Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8604. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Exercise 2\Exo\Product_B3LYP6_31Gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.26697 -0.00033 0.39226 C -0.40717 -0.77868 -0.82256 C -0.40735 0.7788 -0.82236 H -2.07552 -0.00049 1.4752 H -0.46011 -1.23077 -1.83145 H -0.46045 1.23115 -1.83113 H -3.32697 -0.00039 0.09798 O -1.65609 1.15771 -0.20461 O -1.65586 -1.15804 -0.205 C 2.0343 -0.67073 -0.6676 C 2.03416 0.67131 -0.66746 C 0.81544 1.30247 -0.01941 C 0.7379 0.77201 1.43567 C 0.73804 -0.77214 1.4355 C 0.81571 -1.30227 -0.01969 H 2.8088 -1.30792 -1.06333 H 2.80852 1.30875 -1.06305 H 0.8407 2.40926 -0.03075 H 1.59335 1.15919 2.01553 H 1.59356 -1.15929 2.01529 H 0.84118 -2.40906 -0.03127 H -0.17344 -1.16703 1.91902 H -0.17365 1.16662 1.91929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0997 estimate D2E/DX2 ! ! R2 R(1,7) 1.1001 estimate D2E/DX2 ! ! R3 R(1,8) 1.4389 estimate D2E/DX2 ! ! R4 R(1,9) 1.4389 estimate D2E/DX2 ! ! R5 R(2,3) 1.5575 estimate D2E/DX2 ! ! R6 R(2,5) 1.1068 estimate D2E/DX2 ! ! R7 R(2,9) 1.4438 estimate D2E/DX2 ! ! R8 R(2,15) 1.5538 estimate D2E/DX2 ! ! R9 R(3,6) 1.1068 estimate D2E/DX2 ! ! R10 R(3,8) 1.4438 estimate D2E/DX2 ! ! R11 R(3,12) 1.5538 estimate D2E/DX2 ! ! R12 R(10,11) 1.342 estimate D2E/DX2 ! ! R13 R(10,15) 1.5178 estimate D2E/DX2 ! ! R14 R(10,16) 1.0782 estimate D2E/DX2 ! ! R15 R(11,12) 1.5178 estimate D2E/DX2 ! ! R16 R(11,17) 1.0782 estimate D2E/DX2 ! ! R17 R(12,13) 1.5507 estimate D2E/DX2 ! ! R18 R(12,18) 1.1071 estimate D2E/DX2 ! ! R19 R(13,14) 1.5441 estimate D2E/DX2 ! ! R20 R(13,19) 1.1036 estimate D2E/DX2 ! ! R21 R(13,23) 1.1048 estimate D2E/DX2 ! ! R22 R(14,15) 1.5507 estimate D2E/DX2 ! ! R23 R(14,20) 1.1036 estimate D2E/DX2 ! ! R24 R(14,22) 1.1048 estimate D2E/DX2 ! ! R25 R(15,21) 1.1071 estimate D2E/DX2 ! ! A1 A(4,1,7) 115.5411 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.5533 estimate D2E/DX2 ! ! A3 A(4,1,9) 109.5536 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.3465 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.3462 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.1602 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.1157 estimate D2E/DX2 ! ! A8 A(3,2,9) 105.2244 estimate D2E/DX2 ! ! A9 A(3,2,15) 109.6948 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.9573 estimate D2E/DX2 ! ! A11 A(5,2,15) 111.7776 estimate D2E/DX2 ! ! A12 A(9,2,15) 111.7845 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.1156 estimate D2E/DX2 ! ! A14 A(2,3,8) 105.2245 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.6949 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.9576 estimate D2E/DX2 ! ! A17 A(6,3,12) 111.7777 estimate D2E/DX2 ! ! A18 A(8,3,12) 111.7838 estimate D2E/DX2 ! ! A19 A(1,8,3) 109.4782 estimate D2E/DX2 ! ! A20 A(1,9,2) 109.4781 estimate D2E/DX2 ! ! A21 A(11,10,15) 114.5806 estimate D2E/DX2 ! ! A22 A(11,10,16) 126.2353 estimate D2E/DX2 ! ! A23 A(15,10,16) 119.1776 estimate D2E/DX2 ! ! A24 A(10,11,12) 114.5808 estimate D2E/DX2 ! ! A25 A(10,11,17) 126.2353 estimate D2E/DX2 ! ! A26 A(12,11,17) 119.1775 estimate D2E/DX2 ! ! A27 A(3,12,11) 105.7308 estimate D2E/DX2 ! ! A28 A(3,12,13) 109.285 estimate D2E/DX2 ! ! A29 A(3,12,18) 110.4621 estimate D2E/DX2 ! ! A30 A(11,12,13) 107.3705 estimate D2E/DX2 ! ! A31 A(11,12,18) 113.1429 estimate D2E/DX2 ! ! A32 A(13,12,18) 110.6542 estimate D2E/DX2 ! ! A33 A(12,13,14) 109.9971 estimate D2E/DX2 ! ! A34 A(12,13,19) 109.5269 estimate D2E/DX2 ! ! A35 A(12,13,23) 109.2585 estimate D2E/DX2 ! ! A36 A(14,13,19) 110.5378 estimate D2E/DX2 ! ! A37 A(14,13,23) 110.9353 estimate D2E/DX2 ! ! A38 A(19,13,23) 106.5139 estimate D2E/DX2 ! ! A39 A(13,14,15) 109.9974 estimate D2E/DX2 ! ! A40 A(13,14,20) 110.5377 estimate D2E/DX2 ! ! A41 A(13,14,22) 110.9352 estimate D2E/DX2 ! ! A42 A(15,14,20) 109.5267 estimate D2E/DX2 ! ! A43 A(15,14,22) 109.2587 estimate D2E/DX2 ! ! A44 A(20,14,22) 106.5138 estimate D2E/DX2 ! ! A45 A(2,15,10) 105.7299 estimate D2E/DX2 ! ! A46 A(2,15,14) 109.2858 estimate D2E/DX2 ! ! A47 A(2,15,21) 110.4621 estimate D2E/DX2 ! ! A48 A(10,15,14) 107.3706 estimate D2E/DX2 ! ! A49 A(10,15,21) 113.143 estimate D2E/DX2 ! ! A50 A(14,15,21) 110.6541 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 100.3182 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -133.5046 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -18.458 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -100.3157 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 133.5072 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 18.4604 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0031 estimate D2E/DX2 ! ! D8 D(5,2,3,8) 113.3133 estimate D2E/DX2 ! ! D9 D(5,2,3,12) -126.2944 estimate D2E/DX2 ! ! D10 D(9,2,3,6) -113.3068 estimate D2E/DX2 ! ! D11 D(9,2,3,8) 0.0035 estimate D2E/DX2 ! ! D12 D(9,2,3,12) 120.3958 estimate D2E/DX2 ! ! D13 D(15,2,3,6) 126.3002 estimate D2E/DX2 ! ! D14 D(15,2,3,8) -120.3895 estimate D2E/DX2 ! ! D15 D(15,2,3,12) 0.0028 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -11.2371 estimate D2E/DX2 ! ! D17 D(5,2,9,1) -131.4996 estimate D2E/DX2 ! ! D18 D(15,2,9,1) 107.7685 estimate D2E/DX2 ! ! D19 D(3,2,15,10) -55.9579 estimate D2E/DX2 ! ! D20 D(3,2,15,14) 59.3297 estimate D2E/DX2 ! ! D21 D(3,2,15,21) -178.7035 estimate D2E/DX2 ! ! D22 D(5,2,15,10) 71.6552 estimate D2E/DX2 ! ! D23 D(5,2,15,14) -173.0572 estimate D2E/DX2 ! ! D24 D(5,2,15,21) -51.0904 estimate D2E/DX2 ! ! D25 D(9,2,15,10) -172.2804 estimate D2E/DX2 ! ! D26 D(9,2,15,14) -56.9929 estimate D2E/DX2 ! ! D27 D(9,2,15,21) 64.9739 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 11.2313 estimate D2E/DX2 ! ! D29 D(6,3,8,1) 131.4939 estimate D2E/DX2 ! ! D30 D(12,3,8,1) -107.7742 estimate D2E/DX2 ! ! D31 D(2,3,12,11) 55.9538 estimate D2E/DX2 ! ! D32 D(2,3,12,13) -59.3337 estimate D2E/DX2 ! ! D33 D(2,3,12,18) 178.6999 estimate D2E/DX2 ! ! D34 D(6,3,12,11) -71.6594 estimate D2E/DX2 ! ! D35 D(6,3,12,13) 173.0531 estimate D2E/DX2 ! ! D36 D(6,3,12,18) 51.0867 estimate D2E/DX2 ! ! D37 D(8,3,12,11) 172.2762 estimate D2E/DX2 ! ! D38 D(8,3,12,13) 56.9886 estimate D2E/DX2 ! ! D39 D(8,3,12,18) -64.9778 estimate D2E/DX2 ! ! D40 D(15,10,11,12) 0.0007 estimate D2E/DX2 ! ! D41 D(15,10,11,17) 179.0623 estimate D2E/DX2 ! ! D42 D(16,10,11,12) -179.0616 estimate D2E/DX2 ! ! D43 D(16,10,11,17) 0.0 estimate D2E/DX2 ! ! D44 D(11,10,15,2) 59.0792 estimate D2E/DX2 ! ! D45 D(11,10,15,14) -57.5127 estimate D2E/DX2 ! ! D46 D(11,10,15,21) -179.8995 estimate D2E/DX2 ! ! D47 D(16,10,15,2) -121.7871 estimate D2E/DX2 ! ! D48 D(16,10,15,14) 121.621 estimate D2E/DX2 ! ! D49 D(16,10,15,21) -0.7657 estimate D2E/DX2 ! ! D50 D(10,11,12,3) -59.0791 estimate D2E/DX2 ! ! D51 D(10,11,12,13) 57.5122 estimate D2E/DX2 ! ! D52 D(10,11,12,18) 179.8989 estimate D2E/DX2 ! ! D53 D(17,11,12,3) 121.7877 estimate D2E/DX2 ! ! D54 D(17,11,12,13) -121.6209 estimate D2E/DX2 ! ! D55 D(17,11,12,18) 0.7658 estimate D2E/DX2 ! ! D56 D(3,12,13,14) 59.5161 estimate D2E/DX2 ! ! D57 D(3,12,13,19) -178.8038 estimate D2E/DX2 ! ! D58 D(3,12,13,23) -62.484 estimate D2E/DX2 ! ! D59 D(11,12,13,14) -54.7148 estimate D2E/DX2 ! ! D60 D(11,12,13,19) 66.9653 estimate D2E/DX2 ! ! D61 D(11,12,13,23) -176.715 estimate D2E/DX2 ! ! D62 D(18,12,13,14) -178.6331 estimate D2E/DX2 ! ! D63 D(18,12,13,19) -56.953 estimate D2E/DX2 ! ! D64 D(18,12,13,23) 59.3667 estimate D2E/DX2 ! ! D65 D(12,13,14,15) 0.0009 estimate D2E/DX2 ! ! D66 D(12,13,14,20) 121.0766 estimate D2E/DX2 ! ! D67 D(12,13,14,22) -120.9984 estimate D2E/DX2 ! ! D68 D(19,13,14,15) -121.0748 estimate D2E/DX2 ! ! D69 D(19,13,14,20) 0.0009 estimate D2E/DX2 ! ! D70 D(19,13,14,22) 117.9259 estimate D2E/DX2 ! ! D71 D(23,13,14,15) 120.9999 estimate D2E/DX2 ! ! D72 D(23,13,14,20) -117.9244 estimate D2E/DX2 ! ! D73 D(23,13,14,22) 0.0006 estimate D2E/DX2 ! ! D74 D(13,14,15,2) -59.5167 estimate D2E/DX2 ! ! D75 D(13,14,15,10) 54.7136 estimate D2E/DX2 ! ! D76 D(13,14,15,21) 178.6321 estimate D2E/DX2 ! ! D77 D(20,14,15,2) 178.8032 estimate D2E/DX2 ! ! D78 D(20,14,15,10) -66.9665 estimate D2E/DX2 ! ! D79 D(20,14,15,21) 56.952 estimate D2E/DX2 ! ! D80 D(22,14,15,2) 62.4836 estimate D2E/DX2 ! ! D81 D(22,14,15,10) 176.714 estimate D2E/DX2 ! ! D82 D(22,14,15,21) -59.3675 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 -2.266967 -0.000330 0.392261 2 6 0 -0.407172 -0.778675 -0.822563 3 6 0 -0.407353 0.778796 -0.822357 4 1 0 -2.075522 -0.000488 1.475197 5 1 0 -0.460113 -1.230774 -1.831454 6 1 0 -0.460453 1.231148 -1.831126 7 1 0 -3.326971 -0.000393 0.097982 8 8 0 -1.656093 1.157712 -0.204613 9 8 0 -1.655859 -1.158042 -0.204996 10 6 0 2.034296 -0.670729 -0.667601 11 6 0 2.034155 0.671312 -0.667461 12 6 0 0.815440 1.302469 -0.019407 13 6 0 0.737900 0.772006 1.435671 14 6 0 0.738043 -0.772139 1.435500 15 6 0 0.815705 -1.302273 -0.019692 16 1 0 2.808798 -1.307919 -1.063325 17 1 0 2.808524 1.308747 -1.063053 18 1 0 0.840696 2.409259 -0.030749 19 1 0 1.593349 1.159193 2.015528 20 1 0 1.593555 -1.159294 2.015285 21 1 0 0.841184 -2.409056 -0.031270 22 1 0 -0.173441 -1.167027 1.919023 23 1 0 -0.173652 1.166620 1.919291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353817 0.000000 3 C 2.353826 1.557471 0.000000 4 H 1.099728 2.944260 2.944287 0.000000 5 H 3.118272 1.106823 2.249318 3.880347 0.000000 6 H 3.118250 2.249317 1.106823 3.880354 2.461922 7 H 1.100095 3.158853 3.158849 1.860872 3.668165 8 O 1.438919 2.385636 1.443792 2.083053 3.127594 9 O 1.438911 1.443789 2.385633 2.083050 2.020016 10 C 4.480358 2.448761 2.843716 4.683098 2.808964 11 C 4.480375 2.843694 2.448777 4.683134 3.345771 12 C 3.371645 2.543816 1.553765 3.505595 3.365690 13 C 3.273291 2.969078 2.531865 2.917816 4.015030 14 C 3.273243 2.531878 2.969049 2.917734 3.509831 15 C 3.371591 1.553765 2.543814 3.505500 2.217049 16 H 5.439845 3.268108 3.841363 5.657743 3.358832 17 H 5.439874 3.841337 3.268126 5.657801 4.209940 18 H 3.955076 3.513839 2.200609 4.071742 4.264327 19 H 4.345288 3.976453 3.493008 3.885541 4.972717 20 H 4.345231 3.493016 3.976435 3.885441 4.361200 21 H 3.954990 2.200609 3.513839 4.071586 2.514435 22 H 2.841661 2.778802 3.369882 2.275018 3.761957 23 H 2.841753 3.369936 2.778787 2.275186 4.460678 6 7 8 9 10 6 H 0.000000 7 H 3.668116 0.000000 8 O 2.020023 2.055384 0.000000 9 O 3.127543 2.055374 2.315754 0.000000 10 C 3.345848 5.456982 4.144457 3.750829 0.000000 11 C 2.809021 5.456992 3.750832 4.144468 1.342041 12 C 2.217051 4.344053 2.482686 3.492259 2.408169 13 C 3.509818 4.348470 2.927542 3.485248 2.861098 14 C 4.015021 4.348435 3.485137 2.927613 2.472567 15 C 3.365723 4.344019 3.492207 2.482694 1.517761 16 H 4.210033 6.380119 5.172231 4.548885 1.078175 17 H 3.358894 6.380137 4.548905 5.172236 2.161975 18 H 2.514417 4.815853 2.798313 4.357612 3.364014 19 H 4.361196 5.406586 3.935467 4.567018 3.277534 20 H 4.972730 5.406540 4.566911 3.935523 2.762395 21 H 4.264367 4.815795 4.357554 2.798292 2.202320 22 H 4.460632 3.823869 3.480301 2.590193 3.436719 23 H 3.761921 3.823939 2.590112 3.480458 3.865604 11 12 13 14 15 11 C 0.000000 12 C 1.517761 0.000000 13 C 2.472566 1.550695 0.000000 14 C 2.861102 2.535102 1.544145 0.000000 15 C 2.408166 2.604742 2.535107 1.550696 0.000000 16 H 2.161975 3.446356 3.854827 3.289257 2.249805 17 H 1.078176 2.249804 3.289255 3.854834 3.446354 18 H 2.202318 1.107136 2.200353 3.504528 3.711633 19 H 2.762384 2.183262 1.103604 2.190439 3.287197 20 H 3.277556 3.287204 2.190438 1.103603 2.183260 21 H 3.364013 3.711633 3.504531 2.200352 1.107137 22 H 3.865601 3.291475 2.196365 1.104778 2.180669 23 H 3.436718 2.180667 1.104779 2.196367 3.291491 16 17 18 19 20 16 H 0.000000 17 H 2.616666 0.000000 18 H 4.330941 2.479743 0.000000 19 H 4.128352 3.313107 2.513245 0.000000 20 H 3.313117 4.128382 4.181820 2.318487 0.000000 21 H 2.479747 4.330942 4.818315 4.181810 2.513236 22 H 4.219953 4.890230 4.197607 2.922697 1.769633 23 H 4.890230 4.219947 2.525017 1.769635 2.922689 21 22 23 21 H 0.000000 22 H 2.525023 0.000000 23 H 4.197623 2.333647 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 2.295204 -0.000017 0.336476 2 6 0 0.417659 0.778769 -0.850442 3 6 0 0.417647 -0.778702 -0.850507 4 1 0 2.119873 -0.000024 1.422138 5 1 0 0.455659 1.231037 -1.859931 6 1 0 0.455694 -1.230885 -1.860032 7 1 0 3.350718 -0.000033 0.026477 8 8 0 1.675382 -1.157879 -0.251454 9 8 0 1.675433 1.157875 -0.251434 10 6 0 -2.021250 0.671097 -0.659234 11 6 0 -2.021276 -0.670944 -0.659328 12 6 0 -0.793144 -1.302364 -0.029565 13 6 0 -0.693923 -0.772164 1.424292 14 6 0 -0.693874 0.771981 1.424389 15 6 0 -0.793086 1.302378 -0.029397 16 1 0 -2.801467 1.308451 -1.043295 17 1 0 -2.801518 -1.308215 -1.043478 18 1 0 -0.818705 -2.409149 -0.040721 19 1 0 -1.540709 -1.159347 2.016730 20 1 0 -1.540627 1.159140 2.016890 21 1 0 -0.818595 2.409166 -0.040405 22 1 0 0.224744 1.166672 1.894381 23 1 0 0.224666 -1.166975 1.894244 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9947553 1.1846849 1.0819991 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.337306668848 -0.000031440723 0.635847743429 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.337306668848 -0.000031440723 0.635847743429 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.337306668848 -0.000031440723 0.635847743429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.337306668848 -0.000031440723 0.635847743429 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.789261564252 1.471660030118 -1.607102748341 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.789261564252 1.471660030118 -1.607102748341 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.789261564252 1.471660030118 -1.607102748341 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.789261564252 1.471660030118 -1.607102748341 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.789239198356 -1.471533662766 -1.607225528252 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.789239198356 -1.471533662766 -1.607225528252 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.789239198356 -1.471533662766 -1.607225528252 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.789239198356 -1.471533662766 -1.607225528252 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.005979312650 -0.000044563701 2.687450460892 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.005979312650 -0.000044563701 2.687450460892 