Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8504. 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 02-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 2\exo rerun\exoproduct631_cyy113.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42415 -0.26316 0. C -0.19556 -0.89363 0.62998 C -0.19608 1.71108 0.6274 C -1.42441 1.07888 -0.0013 H -2.2043 -0.90115 -0.38306 H -2.20484 1.71578 -0.38562 C 1.01468 -0.37073 -0.19187 H 1.05236 -0.82343 -1.20118 C 1.01456 1.18691 -0.19309 H 1.05321 1.63797 -1.203 H -0.22195 2.81786 0.61526 H -0.22104 -2.00049 0.62001 C -0.09645 1.18226 2.08172 H 0.82228 1.5776 2.55101 H -0.94304 1.56999 2.67404 C -0.0963 -0.36192 2.08323 H 0.82229 -0.75612 2.5537 H -0.943 -0.74866 2.67611 O 2.27203 1.56649 0.40647 O 2.2728 -0.74897 0.40672 C 2.89125 0.40906 0.99512 H 2.71466 0.40916 2.07977 H 3.94646 0.40922 0.68663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5178 estimate D2E/DX2 ! ! R2 R(1,4) 1.342 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5536 estimate D2E/DX2 ! ! R5 R(2,12) 1.1072 estimate D2E/DX2 ! ! R6 R(2,16) 1.5506 estimate D2E/DX2 ! ! R7 R(3,4) 1.5178 estimate D2E/DX2 ! ! R8 R(3,9) 1.5536 estimate D2E/DX2 ! ! R9 R(3,11) 1.1072 estimate D2E/DX2 ! ! R10 R(3,13) 1.5507 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.1068 estimate D2E/DX2 ! ! R13 R(7,9) 1.5576 estimate D2E/DX2 ! ! R14 R(7,20) 1.4437 estimate D2E/DX2 ! ! R15 R(9,10) 1.1067 estimate D2E/DX2 ! ! R16 R(9,19) 1.4439 estimate D2E/DX2 ! ! R17 R(13,14) 1.1048 estimate D2E/DX2 ! ! R18 R(13,15) 1.1036 estimate D2E/DX2 ! ! R19 R(13,16) 1.5442 estimate D2E/DX2 ! ! R20 R(16,17) 1.1048 estimate D2E/DX2 ! ! R21 R(16,18) 1.1036 estimate D2E/DX2 ! ! R22 R(19,21) 1.4386 estimate D2E/DX2 ! ! R23 R(20,21) 1.4387 estimate D2E/DX2 ! ! R24 R(21,22) 1.0989 estimate D2E/DX2 ! ! R25 R(21,23) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5787 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1683 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.2465 estimate D2E/DX2 ! ! A4 A(1,2,7) 105.7347 estimate D2E/DX2 ! ! A5 A(1,2,12) 113.1344 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.3594 estimate D2E/DX2 ! ! A7 A(7,2,12) 110.4658 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.2989 estimate D2E/DX2 ! ! A9 A(12,2,16) 110.653 estimate D2E/DX2 ! ! A10 A(4,3,9) 105.7444 estimate D2E/DX2 ! ! A11 A(4,3,11) 113.1366 estimate D2E/DX2 ! ! A12 A(4,3,13) 107.3633 estimate D2E/DX2 ! ! A13 A(9,3,11) 110.4688 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.2803 estimate D2E/DX2 ! ! A15 A(11,3,13) 110.6523 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.5797 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.2439 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1698 estimate D2E/DX2 ! ! A19 A(2,7,8) 111.7927 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.6907 estimate D2E/DX2 ! ! A21 A(2,7,20) 111.799 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.0981 estimate D2E/DX2 ! ! A23 A(8,7,20) 103.9611 estimate D2E/DX2 ! ! A24 A(9,7,20) 105.2122 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.6964 estimate D2E/DX2 ! ! A26 A(3,9,10) 111.8169 estimate D2E/DX2 ! ! A27 A(3,9,19) 111.7562 estimate D2E/DX2 ! ! A28 A(7,9,10) 114.096 estimate D2E/DX2 ! ! A29 A(7,9,19) 105.2179 estimate D2E/DX2 ! ! A30 A(10,9,19) 103.9666 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.2548 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.5283 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.9953 estimate D2E/DX2 ! ! A34 A(14,13,15) 106.5121 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.9369 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.542 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.9975 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.2674 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.5237 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.9354 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.5406 estimate D2E/DX2 ! ! A42 A(17,16,18) 106.5046 estimate D2E/DX2 ! ! A43 A(9,19,21) 109.467 estimate D2E/DX2 ! ! A44 A(7,20,21) 109.4695 estimate D2E/DX2 ! ! A45 A(19,21,20) 107.1714 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.55 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.349 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.5529 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3352 estimate D2E/DX2 ! ! A50 A(22,21,23) 115.5433 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.0821 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.8938 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 57.5219 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 121.7885 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 0.7644 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -121.6074 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0017 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.0578 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.059 estimate D2E/DX2 ! ! D10 D(5,1,4,6) -0.0004 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -71.6271 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 55.9712 estimate D2E/DX2 ! ! D13 D(1,2,7,20) 172.2848 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 51.1132 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 178.7114 estimate D2E/DX2 ! ! D16 D(12,2,7,20) -64.975 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 173.0896 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.3121 estimate D2E/DX2 ! ! D19 D(16,2,7,20) 57.0015 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -54.7299 estimate D2E/DX2 ! ! D21 D(1,2,16,17) -176.7362 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 66.952 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.5067 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -62.4996 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -178.8114 estimate D2E/DX2 ! ! D26 D(12,2,16,13) -178.6295 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 59.3642 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -56.9476 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.0683 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -121.8004 estimate D2E/DX2 ! ! D31 D(11,3,4,1) -179.8961 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -0.7649 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -57.5209 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 121.6103 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -55.9342 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 71.684 estimate D2E/DX2 ! ! D37 D(4,3,9,19) -172.2329 estimate D2E/DX2 ! ! D38 D(11,3,9,7) -178.685 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -51.0667 estimate D2E/DX2 ! ! D40 D(11,3,9,19) 65.0163 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.3498 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -173.032 estimate D2E/DX2 ! ! D43 D(13,3,9,19) -56.9489 estimate D2E/DX2 ! ! D44 D(4,3,13,14) 176.7144 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -66.9694 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 54.7157 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 62.4736 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 178.7898 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5251 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -59.3811 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 56.9352 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 178.6203 estimate D2E/DX2 ! ! D53 D(2,7,9,3) -0.0241 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -126.3601 estimate D2E/DX2 ! ! D55 D(2,7,9,19) 120.3325 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 126.2764 estimate D2E/DX2 ! ! D57 D(8,7,9,10) -0.0596 estimate D2E/DX2 ! ! D58 D(8,7,9,19) -113.367 estimate D2E/DX2 ! ! D59 D(20,7,9,3) -120.4251 estimate D2E/DX2 ! ! D60 D(20,7,9,10) 113.2389 estimate D2E/DX2 ! ! D61 D(20,7,9,19) -0.0685 estimate D2E/DX2 ! ! D62 D(2,7,20,21) -107.6676 estimate D2E/DX2 ! ! D63 D(8,7,20,21) 131.5724 estimate D2E/DX2 ! ! D64 D(9,7,20,21) 11.3334 estimate D2E/DX2 ! ! D65 D(3,9,19,21) 107.7685 estimate D2E/DX2 ! ! D66 D(7,9,19,21) -11.2201 estimate D2E/DX2 ! ! D67 D(10,9,19,21) -131.4618 estimate D2E/DX2 ! ! D68 D(3,13,16,2) 0.0099 estimate D2E/DX2 ! ! D69 D(3,13,16,17) 121.0204 estimate D2E/DX2 ! ! D70 D(3,13,16,18) -121.064 estimate D2E/DX2 ! ! D71 D(14,13,16,2) -120.9843 estimate D2E/DX2 ! ! D72 D(14,13,16,17) 0.0262 estimate D2E/DX2 ! ! D73 D(14,13,16,18) 117.9418 estimate D2E/DX2 ! ! D74 D(15,13,16,2) 121.089 estimate D2E/DX2 ! ! D75 D(15,13,16,17) -117.9006 estimate D2E/DX2 ! ! D76 D(15,13,16,18) 0.0151 estimate D2E/DX2 ! ! D77 D(9,19,21,20) 18.5098 estimate D2E/DX2 ! ! D78 D(9,19,21,22) -100.2703 estimate D2E/DX2 ! ! D79 D(9,19,21,23) 133.5503 estimate D2E/DX2 ! ! D80 D(7,20,21,19) -18.5585 estimate D2E/DX2 ! ! D81 D(7,20,21,22) 100.2196 estimate D2E/DX2 ! ! D82 D(7,20,21,23) -133.6083 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 -1.424149 -0.263158 0.000000 2 6 0 -0.195561 -0.893635 0.629978 3 6 0 -0.196081 1.711075 0.627401 4 6 0 -1.424412 1.078878 -0.001302 5 1 0 -2.204304 -0.901152 -0.383061 6 1 0 -2.204839 1.715782 -0.385618 7 6 0 1.014678 -0.370726 -0.191868 8 1 0 1.052357 -0.823435 -1.201176 9 6 0 1.014556 1.186913 -0.193092 10 1 0 1.053212 1.637966 -1.203004 11 1 0 -0.221955 2.817862 0.615257 12 1 0 -0.221041 -2.000489 0.620007 13 6 0 -0.096453 1.182259 2.081719 14 1 0 0.822275 1.577600 2.551005 15 1 0 -0.943043 1.569992 2.674042 16 6 0 -0.096296 -0.361920 2.083225 17 1 0 0.822286 -0.756122 2.553695 18 1 0 -0.943001 -0.748658 2.676107 19 8 0 2.272033 1.566488 0.406468 20 8 0 2.272798 -0.748975 0.406721 21 6 0 2.891246 0.409058 0.995122 22 1 0 2.714663 0.409160 2.079772 23 1 0 3.946455 0.409223 0.686626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517828 0.000000 3 C 2.408190 2.604711 0.000000 4 C 1.342037 2.408194 1.517807 0.000000 5 H 1.078153 2.249745 3.446407 2.162057 0.000000 6 H 2.162032 3.446403 2.249742 1.078152 2.616935 7 C 2.448726 1.553558 2.543823 2.843735 3.267989 8 H 2.808882 2.217059 3.365417 3.345576 3.358749 9 C 2.843813 2.543719 1.553575 2.448881 3.841505 10 H 3.346462 3.365748 2.217309 2.809855 4.210800 11 H 3.364000 3.711620 1.107156 2.202297 4.330983 12 H 2.202316 1.107192 3.711655 3.364020 2.479520 13 C 2.861042 2.535096 1.550681 2.472476 3.854709 14 H 3.865545 3.291404 2.180623 3.436655 4.890106 15 H 3.277560 3.287307 2.183254 2.762313 4.128342 16 C 2.472402 1.550645 2.535091 2.860952 3.288926 17 H 3.436691 2.180736 3.291617 3.865603 4.219694 18 H 2.762021 2.183192 3.287153 3.277219 3.312499 19 O 4.144223 3.491587 2.482197 3.750699 5.172059 20 O 3.750848 2.482653 3.492264 4.144501 4.548775 21 C 4.479372 3.370270 3.370765 4.479556 5.438811 22 H 4.680516 3.502653 3.503826 4.680954 5.654971 23 H 5.455909 4.342458 4.342687 5.455996 6.379118 6 7 8 9 10 6 H 0.000000 7 C 3.841399 0.000000 8 H 4.209761 1.106828 0.000000 9 C 3.268222 1.557639 2.249258 0.000000 10 H 3.359921 2.249161 2.461402 1.106736 0.000000 11 H 2.479548 3.513944 4.264076 2.200541 2.514812 12 H 4.330982 2.200516 2.514698 3.513881 4.264440 13 C 3.289026 2.969103 4.014969 2.531626 3.509815 14 H 4.219747 3.369918 4.460579 2.778431 3.761590 15 H 3.312839 3.976493 4.972668 3.492764 4.361323 16 C 3.854606 2.531875 3.509942 2.968922 4.014999 17 H 4.890128 2.779148 3.762515 3.370043 4.460692 18 H 4.127936 3.492939 4.361235 3.976276 4.972760 19 O 4.548854 2.385738 3.127916 1.443883 2.020157 20 O 5.172239 1.443692 2.019988 2.385500 3.126674 21 C 5.439122 2.353405 3.118377 2.353482 3.117746 22 H 5.655697 2.942536 3.879068 2.942987 3.879047 23 H 6.379281 3.158384 3.668657 3.158281 3.667610 11 12 13 14 15 11 H 0.000000 12 H 4.818353 0.000000 13 C 2.200332 3.504570 0.000000 14 H 2.525032 4.197616 1.104801 0.000000 15 H 2.513114 4.181947 1.103584 1.769617 0.000000 16 C 3.504530 2.200336 1.544180 2.196435 2.190509 17 H 4.197778 2.525100 2.196398 2.333724 2.922615 18 H 4.181755 2.513136 2.190521 2.922897 2.318651 19 O 2.798125 4.357102 2.926401 2.588621 3.934287 20 O 4.357707 2.798394 3.485489 3.480650 4.567273 21 C 3.954574 3.953854 3.271831 2.840229 4.343767 22 H 4.070673 4.068867 2.915486 2.273421 3.883233 23 H 4.814798 4.814475 4.346145 3.821193 5.404109 16 17 18 19 20 16 C 0.000000 17 H 1.104776 0.000000 18 H 1.103623 1.769542 0.000000 19 O 3.484143 3.479492 4.565918 0.000000 20 O 2.927983 2.591049 3.935921 2.315463 0.000000 21 C 3.271664 2.840315 4.343670 1.438604 1.438657 22 H 2.914801 2.272350 3.882610 2.082132 2.082215 23 H 4.346146 3.821571 5.404212 2.054614 2.054482 21 22 23 21 C 0.000000 22 H 1.098930 0.000000 23 H 1.099380 1.859615 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 2.021184 0.671942 -0.658247 2 6 0 0.792596 1.302419 -0.028269 3 6 0 0.793116 -1.302291 -0.030846 4 6 0 2.021447 -0.670094 -0.659549 5 1 0 2.801339 1.309936 -1.041308 6 1 0 2.801874 -1.306998 -1.043865 7 6 0 -0.417643 0.779510 -0.850115 8 1 0 -0.455322 1.232219 -1.859423 9 6 0 -0.417521 -0.778129 -0.851339 10 1 0 -0.456177 -1.229182 -1.861251 11 1 0 0.818990 -2.409078 -0.042990 12 1 0 0.818076 2.409273 -0.038240 13 6 0 0.693488 -0.773475 1.423472 14 1 0 -0.225240 -1.168816 1.892758 15 1 0 1.540078 -1.161208 2.015795 16 6 0 0.693331 0.770704 1.424978 17 1 0 -0.225251 1.164906 1.895448 18 1 0 1.540036 1.157442 2.017860 19 8 0 -1.674998 -1.157704 -0.251779 20 8 0 -1.675763 1.157759 -0.251526 21 6 0 -2.294211 -0.000274 0.336875 22 1 0 -2.117628 -0.000376 1.421525 23 1 0 -3.349420 -0.000439 0.028379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948707 1.1849835 1.0822505 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 675.1506685460 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) = -500.580166143 A.U. after 12 cycles NFock= 12 Conv=0.78D-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 -- -19.14762 -19.14761 -10.27740 -10.24070 -10.24052 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18464 -10.18386 Alpha occ. eigenvalues -- -10.18367 -1.06638 -0.98003 -0.86156 -0.74916 Alpha occ. eigenvalues -- -0.74814 -0.74032 -0.63810 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52513 -0.50807 -0.49504 -0.47924 Alpha occ. eigenvalues -- -0.44841 -0.43071 -0.42883 -0.40659 -0.40359 Alpha occ. eigenvalues -- -0.39715 -0.38517 -0.37261 -0.35263 -0.32933 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30188 -0.26085 -0.25983 Alpha occ. eigenvalues -- -0.23699 Alpha virt. eigenvalues -- 0.01186 0.07741 0.09619 0.10964 0.12295 Alpha virt. eigenvalues -- 0.13057 0.13839 0.14126 0.15499 0.17105 Alpha virt. eigenvalues -- 0.17110 0.17181 0.19827 0.20076 0.21004 Alpha virt. eigenvalues -- 0.21296 0.22479 0.22573 0.24146 0.24404 Alpha virt. eigenvalues -- 0.25300 0.27980 0.31422 0.34451 0.39523 Alpha virt. eigenvalues -- 0.42256 0.48623 0.49999 0.51480 0.53128 Alpha virt. eigenvalues -- 0.54811 0.55662 0.56267 0.59286 0.59887 Alpha virt. eigenvalues -- 0.60431 0.62276 0.63956 0.64070 0.66157 Alpha virt. eigenvalues -- 0.67635 0.67880 0.71031 0.71288 0.76820 Alpha virt. eigenvalues -- 0.79120 0.80528 0.80984 0.82929 0.83012 Alpha virt. eigenvalues -- 0.83961 0.84420 0.85297 0.85980 0.86573 Alpha virt. eigenvalues -- 0.88000 0.89808 0.91350 0.91367 0.93362 Alpha virt. eigenvalues -- 0.93768 0.94214 0.96163 1.03129 1.03655 Alpha virt. eigenvalues -- 1.07402 1.10330 1.11343 1.16174 1.17363 Alpha virt. eigenvalues -- 1.20410 1.22205 1.25962 1.30552 1.33186 Alpha virt. eigenvalues -- 1.37719 1.39371 1.49001 1.49418 1.53751 Alpha virt. eigenvalues -- 1.58184 1.58978 1.63609 1.64055 1.67749 Alpha virt. eigenvalues -- 1.69813 1.71819 1.73137 1.76151 1.77607 Alpha virt. eigenvalues -- 1.79280 1.82333 1.82690 1.86577 1.89709 Alpha virt. eigenvalues -- 1.92395 1.93218 1.96641 1.99082 2.00910 Alpha virt. eigenvalues -- 2.02540 2.04864 2.05066 2.07270 2.10167 Alpha virt. eigenvalues -- 2.11858 2.12478 2.18829 2.19882 2.20266 Alpha virt. eigenvalues -- 2.23608 2.25153 2.30634 2.35103 2.37163 Alpha virt. eigenvalues -- 2.38505 2.40617 2.42820 2.43785 2.44719 Alpha virt. eigenvalues -- 2.47304 2.53459 2.57482 2.60870 2.66173 Alpha virt. eigenvalues -- 2.66688 2.69723 2.69743 2.73113 2.77441 Alpha virt. eigenvalues -- 2.78637 2.82347 2.87193 2.89517 2.91339 Alpha virt. eigenvalues -- 2.99831 3.15186 3.99727 4.17106 4.18466 Alpha virt. eigenvalues -- 4.26440 4.28151 4.41689 4.42839 4.55725 Alpha virt. eigenvalues -- 4.56501 4.70949 5.02849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984124 0.342923 -0.049402 0.652706 0.367390 -0.047093 2 C 0.342923 5.068302 0.008567 -0.049391 -0.044065 0.005331 3 C -0.049402 0.008567 5.068023 0.343048 0.005329 -0.044067 4 C 0.652706 -0.049391 0.343048 4.983961 -0.047083 0.367387 5 H 0.367390 -0.044065 0.005329 -0.047083 0.592841 -0.006083 6 H -0.047093 0.005331 -0.044067 0.367387 -0.006083 0.592853 7 C -0.036256 0.344409 -0.046625 -0.016830 0.002528 -0.000006 8 H 0.001916 -0.057206 0.003151 0.001159 0.000258 0.000006 9 C -0.016833 -0.046646 0.344453 -0.036266 -0.000007 0.002531 10 H 0.001162 0.003157 -0.057144 0.001910 0.000006 0.000256 11 H 0.006465 -0.000039 0.369558 -0.033906 -0.000115 -0.006161 12 H -0.033899 0.369549 -0.000038 0.006465 -0.006162 -0.000115 13 C -0.034156 -0.039856 0.345137 -0.027297 -0.000178 0.003723 14 H 0.000925 0.001511 -0.033161 0.005232 0.000021 -0.000204 15 H 0.002034 0.001719 -0.030136 -0.004719 -0.000009 0.000541 16 C -0.027288 0.345109 -0.039871 -0.034155 0.003724 -0.000178 17 H 0.005234 -0.033159 0.001516 0.000925 -0.000204 0.000021 18 H -0.004732 -0.030127 0.001718 0.002035 0.000542 -0.000009 19 O 0.000858 -0.001112 -0.046752 0.002649 0.000003 -0.000059 20 O 0.002648 -0.046709 -0.001093 0.000857 -0.000059 0.000003 21 C -0.000136 0.000713 0.000736 -0.000137 0.000001 0.000001 22 H -0.000114 0.002603 0.002597 -0.000114 0.000001 0.000001 23 H 0.000015 -0.000398 -0.000398 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.036256 0.001916 -0.016833 0.001162 0.006465 -0.033899 2 C 0.344409 -0.057206 -0.046646 0.003157 -0.000039 0.369549 3 C -0.046625 0.003151 0.344453 -0.057144 0.369558 -0.000038 4 C -0.016830 0.001159 -0.036266 0.001910 -0.033906 0.006465 5 H 0.002528 0.000258 -0.000007 0.000006 -0.000115 -0.006162 6 H -0.000006 0.000006 0.002531 0.000256 -0.006161 -0.000115 7 C 4.900939 0.374916 0.326156 -0.034090 0.005106 -0.035578 8 H 0.374916 0.607853 -0.034070 -0.005361 -0.000130 -0.004829 9 C 0.326156 -0.034070 4.901227 0.374892 -0.035567 0.005109 10 H -0.034090 -0.005361 0.374892 0.607808 -0.004831 -0.000130 11 H 0.005106 -0.000130 -0.035567 -0.004831 0.608530 0.000001 12 H -0.035578 -0.004829 0.005109 -0.000130 0.000001 0.608552 13 C -0.024036 0.000035 -0.025017 0.005563 -0.040295 0.005117 14 H 0.002705 -0.000033 -0.010026 0.000240 -0.001191 -0.000133 15 H 0.000180 0.000008 0.004391 -0.000132 -0.002432 -0.000147 16 C -0.024993 0.005566 -0.024040 0.000034 0.005118 -0.040301 17 H -0.010002 0.000239 0.002701 -0.000033 -0.000133 -0.001194 18 H 0.004390 -0.000132 0.000180 0.000008 -0.000147 -0.002431 19 O -0.031238 0.002538 0.219238 -0.044316 0.000919 -0.000068 20 O 0.219306 -0.044329 -0.031285 0.002537 -0.000068 0.000922 21 C -0.053690 0.005791 -0.053711 0.005782 -0.000360 -0.000361 22 H 0.002375 -0.000563 0.002403 -0.000563 0.000075 0.000075 23 H 0.002752 0.000195 0.002738 0.000196 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.034156 0.000925 0.002034 -0.027288 0.005234 -0.004732 2 C -0.039856 0.001511 0.001719 0.345109 -0.033159 -0.030127 3 C 0.345137 -0.033161 -0.030136 -0.039871 0.001516 0.001718 4 C -0.027297 0.005232 -0.004719 -0.034155 0.000925 0.002035 5 H -0.000178 0.000021 -0.000009 0.003724 -0.000204 0.000542 6 H 0.003723 -0.000204 0.000541 -0.000178 0.000021 -0.000009 7 C -0.024036 0.002705 0.000180 -0.024993 -0.010002 0.004390 8 H 0.000035 -0.000033 0.000008 0.005566 0.000239 -0.000132 9 C -0.025017 -0.010026 0.004391 -0.024040 0.002701 0.000180 10 H 0.005563 0.000240 -0.000132 0.000034 -0.000033 0.000008 11 H -0.040295 -0.001191 -0.002432 0.005118 -0.000133 -0.000147 12 H 0.005117 -0.000133 -0.000147 -0.040301 -0.001194 -0.002431 13 C 5.092700 0.360268 0.368134 0.356029 -0.034288 -0.031212 14 H 0.360268 0.592672 -0.035490 -0.034271 -0.010891 0.004334 15 H 0.368134 -0.035490 0.593558 -0.031214 0.004333 -0.011330 16 C 0.356029 -0.034271 -0.031214 5.092658 0.360275 0.368142 17 H -0.034288 -0.010891 0.004333 0.360275 0.592783 -0.035507 18 H -0.031212 0.004334 -0.011330 0.368142 -0.035507 0.593561 19 O -0.002158 0.010313 0.000185 0.000944 -0.000406 -0.000019 20 O 0.000935 -0.000404 -0.000018 -0.002119 0.010258 0.000183 21 C 0.000526 -0.000882 0.000028 0.000534 -0.000877 0.000028 22 H -0.000999 0.000130 0.000003 -0.001007 0.000135 0.000004 23 H 0.000144 0.000142 -0.000002 0.000144 0.000142 -0.000002 19 20 21 22 23 1 C 0.000858 0.002648 -0.000136 -0.000114 0.000015 2 C -0.001112 -0.046709 0.000713 0.002603 -0.000398 3 C -0.046752 -0.001093 0.000736 0.002597 -0.000398 4 C 0.002649 0.000857 -0.000137 -0.000114 0.000015 5 H 0.000003 -0.000059 0.000001 0.000001 0.000000 6 H -0.000059 0.000003 0.000001 0.000001 0.000000 7 C -0.031238 0.219306 -0.053690 0.002375 0.002752 8 H 0.002538 -0.044329 0.005791 -0.000563 0.000195 9 C 0.219238 -0.031285 -0.053711 0.002403 0.002738 10 H -0.044316 0.002537 0.005782 -0.000563 0.000196 11 H 0.000919 -0.000068 -0.000360 0.000075 -0.000002 12 H -0.000068 0.000922 -0.000361 0.000075 -0.000002 13 C -0.002158 0.000935 0.000526 -0.000999 0.000144 14 H 0.010313 -0.000404 -0.000882 0.000130 0.000142 15 H 0.000185 -0.000018 0.000028 0.000003 -0.000002 16 C 0.000944 -0.002119 0.000534 -0.001007 0.000144 17 H -0.000406 0.010258 -0.000877 0.000135 0.000142 18 H -0.000019 0.000183 0.000028 0.000004 -0.000002 19 O 8.286462 -0.046069 0.254737 -0.052632 -0.034324 20 O -0.046069 8.286331 0.254771 -0.052595 -0.034332 21 C 0.254737 0.254771 4.661073 0.347622 0.371826 22 H -0.052632 -0.052595 0.347622 0.684275 -0.062494 23 H -0.034324 -0.034332 0.371826 -0.062494 0.604436 Mulliken charges: 1 1 C -0.118491 2 C -0.145187 3 C -0.145145 4 C -0.118452 5 H 0.131324 6 H 0.131324 7 C 0.127582 8 H 0.143024 9 C 0.127450 10 H 0.143049 11 H 0.129608 12 H 0.129598 13 C -0.278820 14 H 0.148194 15 H 0.140515 16 C -0.278842 17 H 0.148132 18 H 0.140524 19 O -0.519695 20 O -0.519669 21 C 0.205984 22 H 0.128783 23 H 0.149208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012833 2 C -0.015589 3 C -0.015537 4 C 0.012872 7 C 0.270606 9 C 0.270498 13 C 0.009890 16 C 0.009815 19 O -0.519695 20 O -0.519669 21 C 0.483975 Electronic spatial extent (au): = 1324.5803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3638 Y= 0.0003 Z= 0.1199 Tot= 1.3691 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5444 YY= -66.7326 ZZ= -63.3254 XY= 0.0026 XZ= -2.0327 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3231 YY= -1.8651 ZZ= 1.5420 XY= 0.0026 XZ= -2.0327 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2927 