 -0.00001 1.05257 D48 -1.07837 -0.00001 0.00000 -0.00024 -0.00024 -1.07862 D49 -3.11002 0.00001 0.00000 0.00014 0.00014 -3.10988 D50 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D51 1.03275 0.00000 0.00000 -0.00019 -0.00019 1.03256 D52 -0.99890 0.00001 0.00000 0.00020 0.00020 -0.99870 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 2.14036 0.00001 0.00000 0.00036 0.00036 2.14072 D55 -2.12160 0.00000 0.00000 0.00011 0.00011 -2.12149 D56 -2.14026 -0.00001 0.00000 -0.00046 -0.00046 -2.14072 D57 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D58 2.02129 -0.00001 0.00000 -0.00031 -0.00031 2.02097 D59 2.12169 0.00000 0.00000 -0.00020 -0.00020 2.12149 D60 -2.02116 0.00001 0.00000 0.00019 0.00019 -2.02097 D61 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D62 -1.89052 0.00001 0.00000 0.00134 0.00134 -1.88918 D63 0.19961 0.00000 0.00000 0.00140 0.00140 0.20101 D64 2.27786 0.00000 0.00000 0.00126 0.00126 2.27911 D65 1.89042 -0.00001 0.00000 -0.00124 -0.00124 1.88918 D66 -0.19972 0.00000 0.00000 -0.00129 -0.00129 -0.20101 D67 -2.27797 0.00000 0.00000 -0.00115 -0.00115 -2.27912 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10574 0.00000 0.00000 0.00005 0.00005 2.10580 D70 -2.09987 -0.00001 0.00000 -0.00011 -0.00011 -2.09998 D71 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.07756 -0.00001 0.00000 -0.00015 -0.00015 2.07740 D74 2.09987 0.00001 0.00000 0.00012 0.00012 2.09998 D75 -2.07757 0.00001 0.00000 0.00017 0.00017 -2.07740 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -0.33345 0.00000 0.00000 -0.00226 -0.00226 -0.33571 D78 1.78132 -0.00004 0.00000 -0.00270 -0.00270 1.77862 D79 -2.40321 0.00002 0.00000 -0.00183 -0.00183 -2.40504 D80 0.33349 -0.00001 0.00000 0.00221 0.00221 0.33571 D81 -1.78126 0.00004 0.00000 0.00264 0.00264 -1.77862 D82 2.40327 -0.00002 0.00000 0.00177 0.00177 2.40504 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004617 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-3.285138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d)|C9H12O2|WLT113|22- Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||wlt_exercise 2_exo product_B3LYP_6-31G(d)_opt||0,1|C,-0.48 782227,0.9121930091,0.0066679471|C,-0.4877735313,-0.4273290887,0.00589 20326|C,0.7341584542,-1.0528665517,-0.634278385|C,0.7340592788,1.53856 03777,-0.63278203|C,1.9589539916,1.0197471465,0.1650451959|C,1.9589986 032,-0.5348832539,0.1641713562|C,0.8316567343,-0.533611916,-2.09577664 23|C,0.8315980718,1.0209982361,-2.0948808828|O,3.2168344018,1.38771971 14,-0.4022382229|O,3.2169355825,-0.9021382357,-0.4034399859|C,3.822207 1116,0.2431107607,-0.9662792528|H,1.7411856202,1.4208328149,-2.5547943 815|H,-0.0146126999,1.4123841435,-2.6682279639|H,1.7412694156,-0.93284 77078,-2.5561630621|H,-0.0145262976,-0.9244017914,-2.6695717709|H,-1.2 935499823,1.5179183867,0.4131290483|H,-1.2934553593,-1.0335848265,0.41 16524796|H,0.710021971,-2.1464531924,-0.6123643909|H,0.7098414955,2.63 21189086,-0.6096111579|H,1.9319068803,1.4274017842,1.1802938792|H,1.93 19182173,-0.9436839936,1.1789576998|H,3.7027072033,0.2436923245,-2.062 5327294|H,4.8904654173,0.2430175939,-0.7168867805||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.58488|RMSD=3.223e-009|RMSF=5.781e-005|ZeroPoin t=0.2002796|Thermal=0.2083244|Dipole=-0.5490608,-0.0000047,-0.0427085| DipoleDeriv=0.0522657,-0.0088679,-0.1354192,0.0259618,0.0020923,-0.022 331,-0.1695063,-0.0282631,-0.1416733,0.0522615,0.0090287,-0.1354071,-0 .0257651,0.0020307,0.0224882,-0.1695405,0.0284139,-0.1416175,-0.093478 2,-0.0103695,0.0304528,-0.0370188,0.2105149,0.0035292,0.0297383,-0.007 0627,0.019747,-0.0934707,0.0103129,0.0304676,0.0369654,0.2105194,-0.00 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 22 10:44:03 2017.