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.861070030429 2.326322889489 -3.514759434345 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.861070030429 2.326322889489 -3.514759434345 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.861136569148 -2.326035532292 -3.514950545862 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.861136569148 -2.326035532292 -3.514950545862 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.331938722335 -0.000062343990 0.050035127402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.331938722335 -0.000062343990 0.050035127402 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.166012801089 -2.188075048144 -0.475178276090 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.166012801089 -2.188075048144 -0.475178276090 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.166012801089 -2.188075048144 -0.475178276090 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.166012801089 -2.188075048144 -0.475178276090 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.166110267946 2.188065883944 -0.475141640636 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.166110267946 2.188065883944 -0.475141640636 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.166110267946 2.188065883944 -0.475141640636 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.166110267946 2.188065883944 -0.475141640636 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.819608795722 1.268189051471 -1.245772480441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.819608795722 1.268189051471 -1.245772480441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.819608795722 1.268189051471 -1.245772480441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.819608795722 1.268189051471 -1.245772480441 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.819657395968 -1.267900918839 -1.245948725402 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.819657395968 -1.267900918839 -1.245948725402 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.819657395968 -1.267900918839 -1.245948725402 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.819657395968 -1.267900918839 -1.245948725402 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.498825330174 -2.461111684532 -0.055869130493 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.498825330174 -2.461111684532 -0.055869130493 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.498825330174 -2.461111684532 -0.055869130493 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.498825330174 -2.461111684532 -0.055869130493 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.311324218650 -1.459178661699 2.691521278291 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.311324218650 -1.459178661699 2.691521278291 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.311324218650 -1.459178661699 2.691521278291 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.311324218650 -1.459178661699 2.691521278291 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.311232235311 1.458832520951 2.691704786737 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.311232235311 1.458832520951 2.691704786737 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.311232235311 1.458832520951 2.691704786737 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.311232235311 1.458832520951 2.691704786737 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.498715004494 2.461137385803 -0.055552389749 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -1.498715004494 2.461137385803 -0.055552389749 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -1.498715004494 2.461137385803 -0.055552389749 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.498715004494 2.461137385803 -0.055552389749 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -5.294005220418 2.472614109457 -1.971542693789 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -5.294005220418 2.472614109457 -1.971542693789 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.294101739406 -2.472168052593 -1.971888132116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.294101739406 -2.472168052593 -1.971888132116 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.547128534900 -4.552632012655 -0.076951037528 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.547128534900 -4.552632012655 -0.076951037528 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -2.911518364175 -2.190847652127 3.811068128256 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -2.911518364175 -2.190847652127 3.811068128256 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -2.911363409782 2.190457848789 3.811369399405 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -2.911363409782 2.190457848789 3.811369399405 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.546920114241 4.552663837255 -0.076353469827 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.546920114241 4.552663837255 -0.076353469827 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.424704948489 2.204691412550 3.579861902332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.424704948489 2.204691412550 3.579861902332 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.424556540766 -2.205262345278 3.579602794315 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.424556540766 -2.205262345278 3.579602794315 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.0979742849 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= 7.05D-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) = -500.580150157 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18365 -1.06629 -0.97999 -0.86154 -0.74912 Alpha occ. eigenvalues -- -0.74811 -0.74032 -0.63804 -0.61417 -0.59072 Alpha occ. eigenvalues -- -0.58675 -0.52508 -0.50795 -0.49501 -0.47922 Alpha occ. eigenvalues -- -0.44836 -0.43070 -0.42883 -0.40658 -0.40354 Alpha occ. eigenvalues -- -0.39712 -0.38516 -0.37262 -0.35263 -0.32930 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26085 -0.25980 Alpha occ. eigenvalues -- -0.23698 Alpha virt. eigenvalues -- 0.01185 0.07737 0.09612 0.10960 0.12284 Alpha virt. eigenvalues -- 0.13058 0.13835 0.14128 0.15485 0.17105 Alpha virt. eigenvalues -- 0.17106 0.17181 0.19815 0.20077 0.20999 Alpha virt. eigenvalues -- 0.21292 0.22462 0.22574 0.24150 0.24383 Alpha virt. eigenvalues -- 0.25304 0.27978 0.31418 0.34448 0.39524 Alpha virt. eigenvalues -- 0.42255 0.48621 0.49991 0.51481 0.53133 Alpha virt. eigenvalues -- 0.54798 0.55662 0.56263 0.59280 0.59885 Alpha virt. eigenvalues -- 0.60437 0.62274 0.63955 0.64066 0.66156 Alpha virt. eigenvalues -- 0.67636 0.67880 0.71030 0.71290 0.76808 Alpha virt. eigenvalues -- 0.79115 0.80527 0.80969 0.82896 0.83012 Alpha virt. eigenvalues -- 0.83963 0.84421 0.85282 0.85982 0.86566 Alpha virt. eigenvalues -- 0.87997 0.89800 0.91339 0.91366 0.93348 Alpha virt. eigenvalues -- 0.93738 0.94215 0.96160 1.03097 1.03658 Alpha virt. eigenvalues -- 1.07407 1.10333 1.11328 1.16166 1.17375 Alpha virt. eigenvalues -- 1.20400 1.22200 1.25951 1.30554 1.33190 Alpha virt. eigenvalues -- 1.37718 1.39365 1.49006 1.49435 1.53748 Alpha virt. eigenvalues -- 1.58190 1.58979 1.63594 1.64036 1.67745 Alpha