YYY= 0.0090 ZZZ= -2.7034 XYY= 9.5781 XXY= -0.0097 XXZ= 1.7978 XZZ= -6.5527 YZZ= -0.0043 YYZ= -2.7095 XYZ= 0.0056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.6580 YYYY= -450.9246 ZZZZ= -383.5020 XXXY= 0.0299 XXXZ= -15.5810 YYYX= 0.0090 YYYZ= 0.0014 ZZZX= 8.5416 ZZZY= 0.0121 XXYY= -233.9505 XXZZ= -209.3931 YYZZ= -136.5680 XXYZ= 0.0054 YYXZ= -4.0939 ZZXY= -0.0103 N-N= 6.751506685460D+02 E-N=-2.515466371557D+03 KE= 4.958041629874D+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 0.004593810 0.001286350 0.002560249 2 6 -0.002806151 -0.001901202 -0.004842019 3 6 -0.002806498 0.001849836 -0.004853647 4 6 0.004589448 -0.001284216 0.002548192 5 1 -0.006981308 0.000393741 -0.003540380 6 1 -0.006981316 -0.000400632 -0.003538692 7 6 0.012833809 -0.007361027 0.002715970 8 1 -0.006825141 0.006243944 0.006272278 9 6 0.012861936 0.007405346 0.002821976 10 1 -0.006841900 -0.006198650 0.006233171 11 1 0.000229189 -0.008657847 -0.001001915 12 1 0.000226085 0.008674730 -0.001017842 13 6 0.003396382 0.007553757 0.007600362 14 1 -0.005289814 -0.001224825 -0.002941957 15 1 0.003980588 -0.000779381 -0.004257030 16 6 0.003368271 -0.007528776 0.007639232 17 1 -0.005264476 0.001206112 -0.002948254 18 1 0.003997897 0.000780028 -0.004268034 19 8 0.003183086 -0.013107937 0.004430063 20 8 0.003209383 0.013074321 0.004507961 21 6 -0.018824585 -0.000034616 -0.023738541 22 1 0.007503236 0.000005345 0.000093265 23 1 -0.001351931 0.000005599 0.009525590 ------------------------------------------------------------------- Cartesian Forces: Max 0.023738541 RMS 0.006566304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013122905 RMS 0.003040473 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 0.01170 0.01259 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 --- 0.05168 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08372 Eigenvalues --- 0.08433 0.08737 0.09519 0.10108 0.10363 Eigenvalues --- 0.11509 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18920 0.20780 0.23745 0.24160 Eigenvalues --- 0.25429 0.25789 0.27159 0.27715 0.27803 Eigenvalues --- 0.29928 0.32899 0.32903 0.32938 0.32948 Eigenvalues --- 0.33157 0.33159 0.33285 0.33289 0.33751 Eigenvalues --- 0.33801 0.36132 0.36218 0.36219 0.36256 Eigenvalues --- 0.39150 0.39349 0.50943 RFO step: Lambda=-7.83713097D-03 EMin= 3.62593864D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02392630 RMS(Int)= 0.00060896 Iteration 2 RMS(Cart)= 0.00054896 RMS(Int)= 0.00029787 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00029787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86828 0.00116 0.00000 0.00190 0.00186 2.87014 R2 2.53608 -0.00451 0.00000 -0.01020 -0.01031 2.52577 R3 2.03741 0.00608 0.00000 0.01642 0.01642 2.05384 R4 2.93580 -0.00184 0.00000 -0.00668 -0.00657 2.92923 R5 2.09229 -0.00867 0.00000 -0.02573 -0.02573 2.06656 R6 2.93030 -0.00014 0.00000 0.00131 0.00123 2.93152 R7 2.86824 0.00117 0.00000 0.00193 0.00188 2.87012 R8 2.93583 -0.00184 0.00000 -0.00671 -0.00659 2.92924 R9 2.09222 -0.00865 0.00000 -0.02568 -0.02568 2.06655 R10 2.93036 -0.00014 0.00000 0.00128 0.00121 2.93157 R11 2.03741 0.00608 0.00000 0.01643 0.01643 2.05384 R12 2.09160 -0.00851 0.00000 -0.02522 -0.02522 2.06638 R13 2.94351 -0.00465 0.00000 -0.01549 -0.01532 2.92819 R14 2.72818 -0.00478 0.00000 -0.01167 -0.01172 2.71646 R15 2.09143 -0.00845 0.00000 -0.02506 -0.02506 2.06637 R16 2.72854 -0.00483 0.00000 -0.01183 -0.01187 2.71667 R17 2.08777 -0.00609 0.00000 -0.01793 -0.01793 2.06984 R18 2.08547 -0.00561 0.00000 -0.01647 -0.01647 2.06900 R19 2.91808 0.00361 0.00000 0.01761 0.01737 2.93545 R20 2.08772 -0.00606 0.00000 -0.01786 -0.01786 2.06986 R21 2.08555 -0.00563 0.00000 -0.01654 -0.01654 2.06901 R22 2.71857 -0.01309 0.00000 -0.03320 -0.03306 2.68550 R23 2.71867 -0.01312 0.00000 -0.03328 -0.03314 2.68553 R24 2.07668 -0.00112 0.00000 -0.00323 -0.00323 2.07345 R25 2.07753 -0.00397 0.00000 -0.01150 -0.01150 2.06603 A1 1.99977 -0.00017 0.00000 -0.00581 -0.00586 1.99391 A2 2.07988 0.00512 0.00000 0.03297 0.03300 2.11288 A3 2.20342 -0.00495 0.00000 -0.02710 -0.02707 2.17634 A4 1.84542 0.00090 0.00000 0.01523 0.01525 1.86067 A5 1.97457 -0.00101 0.00000 -0.01272 -0.01269 1.96187 A6 1.87378 0.00149 0.00000 0.01247 0.01250 1.88628 A7 1.92799 -0.00022 0.00000 -0.01015 -0.01019 1.91780 A8 1.90763 -0.00100 0.00000 -0.00723 -0.00725 1.90037 A9 1.93126 -0.00011 0.00000 0.00328 0.00317 1.93443 A10 1.84559 0.00091 0.00000 0.01522 0.01524 1.86083 A11 1.97461 -0.00101 0.00000 -0.01275 -0.01272 1.96189 A12 1.87384 0.00149 0.00000 0.01246 0.01248 1.88633 A13 1.92804 -0.00022 0.00000 -0.01017 -0.01020 1.91784 A14 1.90730 -0.00100 0.00000 -0.00717 -0.00719 1.90011 A15 1.93125 -0.00011 0.00000 0.00328 0.00318 1.93442 A16 1.99979 -0.00017 0.00000 -0.00581 -0.00587 1.99393 A17 2.20337 -0.00494 0.00000 -0.02708 -0.02706 2.17632 A18 2.07991 0.00512 0.00000 0.03296 0.03298 2.11289 A19 1.95115 -0.00292 0.00000 -0.03715 -0.03856 1.91259 A20 1.91446 0.00027 0.00000 -0.00339 -0.00353 1.91093 A21 1.95126 0.00336 0.00000 0.03595 0.03585 1.98711 A22 1.99139 -0.00097 0.00000 -0.03039 -0.03153 1.95986 A23 1.81446 0.00220 0.00000 0.04217 0.04285 1.85732 A24 1.83630 -0.00156 0.00000 -0.00041 -0.00058 1.83572 A25 1.91456 0.00026 0.00000 -0.00345 -0.00359 1.91097 A26 1.95157 -0.00293 0.00000 -0.03727 -0.03868 1.91289 A27 1.95051 0.00339 0.00000 0.03631 0.03621 1.98672 A28 1.99135 -0.00096 0.00000 -0.03033 -0.03147 1.95988 A29 1.83640 -0.00158 0.00000 -0.00055 -0.00072 1.83568 A30 1.81456 0.00220 0.00000 0.04212 0.04280 1.85736 A31 1.90686 0.00013 0.00000 -0.00065 -0.00059 1.90627 A32 1.91163 -0.00082 0.00000 -0.01312 -0.01308 1.89855 A33 1.91978 -0.00144 0.00000 -0.01042 -0.01043 1.90935 A34 1.85899 -0.00023 0.00000 0.00187 0.00174 1.86073 A35 1.93621 0.00125 0.00000 0.01244 0.01235 1.94856 A36 1.92932 0.00113 0.00000 0.00992 0.00984 1.93917 A37 1.91982 -0.00145 0.00000 -0.01043 -0.01044 1.90937 A38 1.90708 0.00013 0.00000 -0.00072 -0.00065 1.90642 A39 1.91155 -0.00082 0.00000 -0.01312 -0.01309 1.89846 A40 1.93619 0.00126 0.00000 0.01249 0.01239 1.94858 A41 1.92930 0.00113 0.00000 0.00992 0.00984 1.93914 A42 1.85886 -0.00023 0.00000 0.00191 0.00178 1.86064 A43 1.91056 -0.00018 0.00000 -0.00793 -0.00767 1.90289 A44 1.91060 -0.00021 0.00000 -0.00803 -0.00777 1.90284 A45 1.87049 0.00352 0.00000 0.01816 0.01790 1.88839 A46 1.91201 0.00108 0.00000 0.00969 0.00953 1.92154 A47 1.87359 0.00158 0.00000 0.02219 0.02149 1.89509 A48 1.91206 0.00109 0.00000 0.00975 0.00960 1.92166 A49 1.87335 0.00159 0.00000 0.02223 0.02154 1.89489 A50 2.01661 -0.00804 0.00000 -0.07553 -0.07546 1.94115 D1 -1.03118 0.00086 0.00000 0.00297 0.00274 -1.02844 D2 3.13974 0.00112 0.00000 0.01279 0.01268 -3.13077 D3 1.00395 0.00086 0.00000 0.00802 0.00811 1.01205 D4 2.12561 0.00019 0.00000 -0.00157 -0.00179 2.12382 D5 0.01334 0.00044 0.00000 0.00824 0.00815 0.02149 D6 -2.12245 0.00019 0.00000 0.00347 0.00358 -2.11888 D7 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D8 -3.12515 -0.00084 0.00000 -0.00551 -0.00530 -3.13045 D9 3.12517 0.00084 0.00000 0.00547 0.00527 3.13044 D10 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D11 -1.25013 0.00279 0.00000 0.07046 0.06996 -1.18017 D12 0.97688 -0.00051 0.00000 -0.00046 -0.00032 0.97656 D13 3.00694 -0.00025 0.00000 0.01838 0.01860 3.02554 D14 0.89209 0.00200 0.00000 0.05871 0.05815 0.95024 D15 3.11910 -0.00129 0.00000 -0.01221 -0.01213 3.10697 D16 -1.13403 -0.00104 0.00000 0.00663 0.00679 -1.12724 D17 3.02098 0.00106 0.00000 0.05149 0.05093 3.07191 D18 -1.03519 -0.00223 0.00000 -0.01943 -0.01935 -1.05454 D19 0.99486 -0.00198 0.00000 -0.00059 -0.00043 0.99443 D20 -0.95522 -0.00014 0.00000 -0.00551 -0.00565 -0.96086 D21 -3.08463 -0.00086 0.00000 -0.01388 -0.01392 -3.09855 D22 1.16853 -0.00019 0.00000 -0.00836 -0.00836 1.16017 D23 1.03859 0.00120 0.00000 0.01526 0.01518 1.05377 D24 -1.09082 0.00048 0.00000 0.00689 0.00691 -1.08391 D25 -3.12085 0.00114 0.00000 0.01241 0.01246 -3.10838 D26 -3.11767 0.00020 0.00000 -0.00008 -0.00023 -3.11790 D27 1.03610 -0.00053 0.00000 -0.00845 -0.00850 1.02760 D28 -0.99392 0.00014 0.00000 -0.00293 -0.00295 -0.99687 D29 1.03094 -0.00086 0.00000 -0.00283 -0.00260 1.02834 D30 -2.12582 -0.00019 0.00000 0.00161 0.00183 -2.12399 D31 -3.13978 -0.00111 0.00000 -0.01269 -0.01258 3.13083 D32 -0.01335 -0.00044 0.00000 -0.00825 -0.00815 -0.02150 D33 -1.00393 -0.00086 0.00000 -0.00794 -0.00803 -1.01196 D34 2.12250 -0.00019 0.00000 -0.00350 -0.00361 2.11890 D35 -0.97624 0.00051 0.00000 0.00044 0.00030 -0.97594 D36 1.25112 -0.00278 0.00000 -0.07058 -0.07008 1.18105 D37 -3.00603 0.00027 0.00000 -0.01839 -0.01861 -3.02465 D38 -3.11864 0.00129 0.00000 0.01223 0.01215 -3.10649 D39 -0.89128 -0.00200 0.00000 -0.05879 -0.05822 -0.94950 D40 1.13475 0.00105 0.00000 -0.00660 -0.00676 1.12799 D41 1.03585 0.00223 0.00000 0.01941 0.01933 1.05518 D42 -3.01998 -0.00106 0.00000 -0.05161 -0.05104 -3.07102 D43 -0.99395 0.00199 0.00000 0.00058 0.00042 -0.99353 D44 3.08425 0.00086 0.00000 0.01400 0.01404 3.09828 D45 -1.16884 0.00020 0.00000 0.00847 0.00847 -1.16036 D46 0.95497 0.00014 0.00000 0.00564 0.00577 0.96074 D47 1.09037 -0.00048 0.00000 -0.00678 -0.00680 1.08357 D48 3.12047 -0.00115 0.00000 -0.01231 -0.01236 3.10811 D49 -1.03891 -0.00120 0.00000 -0.01514 -0.01506 -1.05397 D50 -1.03639 0.00053 0.00000 0.00853 0.00858 -1.02781 D51 0.99371 -0.00014 0.00000 0.00300 0.00302 0.99673 D52 3.11751 -0.00019 0.00000 0.00017 0.00032 3.11783 D53 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D54 -2.20540 0.00445 0.00000 0.07625 0.07593 -2.12947 D55 2.10020 0.00324 0.00000 0.04089 0.04073 2.14093 D56 2.20394 -0.00446 0.00000 -0.07606 -0.07573 2.12821 D57 -0.00104 0.00000 0.00000 0.00019 0.00020 -0.00084 D58 -1.97863 -0.00121 0.00000 -0.03517 -0.03500 -2.01363 D59 -2.10182 -0.00323 0.00000 -0.04057 -0.04041 -2.14223 D60 1.97639 0.00122 0.00000 0.03568 0.03552 2.01191 D61 -0.00120 0.00001 0.00000 0.00032 0.00032 -0.00088 D62 -1.87915 -0.00146 0.00000 -0.01861 -0.01868 -1.89783 D63 2.29637 -0.00107 0.00000 -0.01888 -0.01971 2.27666 D64 0.19781 -0.00029 0.00000 -0.00379 -0.00365 0.19415 D65 1.88091 0.00143 0.00000 0.01811 0.01817 1.89909 D66 -0.19583 0.00028 0.00000 0.00326 0.00312 -0.19271 D67 -2.29444 0.00106 0.00000 0.01836 0.01920 -2.27524 D68 0.00017 0.00000 0.00000 -0.00010 -0.00010 0.00007 D69 2.11220 0.00002 0.00000 0.00024 0.00016 2.11237 D70 -2.11297 0.00123 0.00000 0.01670 0.01674 -2.09623 D71 -2.11157 -0.00003 0.00000 -0.00050 -0.00042 -2.11200 D72 0.00046 0.00000 0.00000 -0.00016 -0.00016 0.00030 D73 2.05847 0.00121 0.00000 0.01631 0.01642 2.07489 D74 2.11340 -0.00124 0.00000 -0.01689 -0.01693 2.09647 D75 -2.05775 -0.00121 0.00000 -0.01655 -0.01666 -2.07442 D76 0.00026 0.00000 0.00000 -0.00009 -0.00009 0.00018 D77 0.32306 0.00047 0.00000 -0.00163 -0.00145 0.32160 D78 -1.75005 -0.00344 0.00000 -0.02902 -0.02915 -1.77919 D79 2.33089 0.00479 0.00000 0.04374 0.04418 2.37508 D80 -0.32391 -0.00046 0.00000 0.00188 0.00170 -0.32221 D81 1.74916 0.00345 0.00000 0.02923 0.02935 1.77851 D82 -2.33190 -0.00478 0.00000 -0.04346 -0.04390 -2.37581 Item Value Threshold Converged? Maximum Force 0.013123 0.000450 NO RMS Force 0.003040 0.000300 NO Maximum Displacement 0.134497 0.001800 NO RMS Displacement 0.023966 0.001200 NO Predicted change in Energy=-4.222339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424803 -0.260432 -0.006273 2 6 0 -0.196450 -0.883202 0.634115 3 6 0 -0.196952 1.700651 0.631577 4 6 0 -1.425039 1.076148 -0.007612 5 1 0 -2.221756 -0.879621 -0.409632 6 1 0 -2.222239 1.694223 -0.412193 7 6 0 1.028693 -0.366609 -0.162697 8 1 0 1.009939 -0.782180 -1.173959 9 6 0 1.028585 1.182924 -0.163904 10 1 0 1.010626 1.596938 -1.175813 11 1 0 -0.223161 2.793575 0.604662 12 1 0 -0.222248 -1.976191 0.609331 13 6 0 -0.100510 1.186857 2.092162 14 1 0 0.804630 1.591448 2.557711 15 1 0 -0.948449 1.581536 2.661337 16 6 0 -0.100272 -0.366513 2.093670 17 1 0 0.804856 -0.769949 2.560275 18 1 0 -0.948206 -0.760317 2.663469 19 8 0 2.293008 1.559815 0.406956 20 8 0 2.293561 -0.742465 0.407587 21 6 0 2.909281 0.408984 0.968511 22 1 0 2.785836 0.409332 2.058767 23 1 0 3.966502 0.409037 0.689976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518812 0.000000 3 C 2.400066 2.583855 0.000000 4 C 1.336581 2.400062 1.518803 0.000000 5 H 1.086843 2.278439 3.441185 2.149747 0.000000 6 H 2.149733 3.441177 2.278439 1.086844 2.573846 7 C 2.460769 1.550082 2.531135 2.850684 3.299936 8 H 2.750214 2.175939 3.298636 3.277631 3.322280 9 C 2.850830 2.531091 1.550088 2.460914 3.857355 10 H 3.278560 3.299085 2.176157 2.751069 4.143509 11 H 3.338284 3.676992 1.093569 2.183791 4.302969 12 H 2.183789 1.093574 3.676997 3.338278 2.497756 13 C 2.872599 2.533822 1.551319 2.485091 3.876724 14 H 3.869606 3.290331 2.173726 3.437708 4.906152 15 H 3.276569 3.278730 2.167685 2.757869 4.136358 16 C 2.485034 1.551296 2.533817 2.872571 3.321219 17 H 3.437755 2.173830 3.290495 3.869696 4.241787 18 H 2.757635 2.167606 3.278617 3.276377 3.328680 19 O 4.160069 3.495331 2.504035 3.772224 5.196225 20 O 3.772249 2.504252 3.495946 4.160255 4.590724 21 C 4.492505 3.380404 3.380919 4.492688 5.466930 22 H 4.737347 3.548846 3.549845 4.737724 5.729779 23 H 5.477145 4.359263 4.359590 5.477260 6.415942 6 7 8 9 10 6 H 0.000000 7 C 3.857180 0.000000 8 H 4.142443 1.093481 0.000000 9 C 3.300141 1.549534 2.209569 0.000000 10 H 3.323251 2.209581 2.379119 1.093476 0.000000 11 H 2.497775 3.484644 4.179719 2.179852 2.474724 12 H 4.302954 2.179825 2.474686 3.484606 4.180187 13 C 3.321287 2.961882 3.972121 2.522836 3.475981 14 H 4.241796 3.359288 4.427372 2.761202 3.739207 15 H 3.328937 3.959739 4.912426 3.471245 4.308356 16 C 3.876690 2.523045 3.476024 2.961707 3.972247 17 H 4.906222 2.761768 3.739881 3.359303 4.427510 18 H 4.136136 3.471362 4.308209 3.959536 4.912612 19 O 4.590918 2.373627 3.103304 1.437600 2.037410 20 O 5.196339 1.437491 2.037290 2.373581 3.102560 21 C 5.467237 2.327614 3.101056 2.327738 3.100685 22 H 5.730393 2.936757 3.876084 2.937115 3.876117 23 H 6.416151 3.155852 3.692495 3.155847 3.691813 11 12 13 14 15 11 H 0.000000 12 H 4.769768 0.000000 13 C 2.192998 3.495494 0.000000 14 H 2.513139 4.192698 1.095312 0.000000 15 H 2.494994 4.170793 1.094867 1.756168 0.000000 16 C 3.495483 2.192989 1.553371 2.206308 2.199215 17 H 4.192844 2.513194 2.206333 2.361398 2.934923 18 H 4.170674 2.494965 2.199197 2.935033 2.341854 19 O 2.809334 4.344054 2.950923 2.615726 3.948386 20 O 4.344687 2.809284 3.505945 3.505296 4.581593 21 C 3.953587 3.952789 3.305528 2.890213 4.372942 22 H 4.105253 4.103676 2.989423 2.360407 3.960055 23 H 4.821471 4.820938 4.371695 3.857974 5.423815 16 17 18 19 20 16 C 0.000000 17 H 1.095325 0.000000 18 H 1.094872 1.756123 0.000000 19 O 3.504787 3.504166 4.580430 0.000000 20 O 2.952059 2.617454 3.949478 2.302280 0.000000 21 C 3.305267 2.890017 4.372683 1.421108 1.421120 22 H 2.988774 2.359342 3.959395 2.072431 2.072527 23 H 4.371554 3.857982 5.423690 2.050603 2.050471 21 22 23 21 C 0.000000 22 H 1.097223 0.000000 23 H 1.093297 1.807640 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 2.027386 0.669110 -0.668134 2 6 0 0.799157 1.291983 -0.027609 3 6 0 0.799698 -1.291870 -0.029655 4 6 0 2.027643 -0.667470 -0.669218 5 1 0 2.824246 1.288235 -1.071776 6 1 0 2.824768 -1.285610 -1.073848 7 6 0 -0.426144 0.775220 -0.824068 8 1 0 -0.407606 1.190599 -1.835412 9 6 0 -0.426012 -0.774313 -0.824980 10 1 0 -0.408257 -1.188519 -1.836814 11 1 0 0.825919 -2.384799 -0.056368 12 1 0 0.824933 2.384968 -0.052605 13 6 0 0.703552 -0.777800 1.430851 14 1 0 -0.201485 -1.182316 1.896666 15 1 0 1.551616 -1.172358 1.999925 16 6 0 0.703291 0.775570 1.432064 17 1 0 -0.201747 1.179081 1.898781 18 1 0 1.551337 1.169495 2.001613 19 8 0 -1.690311 -1.151115 -0.253786 20 8 0 -1.690899 1.151165 -0.253592 21 6 0 -2.306484 -0.000187 0.307679 22 1 0 -2.182812 -0.000326 1.397910 23 1 0 -3.363763 -0.000309 0.029364 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131035 1.1749392 1.0760844 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 675.8549780724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\exoproduct631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 -0.000245 0.000000 Ang= 0.03 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) = -500.584500158 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.002352391 -0.003890660 0.000519108 2 6 -0.000873686 -0.000388473 -0.001049823 3 6 -0.000866718 0.000372835 -0.001048540 4 6 0.002347652 0.003890222 0.000506551 5 1 -0.000597052 0.000885712 -0.000157120 6 1 -0.000594910 -0.000884768 -0.000154642 7 6 0.004589050 -0.002744660 0.001379260 8 1 -0.000665024 0.000465212 -0.000631328 9 6 0.004627874 0.002756347 0.001421978 10 1 -0.000677332 -0.000459552 -0.000632264 11 1 0.000152211 0.000325344 0.000209134 12 1 0.000152381 -0.000322990 0.000209796 13 6 -0.000463706 0.000848753 0.001461182 14 1 0.000187543 -0.000446520 -0.000571524 15 1 -0.000098470 -0.000523219 0.000118843 16 6 -0.000466132 -0.000844387 0.001474722 17 1 0.000189111 0.000446651 -0.000581561 18 1 -0.000095986 0.000524041 0.000119653 19 8 -0.002401456 -0.005047669 0.000427538 20 8 -0.002388795 0.005045591 0.000472161 21 6 -0.008443206 -0.000014449 -0.007982756 22 1 0.001892186 -0.000001038 0.002526690 23 1 0.002142076 0.000007677 0.001962942 ------------------------------------------------------------------- Cartesian Forces: Max 0.008443206 RMS 0.002207753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005126333 RMS 0.000933047 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 8.6807D-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 0.01261 0.01606 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04477 0.04914 0.04915 Eigenvalues --- 0.05176 0.05198 0.05457 0.06579 0.06941 Eigenvalues --- 0.07472 0.07643 0.07770 0.07806 0.08188 Eigenvalues --- 0.08430 0.08833 0.09161 0.10046 0.10239 Eigenvalues --- 0.11748 0.12066 0.12162 0.15547 0.15994 Eigenvalues --- 0.16329 0.19020 0.20792 0.23699 0.24202 Eigenvalues --- 0.25244 0.25778 0.27156 0.27761 0.27789 Eigenvalues --- 0.29949 0.32045 0.32901 0.32923 0.32944 Eigenvalues --- 0.33108 0.33158 0.33250 0.33287 0.33756 Eigenvalues --- 0.34379 0.34997 0.36130 0.36218 0.36267 Eigenvalues --- 0.39350 0.39462 0.51664 RFO step: Lambda=-5.95721605D-04 EMin= 3.65433579D-03 Quartic linear search produced a step of 0.10674. Iteration 1 RMS(Cart)= 0.00901348 RMS(Int)= 0.00009095 Iteration 2 RMS(Cart)= 0.00007496 RMS(Int)= 0.00004050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87014 -0.00171 0.00020 -0.00629 -0.00610 2.86404 R2 2.52577 0.00266 -0.00110 0.00541 0.00431 2.53008 R3 2.05384 -0.00001 0.00175 -0.00053 0.00122 2.05505 R4 2.92923 -0.00012 -0.00070 -0.00001 -0.00069 2.92854 R5 2.06656 0.00031 -0.00275 0.00186 -0.00089 2.06567 R6 2.93152 0.00115 0.00013 0.00435 0.00447 2.93599 R7 2.87012 -0.00171 0.00020 -0.00630 -0.00610 2.86402 R8 2.92924 -0.00013 -0.00070 -0.00003 -0.00072 2.92852 R9 2.06655 0.00032 -0.00274 0.00186 -0.00088 2.06567 R10 2.93157 0.00115 0.00013 0.00434 0.00446 2.93603 R11 2.05384 -0.00001 0.00175 -0.00054 0.00122 2.05506 R12 2.06638 0.00042 -0.00269 0.00219 -0.00050 2.06588 R13 2.92819 0.00056 -0.00164 0.00640 0.00476 2.93295 R14 2.71646 -0.00510 -0.00125 -0.01355 -0.01481 2.70165 R15 2.06637 0.00042 -0.00267 0.00220 -0.00048 2.06589 R16 2.71667 -0.00513 -0.00127 -0.01365 -0.01493 2.70174 R17 2.06984 -0.00025 -0.00191 -0.00028 -0.00220 2.06764 R18 2.06900 -0.00005 -0.00176 0.00035 -0.00141 2.06759 R19 2.93545 0.00055 0.00185 0.00092 0.00274 2.93818 R20 2.06986 -0.00026 -0.00191 -0.00029 -0.00220 2.06766 R21 2.06901 -0.00005 -0.00177 0.00034 -0.00142 2.06759 R22 2.68550 -0.00402 -0.00353 -0.01168 -0.01517 2.67033 R23 2.68553 -0.00403 -0.00354 -0.01170 -0.01520 2.67033 R24 2.07345 0.00230 -0.00034 0.00761 0.00727 2.08072 R25 2.06603 0.00157 -0.00123 0.00550 0.00428 2.07031 A1 1.99391 0.00013 -0.00063 0.00299 0.00235 1.99626 A2 2.11288 0.00103 0.00352 0.00502 0.00854 2.12141 A3 2.17634 -0.00117 -0.00289 -0.00807 -0.01096 2.16538 A4 1.86067 -0.00065 0.00163 -0.00652 -0.00489 1.85577 A5 1.96187 0.00033 -0.00135 0.00457 0.00322 1.96509 A6 1.88628 0.00005 0.00133 -0.00056 0.00077 1.88705 A7 1.91780 0.00024 -0.00109 0.00234 0.00125 1.91906 A8 1.90037 0.00006 -0.00077 -0.00012 -0.00089 1.89948 A9 1.93443 -0.00006 0.00034 -0.00008 0.00024 1.93467 A10 1.86083 -0.00064 0.00163 -0.00658 -0.00496 1.85586 A11 1.96189 0.00033 -0.00136 0.00454 0.00319 1.96508 A12 1.88633 0.00005 0.00133 -0.00059 0.00075 1.88707 A13 1.91784 0.00023 -0.00109 0.00233 0.00124 1.91908 A14 1.90011 0.00006 -0.00077 0.00000 -0.00076 1.89935 A15 1.93442 -0.00006 0.00034 -0.00008 0.00024 1.93466 A16 1.99393 0.00013 -0.00063 0.00298 0.00234 1.99627 A17 2.17632 -0.00117 -0.00289 -0.00805 -0.01094 2.16538 A18 2.11289 0.00103 0.00352 0.00501 0.00852 2.12141 A19 1.91259 0.00002 -0.00412 0.00249 -0.00179 1.91080 A20 1.91093 0.00027 -0.00038 0.00172 0.00133 1.91226 A21 1.98711 -0.00029 0.00383 -0.00736 -0.00354 1.98357 A22 1.95986 -0.00020 -0.00337 -0.00293 -0.00640 1.95346 A23 1.85732 0.00069 0.00457 0.00832 0.01298 1.87029 A24 1.83572 -0.00052 -0.00006 -0.00255 -0.00266 1.83307 A25 1.91097 0.00027 -0.00038 0.00171 0.00131 1.91228 A26 1.91289 0.00002 -0.00413 0.00236 -0.00194 1.91095 A27 1.98672 -0.00028 0.00387 -0.00723 -0.00337 1.98335 A28 1.95988 -0.00020 -0.00336 -0.00295 -0.00642 1.95346 A29 1.83568 -0.00052 -0.00008 -0.00249 -0.00261 1.83307 A30 1.85736 0.00069 0.00457 0.00831 0.01296 1.87032 A31 1.90627 -0.00025 -0.00006 -0.00453 -0.00459 1.90168 A32 1.89855 0.00036 -0.00140 0.00604 0.00465 1.90319 A33 1.90935 0.00012 -0.00111 0.00218 0.00107 1.91041 A34 1.86073 0.00028 0.00019 0.00475 0.00492 1.86565 A35 1.94856 -0.00018 0.00132 -0.00539 -0.00409 1.94447 A36 1.93917 -0.00030 0.00105 -0.00282 -0.00178 1.93738 A37 1.90937 0.00012 -0.00111 0.00217 0.00105 1.91043 A38 1.90642 -0.00026 -0.00007 -0.00461 -0.00468 1.90174 A39 1.89846 0.00036 -0.00140 0.00609 0.00470 1.90316 A40 1.94858 -0.00018 0.00132 -0.00541 -0.00410 1.94448 A41 1.93914 -0.00030 0.00105 -0.00278 -0.00175 1.93739 A42 1.86064 0.00028 0.00019 0.00478 0.00496 1.86560 A43 1.90289 -0.00003 -0.00082 -0.00122 -0.00200 1.90089 A44 1.90284 -0.00004 -0.00083 -0.00118 -0.00197 1.90087 A45 1.88839 0.00107 0.00191 0.00317 0.00501 1.89341 A46 1.92154 0.00034 0.00102 0.00512 0.00608 1.92762 A47 1.89509 0.00030 0.00229 0.00478 0.00693 1.90202 A48 1.92166 0.00034 0.00103 0.00509 0.00606 1.92772 A49 1.89489 0.00031 0.00230 0.00487 0.00703 1.90191 A50 1.94115 -0.00227 -0.00806 -0.02238 -0.03041 1.91073 D1 -1.02844 -0.00003 0.00029 -0.00058 -0.00033 -1.02877 D2 -3.13077 -0.00010 0.00135 -0.00189 -0.00056 -3.13132 D3 1.01205 -0.00027 0.00087 -0.00438 -0.00351 1.00855 D4 2.12382 0.00013 -0.00019 0.00559 0.00539 2.12921 D5 0.02149 0.00006 0.00087 0.00429 0.00516 0.02665 D6 -2.11888 -0.00011 0.00038 0.00180 0.00221 -2.11666 D7 -0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00004 D8 -3.13045 0.00015 -0.00057 0.00633 0.00574 -3.12471 D9 3.13044 -0.00015 0.00056 -0.00632 -0.00573 3.12470 D10 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 D11 -1.18017 0.00014 0.00747 0.00019 0.00760 -1.17257 D12 0.97656 0.00008 -0.00003 -0.00069 -0.00070 0.97587 D13 3.02554 -0.00057 0.00199 -0.00735 -0.00535 3.02018 D14 0.95024 0.00028 0.00621 0.00307 0.00921 0.95946 D15 3.10697 0.00023 -0.00129 0.00219 0.00092 3.10789 D16 -1.12724 -0.00043 0.00072 -0.00447 -0.00374 -1.13098 D17 3.07191 0.00039 0.00544 0.00436 0.00972 3.08164 D18 -1.05454 0.00034 -0.00207 0.00348 0.00143 -1.05311 D19 0.99443 -0.00032 -0.00005 -0.00318 -0.00323 0.99120 D20 -0.96086 0.00027 -0.00060 0.00476 0.00415 -0.95672 D21 -3.09855 0.00059 -0.00149 0.01301 0.01152 -3.08703 D22 1.16017 0.00019 -0.00089 0.00647 0.00558 1.16575 D23 1.05377 -0.00043 0.00162 -0.00329 -0.00168 1.05209 D24 -1.08391 -0.00012 0.00074 0.00496 0.00570 -1.07822 D25 -3.10838 -0.00051 0.00133 -0.00158 -0.00024 -3.10862 D26 -3.11790 -0.00014 -0.00002 -0.00052 -0.00056 -3.11846 D27 1.02760 0.00018 -0.00091 0.00774 0.00682 1.03442 D28 -0.99687 -0.00022 -0.00031 0.00119 0.00088 -0.99599 D29 1.02834 0.00004 -0.00028 0.00064 0.00040 1.02874 D30 -2.12399 -0.00013 0.00020 -0.00551 -0.00531 -2.12930 D31 3.13083 0.00010 -0.00134 0.00189 0.00056 3.13139 D32 -0.02150 -0.00006 -0.00087 -0.00427 -0.00515 -0.02665 D33 -1.01196 0.00027 -0.00086 0.00434 0.00348 -1.00848 D34 2.11890 0.00011 -0.00038 -0.00181 -0.00223 2.11666 D35 -0.97594 -0.00008 0.00003 0.00040 0.00040 -0.97553 D36 1.18105 -0.00014 -0.00748 -0.00060 -0.00803 1.17302 D37 -3.02465 0.00057 -0.00199 0.00691 0.00491 -3.01973 D38 -3.10649 -0.00023 0.00130 -0.00241 -0.00113 -3.10762 D39 -0.94950 -0.00028 -0.00621 -0.00341 -0.00956 -0.95907 D40 1.12799 0.00042 -0.00072 0.00410 0.00338 1.13136 D41 1.05518 -0.00033 0.00206 -0.00378 -0.00172 1.05346 D42 -3.07102 -0.00039 -0.00545 -0.00477 -0.01015 -3.08117 D43 -0.99353 0.00032 0.00004 0.00274 0.00279 -0.99074 D44 3.09828 -0.00059 0.00150 -0.01285 -0.01135 3.08693 D45 -1.16036 -0.00019 0.00090 -0.00633 -0.00544 -1.16580 D46 0.96074 -0.00027 0.00062 -0.00469 -0.00406 0.95668 D47 1.08357 0.00011 -0.00073 -0.00478 -0.00550 1.07807 D48 3.10811 0.00051 -0.00132 0.00174 0.00042 3.10853 D49 -1.05397 0.00043 -0.00161 0.00339 0.00179 -1.05218 D50 -1.02781 -0.00018 0.00092 -0.00762 -0.00670 -1.03451 D51 0.99673 0.00022 0.00032 -0.00110 -0.00078 0.99594 D52 3.11783 0.00014 0.00003 0.00054 0.00059 3.11842 D53 -0.00042 0.00000 0.00000 0.00019 0.00019 -0.00023 D54 -2.12947 -0.00008 0.00810 -0.00203 0.00604 -2.12344 D55 2.14093 -0.00050 0.00435 -0.00900 -0.00467 2.13626 D56 2.12821 0.00008 -0.00808 0.00260 -0.00544 2.12277 D57 -0.00084 0.00000 0.00002 0.00038 0.00040 -0.00044 D58 -2.01363 -0.00042 -0.00374 -0.00658 -0.01030 -2.02393 D59 -2.14223 0.00051 -0.00431 0.00956 0.00526 -2.13697 D60 2.01191 0.00043 0.00379 0.00733 0.01110 2.02301 D61 -0.00088 0.00000 0.00003 0.00037 0.00040 -0.00048 D62 -1.89783 0.00015 -0.00199 0.00995 0.00793 -1.88991 D63 2.27666 -0.00018 -0.00210 0.00556 0.00335 2.28001 D64 0.19415 -0.00003 -0.00039 0.00621 0.00581 0.19997 D65 1.89909 -0.00016 0.00194 -0.01047 -0.00850 1.89059 D66 -0.19271 0.00002 0.00033 -0.00682 -0.00648 -0.19918 D67 -2.27524 0.00017 0.00205 -0.00617 -0.00401 -2.27925 D68 0.00007 0.00000 -0.00001 -0.00004 -0.00005 0.00002 D69 2.11237 -0.00036 0.00002 -0.00788 -0.00787 2.10450 D70 -2.09623 -0.00033 0.00179 -0.00727 -0.00548 -2.10170 D71 -2.11200 0.00036 -0.00005 0.00767 0.00763 -2.10437 D72 0.00030 0.00000 -0.00002 -0.00017 -0.00018 0.00011 D73 2.07489 0.00003 0.00175 0.00044 0.00220 2.07710 D74 2.09647 0.00033 -0.00181 0.00711 0.00530 2.10177 D75 -2.07442 -0.00004 -0.00178 -0.00073 -0.00252 -2.07693 D76 0.00018 0.00000 -0.00001 -0.00012 -0.00013 0.00005 D77 0.32160 0.00026 -0.00015 0.01217 0.01206 0.33367 D78 -1.77919 -0.00102 -0.00311 0.00095 -0.00220 -1.78139 D79 2.37508 0.00137 0.00472 0.02232 0.02713 2.40221 D80 -0.32221 -0.00025 0.00018 -0.01192 -0.01179 -0.33400 D81 1.77851 0.00103 0.00313 -0.00069 0.00249 1.78100 D82 -2.37581 -0.00136 -0.00469 -0.02201 -0.02679 -2.40260 Item Value Threshold Converged? Maximum Force 0.005126 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.059911 0.001800 NO RMS Displacement 0.009028 0.001200 NO Predicted change in Energy=-3.431921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417003 -0.261509 -0.007325 2 6 0 -0.193509 -0.886291 0.632760 3 6 0 -0.193867 1.703682 0.630296 4 6 0 -1.417170 1.077352 -0.008620 5 1 0 -2.222214 -0.871174 -0.410529 6 1 0 -2.222549 1.686030 -0.412980 7 6 0 1.028938 -0.367923 -0.166324 8 1 0 1.002105 -0.776971 -1.179774 9 6 0 1.028825 1.184128 -0.167625 10 1 0 1.002380 1.591482 -1.181777 11 1 0 -0.219421 2.796180 0.604336 12 1 0 -0.218748 -1.978843 0.608860 13 6 0 -0.094500 1.187502 2.092349 14 1 0 0.815592 1.587460 2.549439 15 1 0 -0.938260 1.580105 2.667700 16 6 0 -0.094303 -0.367316 2.093816 17 1 0 0.815845 -0.766191 2.551766 18 1 0 -0.937991 -0.759050 2.669866 19 8 0 2.285829 1.555384 0.403464 20 8 0 2.286231 -0.738023 0.404772 21 6 0 2.888452 0.409108 0.968873 22 1 0 2.765012 0.409776 2.063000 23 1 0 3.955760 0.409090 0.721680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515585 0.000000 3 C 2.400957 2.589974 0.000000 4 C 1.338862 2.400960 1.515577 0.000000 5 H 1.087488 2.281299 3.439097 2.146248 0.000000 6 H 2.146246 3.439101 2.281290 1.087488 2.557205 7 C 2.453412 1.549716 2.534048 2.845547 3.298923 8 H 2.737229 2.174103 3.295503 3.265426 3.316150 9 C 2.845634 2.534039 1.549707 2.453482 3.853897 10 H 3.265934 3.295763 2.174214 2.737673 4.130073 11 H 3.340328 3.682672 1.093105 2.182816 4.300072 12 H 2.182828 1.093105 3.682672 3.340334 2.505986 13 C 2.873548 2.537877 1.553678 2.485087 3.876817 14 H 3.865256 3.288068 2.171549 3.433526 4.902505 15 H 3.282757 3.283100 2.172649 2.764923 4.139178 16 C 2.485060 1.553661 2.537881 2.873549 3.324699 17 H 3.433549 2.171590 3.288136 3.865305 4.244528 18 H 2.764842 2.172612 3.283080 3.282723 3.339257 19 O 4.144974 3.487331 2.494462 3.756399 5.183939 20 O 3.756439 2.494609 3.487645 4.145077 4.583506 21 C 4.465381 3.359988 3.360245 4.465471 5.446171 22 H 4.714458 3.532453 3.532959 4.714649 5.712408 23 H 5.463308 4.347684 4.347841 5.463359 6.410018 6 7 8 9 10 6 H 0.000000 7 C 3.853794 0.000000 8 H 4.129496 1.093216 0.000000 9 C 3.299020 1.552051 2.207049 0.000000 10 H 3.316648 2.207060 2.368453 1.093224 0.000000 11 H 2.505970 3.487673 4.176431 2.180081 2.476751 12 H 4.300079 2.180068 2.476730 3.487657 4.176692 13 C 3.324725 2.963623 3.970955 2.523758 3.476528 14 H 4.244519 3.353268 4.419542 2.755102 3.735890 15 H 3.339342 3.961864 4.911606 3.473513 4.310996 16 C 3.876815 2.523867 3.476539 2.963530 3.971034 17 H 4.902545 2.755366 3.736202 3.353236 4.419588 18 H 4.139136 3.473581 4.310919 3.961775 4.911740 19 O 4.583571 2.367180 3.097494 1.429698 2.039983 20 O 5.183999 1.429654 2.039922 2.367144 3.097096 21 C 5.446318 2.313059 3.095444 2.313114 3.095249 22 H 5.712711 2.930640 3.877085 2.930811 3.877096 23 H 6.410111 3.155722 3.707606 3.155709 3.707243 11 12 13 14 15 11 H 0.000000 12 H 4.775026 0.000000 13 C 2.194911 3.498845 0.000000 14 H 2.513102 4.189777 1.094150 0.000000 15 H 2.500608 4.174043 1.094119 1.757850 0.000000 16 C 3.498845 2.194903 1.554819 2.203781 2.198649 17 H 4.189839 2.513124 2.203794 2.353652 2.931796 18 H 4.174017 2.500591 2.198651 2.931836 2.339156 19 O 2.802892 4.336572 2.941706 2.601507 3.939813 20 O 4.336901 2.802892 3.496204 3.488588 4.570766 21 C 3.935718 3.935303 3.281173 2.860673 4.347525 22 H 4.090167 4.089358 2.963533 2.328906 3.930593 23 H 4.810832 4.810558 4.346178 3.819675 5.395341 16 17 18 19 20 16 C 0.000000 17 H 1.094161 0.000000 18 H 1.094120 1.757822 0.000000 19 O 3.495582 3.487946 4.570142 0.000000 20 O 2.942318 2.602386 3.940394 2.293407 0.000000 21 C 3.281030 2.860521 4.347371 1.413078 1.413078 22 H 2.963192 2.328314 3.930226 2.072702 2.072774 23 H 4.346098 3.819629 5.395255 2.050346 2.050274 21 22 23 21 C 0.000000 22 H 1.101068 0.000000 23 H 1.095559 1.793605 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 2.020020 0.669852 -0.665685 2 6 0 0.795888 1.295020 -0.027199 3 6 0 0.796160 -1.294954 -0.028266 4 6 0 2.020143 -0.669010 -0.666258 5 1 0 2.825667 1.279272 -1.068388 6 1 0 2.825917 -1.277933 -1.069460 7 6 0 -0.425752 0.776262 -0.827263 8 1 0 -0.397861 1.184762 -1.840906 9 6 0 -0.425691 -0.775789 -0.827728 10 1 0 -0.398215 -1.183691 -1.841632 11 1 0 0.821703 -2.387467 -0.053612 12 1 0 0.821189 2.387558 -0.051662 13 6 0 0.695303 -0.777983 1.433405 14 1 0 -0.215273 -1.177664 1.889772 15 1 0 1.538456 -1.170304 2.009837 16 6 0 0.695158 0.776836 1.434034 17 1 0 -0.215448 1.175988 1.890830 18 1 0 1.538265 1.168852 2.010742 19 8 0 -1.683296 -1.146695 -0.257735 20 8 0 -1.683621 1.146712 -0.257663 21 6 0 -2.286462 -0.000094 0.306435 22 1 0 -2.164151 -0.000177 1.400688 23 1 0 -3.353515 -0.000174 0.058141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115449 1.1830611 1.0837801 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 677.1266870595 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\exoproduct631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 0.000782 0.000028 Ang= 0.09 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) = -500.584850323 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 -0.000022882 -0.001082344 0.000237567 2 6 -0.001124539 0.000598213 -0.000410071 3 6 -0.001124524 -0.000601187 -0.000404453 4 6 -0.000025399 0.001080046 0.000235574 5 1 0.000190386 0.000437016 0.000045741 6 1 0.000190933 -0.000437035 0.000046282 7 6 0.000803317 -0.001250700 0.000966215 8 1 0.000143834 -0.000283194 -0.000627892 9 6 0.000819965 0.001261380 0.000978161 10 1 0.000137111 0.000282855 -0.000623686 11 1 0.000151835 0.000608669 0.000171968 12 1 0.000150464 -0.000609174 0.000172862 13 6 -0.000146624 -0.000264320 -0.000120517 14 1 0.000333079 0.000116252 0.000196391 15 1 -0.000318670 -0.000007381 0.000062748 16 6 -0.000141285 0.000263660 -0.000114000 17 1 0.000331753 -0.000114322 0.000191495 18 1 -0.000319394 0.000008611 0.000063774 19 8 -0.000559674 -0.001250876 -0.000670900 20 8 -0.000557707 0.001245829 -0.000647016 21 6 0.000290913 -0.000001948 -0.000575987 22 1 -0.000037544 -0.000003202 0.000817977 23 1 0.000834653 0.000003152 0.000007768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261380 RMS 0.000562338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000840923 RMS 0.000283176 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= -3.50D-04 DEPred=-3.43D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.52D-02 DXNew= 8.4853D-01 2.5551D-01 Trust test= 1.02D+00 RLast= 8.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01127 0.01279 0.01608 Eigenvalues --- 0.01830 0.01970 0.02800 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04466 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05546 0.06555 0.06885 Eigenvalues --- 0.07449 0.07644 0.07760 0.07798 0.08197 Eigenvalues --- 0.08459 0.08763 0.08871 0.10193 0.10268 Eigenvalues --- 0.11829 0.12032 0.12237 0.14969 0.15985 Eigenvalues --- 0.16309 0.19024 0.20794 0.23675 0.24196 Eigenvalues --- 0.25473 0.25788 0.27284 0.27769 0.27801 Eigenvalues --- 0.30061 0.32627 0.32901 0.32937 0.32945 Eigenvalues --- 0.33112 0.33158 0.33253 0.33287 0.33751 Eigenvalues --- 0.34291 0.35728 0.36093 0.36218 0.36763 Eigenvalues --- 0.38185 0.39330 0.51236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.66188086D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02701 -0.02701 Iteration 1 RMS(Cart)= 0.00490041 RMS(Int)= 0.00000788 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86404 -0.00030 -0.00016 -0.00114 -0.00130 2.86274 R2 2.53008 0.00054 0.00012 0.00130 0.00142 2.53150 R3 2.05505 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R4 2.92854 0.00084 -0.00002 0.00299 0.00297 2.93151 R5 2.06567 0.00060 -0.00002 0.00160 0.00158 2.06725 R6 2.93599 0.00016 0.00012 0.00074 0.00086 2.93685 R7 2.86402 -0.00030 -0.00016 -0.00113 -0.00130 2.86273 R8 2.92852 0.00084 -0.00002 0.00300 0.00298 2.93150 R9 2.06567 0.00060 -0.00002 0.00160 0.00158 2.06725 R10 2.93603 0.00016 0.00012 0.00073 0.00085 2.93687 R11 2.05506 -0.00040 0.00003 -0.00093 -0.00090 2.05415 R12 2.06588 0.00068 -0.00001 0.00188 0.00187 2.06775 R13 2.93295 0.00082 0.00013 0.00303 0.00316 2.93611 R14 2.70165 -0.00041 -0.00040 -0.00194 -0.00234 2.69932 R15 2.06589 0.00068 -0.00001 0.00187 0.00186 2.06775 R16 2.70174 -0.00042 -0.00040 -0.00198 -0.00239 2.69935 R17 2.06764 0.00040 -0.00006 0.00097 0.00091 2.06856 R18 2.06759 0.00028 -0.00004 0.00063 0.00059 2.06818 R19 2.93818 -0.00005 0.00007 -0.00017 -0.00010 2.93808 R20 2.06766 0.00040 -0.00006 0.00096 0.00090 2.06857 R21 2.06759 0.00028 -0.00004 0.00063 0.00060 2.06818 R22 2.67033 -0.00014 -0.00041 -0.00139 -0.00180 2.66853 R23 2.67033 -0.00015 -0.00041 -0.00140 -0.00181 2.66852 R24 2.08072 0.00082 0.00020 0.00281 0.00300 2.08372 R25 2.07031 0.00081 0.00012 0.00258 0.00269 2.07300 A1 1.99626 0.00005 0.00006 0.00038 0.00044 1.99671 A2 2.12141 0.00024 0.00023 0.00225 0.00248 2.12389 A3 2.16538 -0.00029 -0.00030 -0.00261 -0.00291 2.16247 A4 1.85577 0.00005 -0.00013 0.00010 -0.00003 1.85574 A5 1.96509 0.00014 0.00009 0.00202 0.00211 1.96720 A6 1.88705 -0.00026 0.00002 -0.00167 -0.00165 1.88540 A7 1.91906 -0.00010 0.00003 -0.00032 -0.00029 1.91877 A8 1.89948 0.00022 -0.00002 0.00137 0.00135 1.90083 A9 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93324 A10 1.85586 0.00005 -0.00013 0.00006 -0.00008 1.85579 A11 1.96508 0.00014 0.00009 0.00203 0.00211 1.96720 A12 1.88707 -0.00026 0.00002 -0.00169 -0.00167 1.88540 A13 1.91908 -0.00011 0.00003 -0.00033 -0.00030 1.91879 A14 1.89935 0.00022 -0.00002 0.00145 0.00143 1.90078 A15 1.93466 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A16 1.99627 0.00005 0.00006 0.00038 0.00044 1.99671 A17 2.16538 -0.00029 -0.00030 -0.00261 -0.00290 2.16247 A18 2.12141 0.00024 0.00023 0.00225 0.00248 2.12389 A19 1.91080 -0.00011 -0.00005 -0.00086 -0.00091 1.90990 A20 1.91226 -0.00015 0.00004 -0.00048 -0.00045 1.91181 A21 1.98357 0.00070 -0.00010 0.00572 0.00562 1.98919 A22 1.95346 0.00017 -0.00017 -0.00117 -0.00134 1.95211 A23 1.87029 -0.00020 0.00035 -0.00150 -0.00115 1.86914 A24 1.83307 -0.00041 -0.00007 -0.00171 -0.00179 1.83128 A25 1.91228 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A26 1.91095 -0.00011 -0.00005 -0.00093 -0.00098 1.90997 A27 1.98335 0.00070 -0.00009 0.00582 0.00573 1.98908 A28 1.95346 0.00017 -0.00017 -0.00119 -0.00136 1.95210 A29 1.83307 -0.00041 -0.00007 -0.00171 -0.00178 1.83129 A30 1.87032 -0.00020 0.00035 -0.00150 -0.00115 1.86917 A31 1.90168 0.00002 -0.00012 0.00081 0.00069 1.90236 A32 1.90319 -0.00006 0.00013 -0.00096 -0.00083 1.90236 A33 1.91041 0.00009 0.00003 0.00037 0.00040 1.91081 A34 1.86565 0.00006 0.00013 0.00102 0.00116 1.86681 A35 1.94447 -0.00007 -0.00011 0.00032 0.00021 1.94468 A36 1.93738 -0.00005 -0.00005 -0.00155 -0.00159 1.93579 A37 1.91043 0.00009 0.00003 0.00036 0.00039 1.91082 A38 1.90174 0.00002 -0.00013 0.00077 0.00064 1.90238 A39 1.90316 -0.00006 0.00013 -0.00093 -0.00081 1.90236 A40 1.94448 -0.00007 -0.00011 0.00031 0.00020 1.94468 A41 1.93739 -0.00005 -0.00005 -0.00154 -0.00159 1.93580 A42 1.86560 0.00006 0.00013 0.00105 0.00118 1.86678 A43 1.90089 0.00084 -0.00005 0.00366 0.00361 1.90450 A44 1.90087 0.00084 -0.00005 0.00368 0.00363 1.90449 A45 1.89341 -0.00082 0.00014 -0.00298 -0.00284 1.89056 A46 1.92762 0.00015 0.00016 0.00038 0.00054 1.92816 A47 1.90202 0.00033 0.00019 0.00259 0.00277 1.90479 A48 1.92772 0.00014 0.00016 0.00033 0.00049 1.92822 A49 1.90191 0.00033 0.00019 0.00263 0.00282 1.90474 A50 1.91073 -0.00014 -0.00082 -0.00287 -0.00369 1.90704 D1 -1.02877 -0.00012 -0.00001 -0.00033 -0.00034 -1.02911 D2 -3.13132 -0.00011 -0.00002 -0.00118 -0.00120 -3.13252 D3 1.00855 0.00004 -0.00009 0.00050 0.00040 1.00895 D4 2.12921 -0.00009 0.00015 -0.00150 -0.00135 2.12786 D5 0.02665 -0.00008 0.00014 -0.00235 -0.00221 0.02444 D6 -2.11666 0.00007 0.00006 -0.00067 -0.00061 -2.11727 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 -3.12471 0.00002 0.00016 -0.00127 -0.00111 -3.12582 D9 3.12470 -0.00002 -0.00015 0.00129 0.00113 3.12583 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -1.17257 -0.00005 0.00021 0.00202 0.00222 -1.17034 D12 0.97587 -0.00001 -0.00002 -0.00032 -0.00033 0.97553 D13 3.02018 -0.00018 -0.00014 0.00077 0.00063 3.02081 D14 0.95946 0.00009 0.00025 0.00434 0.00459 0.96404 D15 3.10789 0.00013 0.00002 0.00201 0.00203 3.10992 D16 -1.13098 -0.00004 -0.00010 0.00309 0.00299 -1.12799 D17 3.08164 0.00011 0.00026 0.00323 0.00350 3.08514 D18 -1.05311 0.00016 0.00004 0.00090 0.00094 -1.05217 D19 0.99120 -0.00002 -0.00009 0.00199 0.00190 0.99311 D20 -0.95672 -0.00005 0.00011 -0.00040 -0.00029 -0.95700 D21 -3.08703 -0.00004 0.00031 -0.00149 -0.00118 -3.08821 D22 1.16575 -0.00009 0.00015 -0.00266 -0.00250 1.16325 D23 1.05209 0.00000 -0.00005 -0.00045 -0.00049 1.05160 D24 -1.07822 0.00000 0.00015 -0.00154 -0.00139 -1.07961 D25 -3.10862 -0.00005 -0.00001 -0.00270 -0.00271 -3.11134 D26 -3.11846 -0.00002 -0.00002 -0.00086 -0.00087 -3.11933 D27 1.03442 -0.00001 0.00018 -0.00195 -0.00177 1.03265 D28 -0.99599 -0.00006 0.00002 -0.00312 -0.00309 -0.99908 D29 1.02874 0.00012 0.00001 0.00033 0.00034 1.02908 D30 -2.12930 0.00009 -0.00014 0.00154 0.00140 -2.12790 D31 3.13139 0.00010 0.00002 0.00114 0.00115 3.13254 D32 -0.02665 0.00008 -0.00014 0.00236 0.00222 -0.02443 D33 -1.00848 -0.00004 0.00009 -0.00055 -0.00046 -1.00894 D34 2.11666 -0.00007 -0.00006 0.00067 0.00061 2.11727 D35 -0.97553 0.00001 0.00001 0.00012 0.00013 -0.97540 D36 1.17302 0.00005 -0.00022 -0.00229 -0.00251 1.17051 D37 -3.01973 0.00018 0.00013 -0.00103 -0.00090 -3.02063 D38 -3.10762 -0.00013 -0.00003 -0.00217 -0.00220 -3.10982 D39 -0.95907 -0.00009 -0.00026 -0.00458 -0.00484 -0.96391 D40 1.13136 0.00004 0.00009 -0.00332 -0.00323 1.12813 D41 1.05346 -0.00015 -0.00005 -0.00111 -0.00115 1.05231 D42 -3.08117 -0.00011 -0.00027 -0.00352 -0.00379 -3.08496 D43 -0.99074 0.00002 0.00008 -0.00225 -0.00218 -0.99292 D44 3.08693 0.00004 -0.00031 0.00155 0.00125 3.08818 D45 -1.16580 0.00009 -0.00015 0.00269 0.00255 -1.16325 D46 0.95668 0.00005 -0.00011 0.00042 0.00031 0.95699 D47 1.07807 0.00000 -0.00015 0.00163 0.00148 1.07955 D48 3.10853 0.00005 0.00001 0.00277 0.00278 3.11131 D49 -1.05218 0.00000 0.00005 0.00050 0.00054 -1.05164 D50 -1.03451 0.00001 -0.00018 0.00200 0.00183 -1.03269 D51 0.99594 0.00006 -0.00002 0.00315 0.00313 0.99907 D52 3.11842 0.00002 0.00002 0.00087 0.00089 3.11931 D53 -0.00023 0.00000 0.00001 0.00014 0.00014 -0.00009 D54 -2.12344 0.00013 0.00016 0.00244 0.00261 -2.12083 D55 2.13626 0.00052 -0.00013 0.00580 0.00567 2.14193 D56 2.12277 -0.00013 -0.00015 -0.00206 -0.00221 2.12056 D57 -0.00044 0.00000 0.00001 0.00025 0.00026 -0.00018 D58 -2.02393 0.00039 -0.00028 0.00360 0.00332 -2.02061 D59 -2.13697 -0.00052 0.00014 -0.00541 -0.00526 -2.14223 D60 2.02301 -0.00039 0.00030 -0.00310 -0.00280 2.02022 D61 -0.00048 0.00000 0.00001 0.00025 0.00026 -0.00021 D62 -1.88991 0.00005 0.00021 -0.00284 -0.00263 -1.89253 D63 2.28001 -0.00011 0.00009 -0.00429 -0.00420 2.27581 D64 0.19997 0.00000 0.00016 -0.00136 -0.00121 0.19876 D65 1.89059 -0.00006 -0.00023 0.00247 0.00225 1.89284 D66 -0.19918 0.00000 -0.00017 0.00095 0.00078 -0.19841 D67 -2.27925 0.00010 -0.00011 0.00390 0.00379 -2.27546 D68 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D69 2.10450 0.00005 -0.00021 0.00140 0.00118 2.10568 D70 -2.10170 0.00005 -0.00015 0.00190 0.00175 -2.09996 D71 -2.10437 -0.00005 0.00021 -0.00147 -0.00126 -2.10563 D72 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00004 D73 2.07710 0.00000 0.00006 0.00044 0.00049 2.07759 D74 2.10177 -0.00005 0.00014 -0.00194 -0.00180 2.09997 D75 -2.07693 0.00000 -0.00007 -0.00054 -0.00061 -2.07754 D76 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D77 0.33367 -0.00016 0.00033 -0.00245 -0.00213 0.33154 D78 -1.78139 0.00009 -0.00006 -0.00120 -0.00126 -1.78265 D79 2.40221 -0.00004 0.00073 0.00047 0.00120 2.40341 D80 -0.33400 0.00016 -0.00032 0.00263 0.00231 -0.33169 D81 1.78100 -0.00009 0.00007 0.00140 0.00147 1.78247 D82 -2.40260 0.00004 -0.00072 -0.00027 -0.00099 -2.40359 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.028225 0.001800 NO RMS Displacement 0.004897 0.001200 NO Predicted change in Energy=-3.142316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416349 -0.261846 -0.006954 2 6 0 -0.194572 -0.887003 0.634408 3 6 0 -0.194849 1.704370 0.632003 4 6 0 -1.416490 1.077767 -0.008196 5 1 0 -2.221785 -0.868593 -0.412818 6 1 0 -2.222057 1.683590 -0.415176 7 6 0 1.030391 -0.368787 -0.163975 8 1 0 1.002518 -0.776887 -1.178845 9 6 0 1.030262 1.184936 -0.165349 10 1 0 1.002508 1.591226 -1.180951 11 1 0 -0.219296 2.797770 0.607917 12 1 0 -0.218776 -1.980452 0.612334 13 6 0 -0.099795 1.187428 2.094551 14 1 0 0.808703 1.587744 2.555638 15 1 0 -0.947026 1.578521 2.666417 16 6 0 -0.099638 -0.367338 2.095987 17 1 0 0.808925 -0.766619 2.557853 18 1 0 -0.946792 -0.757552 2.668569 19 8 0 2.289202 1.553440 0.400073 20 8 0 2.289499 -0.736067 0.401826 21 6 0 2.896452 0.409191 0.962245 22 1 0 2.779948 0.410049 2.058730 23 1 0 3.964450 0.409102 0.711739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514895 0.000000 3 C 2.401319 2.591374 0.000000 4 C 1.339613 2.401321 1.514890 0.000000 5 H 1.087012 2.281800 3.438060 2.144886 0.000000 6 H 2.144885 3.438062 2.281795 1.087011 2.552184 7 C 2.454105 1.551290 2.536291 2.846754 3.299754 8 H 2.736698 2.175555 3.296891 3.265235 3.315319 9 C 2.846783 2.536289 1.551283 2.454135 3.854093 10 H 3.265427 3.296991 2.175607 2.736885 4.127566 11 H 3.342492 3.684952 1.093939 2.184326 4.300475 12 H 2.184332 1.093940 3.684952 3.342496 2.509824 13 C 2.872287 2.538555 1.554127 2.483396 3.875172 14 H 3.865063 3.289689 2.172807 3.432900 4.901956 15 H 3.279348 3.282386 2.172660 2.761287 4.134618 16 C 2.483389 1.554116 2.538560 2.872284 3.323984 17 H 3.432910 2.172818 3.289718 3.865079 4.245055 18 H 2.761274 2.172649 3.282389 3.279342 3.336598 19 O 4.146329 3.489959 2.499416 3.758337 5.184210 20 O 3.758363 2.499497 3.490085 4.146379 4.586163 21 C 4.471006 3.367793 3.367891 4.471042 5.451595 22 H 4.725188 3.543841 3.544042 4.725264 5.723706 23 H 5.469889 4.356987 4.357045 5.469911 6.416123 6 7 8 9 10 6 H 0.000000 7 C 3.854059 0.000000 8 H 4.127351 1.094204 0.000000 9 C 3.299796 1.553723 2.208323 0.000000 10 H 3.315533 2.208318 2.368115 1.094208 0.000000 11 H 2.509815 3.490648 4.178938 2.181873 2.479637 12 H 4.300479 2.181866 2.479607 3.490640 4.179030 13 C 3.323989 2.966490 3.973505 2.526694 3.479516 14 H 4.245048 3.357596 4.424410 2.759549 3.741613 15 H 3.336609 3.964001 4.912709 3.476130 4.313129 16 C 3.875166 2.526736 3.479512 2.966457 3.973540 17 H 4.901967 