virt. eigenvalues -- 1.69805 1.71819 1.73118 1.76148 1.77603 Alpha virt. eigenvalues -- 1.79273 1.82320 1.82696 1.86575 1.89712 Alpha virt. eigenvalues -- 1.92386 1.93214 1.96604 1.99079 2.00886 Alpha virt. eigenvalues -- 2.02529 2.04844 2.05055 2.07237 2.10121 Alpha virt. eigenvalues -- 2.11820 2.12481 2.18809 2.19846 2.20264 Alpha virt. eigenvalues -- 2.23600 2.25142 2.30633 2.35071 2.37165 Alpha virt. eigenvalues -- 2.38494 2.40620 2.42825 2.43749 2.44715 Alpha virt. eigenvalues -- 2.47301 2.53447 2.57479 2.60845 2.66170 Alpha virt. eigenvalues -- 2.66686 2.69711 2.69738 2.73109 2.77435 Alpha virt. eigenvalues -- 2.78608 2.82347 2.87193 2.89512 2.91321 Alpha virt. eigenvalues -- 2.99827 3.15186 3.99701 4.17099 4.18445 Alpha virt. eigenvalues -- 4.26432 4.28141 4.41665 4.42826 4.55707 Alpha virt. eigenvalues -- 4.56498 4.70944 5.02836 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14765 -19.14765 -10.27761 -10.24072 -10.24054 1 1 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 2 2S 0.00004 0.00032 0.04859 -0.00066 0.00000 3 2PX -0.00002 -0.00017 -0.00073 0.00005 0.00000 4 2PY 0.00040 -0.00005 0.00000 0.00000 0.00017 5 2PZ -0.00002 -0.00020 -0.00049 -0.00005 0.00000 6 3S -0.00037 -0.00291 -0.01442 0.00258 0.00000 7 3PX 0.00007 0.00054 0.00109 -0.00150 0.00000 8 3PY -0.00110 0.00014 0.00000 0.00000 -0.00002 9 3PZ 0.00008 0.00067 0.00011 -0.00037 0.00000 10 4XX 0.00002 0.00012 -0.00869 0.00004 0.00000 11 4YY 0.00005 0.00041 -0.00875 -0.00006 0.00000 12 4ZZ 0.00001 0.00012 -0.00872 -0.00012 0.00000 13 4XY -0.00015 0.00002 0.00000 0.00000 -0.00002 14 4XZ 0.00001 0.00010 -0.00002 0.00020 0.00000 15 4YZ -0.00017 0.00002 0.00000 0.00000 0.00003 16 2 C 1S 0.00001 0.00000 -0.00018 0.70295 -0.70189 17 2S 0.00011 0.00014 -0.00041 0.03506 -0.03650 18 2PX 0.00026 0.00016 -0.00003 0.00036 -0.00026 19 2PY 0.00010 0.00007 0.00015 -0.00010 -0.00002 20 2PZ 0.00011 0.00006 -0.00002 0.00042 -0.00053 21 3S -0.00177 -0.00100 0.00131 -0.01060 0.02664 22 3PX -0.00129 -0.00048 0.00063 0.00027 -0.00017 23 3PY -0.00029 -0.00033 -0.00045 -0.00071 -0.00519 24 3PZ -0.00048 -0.00010 0.00087 -0.00159 0.00538 25 4XX 0.00021 0.00011 0.00007 -0.00616 0.00587 26 4YY 0.00010 0.00001 -0.00008 -0.00640 0.00576 27 4ZZ 0.00005 0.00003 -0.00006 -0.00608 0.00565 28 4XY 0.00007 0.00007 -0.00003 0.00005 0.00001 29 4XZ 0.00008 0.00005 0.00013 0.00005 -0.00002 30 4YZ 0.00004 0.00004 -0.00001 -0.00012 -0.00002 31 3 C 1S -0.00001 0.00000 -0.00018 0.70150 0.70333 32 2S -0.00007 0.00016 -0.00041 0.03499 0.03657 33 2PX -0.00021 0.00022 -0.00003 0.00036 0.00026 34 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00002 35 2PZ -0.00009 0.00009 -0.00002 0.00042 0.00053 36 3S 0.00147 -0.00141 0.00131 -0.01055 -0.02666 37 3PX 0.00113 -0.00078 0.00063 0.00027 0.00017 38 3PY -0.00020 0.00039 0.00045 0.00072 -0.00519 39 3PZ 0.00044 -0.00022 0.00087 -0.00158 -0.00538 40 4XX -0.00017 0.00016 0.00007 -0.00615 -0.00589 41 4YY -0.00009 0.00003 -0.00008 -0.00639 -0.00577 42 4ZZ -0.00004 0.00004 -0.00006 -0.00607 -0.00566 43 4XY 0.00005 -0.00008 0.00003 -0.00005 0.00001 44 4XZ -0.00007 0.00007 0.00013 0.00005 0.00002 45 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00002 46 4 H 1S 0.00002 0.00013 -0.00005 -0.00016 0.00000 47 2S 0.00001 0.00008 0.00297 -0.00034 0.00000 48 5 H 1S 0.00009 0.00007 0.00004 -0.00019 -0.00010 49 2S 0.00001 0.00008 0.00020 0.00147 -0.00075 50 6 H 1S -0.00007 0.00009 0.00004 -0.00019 0.00010 51 2S 0.00001 0.00008 0.00020 0.00147 0.00075 52 7 H 1S 0.00002 0.00018 -0.00019 -0.00002 0.00000 53 2S 0.00001 0.00011 0.00234 0.00025 0.00000 54 8 O 1S -0.60899 0.78397 -0.00010 -0.00007 -0.00019 55 2S -0.01573 0.02034 -0.00013 -0.00015 -0.00071 56 2PX 0.00019 -0.00024 -0.00009 0.00008 0.00006 57 2PY -0.00050 0.00062 -0.00002 0.00000 -0.00002 58 2PZ -0.00002 0.00005 -0.00006 0.00005 0.00000 59 3S -0.00808 0.01030 0.00191 0.00141 0.00587 60 3PX 0.00031 -0.00023 0.00062 -0.00064 -0.00168 61 3PY -0.00017 0.00041 0.00000 -0.00030 0.00068 62 3PZ 0.00007 -0.00008 0.00038 -0.00031 -0.00014 63 4XX 0.00507 -0.00648 -0.00024 -0.00037 -0.00052 64 4YY 0.00504 -0.00657 -0.00052 -0.00006 -0.00050 65 4ZZ 0.00504 -0.00647 -0.00009 -0.00021 -0.00047 66 4XY 0.00001 0.00000 -0.00016 0.00007 0.00007 67 4XZ 0.00000 -0.00005 -0.00016 -0.00021 -0.00027 68 4YZ 0.00002 -0.00002 -0.00021 0.00002 0.00009 69 9 O 1S 0.78396 0.60900 -0.00010 -0.00007 0.00019 70 2S 0.02027 0.01582 -0.00013 -0.00016 0.00071 71 2PX -0.00024 -0.00019 -0.00009 0.00008 -0.00006 72 2PY -0.00064 -0.00048 0.00002 0.00000 -0.00002 73 2PZ 0.00004 0.00005 -0.00006 0.00005 0.00000 74 3S 0.01038 0.00798 0.00191 0.00142 -0.00587 75 3PX -0.00036 -0.00015 0.00062 -0.00065 0.00168 76 3PY -0.00026 -0.00035 0.00000 0.00030 0.00068 77 3PZ -0.00009 -0.00006 0.00038 -0.00031 0.00014 78 4XX -0.00651 -0.00503 -0.00024 -0.00037 0.00052 79 4YY -0.00651 -0.00511 -0.00052 -0.00006 0.00050 80 4ZZ -0.00649 -0.00502 -0.00009 -0.00021 0.00047 81 4XY 0.00001 0.00000 0.00016 -0.00007 0.00007 82 4XZ -0.00001 -0.00004 -0.00016 -0.00021 0.00027 83 4YZ 0.00002 0.00001 0.00021 -0.00002 0.00009 84 10 C 1S 0.00003 0.00002 -0.00002 -0.00009 0.00008 85 2S 0.00012 0.00007 -0.00008 -0.00022 0.00019 86 2PX 0.00003 0.00001 -0.00001 -0.00007 0.00009 87 2PY 0.00001 -0.00002 0.00005 0.00001 0.00004 88 2PZ 0.00000 0.00000 0.00002 -0.00002 0.00011 89 3S -0.00109 -0.00034 0.00017 0.00057 0.00049 90 3PX -0.00062 -0.00018 0.00030 0.00022 0.00003 91 3PY 0.00028 -0.00010 -0.00027 0.00010 -0.00075 92 3PZ -0.00019 -0.00002 0.00013 0.00006 0.00001 93 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 94 4YY 0.00004 0.00002 -0.00002 -0.00005 0.00014 95 4ZZ 0.00006 0.00005 -0.00003 -0.00011 0.00011 96 4XY 0.00000 -0.00001 0.00000 0.00001 0.00004 97 4XZ -0.00001 0.00000 0.00002 -0.00005 0.00007 98 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00003 99 11 C 1S -0.00002 0.00002 -0.00002 -0.00009 -0.00008 100 2S -0.00010 0.00010 -0.00008 -0.00022 -0.00019 101 2PX -0.00002 0.00002 -0.00001 -0.00007 -0.00009 102 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00004 103 2PZ -0.00001 0.00000 0.00002 -0.00002 -0.00011 104 3S 0.00097 -0.00060 0.00017 0.00057 -0.00049 105 3PX 0.00055 -0.00032 0.00030 0.00022 -0.00003 106 3PY 0.00029 0.00003 0.00027 -0.00010 -0.00075 107 3PZ 0.00018 -0.00007 0.00013 0.00006 -0.00001 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 109 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 110 4ZZ -0.00004 0.00006 -0.00003 -0.00011 -0.00011 111 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 112 4XZ 0.00001 0.00000 0.00002 -0.00005 -0.00007 113 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 114 12 C 1S 0.00000 0.00001 0.00006 0.00129 0.00123 115 2S -0.00002 0.00005 0.00022 -0.00023 -0.00062 116 2PX -0.00002 0.00005 0.00000 -0.00007 0.00024 117 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00006 118 2PZ -0.00001 0.00001 0.00002 0.00000 -0.00026 119 3S -0.00048 0.00020 -0.00141 0.00330 0.00736 120 3PX 0.00014 -0.00030 -0.00033 0.00179 0.00265 121 3PY -0.00020 0.00007 -0.00080 0.00065 0.00253 122 3PZ -0.00004 -0.00026 -0.00060 -0.00052 -0.00021 123 4XX -0.00002 -0.00001 0.00002 -0.00022 -0.00013 124 4YY -0.00002 0.00002 0.00004 -0.00012 -0.00024 125 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00027 126 4XY 0.00002 -0.00003 -0.00003 0.00001 0.00006 127 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00007 128 4YZ -0.00001 0.00000 -0.00003 0.00004 0.00001 129 13 C 1S -0.00001 -0.00001 -0.00006 -0.00010 -0.00017 130 2S -0.00003 -0.00006 -0.00014 -0.00021 -0.00045 131 2PX -0.00005 0.00002 -0.00011 -0.00012 -0.00014 132 2PY -0.00001 -0.00003 -0.00005 -0.00005 0.00005 133 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00027 134 3S 0.00023 0.00035 0.00110 0.00006 0.00067 135 3PX 0.00022 0.00005 0.00034 0.00053 0.00153 136 3PY 0.00012 -0.00005 -0.00011 0.00016 0.00105 137 3PZ -0.00026 -0.00001 -0.00055 -0.00021 -0.00027 138 4XX -0.00004 -0.00001 -0.00009 -0.00006 -0.00011 139 4YY -0.00002 -0.00001 -0.00007 -0.00010 -0.00014 140 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 -0.00016 141 4XY 0.00001 0.00000 -0.00005 0.00002 0.00009 142 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00006 143 4YZ -0.00001 0.00000 0.00002 0.00001 -0.00008 144 14 C 1S 0.00001 -0.00001 -0.00006 -0.00010 0.00017 145 2S 0.00001 -0.00007 -0.00014 -0.00021 0.00045 146 2PX 0.00005 0.00000 -0.00011 -0.00012 0.00014 147 2PY 0.00000 0.00003 0.00005 0.00005 0.00005 148 2PZ -0.00004 -0.00001 0.00000 0.00015 -0.00027 149 3S -0.00013 0.00040 0.00110 0.00006 -0.00067 150 3PX -0.00020 0.00010 0.00034 0.00053 -0.00152 151 3PY 0.00013 0.00002 0.00011 -0.00016 0.00105 152 3PZ 0.00024 -0.00008 -0.00055 -0.00021 0.00027 153 4XX 0.00003 -0.00002 -0.00009 -0.00006 0.00011 154 4YY 0.00002 -0.00002 -0.00007 -0.00010 0.00014 155 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 0.00016 156 4XY 0.00001 0.00000 0.00005 -0.00002 0.00009 157 4XZ -0.00003 -0.00001 0.00002 -0.00005 0.00006 158 4YZ -0.00001 0.00000 -0.00002 -0.00001 -0.00008 159 15 C 1S 0.00001 0.00001 0.00006 0.00129 -0.00122 160 2S 0.00003 0.00004 0.00022 -0.00023 0.00062 161 2PX 0.00004 0.00005 0.00000 -0.00007 -0.00024 162 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00006 163 2PZ 0.00001 0.00001 0.00002 0.00000 0.00026 164 3S 0.00051 0.00007 -0.00141 0.00332 -0.00735 165 3PX -0.00021 -0.00026 -0.00033 0.00180 -0.00264 166 3PY -0.00021 -0.00002 0.00080 -0.00066 0.00253 167 3PZ -0.00003 -0.00026 -0.00060 -0.00052 0.00021 168 4XX 0.00001 -0.00001 0.00002 -0.00022 0.00013 169 4YY 0.00003 0.00001 0.00004 -0.00013 0.00024 170 4ZZ 0.00001 0.00001 0.00004 -0.00023 0.00027 171 4XY 0.00002 0.00002 0.00003 -0.00001 0.00006 172 4XZ 0.00002 -0.00001 -0.00004 0.00006 -0.00007 173 4YZ -0.00001 0.00000 0.00003 -0.00004 0.00001 174 16 H 1S -0.00001 0.00001 0.00003 0.00001 0.00002 175 2S -0.00018 -0.00002 0.00016 -0.00001 0.00013 176 17 H 1S 0.00002 0.00001 0.00003 0.00001 -0.00002 177 2S 0.00017 -0.00006 0.00016 -0.00001 -0.00013 178 18 H 1S -0.00001 0.00002 0.00001 -0.00014 -0.00010 179 2S -0.00003 0.00002 -0.00023 0.00015 0.00026 180 19 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00008 181 2S 0.00015 -0.00003 0.00018 0.00047 0.00094 182 20 H 1S -0.00004 -0.00001 0.00000 0.00003 -0.00008 183 2S -0.00015 0.00001 0.00018 0.00047 -0.00094 184 21 H 1S 0.00002 0.00001 0.00001 -0.00014 0.00010 185 2S 0.00004 0.00001 -0.00023 0.00015 -0.00026 186 22 H 1S 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113 4YZ -0.00174 0.00135 -0.00160 -0.00119 -0.00189 114 12 C 1S -0.12165 0.00481 -0.04700 -0.00477 -0.08662 115 2S 0.23510 -0.01119 0.09370 0.00927 0.17693 116 2PX -0.00301 -0.06356 0.03851 -0.05557 -0.01139 117 2PY 0.00208 0.00747 0.00495 -0.00092 -0.08108 118 2PZ -0.00081 -0.06281 -0.03836 0.10849 0.00890 119 3S 0.20004 -0.00203 0.09185 0.00661 0.17803 120 3PX -0.00739 -0.00876 0.00172 -0.01460 -0.00044 121 3PY 0.00102 0.00773 0.00278 -0.00140 -0.02969 122 3PZ -0.00426 -0.01122 -0.01063 0.03543 0.00048 123 4XX -0.00257 0.00436 -0.00439 -0.00534 -0.00476 124 4YY -0.00111 0.00070 0.00160 0.00008 0.00319 125 4ZZ -0.00116 -0.00534 -0.00329 0.00466 -0.00732 126 4XY -0.00036 -0.00607 0.00426 -0.00178 -0.00077 127 4XZ 0.00008 0.00402 -0.00287 0.00537 0.00098 128 4YZ -0.00011 -0.00570 -0.00258 0.00382 0.00152 129 13 C 1S -0.05637 0.09357 0.03380 -0.08058 0.03505 130 2S 0.10784 -0.17822 -0.06532 0.16131 -0.07070 131 2PX -0.00381 -0.01378 0.01444 -0.00857 -0.00945 132 2PY -0.05298 -0.03447 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3S 0.53067 105 3PX 0.24938 106 3PY 0.19221 107 3PZ 0.38195 108 4XX -0.00030 109 4YY 0.00401 110 4ZZ -0.01907 111 4XY 0.01285 112 4XZ 0.00401 113 4YZ 0.00737 114 12 C 1S 1.99294 115 2S 0.68084 116 2PX 0.69002 117 2PY 0.71648 118 2PZ 0.68497 119 3S 0.59650 120 3PX 0.22556 121 3PY 0.29774 122 3PZ 0.23638 123 4XX -0.00531 124 4YY 0.01078 125 4ZZ -0.00429 126 4XY 0.00608 127 4XZ 0.01050 128 4YZ 0.00602 129 13 C 1S 1.99223 130 2S 0.67978 131 2PX 0.72120 132 2PY 0.68693 133 2PZ 0.68535 134 3S 0.59803 135 3PX 0.34393 136 3PY 0.26670 137 3PZ 0.27942 138 4XX 0.00531 139 4YY -0.00238 140 4ZZ -0.00164 141 4XY 0.00691 142 4XZ 0.00981 143 4YZ 0.00720 144 14 C 1S 1.99223 145 2S 0.67978 146 2PX 0.72120 147 2PY 0.68692 148 2PZ 0.68536 149 3S 0.59803 150 3PX 0.34393 151 3PY 0.26669 152 3PZ 0.27943 153 4XX 0.00531 154 4YY -0.00238 155 4ZZ -0.00164 156 4XY 0.00691 157 4XZ 0.00982 158 4YZ 0.00720 159 15 C 1S 1.99294 160 2S 0.68084 161 2PX 0.69002 162 2PY 0.71648 163 2PZ 0.68497 164 3S 0.59650 165 3PX 0.22556 166 3PY 0.29774 167 3PZ 0.23638 168 4XX -0.00531 169 4YY 0.01078 170 4ZZ -0.00429 171 4XY 0.00608 172 4XZ 0.01050 173 4YZ 0.00602 174 16 H 1S 0.53331 175 2S 0.33536 176 17 H 1S 0.53331 177 2S 0.33536 178 18 H 1S 0.53041 179 2S 0.33999 180 19 H 1S 0.52873 181 2S 0.33076 182 20 H 1S 0.52873 183 2S 0.33076 184 21 H 1S 0.53041 185 2S 0.33999 186 22 H 1S 0.52739 187 2S 0.32446 188 23 H 1S 0.52739 189 2S 0.32446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.661559 -0.053654 -0.053655 0.347548 0.005782 0.005782 2 C -0.053654 4.901031 0.326109 0.002394 0.374902 -0.034077 3 C -0.053655 0.326109 4.901037 0.002395 -0.034076 0.374902 4 H 0.347548 0.002394 0.002395 0.684058 -0.000561 -0.000561 5 H 0.005782 0.374902 -0.034076 -0.000561 0.607885 -0.005360 6 H 0.005782 -0.034077 0.374902 -0.000561 -0.005360 0.607888 7 H 0.371671 0.002733 0.002732 -0.062408 0.000197 0.000197 8 O 0.254600 -0.031230 0.219210 -0.052511 0.002535 -0.044337 9 O 0.254604 0.219211 -0.031231 -0.052511 -0.044337 0.002535 10 C -0.000136 -0.036268 -0.016835 -0.000113 0.001914 0.001162 11 C -0.000136 -0.016835 -0.036267 -0.000113 0.001162 0.001913 12 C 0.000734 -0.046617 0.344415 0.002588 0.003153 -0.057206 13 C 0.000533 -0.024029 -0.025015 -0.000999 0.000035 0.005565 14 C 0.000533 -0.025014 -0.024030 -0.000999 0.005565 0.000035 15 C 0.000733 0.344418 -0.046617 0.002588 -0.057207 0.003153 16 H 0.000001 0.002528 -0.000006 0.000001 0.000257 0.000006 17 H 0.000001 -0.000006 0.002528 0.000001 0.000006 0.000257 18 H -0.000360 0.005106 -0.035563 0.000075 -0.000130 -0.004831 19 H 0.000027 0.000180 0.004390 0.000003 0.000008 -0.000132 20 H 0.000027 0.004390 0.000180 0.000003 -0.000132 0.000008 21 H -0.000360 -0.035563 0.005106 0.000075 -0.004830 -0.000130 22 H -0.000869 -0.010011 0.002702 0.000133 0.000240 -0.000033 23 H -0.000869 0.002702 -0.010012 0.000133 -0.000033 0.000240 7 8 9 10 11 12 1 C 0.371671 0.254600 0.254604 -0.000136 -0.000136 0.000734 2 C 0.002733 -0.031230 0.219211 -0.036268 -0.016835 -0.046617 3 C 0.002732 0.219210 -0.031231 -0.016835 -0.036267 0.344415 4 H -0.062408 -0.052511 -0.052511 -0.000113 -0.000113 0.002588 5 H 0.000197 0.002535 -0.044337 0.001914 0.001162 0.003153 6 H 0.000197 -0.044337 0.002535 0.001162 0.001913 -0.057206 7 H 0.604565 -0.034328 -0.034329 0.000015 0.000015 -0.000397 8 O -0.034328 8.286436 -0.046035 0.000858 0.002647 -0.046708 9 O -0.034329 -0.046035 8.286428 0.002647 0.000858 -0.001101 10 C 0.000015 0.000858 0.002647 4.984002 0.652709 -0.049410 11 C 0.000015 0.002647 0.000858 0.652709 4.983993 0.343009 12 C -0.000397 -0.046708 -0.001101 -0.049410 0.343009 5.068233 13 C 0.000143 -0.002133 0.000939 -0.034143 -0.027274 0.345118 14 C 0.000143 0.000940 -0.002131 -0.027273 -0.034144 -0.039872 15 C -0.000397 -0.001103 -0.046707 0.343001 -0.049409 0.008566 16 H 0.000000 0.000003 -0.000059 0.367391 -0.047089 0.005331 17 H 0.000000 -0.000059 0.000003 -0.047090 0.367391 -0.044065 18 H -0.000002 0.000921 -0.000068 0.006466 -0.033904 0.369553 19 H -0.000002 0.000184 -0.000018 0.002036 -0.004725 -0.030135 20 H -0.000002 -0.000018 0.000184 -0.004726 0.002036 0.001719 21 H -0.000002 -0.000068 0.000921 -0.033904 0.006466 -0.000038 22 H 0.000141 -0.000406 0.010281 0.005231 0.000925 0.001513 23 H 0.000141 0.010283 -0.000406 0.000925 0.005231 -0.033161 13 14 15 16 17 18 1 C 0.000533 0.000533 0.000733 0.000001 0.000001 -0.000360 2 C -0.024029 -0.025014 0.344418 0.002528 -0.000006 0.005106 3 C -0.025015 -0.024030 -0.046617 -0.000006 0.002528 -0.035563 4 H -0.000999 -0.000999 0.002588 0.000001 0.000001 0.000075 5 H 0.000035 0.005565 -0.057207 0.000257 0.000006 -0.000130 6 H 0.005565 0.000035 0.003153 0.000006 0.000257 -0.004831 7 H 0.000143 0.000143 -0.000397 0.000000 0.000000 -0.000002 8 O -0.002133 0.000940 -0.001103 0.000003 -0.000059 0.000921 9 O 0.000939 -0.002131 -0.046707 -0.000059 0.000003 -0.000068 10 C -0.034143 -0.027273 0.343001 0.367391 -0.047090 0.006466 11 C -0.027274 -0.034144 -0.049409 -0.047089 0.367391 -0.033904 12 C 0.345118 -0.039872 0.008566 0.005331 -0.044065 0.369553 13 C 5.092564 0.356045 -0.039871 -0.000178 0.003723 -0.040295 14 C 0.356045 5.092565 0.345118 0.003723 -0.000178 0.005118 15 C -0.039871 0.345118 5.068238 -0.044065 0.005331 -0.000038 16 H -0.000178 0.003723 -0.044065 0.592849 -0.006086 -0.000115 17 H 0.003723 -0.000178 0.005331 -0.006086 0.592849 -0.006160 18 H -0.040295 0.005118 -0.000038 -0.000115 -0.006160 0.608525 19 H 0.368144 -0.031223 0.001718 -0.000009 0.000541 -0.002430 20 H -0.031223 0.368144 -0.030134 0.000541 -0.000009 -0.000147 21 H 0.005118 -0.040296 0.369554 -0.006160 -0.000115 0.000001 22 H -0.034268 0.360281 -0.033162 -0.000204 0.000021 -0.000133 23 H 0.360281 -0.034266 0.001513 0.000021 -0.000204 -0.001192 19 20 21 22 23 1 C 0.000027 0.000027 -0.000360 -0.000869 -0.000869 2 C 0.000180 0.004390 -0.035563 -0.010011 0.002702 3 C 0.004390 0.000180 0.005106 0.002702 -0.010012 4 H 0.000003 0.000003 0.000075 0.000133 0.000133 5 H 0.000008 -0.000132 -0.004830 0.000240 -0.000033 6 H -0.000132 0.000008 -0.000130 -0.000033 0.000240 7 H -0.000002 -0.000002 -0.000002 0.000141 0.000141 8 O 0.000184 -0.000018 -0.000068 -0.000406 0.010283 9 O -0.000018 0.000184 0.000921 0.010281 -0.000406 10 C 0.002036 -0.004726 -0.033904 0.005231 0.000925 11 C -0.004725 0.002036 0.006466 0.000925 0.005231 12 C -0.030135 0.001719 -0.000038 0.001513 -0.033161 13 C 0.368144 -0.031223 0.005118 -0.034268 0.360281 14 C -0.031223 0.368144 -0.040296 0.360281 -0.034266 15 C 0.001718 -0.030134 0.369554 -0.033162 0.001513 16 H -0.000009 0.000541 -0.006160 -0.000204 0.000021 17 H 0.000541 -0.000009 -0.000115 0.000021 -0.000204 18 H -0.002430 -0.000147 0.000001 -0.000133 -0.001192 19 H 0.593584 -0.011336 -0.000147 0.004335 -0.035500 20 H -0.011336 0.593582 -0.002430 -0.035500 0.004335 21 H -0.000147 -0.002430 0.608524 -0.001192 -0.000133 22 H 0.004335 -0.035500 -0.001192 0.592717 -0.010889 23 H -0.035500 0.004335 -0.000133 -0.010889 0.592710 Mulliken charges: 1 1 C 0.205904 2 C 0.127600 3 C 0.127601 4 H 0.128783 5 H 0.143026 6 H 0.143025 7 H 0.149172 8 O -0.519681 9 O -0.519677 10 C -0.118458 11 C -0.118457 12 C -0.145222 13 C -0.278781 14 C -0.278785 15 C -0.145222 16 H 0.131322 17 H 0.131322 18 H 0.129606 19 H 0.140508 20 H 0.140509 21 H 0.129606 22 H 0.148149 23 H 0.148151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.483859 2 C 0.270627 3 C 0.270626 8 O -0.519681 9 O -0.519677 10 C 0.012864 11 C 0.012865 12 C -0.015617 13 C 0.009879 14 C 0.009873 15 C -0.015616 Electronic spatial extent (au): = 1324.8284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3623 Y= 0.0000 Z= 0.1189 Tot= 1.3674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5391 YY= -66.7356 ZZ= -63.3274 XY= -0.0001 XZ= 2.0316 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3283 YY= -1.8682 ZZ= 1.5399 XY= -0.0001 XZ= 2.0316 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.3083 YYY= 0.0008 ZZZ= -2.6964 XYY= -9.5818 XXY= -0.0006 XXZ= 1.7866 XZZ= 6.5482 YZZ= -0.0003 YYZ= -2.7129 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.9357 YYYY= -450.9428 ZZZZ= -383.5506 XXXY= -0.0018 XXXZ= 15.5581 YYYX= -0.0007 YYYZ= 0.0002 ZZZX= -8.5245 ZZZY= 0.0007 XXYY= -234.0246 XXZZ= -209.4360 YYZZ= -136.5781 XXYZ= 0.0004 YYXZ= 4.0937 ZZXY= 0.0006 N-N= 6.750979742849D+02 E-N=-2.515358738660D+03 KE= 4.958005887906D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147654 29.026822 2 O -19.147650 29.026776 3 O -10.277606 15.889734 4 O -10.240720 15.887568 5 O -10.240541 15.896267 6 O -10.193957 15.895417 7 O -10.193929 15.886181 8 O -10.185458 15.874846 9 O -10.184631 15.888812 10 O -10.183847 15.882919 11 O -10.183652 15.889398 12 O -1.066293 2.259694 13 O -0.979991 2.722354 14 O -0.861543 1.371630 15 O -0.749116 1.541344 16 O -0.748113 1.508425 17 O -0.740322 1.544934 18 O -0.638044 1.723921 19 O -0.614169 1.554423 20 O -0.590715 1.503610 21 O -0.586746 1.471089 22 O -0.525084 0.984266 23 O -0.507950 1.065267 24 O -0.495010 1.515875 25 O -0.479221 1.456056 26 O -0.448362 1.108808 27 O -0.430699 1.554913 28 O -0.428830 1.401234 29 O -0.406582 1.371306 30 O -0.403543 1.311034 31 O -0.397121 1.177254 32 O -0.385162 1.203673 33 O -0.372624 1.538862 34 O -0.352632 1.601573 35 O -0.329303 2.133072 36 O -0.321976 1.648029 37 O -0.302651 1.509847 38 O -0.301910 1.546157 39 O -0.260849 1.627286 40 O -0.259800 2.131603 41 O -0.236979 1.768015 42 V 0.011852 1.423262 43 V 0.077373 0.945526 44 V 0.096118 1.103590 45 V 0.109602 1.075628 46 V 0.122842 1.953167 47 V 0.130581 1.238211 48 V 0.138352 1.343294 49 V 0.141276 1.024544 50 V 0.154847 1.156917 51 V 0.171046 1.260920 52 V 0.171056 1.664410 53 V 0.171813 1.353834 54 V 0.198151 2.058547 55 V 0.200770 1.223635 56 V 0.209994 1.419126 57 V 0.212921 1.702177 58 V 0.224621 1.704385 59 V 0.225745 1.204348 60 V 0.241495 1.600173 61 V 0.243833 1.645778 62 V 0.253035 1.649051 63 V 0.279785 1.702759 64 V 0.314182 2.573203 65 V 0.344476 