2.759649 3.741723 3.357586 4.424428 18 H 4.134605 3.476162 4.313094 3.963975 4.912773 19 O 4.586178 2.365948 3.094990 1.428435 2.038786 20 O 5.184242 1.428418 2.038750 2.365928 3.094805 21 C 5.451653 2.314262 3.094840 2.314285 3.094757 22 H 5.723825 2.933932 3.879429 2.934004 3.879434 23 H 6.416161 3.159223 3.708627 3.159218 3.708476 11 12 13 14 15 11 H 0.000000 12 H 4.778225 0.000000 13 C 2.194895 3.499512 0.000000 14 H 2.512879 4.190962 1.094633 0.000000 15 H 2.500717 4.173235 1.094434 1.759245 0.000000 16 C 3.499512 2.194894 1.554766 2.204247 2.197686 17 H 4.190985 2.512888 2.204250 2.354363 2.931694 18 H 4.173231 2.500719 2.197692 2.931711 2.336074 19 O 2.807867 4.338594 2.951698 2.615246 3.950964 20 O 4.338724 2.807891 3.503409 3.497393 4.578295 21 C 3.941922 3.941761 3.296250 2.878643 4.363927 22 H 4.098968 4.098646 2.983039 2.349402 3.952840 23 H 4.818739 4.818634 4.363031 3.840299 5.413955 16 17 18 19 20 16 C 0.000000 17 H 1.094638 0.000000 18 H 1.094435 1.759228 0.000000 19 O 3.503151 3.497128 4.578036 0.000000 20 O 2.951968 2.615623 3.951224 2.289508 0.000000 21 C 3.296198 2.878587 4.363870 1.412125 1.412118 22 H 2.982907 2.349170 3.952694 2.073480 2.073513 23 H 4.363005 3.840285 5.413923 2.052584 2.052540 21 22 23 21 C 0.000000 22 H 1.102658 0.000000 23 H 1.096983 1.793720 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 2.017645 0.669980 -0.672205 2 6 0 0.797439 1.295701 -0.028406 3 6 0 0.797543 -1.295673 -0.028859 4 6 0 2.017695 -0.669633 -0.672438 5 1 0 2.822150 1.276367 -1.080444 6 1 0 2.822252 -1.275817 -1.080879 7 6 0 -0.429456 0.776965 -0.823478 8 1 0 -0.403974 1.184298 -1.838719 9 6 0 -0.429431 -0.776758 -0.823681 10 1 0 -0.404121 -1.183816 -1.839040 11 1 0 0.821862 -2.389093 -0.052179 12 1 0 0.821661 2.389132 -0.051362 13 6 0 0.706006 -0.777623 1.433521 14 1 0 -0.201417 -1.177531 1.897073 15 1 0 1.554572 -1.168340 2.003663 16 6 0 0.705953 0.777144 1.433786 17 1 0 -0.201482 1.176833 1.897514 18 1 0 1.554494 1.167733 2.004055 19 8 0 -1.687043 -1.144753 -0.254985 20 8 0 -1.687188 1.144754 -0.254957 21 6 0 -2.292879 -0.000041 0.307770 22 1 0 -2.173764 -0.000080 1.403975 23 1 0 -3.361471 -0.000070 0.059808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115880 1.1797032 1.0812314 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 676.7335546171 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\exoproduct631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000099 -0.001533 0.000018 Ang= 0.18 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. DSYEVD-2 returned Info= 18191 IAlg= 4 N= 189 NDim= 189 NE2= 3407099 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876139 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 0.000077542 0.000004856 0.000006318 2 6 -0.000166887 0.000129376 -0.000055631 3 6 -0.000168892 -0.000131088 -0.000051782 4 6 0.000077325 -0.000006211 0.000004521 5 1 0.000061194 0.000055048 0.000022459 6 1 0.000061186 -0.000055089 0.000022068 7 6 0.000171435 -0.000353142 0.000051345 8 1 0.000000101 -0.000107851 -0.000046141 9 6 0.000178166 0.000356741 0.000057504 10 1 -0.000002520 0.000109796 -0.000043993 11 1 0.000029136 0.000069831 0.000037908 12 1 0.000028116 -0.000069809 0.000038496 13 6 0.000081174 -0.000175776 -0.000146420 14 1 0.000136680 0.000010029 0.000081152 15 1 -0.000027919 0.000073182 0.000015093 16 6 0.000084213 0.000175045 -0.000142264 17 1 0.000136628 -0.000009163 0.000079009 18 1 -0.000028511 -0.000071983 0.000014764 19 8 -0.000259779 0.000253774 -0.000148440 20 8 -0.000261216 -0.000258906 -0.000136577 21 6 0.000056994 0.000001331 0.000600546 22 1 -0.000147696 -0.000001881 0.000007904 23 1 -0.000116473 0.000001888 -0.000267839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600546 RMS 0.000144594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325997 RMS 0.000089707 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= -2.58D-05 DEPred=-3.14D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 2.57D-02 DXNew= 8.4853D-01 7.6984D-02 Trust test= 8.22D-01 RLast= 2.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01122 0.01284 0.01609 Eigenvalues --- 0.01827 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04927 0.04932 Eigenvalues --- 0.05187 0.05198 0.05733 0.06549 0.06888 Eigenvalues --- 0.07445 0.07644 0.07762 0.07814 0.08132 Eigenvalues --- 0.08173 0.08873 0.09511 0.10261 0.10290 Eigenvalues --- 0.11818 0.11996 0.12223 0.14568 0.15987 Eigenvalues --- 0.16330 0.19028 0.21072 0.23977 0.24209 Eigenvalues --- 0.25488 0.25790 0.27744 0.27803 0.28327 Eigenvalues --- 0.30255 0.32561 0.32901 0.32941 0.32949 Eigenvalues --- 0.33054 0.33148 0.33158 0.33287 0.33480 Eigenvalues --- 0.33883 0.35266 0.36085 0.36218 0.36239 Eigenvalues --- 0.38311 0.39334 0.51065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.85841765D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84305 0.16957 -0.01262 Iteration 1 RMS(Cart)= 0.00206495 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86274 -0.00009 0.00013 -0.00054 -0.00041 2.86232 R2 2.53150 0.00002 -0.00017 -0.00001 -0.00017 2.53133 R3 2.05415 -0.00008 0.00016 -0.00040 -0.00025 2.05391 R4 2.93151 -0.00022 -0.00048 0.00021 -0.00026 2.93125 R5 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R6 2.93685 -0.00003 -0.00008 -0.00003 -0.00011 2.93675 R7 2.86273 -0.00009 0.00013 -0.00053 -0.00041 2.86232 R8 2.93150 -0.00021 -0.00048 0.00022 -0.00026 2.93124 R9 2.06725 0.00007 -0.00026 0.00051 0.00025 2.06750 R10 2.93687 -0.00004 -0.00008 -0.00004 -0.00011 2.93676 R11 2.05415 -0.00008 0.00016 -0.00040 -0.00025 2.05391 R12 2.06775 0.00008 -0.00030 0.00060 0.00031 2.06805 R13 2.93611 0.00033 -0.00044 0.00216 0.00172 2.93784 R14 2.69932 -0.00031 0.00018 -0.00077 -0.00059 2.69873 R15 2.06775 0.00008 -0.00030 0.00060 0.00030 2.06805 R16 2.69935 -0.00031 0.00019 -0.00079 -0.00061 2.69875 R17 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R18 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R19 2.93808 -0.00009 0.00005 -0.00035 -0.00030 2.93779 R20 2.06857 0.00015 -0.00017 0.00061 0.00044 2.06901 R21 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R22 2.66853 0.00023 0.00009 0.00035 0.00044 2.66897 R23 2.66852 0.00023 0.00009 0.00035 0.00044 2.66896 R24 2.08372 0.00002 -0.00038 0.00055 0.00017 2.08389 R25 2.07300 -0.00005 -0.00037 0.00036 -0.00001 2.07299 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.12389 0.00000 -0.00028 0.00041 0.00013 2.12402 A3 2.16247 -0.00002 0.00032 -0.00056 -0.00024 2.16224 A4 1.85574 0.00003 -0.00006 0.00050 0.00045 1.85619 A5 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A6 1.88540 0.00005 0.00027 0.00041 0.00068 1.88608 A7 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A8 1.90083 -0.00012 -0.00022 -0.00091 -0.00113 1.89970 A9 1.93324 0.00000 0.00023 -0.00061 -0.00038 1.93285 A10 1.85579 0.00003 -0.00005 0.00048 0.00043 1.85622 A11 1.96720 0.00003 -0.00029 0.00076 0.00047 1.96767 A12 1.88540 0.00005 0.00027 0.00041 0.00068 1.88608 A13 1.91879 0.00000 0.00006 -0.00017 -0.00011 1.91868 A14 1.90078 -0.00012 -0.00023 -0.00088 -0.00111 1.89967 A15 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A16 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A17 2.16247 -0.00002 0.00032 -0.00056 -0.00024 2.16223 A18 2.12389 0.00000 -0.00028 0.00041 0.00013 2.12402 A19 1.90990 0.00006 0.00012 0.00028 0.00040 1.91030 A20 1.91181 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A21 1.98919 -0.00018 -0.00093 -0.00034 -0.00127 1.98793 A22 1.95211 0.00000 0.00013 0.00083 0.00096 1.95308 A23 1.86914 0.00005 0.00034 -0.00001 0.00033 1.86947 A24 1.83128 0.00009 0.00025 -0.00040 -0.00015 1.83113 A25 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A26 1.90997 0.00006 0.00013 0.00024 0.00036 1.91034 A27 1.98908 -0.00018 -0.00094 -0.00027 -0.00122 1.98786 A28 1.95210 0.00000 0.00013 0.00083 0.00097 1.95307 A29 1.83129 0.00009 0.00025 -0.00040 -0.00015 1.83113 A30 1.86917 0.00005 0.00034 -0.00002 0.00032 1.86949 A31 1.90236 0.00002 -0.00017 0.00039 0.00022 1.90258 A32 1.90236 -0.00004 0.00019 -0.00052 -0.00033 1.90203 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.86681 0.00000 -0.00012 0.00008 -0.00004 1.86676 A35 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A36 1.93579 -0.00001 0.00023 0.00017 0.00039 1.93618 A37 1.91082 0.00003 -0.00005 0.00013 0.00008 1.91090 A38 1.90238 0.00002 -0.00016 0.00037 0.00021 1.90259 A39 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90203 A40 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A41 1.93580 -0.00001 0.00023 0.00016 0.00039 1.93618 A42 1.86678 0.00000 -0.00012 0.00009 -0.00003 1.86675 A43 1.90450 -0.00019 -0.00059 0.00035 -0.00024 1.90426 A44 1.90449 -0.00019 -0.00059 0.00036 -0.00024 1.90426 A45 1.89056 0.00017 0.00051 -0.00057 -0.00006 1.89050 A46 1.92816 -0.00003 -0.00001 0.00037 0.00036 1.92852 A47 1.90479 -0.00017 -0.00035 -0.00085 -0.00120 1.90359 A48 1.92822 -0.00003 0.00000 0.00033 0.00033 1.92855 A49 1.90474 -0.00016 -0.00035 -0.00082 -0.00118 1.90356 A50 1.90704 0.00022 0.00020 0.00149 0.00169 1.90873 D1 -1.02911 0.00001 0.00005 0.00001 0.00006 -1.02905 D2 -3.13252 -0.00003 0.00018 -0.00057 -0.00038 -3.13291 D3 1.00895 -0.00009 -0.00011 -0.00058 -0.00069 1.00826 D4 2.12786 0.00003 0.00028 -0.00050 -0.00022 2.12764 D5 0.02444 -0.00001 0.00041 -0.00108 -0.00067 0.02377 D6 -2.11727 -0.00006 0.00012 -0.00109 -0.00097 -2.11824 D7 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D8 -3.12582 0.00003 0.00025 -0.00054 -0.00030 -3.12612 D9 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12612 D10 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D11 -1.17034 -0.00006 -0.00025 -0.00132 -0.00158 -1.17192 D12 0.97553 -0.00003 0.00004 -0.00033 -0.00028 0.97525 D13 3.02081 -0.00005 -0.00017 -0.00128 -0.00145 3.01937 D14 0.96404 0.00000 -0.00060 -0.00019 -0.00079 0.96325 D15 3.10992 0.00003 -0.00031 0.00081 0.00050 3.11042 D16 -1.12799 0.00001 -0.00052 -0.00014 -0.00066 -1.12865 D17 3.08514 -0.00008 -0.00043 -0.00162 -0.00205 3.08309 D18 -1.05217 -0.00005 -0.00013 -0.00063 -0.00075 -1.05293 D19 0.99311 -0.00006 -0.00034 -0.00158 -0.00192 0.99119 D20 -0.95700 0.00008 0.00010 0.00056 0.00066 -0.95634 D21 -3.08821 0.00005 0.00033 0.00056 0.00089 -3.08732 D22 1.16325 0.00006 0.00046 0.00052 0.00099 1.16424 D23 1.05160 0.00008 0.00006 0.00090 0.00096 1.05256 D24 -1.07961 0.00006 0.00029 0.00090 0.00119 -1.07842 D25 -3.11134 0.00006 0.00042 0.00086 0.00129 -3.11005 D26 -3.11933 0.00000 0.00013 -0.00027 -0.00014 -3.11947 D27 1.03265 -0.00002 0.00036 -0.00028 0.00009 1.03274 D28 -0.99908 -0.00001 0.00050 -0.00031 0.00019 -0.99889 D29 1.02908 -0.00001 -0.00005 0.00001 -0.00004 1.02904 D30 -2.12790 -0.00003 -0.00029 0.00052 0.00024 -2.12766 D31 3.13254 0.00003 -0.00017 0.00056 0.00039 3.13293 D32 -0.02443 0.00001 -0.00041 0.00108 0.00066 -0.02377 D33 -1.00894 0.00009 0.00012 0.00058 0.00069 -1.00824 D34 2.11727 0.00006 -0.00012 0.00109 0.00097 2.11824 D35 -0.97540 0.00003 -0.00002 0.00025 0.00024 -0.97516 D36 1.17051 0.00006 0.00029 0.00121 0.00151 1.17202 D37 -3.02063 0.00005 0.00020 0.00117 0.00137 -3.01926 D38 -3.10982 -0.00003 0.00033 -0.00087 -0.00054 -3.11036 D39 -0.96391 0.00000 0.00064 0.00009 0.00073 -0.96317 D40 1.12813 -0.00001 0.00055 0.00005 0.00060 1.12873 D41 1.05231 0.00005 0.00016 0.00055 0.00071 1.05301 D42 -3.08496 0.00008 0.00047 0.00151 0.00197 -3.08299 D43 -0.99292 0.00006 0.00038 0.00146 0.00184 -0.99108 D44 3.08818 -0.00005 -0.00034 -0.00052 -0.00086 3.08732 D45 -1.16325 -0.00006 -0.00047 -0.00051 -0.00097 -1.16423 D46 0.95699 -0.00008 -0.00010 -0.00054 -0.00064 0.95635 D47 1.07955 -0.00006 -0.00030 -0.00085 -0.00115 1.07840 D48 3.11131 -0.00007 -0.00043 -0.00083 -0.00126 3.11004 D49 -1.05164 -0.00008 -0.00006 -0.00087 -0.00093 -1.05257 D50 -1.03269 0.00002 -0.00037 0.00031 -0.00006 -1.03274 D51 0.99907 0.00001 -0.00050 0.00033 -0.00017 0.99890 D52 3.11931 0.00000 -0.00013 0.00030 0.00016 3.11948 D53 -0.00009 0.00000 -0.00002 0.00005 0.00003 -0.00006 D54 -2.12083 -0.00006 -0.00033 -0.00056 -0.00089 -2.12172 D55 2.14193 -0.00017 -0.00095 -0.00071 -0.00165 2.14027 D56 2.12056 0.00007 0.00028 0.00072 0.00100 2.12156 D57 -0.00018 0.00000 -0.00004 0.00011 0.00008 -0.00011 D58 -2.02061 -0.00011 -0.00065 -0.00004 -0.00069 -2.02130 D59 -2.14223 0.00017 0.00089 0.00088 0.00177 -2.14045 D60 2.02022 0.00011 0.00058 0.00027 0.00085 2.02107 D61 -0.00021 0.00000 -0.00004 0.00012 0.00009 -0.00012 D62 -1.89253 0.00010 0.00051 0.00185 0.00236 -1.89018 D63 2.27581 0.00010 0.00070 0.00171 0.00242 2.27822 D64 0.19876 0.00003 0.00026 0.00096 0.00123 0.19998 D65 1.89284 -0.00010 -0.00046 -0.00202 -0.00248 1.89036 D66 -0.19841 -0.00003 -0.00020 -0.00117 -0.00137 -0.19978 D67 -2.27546 -0.00010 -0.00064 -0.00191 -0.00256 -2.27802 D68 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D69 2.10568 0.00004 -0.00028 0.00037 0.00009 2.10577 D70 -2.09996 0.00004 -0.00034 0.00043 0.00009 -2.09987 D71 -2.10563 -0.00004 0.00029 -0.00043 -0.00013 -2.10576 D72 0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00001 D73 2.07759 -0.00001 -0.00005 0.00002 -0.00003 2.07756 D74 2.09997 -0.00004 0.00035 -0.00047 -0.00012 2.09986 D75 -2.07754 0.00001 0.00006 -0.00008 -0.00001 -2.07756 D76 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D77 0.33154 0.00008 0.00049 0.00177 0.00225 0.33379 D78 -1.78265 0.00003 0.00017 0.00149 0.00166 -1.78099 D79 2.40341 -0.00011 0.00015 -0.00003 0.00012 2.40353 D80 -0.33169 -0.00008 -0.00051 -0.00168 -0.00219 -0.33388 D81 1.78247 -0.00003 -0.00020 -0.00139 -0.00159 1.78088 D82 -2.40359 0.00012 -0.00018 0.00014 -0.00005 -2.40363 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012500 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-3.919094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416743 -0.261791 -0.006759 2 6 0 -0.194754 -0.887033 0.633599 3 6 0 -0.195011 1.704392 0.631213 4 6 0 -1.416873 1.077730 -0.007997 5 1 0 -2.222390 -0.868241 -0.412300 6 1 0 -2.222640 1.683273 -0.414652 7 6 0 1.030015 -0.369251 -0.165092 8 1 0 1.002880 -0.778398 -1.179734 9 6 0 1.029885 1.185384 -0.166480 10 1 0 1.002789 1.592707 -1.181858 11 1 0 -0.219304 2.797941 0.607671 12 1 0 -0.218826 -1.980628 0.612060 13 6 0 -0.097430 1.187337 2.093489 14 1 0 0.812127 1.587393 2.553269 15 1 0 -0.943669 1.578861 2.666700 16 6 0 -0.097271 -0.367272 2.094916 17 1 0 0.812363 -0.766299 2.555442 18 1 0 -0.943426 -0.757918 2.668852 19 8 0 2.287797 1.553600 0.400607 20 8 0 2.288052 -0.736234 0.402493 21 6 0 2.893109 0.409211 0.965164 22 1 0 2.773333 0.410119 2.061386 23 1 0 3.961422 0.409106 0.716035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514677 0.000000 3 C 2.401148 2.591426 0.000000 4 C 1.339521 2.401149 1.514675 0.000000 5 H 1.086882 2.281571 3.437677 2.144556 0.000000 6 H 2.144556 3.437678 2.281569 1.086882 2.551515 7 C 2.454230 1.551150 2.536688 2.847050 3.299734 8 H 2.738125 2.175846 3.298290 3.267014 3.316533 9 C 2.847072 2.536687 1.551146 2.454247 3.854231 10 H 3.267132 3.298349 2.175873 2.738231 4.129196 11 H 3.342655 3.685147 1.094072 2.184569 4.300416 12 H 2.184570 1.094072 3.685147 3.342655 2.510177 13 C 2.872560 2.538457 1.554066 2.483785 3.875543 14 H 3.865370 3.289639 2.173090 3.433407 4.902350 15 H 3.280119 3.282531 2.172431 2.762075 4.135659 16 C 2.483782 1.554060 2.538459 2.872564 3.324640 17 H 3.433413 2.173095 3.289647 3.865380 4.245894 18 H 2.762076 2.172426 3.282540 3.280134 3.337876 19 O 4.145505 3.489131 2.498050 3.757391 5.183427 20 O 3.757405 2.498094 3.489208 4.145532 4.585346 21 C 4.468747 3.365276 3.365338 4.468769 5.449552 22 H 4.720745 3.539876 3.540001 4.720792 5.719316 23 H 5.467833 4.354374 4.354411 5.467845 6.414381 6 7 8 9 10 6 H 0.000000 7 C 3.854206 0.000000 8 H 4.129062 1.094366 0.000000 9 C 3.299758 1.554635 2.209945 0.000000 10 H 3.316654 2.209939 2.371106 1.094367 0.000000 11 H 2.510176 3.491284 4.180760 2.181771 2.479619 12 H 4.300417 2.181767 2.479607 3.491281 4.180815 13 C 3.324642 2.965685 3.973511 2.525530 3.478894 14 H 4.245888 3.356399 4.423649 2.757909 3.739994 15 H 3.337874 3.963536 4.913327 3.475147 4.312805 16 C 3.875547 2.525553 3.478893 2.965660 3.973525 17 H 4.902358 2.757957 3.740052 3.356373 4.423639 18 H 4.135674 3.475165 4.312788 3.963519 4.913365 19 O 4.585357 2.366302 3.096241 1.428115 2.038864 20 O 5.183443 1.428105 2.038844 2.366290 3.096132 21 C 5.449588 2.314001 3.095799 2.314015 3.095751 22 H 5.719391 2.933220 3.879683 2.933263 3.879687 23 H 6.414404 3.158381 3.709054 3.158377 3.708965 11 12 13 14 15 11 H 0.000000 12 H 4.778571 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512893 4.190696 1.094868 0.000000 15 H 2.500092 4.173357 1.094524 1.759477 0.000000 16 C 3.499338 2.194665 1.554610 2.204044 2.197899 17 H 4.190699 2.512903 2.204046 2.353693 2.931860 18 H 4.173362 2.500092 2.197901 2.931861 2.336780 19 O 2.806566 4.338046 2.947763 2.610114 3.946921 20 O 4.338124 2.806577 3.500017 3.493341 4.574967 21 C 3.939663 3.939563 3.289668 2.870657 4.357082 22 H 4.095224 4.095026 2.974287 2.339712 3.943155 23 H 4.816300 4.816235 4.356294 3.831689 5.406786 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094525 1.759468 0.000000 19 O 3.499855 3.493158 4.574807 0.000000 20 O 2.947914 2.610317 3.947063 2.289835 0.000000 21 C 3.289626 2.870594 4.357034 1.412358 1.412352 22 H 2.974195 2.339542 3.943048 2.074002 2.074018 23 H 4.356268 3.831653 5.406753 2.051922 2.051897 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096977 1.794860 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 2.018605 0.669867 -0.669484 2 6 0 0.797391 1.295722 -0.028245 3 6 0 0.797457 -1.295704 -0.028516 4 6 0 2.018635 -0.669654 -0.669629 5 1 0 2.823833 1.275927 -1.076437 6 1 0 2.823895 -1.275588 -1.076706 7 6 0 -0.428325 0.777378 -0.825118 8 1 0 -0.402315 1.185694 -1.840124 9 6 0 -0.428309 -0.777258 -0.825236 10 1 0 -0.402399 -1.185412 -1.840311 11 1 0 0.821644 -2.389274 -0.051192 12 1 0 0.821518 2.389298 -0.050705 13 6 0 0.701579 -0.777448 1.433449 14 1 0 -0.207483 -1.177061 1.894591 15 1 0 1.548442 -1.168566 2.006014 16 6 0 0.701535 0.777162 1.433606 17 1 0 -0.207545 1.176631 1.894842 18 1 0 1.548372 1.168214 2.006258 19 8 0 -1.685601 -1.144918 -0.256416 20 8 0 -1.685687 1.144917 -0.256400 21 6 0 -2.290186 -0.000024 0.307896 22 1 0 -2.169162 -0.000045 1.403980 23 1 0 -3.358783 -0.000044 0.059984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114844 1.1809870 1.0821848 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 676.8650014014 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\exoproduct631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000595 0.000004 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) = -500.584880007 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 0.000070791 -0.000048145 0.000038895 2 6 -0.000072549 0.000031772 -0.000027846 3 6 -0.000073512 -0.000033146 -0.000025497 4 6 0.000070287 0.000047728 0.000038415 5 1 0.000000465 -0.000008222 -0.000004458 6 1 0.000000516 0.000008226 -0.000004618 7 6 0.000054864 -0.000087432 -0.000022287 8 1 0.000019699 0.000014904 0.000026478 9 6 0.000058351 0.000088930 -0.000018923 10 1 0.000018474 -0.000013425 0.000027250 11 1 0.000000579 -0.000013042 0.000003568 12 1 0.000000286 0.000013197 0.000003984 13 6 -0.000002615 -0.000059468 0.000020332 14 1 -0.000042769 0.000008732 -0.000009489 15 1 0.000010304 0.000011047 0.000020453 16 6 -0.000001647 0.000059457 0.000023158 17 1 -0.000042926 -0.000008469 -0.000010602 18 1 0.000010144 -0.000010545 0.000020077 19 8 -0.000076000 0.000086817 -0.000083396 20 8 -0.000077026 -0.000090394 -0.000077303 21 6 0.000225867 0.000001352 0.000204223 22 1 -0.000058829 -0.000000976 -0.000115087 23 1 -0.000092752 0.000001103 -0.000027326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225867 RMS 0.000057752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108806 RMS 0.000024673 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= -3.87D-06 DEPred=-3.92D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2664D-02 Trust test= 9.87D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01267 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04566 0.04931 0.05030 Eigenvalues --- 0.05184 0.05195 0.05824 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07816 0.08172 Eigenvalues --- 0.08770 0.08868 0.09274 0.10261 0.10339 Eigenvalues --- 0.11813 0.11991 0.12222 0.14563 0.15988 Eigenvalues --- 0.16321 0.19027 0.20716 0.23352 0.24206 Eigenvalues --- 0.25471 0.25790 0.27744 0.27804 0.28770 Eigenvalues --- 0.29784 0.32397 0.32901 0.32934 0.32945 Eigenvalues --- 0.33154 0.33158 0.33287 0.33356 0.33857 Eigenvalues --- 0.34705 0.35306 0.36081 0.36218 0.36687 Eigenvalues --- 0.37036 0.39330 0.51064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.97751947D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01468 -0.01498 -0.00747 0.00777 Iteration 1 RMS(Cart)= 0.00020851 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R2 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R5 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R8 2.93124 0.00005 0.00000 0.00016 0.00016 2.93140 R9 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R10 2.93676 0.00003 -0.00004 0.00012 0.00009 2.93684 R11 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R12 2.06805 -0.00003 0.00001 -0.00007 -0.00007 2.06798 R13 2.93784 0.00007 -0.00001 0.00034 0.00033 2.93816 R14 2.69873 -0.00005 0.00011 -0.00028 -0.00017 2.69856 R15 2.06805 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R16 2.69875 -0.00005 0.00011 -0.00029 -0.00018 2.69857 R17 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R18 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93760 R20 2.06901 -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 0.00012 0.00018 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 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07273 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A3 2.16224 0.00000 0.00008 -0.00004 0.00004 2.16228 A4 1.85619 0.00000 0.00004 -0.00011 -0.00006 1.85613 A5 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96767 A6 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88606 A7 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A8 1.89970 0.00004 -0.00001 0.00023 0.00022 1.89992 A9 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A10 1.85622 0.00000 0.00004 -0.00012 -0.00008 1.85614 A11 1.96767 0.00000 -0.00002 0.00002 0.00001 1.96768 A12 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88606 A13 1.91868 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A14 1.89967 0.00004 -0.00001 0.00025 0.00024 1.89991 A15 1.93285 0.00000 -0.00001 -0.00009 -0.00009 1.93275 A16 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A17 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16228 A18 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A19 1.91030 0.00001 0.00002 0.00011 0.00013 1.91043 A20 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A21 1.98793 0.00001 0.00001 0.00008 0.00009 1.98801 A22 1.95308 0.00000 0.00006 -0.00006 0.00000 1.95308 A23 1.86947 -0.00002 -0.00010 -0.00006 -0.00016 1.86931 A24 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A25 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A26 1.91034 0.00001 0.00002 0.00009 0.00011 1.91045 A27 1.98786 0.00001 0.00001 0.00011 0.00012 1.98798 A28 1.95307 0.00000 0.00006 -0.00006 0.00000 1.95307 A29 1.83113 0.00002 0.00002 0.00003 0.00005 1.83118 A30 1.86949 -0.00002 -0.00010 -0.00007 -0.00017 1.86932 A31 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A32 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91088 A34 1.86676 -0.00001 -0.00004 -0.00020 -0.00024 1.86653 A35 1.94434 0.00002 0.00003 0.00009 0.00012 1.94447 A36 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A37 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A38 1.90259 -0.00001 0.00004 -0.00011 -0.00007 1.90253 A39 1.90203 0.00001 -0.00004 0.00014 0.00010 1.90213 A40 1.94434 0.00002 0.00003 0.00009 0.00012 1.94447 A41 1.93618 0.00000 0.00002 0.00006 0.00008 1.93626 A42 1.86675 -0.00001 -0.00004 -0.00019 -0.00023 1.86652 A43 1.90426 -0.00002 0.00001 -0.00013 -0.00012 1.90414 A44 1.90426 -0.00002 0.00001 -0.00013 -0.00011 1.90414 A45 1.89050 0.00000 -0.00004 0.00004 0.00000 1.89050 A46 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92830 A47 1.90359 -0.00001 -0.00007 -0.00007 -0.00015 1.90344 A48 1.92855 -0.00002 -0.00004 -0.00020 -0.00024 1.92831 A49 1.90356 -0.00001 -0.00007 -0.00006 -0.00013 1.90343 A50 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 D1 -1.02905 -0.00002 0.00000 -0.00020 -0.00019 -1.02924 D2 -3.13291 0.00000 0.00000 -0.00011 -0.00011 -3.13302 D3 1.00826 0.00001 0.00002 0.00001 0.00002 1.00828 D4 2.12764 -0.00002 -0.00004 -0.00026 -0.00031 2.12733 D5 0.02377 0.00000 -0.00005 -0.00018 -0.00022 0.02355 D6 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.12612 0.00000 -0.00005 -0.00008 -0.00012 -3.12624 D9 3.12612 0.00000 0.00005 0.00008 0.00013 3.12624 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.17192 0.00001 -0.00008 0.00016 0.00008 -1.17184 D12 0.97525 0.00000 0.00000 0.00009 0.00009 0.97534 D13 3.01937 0.00002 0.00002 0.00011 0.00013 3.01950 D14 0.96325 0.00000 -0.00008 0.00011 0.00002 0.96328 D15 3.11042 0.00000 0.00000 0.00004 0.00003 3.11046 D16 -1.12865 0.00001 0.00002 0.00006 0.00008 -1.12857 D17 3.08309 0.00001 -0.00011 0.00013 0.00002 3.08311 D18 -1.05293 0.00001 -0.00002 0.00006 0.00003 -1.05290 D19 0.99119 0.00002 0.00000 0.00008 0.00008 0.99127 D20 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D21 -3.08732 -0.00001 -0.00008 -0.00004 -0.00012 -3.08744 D22 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16437 D23 1.05256 0.00001 0.00003 -0.00002 0.00001 1.05257 D24 -1.07842 -0.00001 -0.00003 -0.00006 -0.00009 -1.07851 D25 -3.11005 0.00001 0.00002 0.00014 0.00016 -3.10988 D26 -3.11947 0.00001 0.00000 0.00005 0.00005 -3.11943 D27 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03268 D28 -0.99889 0.00001 0.00000 0.00021 0.00020 -0.99869 D29 1.02904 0.00002 0.00000 0.00020 0.00019 1.02923 D30 -2.12766 0.00002 0.00004 0.00028 0.00032 -2.12734 D31 3.13293 0.00000 0.00000 0.00009 0.00010 3.13303 D32 -0.02377 0.00000 0.00005 0.00017 0.00022 -0.02355 D33 -1.00824 -0.00001 -0.00002 -0.00002 -0.00003 -1.00828 D34 2.11824 -0.00001 0.00003 0.00006 0.00010 2.11834 D35 -0.97516 0.00000 0.00000 -0.00013 -0.00013 -0.97530 D36 1.17202 -0.00001 0.00009 -0.00021 -0.00013 1.17189 D37 -3.01926 -0.00002 -0.00002 -0.00017 -0.00019 -3.01944 D38 -3.11036 0.00000 0.00000 -0.00007 -0.00007 -3.11043 D39 -0.96317 0.00000 0.00009 -0.00015 -0.00006 -0.96324 D40 1.12873 -0.00001 -0.00002 -0.00011 -0.00012 1.12861 D41 1.05301 -0.00001 0.00002 -0.00010 -0.00008 1.05293 D42 -3.08299 -0.00001 0.00011 -0.00018 -0.00007 -3.08306 D43 -0.99108 -0.00002 0.00001 -0.00014 -0.00013 -0.99121 D44 3.08732 0.00001 0.00008 0.00004 0.00012 3.08744 D45 -1.16423 0.00000 0.00003 -0.00017 -0.00014 -1.16437 D46 0.95635 0.00000 0.00002 -0.00001 0.00002 0.95636 D47 1.07840 0.00001 0.00003 0.00007 0.00010 1.07850 D48 3.11004 -0.00001 -0.00002 -0.00014 -0.00016 3.10988 D49 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05257 D50 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00021 0.99869 D52 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11942 D53 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D54 -2.12172 0.00000 -0.00006 0.00003 -0.00003 -2.12175 D55 2.14027 0.00001 0.00001 0.00012 0.00013 2.14041 D56 2.12156 0.00000 0.00006 0.00006 0.00012 2.12167 D57 -0.00011 0.00000 0.00000 0.00006 0.00005 -0.00005 D58 -2.02130 0.00001 0.00007 0.00015 0.00022 -2.02108 D59 -2.14045 -0.00001 -0.00001 -0.00003 -0.00004 -2.14050 D60 2.02107 -0.00001 -0.00007 -0.00003 -0.00011 2.02096 D61 -0.00012 0.00000 0.00000 0.00006 0.00006 -0.00006 D62 -1.89018 0.00001 -0.00003 0.00023 0.00020 -1.88997 D63 2.27822 0.00000 0.00001 0.00009 0.00010 2.27832 D64 0.19998 0.00000 -0.00003 0.00018 0.00015 0.20013 D65 1.89036 -0.00001 0.00003 -0.00032 -0.00030 1.89006 D66 -0.19978 0.00000 0.00003 -0.00028 -0.00025 -0.20003 D67 -2.27802 0.00000 -0.00001 -0.00019 -0.00020 -2.27822 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10577 0.00000 0.00006 -0.00007 -0.00001 2.10576 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 0.00001 D73 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D74 2.09986 0.00001 -0.00004 0.00021 0.00017 2.10003 D75 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.33379 -0.00001 -0.00006 0.00042 0.00036 0.33415 D78 -1.78099 0.00004 0.00004 0.00075 0.00079 -1.78020 D79 2.40353 -0.00002 -0.00021 0.00033 0.00012 2.40365 D80 -0.33388 0.00001 0.00006 -0.00037 -0.00031 -0.33419 D81 1.78088 -0.00003 -0.00004 -0.00070 -0.00074 1.78014 D82 -2.40363 0.00002 0.00021 -0.00027 -0.00007 -2.40370 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-2.280331D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3395 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5511 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0941 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5147 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0941 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5541 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0944 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5546 -DE/DX = 0.0001 ! ! R14 R(7,20) 1.4281 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0944 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4281 -DE/DX = -0.0001 ! ! R17 R(13,14) 1.0949 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5546 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0949 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0945 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4124 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.4124 -DE/DX = 0.0001 ! ! R24 R(21,22) 1.1027 -DE/DX = -0.0001 ! ! R25 R(21,23) 1.097 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.4097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.6973 -DE/DX = 0.0 ! ! A3 A(4,1,5) 123.887 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.3519 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.7391 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.0645 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.9315 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.8446 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.7444 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.3533 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.7392 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.0644 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.932 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.8431 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.744 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4097 -DE/DX = 0.0 ! ! A17 A(1,4,6) 123.8869 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.6973 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.4519 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5238 -DE/DX = 0.0 ! ! A21 A(2,7,20) 113.8997 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9031 -DE/DX = 0.0 ! ! A23 A(8,7,20) 107.1129 -DE/DX = 0.0 ! ! A24 A(9,7,20) 104.9159 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5241 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.4542 -DE/DX = 0.0 ! ! A27 A(3,9,19) 113.8963 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9026 -DE/DX = 0.0 ! ! A29 A(7,9,19) 104.9162 -DE/DX = 0.0 ! ! A30 A(10,9,19) 107.1138 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.0099 -DE/DX = 0.0 ! ! A32 A(3,13,15) 108.9785 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.4863 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.9577 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.4027 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.9351 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.4864 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.0106 -DE/DX = 0.0 ! ! A39 A(2,16,18) 108.9785 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.4028 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.9352 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.9567 -DE/DX = 0.0 ! ! A43 A(9,19,21) 109.1059 -DE/DX = 0.0 ! ! A44 A(7,20,21) 109.1058 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.3179 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.4961 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.0675 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.4979 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.0658 -DE/DX = 0.0 ! ! A50 A(22,21,23) 109.3622 -DE/DX = 0.0001 ! ! D1 D(4,1,2,7) -58.9601 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.5024 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7689 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.9046 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.3622 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.3665 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1134 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1133 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0004 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -67.146 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8776 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 172.9969 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 55.1904 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.214 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.6667 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 176.648 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -60.3284 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 56.7909 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7945 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.8904 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.7058 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 60.3071 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.7888 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.1926 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.7327 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.1714 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.2324 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.9596 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.9059 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.5037 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.3618 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7682 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.3663 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8728 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 67.1519 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -172.9906 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.2105 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -55.1858 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.6717 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 60.3331 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -176.6422 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -56.7847 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.8901 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.7053 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7948 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.7878 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.1923 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.3076 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.1718 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.2327 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.7328 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0033 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.5656 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 122.6286 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5563 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0061 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -115.8119 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -122.6389 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 115.7987 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0071 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -108.2992 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 130.5324 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 11.4582 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 108.3095 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -11.4465 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -130.5208 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) -0.0003 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.6517 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.3136 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.6512 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0007 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 119.0355 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.3129 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -119.0352 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) -0.0005 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 19.1249 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -102.043 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 137.7121 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -19.1298 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 102.037 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -137.7181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416743 -0.261791 -0.006759 2 6 0 -0.194754 -0.887033 0.633599 3 6 0 -0.195011 1.704392 0.631213 4 6 0 -1.416873 1.077730 -0.007997 5 1 0 -2.222390 -0.868241 -0.412300 6 1 0 -2.222640 1.683273 -0.414652 7 6 0 1.030015 -0.369251 -0.165092 8 1 0 1.002880 -0.778398 -1.179734 9 6 0 1.029885 1.185384 -0.166480 10 1 0 1.002789 1.592707 -1.181858 11 1 0 -0.219304 2.797941 0.607671 12 1 0 -0.218826 -1.980628 0.612060 13 6 0 -0.097430 1.187337 2.093489 14 1 0 0.812127 1.587393 2.553269 15 1 0 -0.943669 1.578861 2.666700 16 6 0 -0.097271 -0.367272 2.094916 17 1 0 0.812363 -0.766299 2.555442 18 1 0 -0.943426 -0.757918 2.668852 19 8 0 2.287797 1.553600 0.400607 20 8 0 2.288052 -0.736234 0.402493 21 6 0 2.893109 0.409211 0.965164 22 1 0 2.773333 0.410119 2.061386 23 1 0 3.961422 0.409106 0.716035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514677 0.000000 3 C 2.401148 2.591426 0.000000 4 C 1.339521 2.401149 1.514675 0.000000 5 H 1.086882 2.281571 3.437677 2.144556 0.000000 6 H 2.144556 3.437678 2.281569 1.086882 2.551515 7 C 2.454230 1.551150 2.536688 2.847050 3.299734 8 H 2.738125 2.175846 3.298290 3.267014 3.316533 9 C 2.847072 2.536687 1.551146 2.454247 3.854231 10 H 3.267132 3.298349 2.175873 2.738231 4.129196 11 H 3.342655 3.685147 1.094072 2.184569 4.300416 12 H 2.184570 1.094072 3.685147 3.342655 2.510177 13 C 2.872560 2.538457 1.554066 2.483785 3.875543 14 H 3.865370 3.289639 2.173090 3.433407 4.902350 15 H 3.280119 3.282531 2.172431 2.762075 4.135659 16 C 2.483782 1.554060 2.538459 2.872564 3.324640 17 H 3.433413 2.173095 3.289647 3.865380 4.245894 18 H 2.762076 2.172426 3.282540 3.280134 3.337876 19 O 4.145505 3.489131 2.498050 3.757391 5.183427 20 O 3.757405 2.498094 3.489208 4.145532 4.585346 21 C 4.468747 3.365276 3.365338 4.468769 5.449552 22 H 4.720745 3.539876 3.540001 4.720792 5.719316 23 H 5.467833 4.354374 4.354411 5.467845 6.414381 6 7 8 9 10 6 H 0.000000 7 C 3.854206 0.000000 8 H 4.129062 1.094366 0.000000 9 C 3.299758 1.554635 2.209945 0.000000 10 H 3.316654 2.209939 2.371106 1.094367 0.000000 11 H 2.510176 3.491284 4.180760 2.181771 2.479619 12 H 4.300417 2.181767 2.479607 3.491281 4.180815 13 C 3.324642 2.965685 3.973511 2.525530 3.478894 14 H 4.245888 3.356399 4.423649 2.757909 3.739994 15 H 3.337874 3.963536 4.913327 3.475147 4.312805 16 C 3.875547 2.525553 3.478893 2.965660 3.973525 17 H 4.902358 2.757957 3.740052 3.356373 4.423639 18 H 4.135674 3.475165 4.312788 3.963519 4.913365 19 O 4.585357 2.366302 3.096241 1.428115 2.038864 20 O 5.183443 1.428105 2.038844 2.366290 3.096132 21 C 5.449588 2.314001 3.095799 2.314015 3.095751 22 H 5.719391 2.933220 3.879683 2.933263 3.879687 23 H 6.414404 3.158381 3.709054 3.158377 3.708965 11 12 13 14 15 11 H 0.000000 12 H 4.778571 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512893 4.190696 1.094868 0.000000 15 H 2.500092 4.173357 1.094524 1.759477 0.000000 16 C 3.499338 2.194665 1.554610 2.204044 2.197899 17 H 4.190699 2.512903 2.204046 2.353693 2.931860 18 H 4.173362 2.500092 2.197901 2.931861 2.336780 19 O 2.806566 4.338046 2.947763 2.610114 3.946921 20 O 4.338124 2.806577 3.500017 3.493341 4.574967 21 C 3.939663 3.939563 3.289668 2.870657 4.357082 22 H 4.095224 4.095026 2.974287 2.339712 3.943155 23 H 4.816300 4.816235 4.356294 3.831689 5.406786 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094525 1.759468 0.000000 19 O 3.499855 3.493158 4.574807 0.000000 20 O 2.947914 2.610317 3.947063 2.289835 0.000000 21 C 3.289626 2.870594 4.357034 1.412358 1.412352 22 H 2.974195 2.339542 3.943048 2.074002 2.074018 23 H 4.356268 3.831653 5.406753 2.051922 2.051897 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096977 1.794860 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 2.018605 0.669867 -0.669484 2 6 0 0.797391 1.295722 -0.028245 3 6 0 0.797457 -1.295704 -0.028516 4 6 0 2.018635 -0.669654 -0.669629 5 1 0 2.823833 1.275927 -1.076437 6 1 0 2.823895 -1.275588 -1.076706 7 6 0 -0.428325 0.777378 -0.825118 8 1 0 -0.402315 1.185694 -1.840124 9 6 0 -0.428309 -0.777258 -0.825236 10 1 0 -0.402399 -1.185412 -1.840311 11 1 0 0.821644 -2.389274 -0.051192 12 1 0 0.821518 2.389298 -0.050705 13 6 0 0.701579 -0.777448 1.433449 14 1 0 -0.207483 -1.177061 1.894591 15 1 0 1.548442 -1.168566 2.006014 16 6 0 0.701535 0.777162 1.433606 17 1 0 -0.207545 1.176631 1.894842 18 1 0 1.548372 1.168214 2.006258 19 8 0 -1.685601 -1.144918 -0.256416 20 8 0 -1.685687 1.144917 -0.256400 21 6 0 -2.290186 -0.000024 0.307896 22 1 0 -2.169162 -0.000045 1.403980 23 1 0 -3.358783 -0.000044 0.059984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114844 1.1809870 1.0821848 ********************************************************************** 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 -19.15182 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -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 -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83157 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93374 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10653 1.11226 1.16007 1.17477 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37309 1.39220 1.48519 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62660 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76613 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18739 2.21055 2.21613 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46841 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82169 2.82567 2.86895 2.89868 2.92680 Alpha virt. eigenvalues -- 2.99070 3.15592 4.01862 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978411 0.345805 -0.051473 0.654520 0.366283 -0.047069 2 C 0.345805 5.070566 0.009578 -0.051471 -0.041980 0.005506 3 C -0.051473 0.009578 5.070549 0.345816 0.005506 -0.041981 4 C 0.654520 -0.051471 0.345816 4.978395 -0.047068 0.366283 5 H 0.366283 -0.041980 0.005506 -0.047068 0.592957 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592958 7 C -0.033691 0.347105 -0.048206 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063394 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048208 0.347106 -0.033690 0.000008 0.002220 10 H 0.001583 0.003267 -0.063389 0.002429 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035310 0.370089 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033368 -0.039854 0.345635 -0.025716 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025715 0.345634 -0.039854 -0.033368 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004800 -0.030498 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001099 -0.045173 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045168 -0.001097 0.000846 -0.000051 0.000003 21 C -0.000127 0.001073 0.001075 -0.000127 0.000001 0.000001 22 H -0.000110 0.002677 0.002677 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000425 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033691 0.002430 -0.017402 0.001583 0.006776 -0.035310 2 C 0.347105 -0.063394 -0.048208 0.003267 -0.000011 0.370089 3 C -0.048206 0.003266 0.347106 -0.063389 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033690 0.002429 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895966 0.375353 0.330848 -0.036493 0.005516 -0.036974 8 H 0.375353 0.614993 -0.036490 -0.006018 -0.000168 -0.004994 9 C 0.330848 -0.036490 4.895979 0.375351 -0.036973 0.005517 10 H -0.036493 -0.006018 0.375351 0.614995 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610100 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024579 0.000110 -0.025785 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009893 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025783 0.006120 -0.024579 0.000109 0.005162 -0.040577 17 H -0.009892 0.000254 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032041 0.002698 0.227054 -0.042460 0.000839 -0.000074 20 O 0.227059 -0.042460 -0.032044 0.002697 -0.000074 0.000839 21 C -0.057773 0.005695 -0.057775 0.005694 -0.000360 -0.000360 22 H 0.002007 -0.000609 0.002010 -0.000609 0.000073 0.000073 23 H 0.002833 0.000247 0.002832 0.000247 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033368 0.000880 0.002125 -0.025715 0.005133 -0.004800 2 C -0.039854 0.001503 0.001613 0.345634 -0.033510 -0.030498 3 C 0.345635 -0.033510 -0.030500 -0.039854 0.001503 0.001613 4 C -0.025716 0.005133 -0.004798 -0.033368 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024579 0.002526 0.000201 -0.025783 -0.009892 0.004510 8 H 0.000110 -0.000040 0.000008 0.006120 0.000254 -0.000159 9 C -0.025785 -0.009893 0.004510 -0.024579 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000109 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086304 0.362106 0.368588 0.357691 -0.032811 -0.030335 14 H 0.362106 0.587263 -0.035695 -0.032810 -0.009997 0.004162 15 H 0.368588 -0.035695 0.591208 -0.030335 0.004162 -0.010651 16 C 0.357691 -0.032810 -0.030335 5.086301 0.362107 0.368589 17 H -0.032811 -0.009997 0.004162 0.362107 0.587275 -0.035697 18 H -0.030335 0.004162 -0.010651 0.368589 -0.035697 0.591207 19 O -0.001633 0.009461 0.000158 0.000883 -0.000389 -0.000019 20 O 0.000882 -0.000389 -0.000019 -0.001630 0.009457 0.000157 21 C 0.000600 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H -0.001135 0.000190 0.000022 -0.001135 0.000191 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001099 -0.045168 0.001073 0.002677 -0.000425 3 C -0.045173 -0.001097 0.001075 0.002677 -0.000426 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032041 0.227059 -0.057773 0.002007 0.002833 8 H 0.002698 -0.042460 0.005695 -0.000609 0.000247 9 C 0.227054 -0.032044 -0.057775 0.002010 0.002832 10 H -0.042460 0.002697 0.005694 -0.000609 0.000247 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001633 0.000882 0.000600 -0.001135 0.000148 14 H 0.009461 -0.000389 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001630 0.000601 -0.001135 0.000148 17 H -0.000389 0.009457 -0.000480 0.000191 0.000119 18 H -0.000019 0.000157 0.000015 0.000022 -0.000002 19 O 8.257476 -0.048517 0.264207 -0.053415 -0.033592 20 O -0.048517 8.257456 0.264214 -0.053411 -0.033594 21 C 0.264207 0.264214 4.641987 0.352782 0.373226 22 H -0.053415 -0.053411 0.352782 0.701809 -0.073474 23 H -0.033592 -0.033594 0.373226 -0.073474 0.617845 Mulliken charges: 1 1 C -0.118217 2 C -0.148795 3 C -0.148794 4 C -0.118213 5 H 0.130736 6 H 0.130736 7 C 0.126683 8 H 0.141231 9 C 0.126678 10 H 0.141230 11 H 0.129801 12 H 0.129801 13 C -0.280860 14 H 0.150712 15 H 0.141597 16 C -0.280864 17 H 0.150706 18 H 0.141599 19 O -0.507635 20 O -0.507628 21 C 0.206298 22 H 0.119474 23 H 0.143723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012519 2 C -0.018994 3 C -0.018993 4 C 0.012524 7 C 0.267914 9 C 0.267908 13 C 0.011450 16 C 0.011442 19 O -0.507635 20 O -0.507628 21 C 0.469494 Electronic spatial extent (au): = 1323.8316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3961 Y= 0.0001 Z= 0.1074 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4608 YY= -66.6801 ZZ= -63.5025 XY= 0.0002 XZ= -2.2509 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4203 YY= -1.7990 ZZ= 1.3786 XY= 0.0002 XZ= -2.2509 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0210 YYY= 0.0009 ZZZ= -2.8523 XYY= 8.7966 XXY= -0.0008 XXZ= 1.5974 XZZ= -5.9699 YZZ= -0.0003 YYZ= -2.2181 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6790 YYYY= -446.1362 ZZZZ= -383.2220 XXXY= 0.0029 XXXZ= -18.3529 YYYX= 0.0008 YYYZ= 0.0001 ZZZX= 7.7484 ZZZY= 0.0012 XXYY= -234.1601 XXZZ= -209.6009 YYZZ= -135.8007 XXYZ= 0.0004 YYXZ= -4.0970 ZZXY= -0.0008 N-N= 6.768650014014D+02 E-N=-2.518922164775D+03 KE= 4.960157303905D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C9H12O2|CYY113|02- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-1.4167434148,-0.2617905604,-0.0 067592644|C,-0.1947539242,-0.8870331858,0.6335993398|C,-0.1950113164,1 .7043920714,0.6312125215|C,-1.4168726355,1.0777301014,-0.0079973235|H, -2.222390062,-0.8682408368,-0.412299798|H,-2.2226400328,1.6832729997,- 0.4146523292|C,1.0300152598,-0.3692508278,-0.1650921569|H,1.0028795044 ,-0.7783982862,-1.1797342745|C,1.0298852328,1.1853839813,-0.1664797314 |H,1.0027886413,1.5927071658,-1.1818576642|H,-0.2193042452,2.797940693 7,0.6076709008|H,-0.218826278,-1.9806284534,0.6120603403|C,-0.09742985 69,1.1873369672,2.0934893128|H,0.8121274197,1.5873926127,2.5532690781| H,-0.9436688329,1.5788614046,2.6666998061|C,-0.0972713888,-0.367272412 9,2.0949164853|H,0.8123631687,-0.766298965,2.5554424126|H,-0.943426307 4,-0.7579179336,2.6688519043|O,2.2877966836,1.5536002944,0.4006066776| O,2.2880516173,-0.7362340349,0.4024925232|C,2.8931085891,0.4092111353, 0.9651643046|H,2.7733334428,0.4101189484,2.0613856387|H,3.9614219354,0 .4091056508,0.7160352962||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5 8488|RMSD=8.099e-009|RMSF=5.775e-005|Dipole=-0.5492112,-0.0000292,0.04 28721|Quadrupole=0.3163262,-1.3374992,1.021173,0.001657,1.6743047,0.00 19588|PG=C01 [X(C9H12O2)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 6 minutes 17.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:36:46 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: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\exoproduct631_cyy113.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4167434148,-0.2617905604,-0.0067592644 C,0,-0.1947539242,-0.8870331858,0.6335993398 C,0,-0.1950113164,1.7043920714,0.6312125215 C,0,-1.4168726355,1.0777301014,-0.0079973235 H,0,-2.222390062,-0.8682408368,-0.412299798 H,0,-2.2226400328,1.6832729997,-0.4146523292 C,0,1.0300152598,-0.3692508278,-0.1650921569 H,0,1.0028795044,-0.7783982862,-1.1797342745 C,0,1.0298852328,1.1853839813,-0.1664797314 H,0,1.0027886413,1.5927071658,-1.1818576642 H,0,-0.2193042452,2.7979406937,0.6076709008 H,0,-0.218826278,-1.9806284534,0.6120603403 C,0,-0.0974298569,1.1873369672,2.0934893128 H,0,0.8121274197,1.5873926127,2.5532690781 H,0,-0.9436688329,1.5788614046,2.6666998061 C,0,-0.0972713888,-0.3672724129,2.0949164853 H,0,0.8123631687,-0.766298965,2.5554424126 H,0,-0.9434263074,-0.7579179336,2.6688519043 O,0,2.2877966836,1.5536002944,0.4006066776 O,0,2.2880516173,-0.7362340349,0.4024925232 C,0,2.8931085891,0.4092111353,0.9651643046 H,0,2.7733334428,0.4101189484,2.0613856387 H,0,3.9614219354,0.4091056508,0.7160352962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5147 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3395 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5511 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0941 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0941 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5541 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0944 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5546 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4281 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0944 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4281 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0945 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4124 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4124 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1027 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.6973 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.887 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.3519 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.7391 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.0645 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.9315 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 108.8446 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 110.7444 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 106.3533 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.7392 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.0644 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.932 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 108.8431 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 110.744 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4097 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8869 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.6973 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4519 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5238 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 113.8997 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9031 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 107.1129 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 104.9159 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5241 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.4542 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 113.8963 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9026 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 104.9162 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 107.1138 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.0099 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9785 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.4863 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.9577 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.4027 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.9351 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.4864 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.0106 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.9785 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.4028 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.9352 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.9567 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 109.1059 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 109.1058 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.3179 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.4961 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.0675 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4979 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.0658 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 109.3622 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.9601 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.5024 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7689 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.9046 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.3622 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -121.3665 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1134 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1133 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0004 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -67.146 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 55.8776 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 172.9969 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 55.1904 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.214 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.6667 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 176.648 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.3284 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 56.7909 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7945 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.8904 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.7058 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 60.3071 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -61.7888 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -178.1926 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.7327 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.1714 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.2324 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 58.9596 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -121.9059 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.5037 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.3618 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7682 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 121.3663 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -55.8728 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 67.1519 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.9906 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2105 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -55.1858 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.6717 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.3331 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -176.6422 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -56.7847 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.8901 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.7053 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7948 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 61.7878 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 178.1923 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -60.3076 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.1718 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.2327 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.7328 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0033 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -121.5656 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 122.6286 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 121.5563 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0061 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -115.8119 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -122.6389 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 115.7987 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0071 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -108.2992 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 130.5324 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.4582 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 108.3095 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -11.4465 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -130.5208 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0003 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.6517 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.3136 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.6512 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0007 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 119.0355 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.3129 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -119.0352 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.0005 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 19.1249 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -102.043 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 137.7121 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -19.1298 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 102.037 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -137.7181 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 -1.416743 -0.261791 -0.006759 2 6 0 -0.194754 -0.887033 0.633599 3 6 0 -0.195011 1.704392 0.631213 4 6 0 -1.416873 1.077730 -0.007997 5 1 0 -2.222390 -0.868241 -0.412300 6 1 0 -2.222640 1.683273 -0.414652 7 6 0 1.030015 -0.369251 -0.165092 8 1 0 1.002880 -0.778398 -1.179734 9 6 0 1.029885 1.185384 -0.166480 10 1 0 1.002789 1.592707 -1.181858 11 1 0 -0.219304 2.797941 0.607671 12 1 0 -0.218826 -1.980628 0.612060 13 6 0 -0.097430 1.187337 2.093489 14 1 0 0.812127 1.587393 2.553269 15 1 0 -0.943669 1.578861 2.666700 16 6 0 -0.097271 -0.367272 2.094916 17 1 0 0.812363 -0.766299 2.555442 18 1 0 -0.943426 -0.757918 2.668852 19 8 0 2.287797 1.553600 0.400607 20 8 0 2.288052 -0.736234 0.402493 21 6 0 2.893109 0.409211 0.965164 22 1 0 2.773333 0.410119 2.061386 23 1 0 3.961422 0.409106 0.716035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514677 0.000000 3 C 2.401148 2.591426 0.000000 4 C 1.339521 2.401149 1.514675 0.000000 5 H 1.086882 2.281571 3.437677 2.144556 0.000000 6 H 2.144556 3.437678 2.281569 1.086882 2.551515 7 C 2.454230 1.551150 2.536688 2.847050 3.299734 8 H 2.738125 2.175846 3.298290 3.267014 3.316533 9 C 2.847072 2.536687 1.551146 2.454247 3.854231 10 H 3.267132 3.298349 2.175873 2.738231 4.129196 11 H 3.342655 3.685147 1.094072 2.184569 4.300416 12 H 2.184570 1.094072 3.685147 3.342655 2.510177 13 C 2.872560 2.538457 1.554066 2.483785 3.875543 14 H 3.865370 3.289639 2.173090 3.433407 4.902350 15 H 3.280119 3.282531 2.172431 2.762075 4.135659 16 C 2.483782 1.554060 2.538459 2.872564 3.324640 17 H 3.433413 2.173095 3.289647 3.865380 4.245894 18 H 2.762076 2.172426 3.282540 3.280134 3.337876 19 O 4.145505 3.489131 2.498050 3.757391 5.183427 20 O 3.757405 2.498094 3.489208 4.145532 4.585346 21 C 4.468747 3.365276 3.365338 4.468769 5.449552 22 H 4.720745 3.539876 3.540001 4.720792 5.719316 23 H 5.467833 4.354374 4.354411 5.467845 6.414381 6 7 8 9 10 6 H 0.000000 7 C 3.854206 0.000000 8 H 4.129062 1.094366 0.000000 9 C 3.299758 1.554635 2.209945 0.000000 10 H 3.316654 2.209939 2.371106 1.094367 0.000000 11 H 2.510176 3.491284 4.180760 2.181771 2.479619 12 H 4.300417 2.181767 2.479607 3.491281 4.180815 13 C 3.324642 2.965685 3.973511 2.525530 3.478894 14 H 4.245888 3.356399 4.423649 2.757909 3.739994 15 H 3.337874 3.963536 4.913327 3.475147 4.312805 16 C 3.875547 2.525553 3.478893 2.965660 3.973525 17 H 4.902358 2.757957 3.740052 3.356373 4.423639 18 H 4.135674 3.475165 4.312788 3.963519 4.913365 19 O 4.585357 2.366302 3.096241 1.428115 2.038864 20 O 5.183443 1.428105 2.038844 2.366290 3.096132 21 C 5.449588 2.314001 3.095799 2.314015 3.095751 22 H 5.719391 2.933220 3.879683 2.933263 3.879687 23 H 6.414404 3.158381 3.709054 3.158377 3.708965 11 12 13 14 15 11 H 0.000000 12 H 4.778571 0.000000 13 C 2.194665 3.499339 0.000000 14 H 2.512893 4.190696 1.094868 0.000000 15 H 2.500092 4.173357 1.094524 1.759477 0.000000 16 C 3.499338 2.194665 1.554610 2.204044 2.197899 17 H 4.190699 2.512903 2.204046 2.353693 2.931860 18 H 4.173362 2.500092 2.197901 2.931861 2.336780 19 O 2.806566 4.338046 2.947763 2.610114 3.946921 20 O 4.338124 2.806577 3.500017 3.493341 4.574967 21 C 3.939663 3.939563 3.289668 2.870657 4.357082 22 H 4.095224 4.095026 2.974287 2.339712 3.943155 23 H 4.816300 4.816235 4.356294 3.831689 5.406786 16 17 18 19 20 16 C 0.000000 17 H 1.094870 0.000000 18 H 1.094525 1.759468 0.000000 19 O 3.499855 3.493158 4.574807 0.000000 20 O 2.947914 2.610317 3.947063 2.289835 0.000000 21 C 3.289626 2.870594 4.357034 1.412358 1.412352 22 H 2.974195 2.339542 3.943048 2.074002 2.074018 23 H 4.356268 3.831653 5.406753 2.051922 2.051897 21 22 23 21 C 0.000000 22 H 1.102746 0.000000 23 H 1.096977 1.794860 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 2.018605 0.669867 -0.669484 2 6 0 0.797391 1.295722 -0.028245 3 6 0 0.797457 -1.295704 -0.028516 4 6 0 2.018635 -0.669654 -0.669629 5 1 0 2.823833 1.275927 -1.076437 6 1 0 2.823895 -1.275588 -1.076706 7 6 0 -0.428325 0.777378 -0.825118 8 1 0 -0.402315 1.185694 -1.840124 9 6 0 -0.428309 -0.777258 -0.825236 10 1 0 -0.402399 -1.185412 -1.840311 11 1 0 0.821644 -2.389274 -0.051192 12 1 0 0.821518 2.389298 -0.050705 13 6 0 0.701579 -0.777448 1.433449 14 1 0 -0.207483 -1.177061 1.894591 15 1 0 1.548442 -1.168566 2.006014 16 6 0 0.701535 0.777162 1.433606 17 1 0 -0.207545 1.176631 1.894842 18 1 0 1.548372 1.168214 2.006258 19 8 0 -1.685601 -1.144918 -0.256416 20 8 0 -1.685687 1.144917 -0.256400 21 6 0 -2.290186 -0.000024 0.307896 22 1 0 -2.169162 -0.000045 1.403980 23 1 0 -3.358783 -0.000044 0.059984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0114844 1.1809870 1.0821848 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 676.8650014014 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\exo rerun\exoproduct631_cyy113.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) = -500.584880007 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.95D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D+01 8.21D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.72D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.52D-05. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15182 -10.27627 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99185 -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 -- -0.39496 -0.38605 -0.37601 -0.35193 -0.33598 Alpha occ. eigenvalues -- -0.32367 -0.30711 -0.29996 -0.26220 -0.26127 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13591 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22762 0.23990 0.24676 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31708 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42238 0.48768 0.50029 0.51625 0.53862 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64066 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76825 Alpha virt. eigenvalues -- 0.78469 0.80788 0.81095 0.82502 0.83157 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88027 0.89901 0.91604 0.92073 0.93374 Alpha virt. eigenvalues -- 0.94091 0.94859 0.96365 1.02685 1.03204 Alpha virt. eigenvalues -- 1.08793 1.10653 1.11226 1.16007 1.17477 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25606 1.30467 1.33020 Alpha virt. eigenvalues -- 1.37309 1.39220 1.48519 1.48891 1.53243 Alpha virt. eigenvalues -- 1.58332 1.60901 1.62660 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74331 1.76613 1.77145 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02180 2.05146 2.05681 2.07264 2.09645 Alpha virt. eigenvalues -- 2.12499 2.12960 2.18739 2.21055 2.21613 Alpha virt. eigenvalues -- 2.24410 2.26306 2.31060 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39125 2.41231 2.44112 2.46301 2.46841 Alpha virt. eigenvalues -- 2.48833 2.54458 2.57285 2.62385 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72698 2.77714 Alpha virt. eigenvalues -- 2.82169 2.82567 2.86895 2.89868 2.92680 Alpha virt. eigenvalues -- 2.99070 3.15592 4.01862 4.17455 4.21399 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41458 4.42803 4.56008 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978411 0.345805 -0.051473 0.654520 0.366283 -0.047069 2 C 0.345805 5.070566 0.009578 -0.051471 -0.041980 0.005506 3 C -0.051473 0.009578 5.070549 0.345816 0.005506 -0.041981 4 C 0.654520 -0.051471 0.345816 4.978395 -0.047068 0.366283 5 H 0.366283 -0.041980 0.005506 -0.047068 0.592957 -0.006582 6 H -0.047069 0.005506 -0.041981 0.366283 -0.006582 0.592958 7 C -0.033691 0.347105 -0.048206 -0.017402 0.002220 0.000008 8 H 0.002430 -0.063394 0.003266 0.001583 0.000333 0.000010 9 C -0.017402 -0.048208 0.347106 -0.033690 0.000008 0.002220 10 H 0.001583 0.003267 -0.063389 0.002429 0.000010 0.000333 11 H 0.006776 -0.000011 0.370090 -0.035311 -0.000131 -0.005881 12 H -0.035310 0.370089 -0.000011 0.006776 -0.005881 -0.000131 13 C -0.033368 -0.039854 0.345635 -0.025716 -0.000176 0.003483 14 H 0.000880 0.001503 -0.033510 0.005133 0.000019 -0.000181 15 H 0.002125 0.001613 -0.030500 -0.004798 -0.000003 0.000493 16 C -0.025715 0.345634 -0.039854 -0.033368 0.003483 -0.000176 17 H 0.005133 -0.033510 0.001503 0.000880 -0.000181 0.000019 18 H -0.004799 -0.030498 0.001613 0.002125 0.000493 -0.000003 19 O 0.000846 -0.001099 -0.045173 0.002474 0.000003 -0.000051 20 O 0.002474 -0.045168 -0.001097 0.000846 -0.000051 0.000003 21 C -0.000127 0.001073 0.001075 -0.000127 0.000001 0.000001 22 H -0.000110 0.002677 0.002677 -0.000110 0.000000 0.000000 23 H 0.000015 -0.000425 -0.000426 0.000015 0.000000 0.000000 7 8 9 10 11 12 1 C -0.033691 0.002430 -0.017402 0.001583 0.006776 -0.035310 2 C 0.347105 -0.063394 -0.048208 0.003267 -0.000011 0.370089 3 C -0.048206 0.003266 0.347106 -0.063389 0.370090 -0.000011 4 C -0.017402 0.001583 -0.033690 0.002429 -0.035311 0.006776 5 H 0.002220 0.000333 0.000008 0.000010 -0.000131 -0.005881 6 H 0.000008 0.000010 0.002220 0.000333 -0.005881 -0.000131 7 C 4.895965 0.375353 0.330848 -0.036493 0.005516 -0.036974 8 H 0.375353 0.614994 -0.036490 -0.006018 -0.000168 -0.004994 9 C 0.330848 -0.036490 4.895979 0.375351 -0.036973 0.005517 10 H -0.036493 -0.006018 0.375351 0.614996 -0.004994 -0.000168 11 H 0.005516 -0.000168 -0.036973 -0.004994 0.610100 0.000000 12 H -0.036974 -0.004994 0.005517 -0.000168 0.000000 0.610101 13 C -0.024579 0.000110 -0.025785 0.006120 -0.040577 0.005162 14 H 0.002526 -0.000040 -0.009893 0.000255 -0.001201 -0.000134 15 H 0.000201 0.000008 0.004510 -0.000159 -0.002393 -0.000145 16 C -0.025783 0.006120 -0.024579 0.000109 0.005162 -0.040577 17 H -0.009892 0.000254 0.002526 -0.000040 -0.000134 -0.001201 18 H 0.004510 -0.000159 0.000201 0.000008 -0.000145 -0.002393 19 O -0.032041 0.002698 0.227054 -0.042460 0.000839 -0.000074 20 O 0.227059 -0.042461 -0.032044 0.002697 -0.000074 0.000839 21 C -0.057773 0.005695 -0.057775 0.005694 -0.000360 -0.000360 22 H 0.002007 -0.000609 0.002010 -0.000609 0.000073 0.000073 23 H 0.002833 0.000247 0.002832 0.000247 -0.000002 -0.000002 13 14 15 16 17 18 1 C -0.033368 0.000880 0.002125 -0.025715 0.005133 -0.004799 2 C -0.039854 0.001503 0.001613 0.345634 -0.033510 -0.030498 3 C 0.345635 -0.033510 -0.030500 -0.039854 0.001503 0.001613 4 C -0.025716 0.005133 -0.004798 -0.033368 0.000880 0.002125 5 H -0.000176 0.000019 -0.000003 0.003483 -0.000181 0.000493 6 H 0.003483 -0.000181 0.000493 -0.000176 0.000019 -0.000003 7 C -0.024579 0.002526 0.000201 -0.025783 -0.009892 0.004510 8 H 0.000110 -0.000040 0.000008 0.006120 0.000254 -0.000159 9 C -0.025785 -0.009893 0.004510 -0.024579 0.002526 0.000201 10 H 0.006120 0.000255 -0.000159 0.000109 -0.000040 0.000008 11 H -0.040577 -0.001201 -0.002393 0.005162 -0.000134 -0.000145 12 H 0.005162 -0.000134 -0.000145 -0.040577 -0.001201 -0.002393 13 C 5.086304 0.362106 0.368588 0.357690 -0.032811 -0.030335 14 H 0.362106 0.587263 -0.035695 -0.032810 -0.009997 0.004162 15 H 0.368588 -0.035695 0.591208 -0.030335 0.004162 -0.010651 16 C 0.357690 -0.032810 -0.030335 5.086301 0.362107 0.368589 17 H -0.032811 -0.009997 0.004162 0.362107 0.587275 -0.035697 18 H -0.030335 0.004162 -0.010651 0.368589 -0.035697 0.591207 19 O -0.001633 0.009461 0.000158 0.000883 -0.000389 -0.000019 20 O 0.000882 -0.000389 -0.000019 -0.001630 0.009457 0.000157 21 C 0.000600 -0.000480 0.000015 0.000601 -0.000480 0.000015 22 H -0.001135 0.000190 0.000022 -0.001135 0.000191 0.000022 23 H 0.000148 0.000119 -0.000002 0.000148 0.000119 -0.000002 19 20 21 22 23 1 C 0.000846 0.002474 -0.000127 -0.000110 0.000015 2 C -0.001099 -0.045168 0.001073 0.002677 -0.000425 3 C -0.045173 -0.001097 0.001075 0.002677 -0.000426 4 C 0.002474 0.000846 -0.000127 -0.000110 0.000015 5 H 0.000003 -0.000051 0.000001 0.000000 0.000000 6 H -0.000051 0.000003 0.000001 0.000000 0.000000 7 C -0.032041 0.227059 -0.057773 0.002007 0.002833 8 H 0.002698 -0.042461 0.005695 -0.000609 0.000247 9 C 0.227054 -0.032044 -0.057775 0.002010 0.002832 10 H -0.042460 0.002697 0.005694 -0.000609 0.000247 11 H 0.000839 -0.000074 -0.000360 0.000073 -0.000002 12 H -0.000074 0.000839 -0.000360 0.000073 -0.000002 13 C -0.001633 0.000882 0.000600 -0.001135 0.000148 14 H 0.009461 -0.000389 -0.000480 0.000190 0.000119 15 H 0.000158 -0.000019 0.000015 0.000022 -0.000002 16 C 0.000883 -0.001630 0.000601 -0.001135 0.000148 17 H -0.000389 0.009457 -0.000480 0.000191 0.000119 18 H -0.000019 0.000157 0.000015 0.000022 -0.000002 19 O 8.257476 -0.048517 0.264207 -0.053415 -0.033592 20 O -0.048517 8.257456 0.264214 -0.053411 -0.033594 21 C 0.264207 0.264214 4.641986 0.352782 0.373226 22 H -0.053415 -0.053411 0.352782 0.701809 -0.073474 23 H -0.033592 -0.033594 0.373226 -0.073474 0.617845 Mulliken charges: 1 1 C -0.118216 2 C -0.148796 3 C -0.148795 4 C -0.118212 5 H 0.130736 6 H 0.130736 7 C 0.126683 8 H 0.141231 9 C 0.126678 10 H 0.141230 11 H 0.129801 12 H 0.129801 13 C -0.280860 14 H 0.150713 15 H 0.141597 16 C -0.280864 17 H 0.150707 18 H 0.141599 19 O -0.507635 20 O -0.507628 21 C 0.206299 22 H 0.119473 23 H 0.143722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012519 2 C -0.018995 3 C -0.018993 4 C 0.012524 7 C 0.267914 9 C 0.267908 13 C 0.011450 16 C 0.011441 19 O -0.507635 20 O -0.507628 21 C 0.469494 APT charges: 1 1 C -0.029111 2 C 0.045591 3 C 0.045600 4 C -0.029106 5 H 0.006840 6 H 0.006840 7 C 0.439894 8 H -0.066531 9 C 0.439878 10 H -0.066540 11 H -0.046242 12 H -0.046242 13 C 0.072399 14 H -0.023015 15 H -0.039031 16 C 0.072403 17 H -0.023025 18 H -0.039032 19 O -0.690623 20 O -0.690626 21 C 0.841335 22 H -0.105717 23 H -0.075940 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022271 2 C -0.000651 3 C -0.000642 4 C -0.022266 7 C 0.373363 9 C 0.373337 13 C 0.010354 16 C 0.010346 19 O -0.690623 20 O -0.690626 21 C 0.659679 Electronic spatial extent (au): = 1323.8316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3961 Y= 0.0001 Z= 0.1074 Tot= 1.4002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4608 YY= -66.6801 ZZ= -63.5025 XY= 0.0002 XZ= -2.2509 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4203 YY= -1.7990 ZZ= 1.3786 XY= 0.0002 XZ= -2.2509 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0210 YYY= 0.0009 ZZZ= -2.8523 XYY= 8.7966 XXY= -0.0008 XXZ= 1.5974 XZZ= -5.9699 YZZ= -0.0003 YYZ= -2.2181 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6791 YYYY= -446.1362 ZZZZ= -383.2219 XXXY= 0.0029 XXXZ= -18.3529 YYYX= 0.0008 YYYZ= 0.0001 ZZZX= 7.7484 ZZZY= 0.0012 XXYY= -234.1601 XXZZ= -209.6009 YYZZ= -135.8006 XXYZ= 0.0004 YYXZ= -4.0970 ZZXY= -0.0008 N-N= 6.768650014014D+02 E-N=-2.518922164233D+03 KE= 4.960157299440D+02 Exact polarizability: 96.226 0.000 87.400 -6.490 0.001 78.986 Approx polarizability: 131.483 0.001 142.570 -10.747 0.002 114.203 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 --- -9.1116 -1.7414 -0.0012 -0.0011 -0.0010 6.7432 Low frequencies --- 109.3422 159.8528 236.6344 Diagonal vibrational polarizability: 12.0828849 3.4695475 9.7799522 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 -- 109.3404 159.8508 236.6338 Red. masses -- 5.2681 2.3092 4.1919 Frc consts -- 0.0371 0.0348 0.1383 IR Inten -- 0.0519 7.8233 4.4625 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 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 3 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 5 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 6 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 7 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 8 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 9 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 10 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 11 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 12 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 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 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 17 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 18 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 19 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 20 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 21 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 22 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 23 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 250.3890 349.9567 366.8699 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0724 1.3637 0.0506 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 0.00 -0.01 -0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 3 6 0.00 -0.01 0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 4 6 -0.01 -0.03 -0.03 0.08 0.00 0.13 0.03 0.17 0.01 5 1 0.03 -0.03 0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 6 1 -0.03 -0.03 -0.04 0.26 0.00 0.48 0.08 0.24 0.02 7 6 0.01 -0.01 -0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 8 1 -0.02 -0.02 -0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 9 6 -0.01 -0.01 0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 10 1 0.02 -0.02 0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 11 1 -0.01 -0.01 0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 12 1 0.01 -0.01 -0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 13 6 0.17 0.01 0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 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 6 -0.17 0.01 -0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 17 1 -0.36 -0.17 -0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 18 1 -0.39 0.21 0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 19 8 -0.04 0.02 -0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 20 8 0.04 0.02 0.05 -0.07 0.00 0.00 0.21 0.03 0.08 21 6 0.00 0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 22 1 0.00 -0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 23 1 0.00 0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 7 8 9 A A A Frequencies -- 397.2805 489.1229 584.4383 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4113 1.9200 0.3603 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 0.10 0.04 0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 3 6 -0.10 0.04 -0.10 0.17 0.02 0.00 -0.19 0.09 0.02 4 6 -0.14 0.02 -0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 5 1 0.26 -0.01 0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 6 1 -0.26 -0.01 -0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 7 6 0.09 -0.09 0.04 -0.02 0.00 0.11 0.09 0.03 0.00 8 1 0.18 -0.07 0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 9 6 -0.09 -0.09 -0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 10 1 -0.18 -0.07 -0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 11 1 -0.02 0.04 0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 12 1 0.02 0.04 -0.05 0.22 -0.03 0.00 0.09 0.10 0.12 13 6 -0.03 0.16 -0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 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 6 0.03 0.16 0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 17 1 0.01 0.17 0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 18 1 0.02 0.09 0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 19 8 -0.08 -0.09 0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 20 8 0.08 -0.09 -0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 21 6 0.00 -0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 22 1 0.00 -0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 23 1 0.00 0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 10 11 12 A A A Frequencies -- 621.1083 638.8540 717.0314 Red. masses -- 3.7255 5.9226 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3727 4.0474 37.2639 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 0.02 0.03 -0.13 0.03 0.30 -0.01 0.02 0.03 0.02 3 6 -0.02 0.03 0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 4 6 -0.16 0.06 -0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 5 1 0.31 -0.02 0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 6 1 -0.31 -0.02 -0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 7 6 -0.05 0.05 -0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 8 1 -0.20 -0.07 -0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 9 6 0.05 0.05 0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 10 1 0.20 -0.07 0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 11 1 -0.02 0.03 -0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 12 1 0.02 0.03 0.05 0.10 0.29 -0.04 0.03 0.03 0.03 13 6 -0.01 -0.11 0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 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 6 0.01 -0.11 -0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 17 1 0.07 -0.04 -0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 18 1 0.07 -0.09 -0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 19 8 0.04 0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 20 8 -0.04 0.02 0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 21 6 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 22 1 0.00 -0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 23 1 0.00 -0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 13 14 15 A A A Frequencies -- 743.9912 793.4580 797.3712 Red. masses -- 9.8932 5.1446 3.9112 Frc consts -- 3.2264 1.9083 1.4652 IR Inten -- 0.2185 5.1105 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 -0.04 -0.04 -0.01 -0.08 0.11 -0.01 -0.08 -0.20 0.02 3 6 -0.04 0.04 -0.01 0.08 0.11 0.01 -0.08 0.20 0.02 4 6 -0.03 0.00 0.00 0.11 -0.10 -0.05 0.03 0.01 0.03 5 1 -0.02 0.01 0.04 -0.15 -0.03 0.06 -0.16 0.15 -0.10 6 1 -0.02 -0.01 0.04 0.15 -0.03 -0.06 -0.17 -0.15 -0.10 7 6 0.12 -0.17 0.00 0.02 0.20 -0.14 0.03 -0.11 0.18 8 1 0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 -0.25 0.13 9 6 0.12 0.17 0.00 -0.02 0.20 0.15 0.03 0.11 0.18 10 1 0.03 0.05 0.05 0.01 0.16 0.18 0.17 0.25 0.13 11 1 -0.16 0.04 -0.07 -0.22 0.11 -0.06 -0.20 0.20 0.04 12 1 -0.16 -0.04 -0.07 0.22 0.11 0.06 -0.20 -0.20 0.04 13 6 0.00 0.01 -0.03 0.06 -0.02 -0.02 -0.03 0.08 -0.16 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 6 0.00 -0.01 -0.03 -0.06 -0.02 0.02 -0.03 -0.08 -0.16 17 1 0.01 -0.02 -0.01 0.07 -0.07 0.31 0.07 0.02 -0.06 18 1 0.02 0.00 -0.06 0.09 -0.05 -0.19 0.08 -0.13 -0.28 19 8 0.05 0.48 -0.04 -0.18 -0.15 0.05 0.02 -0.06 -0.03 20 8 0.05 -0.48 -0.04 0.18 -0.15 -0.05 0.02 0.06 -0.03 21 6 -0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 -0.04 22 1 -0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 -0.05 23 1 -0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 16 17 18 A A A Frequencies -- 832.7658 835.2432 870.3121 Red. masses -- 1.5259 2.6285 2.1868 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4232 4.5318 7.1583 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 -0.02 0.05 -0.02 0.00 -0.11 0.03 0.04 -0.02 0.10 3 6 -0.02 -0.05 -0.02 0.00 -0.11 -0.03 0.04 0.02 0.10 4 6 0.06 -0.01 -0.04 0.06 0.03 -0.04 -0.03 0.00 -0.03 5 1 0.07 0.02 -0.02 -0.14 0.20 0.13 0.07 0.01 0.19 6 1 0.07 -0.01 -0.02 0.14 0.20 -0.13 0.07 -0.01 0.19 7 6 0.02 0.00 0.03 0.06 0.06 0.09 0.02 0.10 -0.06 8 1 -0.01 -0.08 0.00 0.15 0.24 0.17 0.01 0.28 0.02 9 6 0.02 0.00 0.03 -0.06 0.06 -0.09 0.02 -0.10 -0.06 10 1 -0.01 0.08 0.00 -0.15 0.24 -0.17 0.01 -0.28 0.02 11 1 0.00 -0.05 -0.07 -0.03 -0.11 -0.13 0.19 0.02 0.38 12 1 0.00 0.05 -0.07 0.03 -0.11 0.13 0.19 -0.02 0.38 13 6 -0.10 -0.05 0.04 -0.02 0.01 0.18 -0.03 0.13 -0.08 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 6 -0.10 0.05 0.04 0.02 0.01 -0.18 -0.03 -0.13 -0.08 17 1 0.19 0.34 0.34 0.01 0.16 -0.33 0.11 0.03 0.05 18 1 0.23 -0.28 -0.23 -0.01 0.16 -0.23 0.10 -0.31 -0.15 19 8 -0.01 0.00 0.00 -0.03 -0.04 0.03 -0.02 0.02 0.01 20 8 -0.01 0.00 0.00 0.03 -0.04 -0.03 -0.02 -0.02 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 22 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.03 23 1 0.00 0.00 -0.01 0.00 0.10 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 952.4047 962.5253 964.1259 Red. masses -- 2.2599 2.4479 1.3995 Frc consts -- 1.2078 1.3362 0.7664 IR Inten -- 14.9792 0.2374 0.0044 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 0.08 -0.04 0.02 -0.13 0.11 0.05 0.03 0.01 -0.01 3 6 -0.08 -0.04 -0.02 -0.13 -0.11 0.05 -0.03 0.01 0.01 4 6 0.07 0.02 -0.08 0.14 -0.04 -0.07 0.09 0.00 0.07 5 1 -0.35 0.22 -0.19 0.14 0.05 -0.10 0.20 0.08 0.62 6 1 0.35 0.22 0.19 0.14 -0.05 -0.10 -0.20 0.08 -0.62 7 6 0.01 0.00 -0.12 -0.02 0.01 0.01 -0.02 -0.01 -0.02 8 1 0.07 -0.18 -0.19 -0.02 -0.02 -0.01 -0.04 -0.05 -0.03 9 6 -0.01 0.00 0.12 -0.02 -0.01 0.01 0.02 -0.01 0.02 10 1 -0.07 -0.18 0.19 -0.02 0.02 -0.01 0.04 -0.05 0.03 11 1 -0.25 -0.05 -0.02 -0.41 -0.12 0.24 -0.10 0.00 0.05 12 1 0.25 -0.05 0.02 -0.41 0.12 0.24 0.10 0.00 -0.05 13 6 -0.05 0.01 -0.02 0.01 0.08 -0.01 -0.04 -0.01 -0.02 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 6 0.05 0.01 0.02 0.01 -0.08 -0.01 0.04 -0.01 0.02 17 1 -0.03 0.06 -0.18 -0.06 -0.37 0.10 -0.03 -0.01 -0.12 18 1 -0.04 0.00 0.17 -0.09 0.07 0.04 -0.05 -0.02 0.15 19 8 -0.01 0.07 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 20 8 0.01 0.07 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 21 6 0.00 -0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 1 0.00 -0.08 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 -- 987.5821 999.4900 1025.1705 Red. masses -- 2.7311 4.8967 4.5449 Frc consts -- 1.5694 2.8821 2.8143 IR Inten -- 37.0474 16.6000 10.8140 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 -0.05 -0.08 0.05 -0.03 0.01 0.01 -0.04 0.25 -0.01 3 6 0.05 -0.08 -0.05 -0.03 -0.01 0.01 0.04 0.25 0.01 4 6 -0.06 0.02 0.11 -0.02 -0.01 -0.02 0.09 -0.09 -0.05 5 1 0.29 -0.11 0.16 0.04 -0.04 0.02 -0.07 -0.13 0.05 6 1 -0.29 -0.11 -0.16 0.04 0.04 0.02 0.07 -0.13 -0.05 7 6 0.09 0.05 -0.05 0.25 -0.09 -0.12 0.14 -0.08 0.11 8 1 0.27 0.01 -0.06 0.34 -0.06 -0.10 0.30 -0.20 0.07 9 6 -0.09 0.05 0.05 0.25 0.09 -0.12 -0.14 -0.08 -0.11 10 1 -0.27 0.01 0.06 0.33 0.06 -0.10 -0.30 -0.20 -0.07 11 1 0.20 -0.08 -0.12 -0.29 -0.01 -0.03 0.11 0.25 0.13 12 1 -0.20 -0.08 0.12 -0.29 0.01 -0.03 -0.11 0.25 -0.13 13 6 0.07 0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 0.12 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 6 -0.07 0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 -0.12 17 1 0.04 0.06 0.21 -0.01 -0.07 0.01 0.02 -0.13 -0.04 18 1 0.08 0.07 -0.23 0.00 0.06 -0.03 -0.01 -0.10 -0.08 19 8 -0.03 0.08 0.02 -0.05 -0.15 0.01 0.01 0.09 0.01 20 8 0.03 0.08 -0.02 -0.05 0.15 0.01 -0.01 0.09 -0.01 21 6 0.00 -0.21 0.00 -0.25 0.00 0.21 0.00 -0.14 0.00 22 1 0.00 -0.13 0.00 -0.21 0.00 0.20 0.00 -0.13 0.00 23 1 0.00 -0.30 0.00 -0.26 0.00 0.25 0.00 -0.31 0.00 25 26 27 A A A Frequencies -- 1029.8032 1052.1571 1066.6508 Red. masses -- 2.4746 2.1469 3.1903 Frc consts -- 1.5462 1.4003 2.1386 IR Inten -- 8.0634 1.0833 11.8179 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 0.08 0.05 -0.07 0.01 -0.05 -0.16 0.10 0.00 0.02 3 6 0.08 -0.05 -0.07 -0.01 -0.05 0.16 -0.10 0.00 -0.02 4 6 -0.04 0.01 0.03 0.00 0.04 -0.03 0.04 0.02 0.02 5 1 0.06 -0.20 -0.06 -0.10 0.18 0.05 -0.09 0.17 0.10 6 1 0.06 0.20 -0.06 0.10 0.18 -0.05 0.09 0.17 -0.10 7 6 -0.05 -0.10 -0.01 0.07 0.05 0.07 0.16 -0.05 -0.07 8 1 -0.12 -0.41 -0.13 0.09 0.17 0.12 -0.02 -0.05 -0.06 9 6 -0.05 0.10 -0.01 -0.07 0.05 -0.07 -0.16 -0.05 0.07 10 1 -0.12 0.41 -0.13 -0.09 0.17 -0.12 0.02 -0.05 0.06 11 1 0.04 -0.04 0.00 -0.02 -0.06 0.54 -0.35 -0.01 -0.01 12 1 0.05 0.04 0.00 0.02 -0.06 -0.54 0.35 -0.01 0.01 13 6 -0.01 0.18 0.06 0.02 -0.02 -0.07 0.12 0.00 0.01 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 6 -0.01 -0.18 0.06 -0.02 -0.02 0.07 -0.12 0.00 -0.01 17 1 0.03 -0.15 0.10 -0.02 -0.11 0.14 0.07 0.08 0.30 18 1 0.01 -0.36 0.14 0.01 -0.12 0.09 0.12 -0.06 -0.33 19 8 0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 -0.05 -0.07 20 8 0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 -0.05 0.07 21 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 22 1 0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 -0.10 0.00 23 1 -0.02 0.00 0.04 0.00 0.01 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 1092.5889 1117.4935 1138.1378 Red. masses -- 2.8444 2.7894 2.1738 Frc consts -- 2.0006 2.0524 1.6591 IR Inten -- 24.3466 12.5921 130.4053 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 0.06 0.03 0.16 -0.09 -0.01 -0.01 0.02 -0.01 -0.01 3 6 0.06 -0.03 0.16 0.09 -0.01 0.01 0.02 0.01 -0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 0.01 0.01 5 1 0.18 -0.17 0.05 0.03 -0.08 -0.01 0.13 -0.27 -0.08 6 1 0.18 0.17 0.05 -0.03 -0.08 0.01 0.13 0.27 -0.08 7 6 -0.11 -0.13 -0.06 0.15 0.04 -0.12 0.08 -0.04 -0.02 8 1 0.00 -0.18 -0.08 0.13 0.22 -0.04 0.02 0.27 0.11 9 6 -0.11 0.13 -0.06 -0.15 0.04 0.12 0.08 0.04 -0.02 10 1 0.00 0.18 -0.08 -0.13 0.22 0.04 0.02 -0.27 0.11 11 1 -0.26 -0.04 0.24 0.40 0.00 0.04 -0.29 0.01 -0.15 12 1 -0.26 0.04 0.24 -0.40 0.00 -0.04 -0.29 -0.01 -0.15 13 6 0.02 -0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 0.01 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 6 0.02 0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 0.01 17 1 0.04 0.34 -0.21 -0.07 -0.09 -0.27 0.01 0.06 -0.06 18 1 0.02 -0.11 0.08 -0.10 0.12 0.27 0.02 -0.14 0.07 19 8 0.04 -0.02 0.00 0.07 -0.04 -0.05 -0.09 0.03 0.09 20 8 0.04 0.02 0.00 -0.07 -0.04 0.05 -0.09 -0.03 0.09 21 6 -0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.19 22 1 0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 -0.21 23 1 -0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 0.24 31 32 33 A A A Frequencies -- 1155.0805 1169.3516 1191.2119 Red. masses -- 1.2968 1.0812 2.0003 Frc consts -- 1.0194 0.8711 1.6724 IR Inten -- 26.4589 8.3680 110.8663 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 0.01 0.02 0.03 0.01 0.02 0.02 -0.02 -0.01 -0.02 3 6 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.01 -0.02 4 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 0.00 5 1 -0.22 0.43 0.14 -0.16 0.30 0.08 0.05 -0.10 -0.04 6 1 -0.22 -0.43 0.14 -0.16 -0.30 0.08 0.05 0.10 -0.04 7 6 0.02 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 0.05 0.03 8 1 -0.04 -0.23 -0.11 0.07 0.23 0.10 0.07 0.18 0.08 9 6 0.02 0.04 -0.03 -0.02 0.01 0.00 -0.05 -0.05 0.03 10 1 -0.04 0.23 -0.11 0.07 -0.23 0.10 0.07 -0.18 0.08 11 1 0.24 -0.02 0.02 -0.15 -0.02 -0.32 0.00 0.01 -0.09 12 1 0.24 0.02 0.02 -0.15 0.02 -0.32 0.00 -0.01 -0.09 13 6 0.00 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 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 6 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.01 -0.11 0.08 0.01 -0.01 -0.02 0.00 -0.04 0.04 18 1 0.00 0.05 -0.04 -0.01 -0.34 0.25 -0.01 -0.04 0.04 19 8 -0.02 0.01 0.04 0.01 -0.01 -0.01 0.11 0.00 -0.02 20 8 -0.02 -0.01 0.04 0.01 0.01 -0.01 0.11 0.00 -0.02 21 6 -0.02 0.00 -0.09 0.01 0.00 0.03 -0.21 0.00 -0.04 22 1 0.29 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 -- 1208.3835 1219.2728 1268.6822 Red. masses -- 1.2855 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3812 0.0096 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 0.01 -0.02 0.07 0.00 0.00 0.00 0.04 0.01 0.01 3 6 0.01 0.02 0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 4 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 5 1 0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 6 1 0.13 0.21 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 8 1 0.06 0.05 0.02 -0.02 -0.07 -0.03 -0.05 0.15 0.03 