1.867242 66 V 0.395242 2.123010 67 V 0.422549 2.116028 68 V 0.486209 1.664441 69 V 0.499913 1.951881 70 V 0.514807 1.786794 71 V 0.531330 1.877642 72 V 0.547981 2.566997 73 V 0.556615 2.002404 74 V 0.562631 2.260826 75 V 0.592802 2.311529 76 V 0.598850 2.406278 77 V 0.604374 2.359414 78 V 0.622744 2.206985 79 V 0.639548 2.525934 80 V 0.640664 2.277275 81 V 0.661561 2.342219 82 V 0.676357 2.523461 83 V 0.678801 2.649697 84 V 0.710297 2.396038 85 V 0.712896 2.252071 86 V 0.768083 2.262395 87 V 0.791146 2.058175 88 V 0.805275 2.667886 89 V 0.809691 2.236292 90 V 0.828961 2.501542 91 V 0.830124 2.669749 92 V 0.839633 2.729379 93 V 0.844211 2.728778 94 V 0.852816 2.491941 95 V 0.859819 2.571814 96 V 0.865664 2.696732 97 V 0.879975 2.626005 98 V 0.898000 2.562575 99 V 0.913387 2.659258 100 V 0.913663 2.391320 101 V 0.933476 2.694372 102 V 0.937375 2.782678 103 V 0.942145 2.781166 104 V 0.961598 2.412844 105 V 1.030971 2.556378 106 V 1.036581 2.761532 107 V 1.074067 2.327761 108 V 1.103333 2.817764 109 V 1.113283 3.133932 110 V 1.161660 2.395631 111 V 1.173753 2.571486 112 V 1.204004 2.572291 113 V 1.222004 2.318138 114 V 1.259512 2.509690 115 V 1.305542 2.580345 116 V 1.331900 2.540222 117 V 1.377182 2.968494 118 V 1.393652 2.869601 119 V 1.490057 2.675613 120 V 1.494348 2.633121 121 V 1.537478 2.718279 122 V 1.581902 2.733949 123 V 1.589791 2.703050 124 V 1.635938 2.843404 125 V 1.640363 2.937966 126 V 1.677452 2.900998 127 V 1.698046 2.990583 128 V 1.718195 3.021678 129 V 1.731182 2.966071 130 V 1.761479 3.076477 131 V 1.776029 3.023696 132 V 1.792730 3.070005 133 V 1.823199 3.322793 134 V 1.826962 3.009181 135 V 1.865748 3.322049 136 V 1.897119 3.230223 137 V 1.923865 3.306243 138 V 1.932142 3.384964 139 V 1.966037 3.816206 140 V 1.990792 3.473890 141 V 2.008862 3.688953 142 V 2.025288 3.448333 143 V 2.048438 3.456800 144 V 2.050546 3.710917 145 V 2.072371 3.502771 146 V 2.101214 3.516608 147 V 2.118202 3.563527 148 V 2.124808 3.541868 149 V 2.188092 3.443929 150 V 2.198459 3.722430 151 V 2.202639 3.985278 152 V 2.236001 3.746627 153 V 2.251420 3.643173 154 V 2.306328 3.762617 155 V 2.350710 3.727624 156 V 2.371646 3.810976 157 V 2.384944 3.778195 158 V 2.406202 3.737856 159 V 2.428245 3.970132 160 V 2.437493 3.881868 161 V 2.447152 3.883212 162 V 2.473013 3.927343 163 V 2.534474 3.958742 164 V 2.574794 4.025757 165 V 2.608454 4.255002 166 V 2.661696 4.188010 167 V 2.666855 4.142274 168 V 2.697109 4.224121 169 V 2.697375 4.170089 170 V 2.731087 4.241945 171 V 2.774345 4.458749 172 V 2.786081 4.314326 173 V 2.823471 4.367708 174 V 2.871929 4.586079 175 V 2.895123 4.661422 176 V 2.913214 4.624010 177 V 2.998269 4.599290 178 V 3.151855 5.081265 179 V 3.997015 10.764513 180 V 4.170993 10.159051 181 V 4.184447 10.552497 182 V 4.264325 10.281904 183 V 4.281406 10.292706 184 V 4.416654 10.681003 185 V 4.428256 10.552834 186 V 4.557071 10.556981 187 V 4.564975 10.641374 188 V 4.709438 11.103044 189 V 5.028361 12.111340 Total kinetic energy from orbitals= 4.958005887906D+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 0.018383115 0.000007178 -0.023806762 2 6 -0.012756090 -0.007498453 0.002948272 3 6 -0.012757316 0.007494874 0.002950147 4 1 -0.007571571 -0.000000112 -0.000305311 5 1 0.006911851 0.006268324 0.006152651 6 1 0.006913459 -0.006268328 0.006150085 7 1 0.001922261 -0.000001086 0.009621565 8 8 -0.003218434 -0.013228783 0.004623217 9 8 -0.003220760 0.013224425 0.004627666 10 6 -0.004520227 0.001284684 0.002625021 11 6 -0.004519835 -0.001285652 0.002624277 12 6 0.002633343 0.001823958 -0.004883128 13 6 -0.003257162 0.007549496 0.007643122 14 6 -0.003255600 -0.007551190 0.007641092 15 6 0.002634624 -0.001822487 -0.004884323 16 1 0.006906677 0.000396236 -0.003636051 17 1 0.006906415 -0.000394371 -0.003635712 18 1 -0.000234154 -0.008647071 -0.001008746 19 1 -0.004058089 -0.000770589 -0.004199357 20 1 -0.004058217 0.000770490 -0.004199042 21 1 -0.000235949 0.008647584 -0.001007240 22 1 0.005225678 0.001212198 -0.003020389 23 1 0.005225979 -0.001211324 -0.003021055 ------------------------------------------------------------------- Cartesian Forces: Max 0.023806762 RMS 0.006565316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013284422 RMS 0.003056101 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00363 0.00609 0.01171 0.01255 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03938 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05228 0.05500 0.06857 0.07170 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08374 Eigenvalues --- 0.08432 0.08736 0.09520 0.10107 0.10364 Eigenvalues --- 0.11507 0.11975 0.12057 0.15987 0.15998 Eigenvalues --- 0.16293 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25432 0.25787 0.27145 0.27714 0.27807 Eigenvalues --- 0.29933 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33159 0.33159 0.33287 0.33287 0.33672 Eigenvalues --- 0.33712 0.36129 0.36216 0.36216 0.36230 Eigenvalues --- 0.39145 0.39320 0.50943 RFO step: Lambda=-7.86444158D-03 EMin= 3.62556133D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02364025 RMS(Int)= 0.00060359 Iteration 2 RMS(Cart)= 0.00054333 RMS(Int)= 0.00029580 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07818 -0.00162 0.00000 -0.00470 -0.00470 2.07349 R2 2.07888 -0.00443 0.00000 -0.01284 -0.01284 2.06604 R3 2.71916 -0.01328 0.00000 -0.03378 -0.03364 2.68552 R4 2.71915 -0.01328 0.00000 -0.03377 -0.03363 2.68552 R5 2.94319 -0.00465 0.00000 -0.01535 -0.01518 2.92801 R6 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06639 R7 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R8 2.93619 -0.00192 0.00000 -0.00697 -0.00686 2.92933 R9 2.09159 -0.00850 0.00000 -0.02520 -0.02520 2.06639 R10 2.72837 -0.00485 0.00000 -0.01183 -0.01188 2.71649 R11 2.93619 -0.00192 0.00000 -0.00697 -0.00686 2.92933 R12 2.53609 -0.00450 0.00000 -0.01020 -0.01030 2.52579 R13 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R14 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R15 2.86815 0.00118 0.00000 0.00193 0.00189 2.87004 R16 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R17 2.93039 -0.00016 0.00000 0.00122 0.00114 2.93153 R18 2.09218 -0.00864 0.00000 -0.02564 -0.02564 2.06654 R19 2.91801 0.00362 0.00000 0.01767 0.01743 2.93544 R20 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R21 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R22 2.93039 -0.00016 0.00000 0.00122 0.00114 2.93153 R23 2.08551 -0.00562 0.00000 -0.01650 -0.01650 2.06901 R24 2.08773 -0.00607 0.00000 -0.01787 -0.01787 2.06986 R25 2.09219 -0.00864 0.00000 -0.02564 -0.02564 2.06654 A1 2.01657 -0.00803 0.00000 -0.07551 -0.07544 1.94113 A2 1.91207 0.00106 0.00000 0.00965 0.00949 1.92156 A3 1.91207 0.00106 0.00000 0.00966 0.00950 1.92157 A4 1.87355 0.00155 0.00000 0.02212 0.02142 1.89497 A5 1.87354 0.00155 0.00000 0.02212 0.02142 1.89497 A6 1.87030 0.00363 0.00000 0.01848 0.01823 1.88853 A7 1.99169 -0.00099 0.00000 -0.03054 -0.03166 1.96004 A8 1.83651 -0.00158 0.00000 -0.00056 -0.00073 1.83578 A9 1.91454 0.00027 0.00000 -0.00341 -0.00356 1.91098 A10 1.81440 0.00223 0.00000 0.04235 0.04302 1.85741 A11 1.95089 -0.00289 0.00000 -0.03680 -0.03821 