9 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.03 10 1 0.06 -0.05 0.02 0.02 -0.07 0.03 0.05 0.15 -0.03 11 1 0.20 0.03 -0.31 0.00 0.00 -0.04 0.34 0.01 0.06 12 1 0.20 -0.03 -0.31 0.00 0.00 0.04 -0.34 0.01 -0.06 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 0.01 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 6 -0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 17 1 -0.02 -0.40 0.34 0.00 0.00 -0.01 0.04 0.40 -0.13 18 1 -0.01 0.02 -0.05 0.01 0.01 -0.01 0.04 -0.39 0.10 19 8 0.00 -0.01 0.00 0.02 0.02 0.02 0.00 0.00 0.00 20 8 0.00 0.01 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 23 1 0.03 0.00 -0.05 0.00 0.71 0.00 0.00 0.03 0.00 37 38 39 A A A Frequencies -- 1289.1727 1303.4505 1326.1201 Red. masses -- 1.4869 1.6397 1.2621 Frc consts -- 1.4560 1.6413 1.3077 IR Inten -- 3.0134 0.5973 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 0.11 0.02 -0.02 -0.02 0.00 -0.11 -0.08 -0.01 0.01 3 6 0.11 -0.02 -0.02 0.02 0.00 0.11 0.08 -0.01 -0.01 4 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 5 1 -0.08 0.14 0.07 -0.04 0.04 0.02 0.11 -0.13 -0.05 6 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 -0.11 -0.13 0.05 7 6 -0.02 -0.06 0.02 0.05 0.02 0.06 -0.01 0.03 0.02 8 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 0.33 -0.26 -0.09 9 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 0.01 0.03 -0.02 10 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 -0.33 -0.26 0.09 11 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 -0.33 -0.02 0.14 12 1 -0.27 0.03 0.08 -0.04 0.02 0.53 0.33 -0.02 -0.14 13 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 0.01 -0.01 0.01 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 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 -0.01 -0.01 -0.01 17 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 0.01 0.23 -0.15 18 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 -0.21 0.11 19 8 0.01 -0.02 -0.02 0.00 0.00 0.00 0.02 -0.02 -0.02 20 8 0.01 0.02 -0.02 0.00 0.00 0.00 -0.02 -0.02 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 22 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 40 41 42 A A A Frequencies -- 1338.2053 1348.1809 1372.8794 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3682 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 -0.05 0.01 -0.01 0.04 0.01 0.05 0.09 -0.05 -0.01 3 6 0.05 0.01 0.01 -0.04 0.01 -0.05 0.09 0.05 -0.01 4 6 0.02 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 5 1 0.13 -0.22 -0.07 0.07 -0.15 -0.04 -0.03 0.03 0.03 6 1 -0.13 -0.22 0.07 -0.07 -0.15 0.04 -0.03 -0.03 0.03 7 6 0.01 -0.07 -0.03 -0.01 0.03 0.01 0.00 0.12 0.00 8 1 -0.13 0.43 0.17 -0.07 -0.14 -0.06 0.06 -0.34 -0.19 9 6 -0.01 -0.07 0.03 0.01 0.03 -0.01 0.00 -0.12 0.00 10 1 0.13 0.43 -0.17 0.07 -0.14 0.06 0.06 0.34 -0.19 11 1 -0.34 0.00 -0.04 0.14 0.00 0.35 -0.47 0.04 0.00 12 1 0.34 0.00 0.04 -0.14 0.00 -0.35 -0.47 -0.04 0.00 13 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 -0.01 -0.05 -0.02 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 6 0.00 -0.02 0.03 0.00 -0.07 0.06 -0.01 0.05 -0.02 17 1 -0.01 0.15 -0.12 0.00 0.18 -0.17 -0.01 -0.19 0.20 18 1 0.02 0.05 -0.05 0.03 0.37 -0.29 0.00 -0.08 0.06 19 8 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 0.01 20 8 0.02 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 -0.18 0.00 0.00 0.07 0.00 -0.01 0.00 0.00 23 1 0.00 -0.13 0.00 0.00 0.05 0.00 -0.02 0.00 0.04 43 44 45 A A A Frequencies -- 1379.6332 1394.4714 1397.2974 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2717 0.2833 1.3810 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 0.02 0.03 0.02 -0.07 0.01 0.06 0.01 0.00 -0.08 3 6 0.02 -0.03 0.02 0.07 0.01 -0.06 0.01 0.00 -0.08 4 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 -0.01 -0.01 0.01 5 1 0.00 0.02 0.00 -0.10 0.26 0.05 -0.02 0.02 0.00 6 1 0.00 -0.02 0.00 0.10 0.26 -0.05 -0.02 -0.02 0.00 7 6 -0.06 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.05 0.00 8 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 0.42 0.14 0.09 9 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 -0.03 0.05 0.00 10 1 0.57 0.06 -0.04 0.51 -0.13 0.05 0.42 -0.14 0.09 11 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 0.08 -0.01 0.43 12 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 0.08 0.01 0.43 13 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 -0.06 -0.01 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 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 0.06 -0.01 17 1 0.01 0.13 -0.10 0.01 0.10 -0.10 0.01 -0.14 0.19 18 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 -0.03 -0.11 0.15 19 8 -0.01 0.02 0.02 -0.02 0.01 0.03 -0.01 0.00 0.01 20 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 -0.01 0.00 0.01 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 23 1 0.02 0.00 -0.03 0.00 -0.20 0.00 0.02 0.00 -0.04 46 47 48 A A A Frequencies -- 1410.5403 1458.0813 1523.1326 Red. masses -- 1.4968 1.2766 1.0745 Frc consts -- 1.7547 1.5990 1.4687 IR Inten -- 0.5752 9.2597 1.1228 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 -0.02 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 3 6 0.02 0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 4 6 -0.08 -0.06 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.20 0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 6 1 0.20 0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 7 6 -0.05 -0.04 -0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 8 1 0.35 0.20 0.07 -0.18 0.08 0.03 -0.01 0.00 0.00 9 6 0.05 -0.04 0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 10 1 -0.35 0.20 -0.07 0.18 0.08 -0.03 0.01 0.00 0.00 11 1 -0.05 0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 -0.01 12 1 0.05 0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 0.01 13 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 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 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 17 1 0.01 0.16 -0.10 0.00 -0.01 0.00 0.29 0.27 0.32 18 1 0.01 0.16 -0.11 0.00 -0.01 0.01 -0.32 0.24 0.28 19 8 0.00 0.00 -0.01 0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.00 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 23 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9162 1590.5839 1688.6087 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4815 4.9268 1.0687 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 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 0.02 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 -0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 -0.19 7 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 8 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 -0.03 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 10 1 -0.03 0.00 0.00 0.01 0.00 0.01 -0.04 0.03 0.00 11 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 -0.13 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 -0.13 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 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 0.05 -0.04 0.00 0.05 16 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 17 1 0.29 0.26 0.31 0.05 0.05 0.04 0.04 0.01 0.06 18 1 -0.32 0.24 0.27 -0.05 0.03 0.05 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 0.07 0.00 -0.05 0.00 0.00 0.00 22 1 0.11 0.00 -0.02 -0.70 0.00 0.07 0.00 0.00 0.00 23 1 0.02 0.00 -0.11 -0.13 0.00 0.67 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4125 3066.3914 3068.3255 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0790 IR Inten -- 101.8049 16.4991 90.0217 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 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.00 0.01 -0.01 0.00 0.03 -0.07 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 -0.01 0.00 0.03 0.07 0.00 0.04 0.10 11 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 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 -0.25 -0.02 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 17 1 -0.01 0.00 0.01 -0.40 0.16 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.40 0.17 0.26 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.07 0.00 0.00 0.00 0.08 0.00 0.04 22 1 -0.14 0.00 -0.97 0.00 0.00 0.00 -0.01 0.00 -0.17 23 1 0.18 0.00 0.07 0.00 0.00 0.00 -0.94 0.00 -0.24 55 56 57 A A A Frequencies -- 3073.5196 3076.0720 3087.1151 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0513 5.9232 6.1029 IR Inten -- 1.7458 33.7298 74.9695 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 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 8 1 -0.01 -0.26 0.64 0.00 0.02 -0.04 -0.01 -0.24 0.57 9 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 10 1 0.01 -0.26 -0.64 0.00 -0.02 -0.04 -0.01 0.24 0.57 11 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 12 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 13 6 0.00 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 14 1 0.06 0.02 -0.03 -0.40 -0.16 0.19 -0.07 -0.03 0.04 15 1 -0.06 0.02 -0.04 0.38 -0.16 0.24 0.09 -0.04 0.06 16 6 0.00 0.00 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 17 1 -0.06 0.02 0.03 -0.40 0.16 0.19 -0.07 0.03 0.04 18 1 0.06 0.03 0.04 0.38 0.16 0.24 0.09 0.04 0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 -0.05 0.00 -0.01 0.14 0.00 0.03 58 59 60 A A A Frequencies -- 3095.8766 3099.6144 3100.3932 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2379 0.1994 5.5076 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.02 6 1 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 0.12 0.29 11 1 -0.02 0.68 0.01 0.00 0.03 0.00 -0.02 0.61 0.01 12 1 0.02 0.68 -0.01 0.00 0.03 0.00 -0.02 -0.61 0.01 13 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 -0.01 0.01 14 1 0.08 0.03 -0.04 -0.42 -0.18 0.22 0.11 0.04 -0.05 15 1 -0.05 0.02 -0.03 -0.37 0.17 -0.25 -0.09 0.04 -0.06 16 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 0.01 0.01 17 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 0.11 -0.04 -0.05 18 1 0.05 0.02 0.03 0.37 0.17 0.26 -0.09 -0.04 -0.06 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 61 62 63 A A A Frequencies -- 3119.0263 3183.2180 3205.5088 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4814 6.6695 IR Inten -- 41.4628 8.3749 31.6050 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 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.05 0.04 0.02 5 1 0.00 0.00 0.00 0.52 0.39 -0.26 0.52 0.40 -0.26 6 1 0.00 0.00 0.00 -0.52 0.39 0.26 0.52 -0.40 -0.26 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.07 0.00 0.00 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 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.218581528.163541667.68301 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): 2.01148 1.18099 1.08218 Zero-point vibrational energy 525835.8 (Joules/Mol) 125.67777 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.32 229.99 340.46 360.25 503.51 (Kelvin) 527.84 571.60 703.74 840.88 893.64 919.17 1031.65 1070.44 1141.61 1147.24 1198.16 1201.73 1252.18 1370.30 1384.86 1387.16 1420.91 1438.04 1474.99 1481.66 1513.82 1534.67 1571.99 1607.82 1637.52 1661.90 1682.43 1713.89 1738.59 1754.26 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.26 1984.98 2006.33 2010.40 2029.45 2097.85 2191.45 2217.03 2288.49 2429.53 4291.02 4411.85 4414.63 4422.10 4425.78 4441.66 4454.27 4459.65 4460.77 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167560 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417320 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.783 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 17.600 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.552 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 0.846890D-77 -77.072173 -177.465237 Total V=0 0.112243D+16 15.050160 34.654273 Vib (Bot) 0.212232D-90 -90.673190 -208.782735 Vib (Bot) 1 0.187342D+01 0.272635 0.627765 Vib (Bot) 2 0.126477D+01 0.102012 0.234892 Vib (Bot) 3 0.829889D+00 -0.080980 -0.186463 Vib (Bot) 4 0.779330D+00 -0.108278 -0.249320 Vib (Bot) 5 0.527222D+00 -0.278007 -0.640134 Vib (Bot) 6 0.497307D+00 -0.303375 -0.698548 Vib (Bot) 7 0.449532D+00 -0.347239 -0.799548 Vib (Bot) 8 0.339246D+00 -0.469486 -1.081030 Vib (Bot) 9 0.259573D+00 -0.585741 -1.348718 Vib (V=0) 0.281283D+02 1.449143 3.336775 Vib (V=0) 1 0.243899D+01 0.387211 0.891586 Vib (V=0) 2 0.186002D+01 0.269517 0.620586 Vib (V=0) 3 0.146887D+01 0.166984 0.384496 Vib (V=0) 4 0.142594D+01 0.154100 0.354828 Vib (V=0) 5 0.122661D+01 0.088707 0.204255 Vib (V=0) 6 0.120521D+01 0.081061 0.186650 Vib (V=0) 7 0.117237D+01 0.069064 0.159026 Vib (V=0) 8 0.110422D+01 0.043058 0.099144 Vib (V=0) 9 0.106336D+01 0.026682 0.061437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541299D+06 5.733437 13.201727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070762 -0.000048065 0.000038886 2 6 -0.000072552 0.000031773 -0.000027898 3 6 -0.000073529 -0.000033152 -0.000025558 4 6 0.000070266 0.000047668 0.000038411 5 1 0.000000474 -0.000008228 -0.000004450 6 1 0.000000531 0.000008223 -0.000004606 7 6 0.000054898 -0.000087385 -0.000022309 8 1 0.000019685 0.000014899 0.000026489 9 6 0.000058356 0.000088883 -0.000018952 10 1 0.000018466 -0.000013421 0.000027263 11 1 0.000000581 -0.000013028 0.000003582 12 1 0.000000285 0.000013179 0.000003997 13 6 -0.000002606 -0.000059444 0.000020369 14 1 -0.000042770 0.000008727 -0.000009494 15 1 0.000010298 0.000011045 0.000020453 16 6 -0.000001633 0.000059435 0.000023200 17 1 -0.000042929 -0.000008464 -0.000010609 18 1 0.000010135 -0.000010545 0.000020076 19 8 -0.000075976 0.000086766 -0.000083367 20 8 -0.000077002 -0.000090330 -0.000077272 21 6 0.000225856 0.000001328 0.000204202 22 1 -0.000058829 -0.000000971 -0.000115094 23 1 -0.000092771 0.000001106 -0.000027321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225856 RMS 0.000057743 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000108814 RMS 0.000024669 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 --- 0.00336 0.00348 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02284 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04109 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 0.09558 0.09872 0.10192 Eigenvalues --- 0.10741 0.11117 0.11252 0.11538 0.12616 Eigenvalues --- 0.17422 0.18023 0.19607 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24770 0.25538 0.26824 Eigenvalues --- 0.27084 0.29636 0.30007 0.31822 0.32073 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= 70.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045441 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86232 -0.00009 0.00000 -0.00033 -0.00033 2.86200 R2 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R5 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R6 2.93675 0.00003 0.00000 0.00012 0.00012 2.93687 R7 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R8 2.93124 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R10 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R11 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R12 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R13 2.93784 0.00007 0.00000 0.00038 0.00038 2.93822 R14 2.69873 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R15 2.06805 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R16 2.69875 -0.00005 0.00000 -0.00021 -0.00021 2.69854 R17 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R18 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R19 2.93779 -0.00003 0.00000 -0.00027 -0.00027 2.93752 R20 2.06901 -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 0.00039 0.00039 2.66936 R23 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R24 2.08389 -0.00011 0.00000 -0.00043 -0.00043 2.08345 R25 2.07299 -0.00008 0.00000 -0.00036 -0.00036 2.07262 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A3 2.16224 0.00000 0.00000 0.00001 0.00001 2.16225 A4 1.85619 0.00000 0.00000 -0.00008 -0.00008 1.85611 A5 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A6 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A7 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A8 1.89970 0.00004 0.00000 0.00025 0.00025 1.89995 A9 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A10 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A11 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A12 1.88608 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A13 1.91868 -0.00002 0.00000 -0.00006 -0.00006 1.91862 A14 1.89967 0.00004 0.00000 0.00028 0.00028 1.89995 A15 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A16 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A17 2.16223 0.00000 0.00000 0.00001 0.00001 2.16225 A18 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A19 1.91030 0.00001 0.00000 0.00000 0.00000 1.91030 A20 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A21 1.98793 0.00001 0.00000 0.00033 0.00033 1.98825 A22 1.95308 0.00000 0.00000 -0.00005 -0.00005 1.95302 A23 1.86947 -0.00002 0.00000 -0.00015 -0.00015 1.86932 A24 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A25 1.91156 -0.00002 0.00000 -0.00014 -0.00014 1.91142 A26 1.91034 0.00001 0.00000 -0.00004 -0.00004 1.91030 A27 1.98786 0.00001 0.00000 0.00039 0.00039 1.98825 A28 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A29 1.83113 0.00002 0.00000 0.00000 0.00000 1.83113 A30 1.86949 -0.00002 0.00000 -0.00017 -0.00017 1.86932 A31 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A32 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A35 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A36 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.91090 0.00000 0.00000 -0.00001 -0.00001 1.91089 A38 1.90259 -0.00001 0.00000 -0.00009 -0.00009 1.90250 A39 1.90203 0.00001 0.00000 0.00004 0.00004 1.90208 A40 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A41 1.93618 0.00000 0.00000 0.00011 0.00011 1.93630 A42 1.86675 -0.00001 0.00000 -0.00029 -0.00029 1.86646 A43 1.90426 -0.00002 0.00000 -0.00025 -0.00025 1.90401 A44 1.90426 -0.00002 0.00000 -0.00025 -0.00025 1.90401 A45 1.89050 0.00000 0.00000 -0.00023 -0.00023 1.89027 A46 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A47 1.90359 -0.00001 0.00000 -0.00017 -0.00017 1.90341 A48 1.92855 -0.00002 0.00000 -0.00018 -0.00018 1.92838 A49 1.90356 -0.00001 0.00000 -0.00014 -0.00014 1.90341 A50 1.90873 0.00006 0.00000 0.00085 0.00085 1.90958 D1 -1.02905 -0.00002 0.00000 -0.00023 -0.00023 -1.02928 D2 -3.13291 0.00000 0.00000 -0.00014 -0.00014 -3.13305 D3 1.00826 0.00001 0.00000 0.00001 0.00001 1.00827 D4 2.12764 -0.00002 0.00000 -0.00039 -0.00039 2.12724 D5 0.02377 0.00000 0.00000 -0.00030 -0.00030 0.02348 D6 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.12612 0.00000 0.00000 -0.00017 -0.00017 -3.12629 D9 3.12612 0.00000 0.00000 0.00017 0.00017 3.12629 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -1.17192 0.00001 0.00000 0.00025 0.00025 -1.17167 D12 0.97525 0.00000 0.00000 0.00010 0.00010 0.97534 D13 3.01937 0.00002 0.00000 0.00022 0.00022 3.01958 D14 0.96325 0.00000 0.00000 0.00021 0.00021 0.96346 D15 3.11042 0.00000 0.00000 0.00006 0.00006 3.11048 D16 -1.12865 0.00001 0.00000 0.00018 0.00018 -1.12847 D17 3.08309 0.00001 0.00000 0.00018 0.00018 3.08327 D18 -1.05293 0.00001 0.00000 0.00003 0.00003 -1.05290 D19 0.99119 0.00002 0.00000 0.00016 0.00016 0.99134 D20 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D21 -3.08732 -0.00001 0.00000 -0.00022 -0.00022 -3.08754 D22 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D23 1.05256 0.00001 0.00000 0.00001 0.00001 1.05257 D24 -1.07842 -0.00001 0.00000 -0.00020 -0.00020 -1.07862 D25 -3.11005 0.00001 0.00000 0.00017 0.00017 -3.10988 D26 -3.11947 0.00001 0.00000 0.00003 0.00003 -3.11944 D27 1.03274 0.00000 0.00000 -0.00017 -0.00017 1.03256 D28 -0.99889 0.00001 0.00000 0.00019 0.00019 -0.99870 D29 1.02904 0.00002 0.00000 0.00024 0.00024 1.02928 D30 -2.12766 0.00002 0.00000 0.00041 0.00041 -2.12724 D31 3.13293 0.00000 0.00000 0.00012 0.00012 3.13305 D32 -0.02377 0.00000 0.00000 0.00029 0.00029 -0.02348 D33 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D34 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11839 D35 -0.97516 0.00000 0.00000 -0.00018 -0.00018 -0.97534 D36 1.17202 -0.00001 0.00000 -0.00035 -0.00035 1.17167 D37 -3.01926 -0.00002 0.00000 -0.00033 -0.00033 -3.01958 D38 -3.11036 0.00000 0.00000 -0.00012 -0.00012 -3.11048 D39 -0.96317 0.00000 0.00000 -0.00029 -0.00029 -0.96346 D40 1.12873 -0.00001 0.00000 -0.00027 -0.00027 1.12847 D41 1.05301 -0.00001 0.00000 -0.00012 -0.00012 1.05290 D42 -3.08299 -0.00001 0.00000 -0.00028 -0.00028 -3.08327 D43 -0.99108 -0.00002 0.00000 -0.00026 -0.00026 -0.99134 D44 3.08732 0.00001 0.00000 0.00023 0.00023 3.08754 D45 -1.16423 0.00000 0.00000 -0.00015 -0.00015 -1.16438 D46 0.95635 0.00000 0.00000 0.00001 0.00001 0.95636 D47 1.07840 0.00001 0.00000 0.00022 0.00022 1.07862 D48 3.11004 -0.00001 0.00000 -0.00016 -0.00016 3.10988 D49 -1.05257 -0.00001 0.00000 0.00000 0.00000 -1.05257 D50 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D51 0.99890 -0.00001 0.00000 -0.00020 -0.00020 0.99870 D52 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D53 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D54 -2.12172 0.00000 0.00000 0.00023 0.00023 -2.12149 D55 2.14027 0.00001 0.00000 0.00045 0.00045 2.14072 D56 2.12156 0.00000 0.00000 -0.00007 -0.00007 2.12149 D57 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D58 -2.02130 0.00001 0.00000 0.00032 0.00032 -2.02097 D59 -2.14045 -0.00001 0.00000 -0.00027 -0.00027 -2.14072 D60 2.02107 -0.00001 0.00000 -0.00010 -0.00010 2.02097 D61 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D62 -1.89018 0.00001 0.00000 0.00100 0.00100 -1.88918 D63 2.27822 0.00000 0.00000 0.00089 0.00089 2.27911 D64 0.19998 0.00000 0.00000 0.00102 0.00102 0.20101 D65 1.89036 -0.00001 0.00000 -0.00118 -0.00118 1.88918 D66 -0.19978 0.00000 0.00000 -0.00123 -0.00123 -0.20100 D67 -2.27802 0.00000 0.00000 -0.00110 -0.00110 -2.27911 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10577 0.00000 0.00000 0.00003 0.00003 2.10580 D70 -2.09987 -0.00001 0.00000 -0.00012 -0.00012 -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 -0.00016 -0.00016 2.07740 D74 2.09986 0.00001 0.00000 0.00013 0.00013 2.09998 D75 -2.07756 0.00001 0.00000 0.00015 0.00015 -2.07740 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 0.33379 -0.00001 0.00000 0.00191 0.00191 0.33570 D78 -1.78099 0.00004 0.00000 0.00236 0.00236 -1.77862 D79 2.40353 -0.00002 0.00000 0.00151 0.00151 2.40504 D80 -0.33388 0.00001 0.00000 -0.00182 -0.00182 -0.33570 D81 1.78088 -0.00003 0.00000 -0.00226 -0.00226 1.77862 D82 -2.40363 0.00002 0.00000 -0.00140 -0.00140 -2.40504 Item Value Threshold Converged? 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0022586,-0.00000133,-0.00020420,0.00005883,0.00000097,0.00011509,0.000 09277,-0.00000111,0.00002732|||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 13 minutes 16.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 11:50:02 2017.