1.91268 A12 1.95101 0.00335 0.00000 0.03572 0.03562 1.98663 A13 1.99169 -0.00099 0.00000 -0.03053 -0.03166 1.96004 A14 1.83651 -0.00158 0.00000 -0.00056 -0.00073 1.83579 A15 1.91454 0.00027 0.00000 -0.00342 -0.00356 1.91098 A16 1.81440 0.00222 0.00000 0.04234 0.04301 1.85742 A17 1.95089 -0.00289 0.00000 -0.03679 -0.03820 1.91269 A18 1.95100 0.00335 0.00000 0.03571 0.03562 1.98661 A19 1.91075 -0.00024 0.00000 -0.00814 -0.00788 1.90288 A20 1.91075 -0.00024 0.00000 -0.00814 -0.00788 1.90287 A21 1.99981 -0.00018 0.00000 -0.00582 -0.00587 1.99394 A22 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A23 2.08004 0.00511 0.00000 0.03287 0.03289 2.11294 A24 1.99981 -0.00018 0.00000 -0.00582 -0.00588 1.99394 A25 2.20322 -0.00492 0.00000 -0.02698 -0.02696 2.17626 A26 2.08004 0.00511 0.00000 0.03287 0.03289 2.11293 A27 1.84535 0.00091 0.00000 0.01536 0.01538 1.86073 A28 1.90738 -0.00101 0.00000 -0.00729 -0.00731 1.90007 A29 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A30 1.87397 0.00149 0.00000 0.01243 0.01246 1.88643 A31 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A32 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 A33 1.91981 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A34 1.91160 -0.00082 0.00000 -0.01310 -0.01306 1.89854 A35 1.90692 0.00013 0.00000 -0.00072 -0.00066 1.90627 A36 1.92925 0.00113 0.00000 0.01000 0.00992 1.93917 A37 1.93619 0.00125 0.00000 0.01244 0.01235 1.94853 A38 1.85902 -0.00023 0.00000 0.00185 0.00172 1.86074 A39 1.91982 -0.00144 0.00000 -0.01043 -0.01044 1.90937 A40 1.92925 0.00113 0.00000 0.01000 0.00993 1.93917 A41 1.93618 0.00125 0.00000 0.01244 0.01235 1.94853 A42 1.91160 -0.00082 0.00000 -0.01310 -0.01306 1.89854 A43 1.90692 0.00013 0.00000 -0.00072 -0.00066 1.90627 A44 1.85902 -0.00023 0.00000 0.00185 0.00172 1.86073 A45 1.84533 0.00091 0.00000 0.01536 0.01538 1.86072 A46 1.90740 -0.00101 0.00000 -0.00729 -0.00732 1.90008 A47 1.92793 -0.00021 0.00000 -0.01013 -0.01017 1.91776 A48 1.87397 0.00149 0.00000 0.01243 0.01246 1.88643 A49 1.97472 -0.00101 0.00000 -0.01277 -0.01274 1.96198 A50 1.93128 -0.00012 0.00000 0.00328 0.00317 1.93445 D1 1.75088 0.00345 0.00000 0.02876 0.02888 1.77976 D2 -2.33009 -0.00481 0.00000 -0.04405 -0.04450 -2.37459 D3 -0.32215 -0.00048 0.00000 0.00131 0.00114 -0.32102 D4 -1.75084 -0.00345 0.00000 -0.02876 -0.02889 -1.77972 D5 2.33014 0.00481 0.00000 0.04404 0.04448 2.37462 D6 0.32220 0.00048 0.00000 -0.00132 -0.00115 0.32105 D7 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D8 1.97769 0.00123 0.00000 0.03552 0.03535 2.01304 D9 -2.20425 0.00443 0.00000 0.07572 0.07539 -2.12887 D10 -1.97758 -0.00123 0.00000 -0.03554 -0.03537 -2.01295 D11 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D12 2.10130 0.00320 0.00000 0.04019 0.04002 2.14133 D13 2.20435 -0.00443 0.00000 -0.07575 -0.07542 2.12894 D14 -2.10119 -0.00320 0.00000 -0.04022 -0.04006 -2.14125 D15 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D16 -0.19612 0.00029 0.00000 0.00332 0.00318 -0.19294 D17 -2.29510 0.00109 0.00000 0.01854 0.01937 -2.27573 D18 1.88092 0.00143 0.00000 0.01790 0.01796 1.89888 D19 -0.97665 0.00051 0.00000 0.00054 0.00040 -0.97625 D20 1.03550 0.00223 0.00000 0.01950 0.01941 1.05491 D21 -3.11896 0.00129 0.00000 0.01225 0.01217 -3.10679 D22 1.25062 -0.00278 0.00000 -0.07032 -0.06983 1.18079 D23 -3.02042 -0.00106 0.00000 -0.05137 -0.05081 -3.07123 D24 -0.89170 -0.00201 0.00000 -0.05861 -0.05806 -0.94975 D25 -3.00686 0.00029 0.00000 -0.01796 -0.01817 -3.02503 D26 -0.99471 0.00201 0.00000 0.00099 0.00084 -0.99387 D27 1.13401 0.00107 0.00000 -0.00626 -0.00640 1.12761 D28 0.19602 -0.00029 0.00000 -0.00329 -0.00316 0.19287 D29 2.29500 -0.00109 0.00000 -0.01852 -0.01935 2.27566 D30 -1.88101 -0.00143 0.00000 -0.01787 -0.01793 -1.89895 D31 0.97658 -0.00051 0.00000 -0.00051 -0.00037 0.97621 D32 -1.03557 -0.00223 0.00000 -0.01947 -0.01938 -1.05495 D33 3.11890 -0.00129 0.00000 -0.01222 -0.01214 3.10676 D34 -1.25069 0.00278 0.00000 0.07034 0.06985 -1.18084 D35 3.02035 0.00106 0.00000 0.05139 0.05084 3.07118 D36 0.89163 0.00201 0.00000 0.05863 0.05808 0.94971 D37 3.00679 -0.00029 0.00000 0.01799 0.01820 3.02499 D38 0.99464 -0.00201 0.00000 -0.00096 -0.00081 0.99383 D39 -1.13408 -0.00107 0.00000 0.00628 0.00643 -1.12765 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 3.12523 0.00084 0.00000 0.00551 0.00531 3.13053 D42 -3.12522 -0.00084 0.00000 -0.00552 -0.00532 -3.13053 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.03113 -0.00087 0.00000 -0.00300 -0.00276 1.02836 D45 -1.00379 -0.00086 0.00000 -0.00802 -0.00810 -1.01189 D46 -3.13984 -0.00112 0.00000 -0.01272 -0.01261 3.13073 D47 -2.12559 -0.00019 0.00000 0.00152 0.00174 -2.12384 D48 2.12269 -0.00019 0.00000 -0.00350 -0.00360 2.11909 D49 -0.01336 -0.00044 0.00000 -0.00821 -0.00811 -0.02147 D50 -1.03113 0.00087 0.00000 0.00300 0.00277 -1.02836 D51 1.00378 0.00086 0.00000 0.00802 0.00811 1.01189 D52 3.13983 0.00112 0.00000 0.01273 0.01262 -3.13074 D53 2.12560 0.00019 0.00000 -0.00153 -0.00174 2.12385 D54 -2.12269 0.00019 0.00000 0.00350 0.00360 -2.11909 D55 0.01337 0.00044 0.00000 0.00821 0.00811 0.02147 D56 1.03875 0.00119 0.00000 0.01526 0.01518 1.05393 D57 -3.12071 0.00115 0.00000 0.01253 0.01258 -3.10813 D58 -1.09055 0.00048 0.00000 0.00695 0.00697 -1.08359 D59 -0.95495 -0.00015 0.00000 -0.00561 -0.00574 -0.96070 D60 1.16877 -0.00019 0.00000 -0.00834 -0.00834 1.16042 D61 -3.08426 -0.00087 0.00000 -0.01392 -0.01396 -3.09821 D62 -3.11774 0.00019 0.00000 -0.00009 -0.00024 -3.11798 D63 -0.99402 0.00015 0.00000 -0.00282 -0.00284 -0.99686 D64 1.03614 -0.00053 0.00000 -0.00841 -0.00846 1.02769 D65 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D66 2.11319 -0.00123 0.00000 -0.01672 -0.01676 2.09642 D67 -2.11182 -0.00002 0.00000 -0.00031 -0.00024 -2.11206 D68 -2.11315 0.00123 0.00000 0.01671 0.01675 -2.09641 D69 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D70 2.05820 0.00121 0.00000 0.01641 0.01652 2.07472 D71 2.11185 0.00002 0.00000 0.00030 0.00022 2.11207 D72 -2.05817 -0.00121 0.00000 -0.01642 -0.01653 -2.07470 D73 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D74 -1.03876 -0.00119 0.00000 -0.01525 -0.01517 -1.05393 D75 0.95493 0.00015 0.00000 0.00562 0.00576 0.96069 D76 3.11772 -0.00019 0.00000 0.00010 0.00026 3.11797 D77 3.12070 -0.00115 0.00000 -0.01253 -0.01258 3.10813 D78 -1.16879 0.00019 0.00000 0.00835 0.00835 -1.16044 D79 0.99400 -0.00015 0.00000 0.00283 0.00285 0.99685 D80 1.09055 -0.00048 0.00000 -0.00694 -0.00696 1.08359 D81 3.08424 0.00087 0.00000 0.01393 0.01397 3.09821 D82 -1.03616 0.00053 0.00000 0.00842 0.00847 -1.02769 Item Value Threshold Converged? Maximum Force 0.013284 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.131683 0.001800 NO RMS Displacement 0.023683 0.001200 NO Predicted change in Energy=-4.236362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284343 -0.000313 0.366426 2 6 0 -0.420723 -0.774668 -0.793428 3 6 0 -0.420899 0.774769 -0.793235 4 1 0 -2.145206 -0.000453 1.454811 5 1 0 -0.417496 -1.189505 -1.805166 6 1 0 -0.417810 1.189858 -1.804872 7 1 0 -3.345472 -0.000384 0.103165 8 8 0 -1.676664 1.151034 -0.203402 9 8 0 -1.676429 -1.151362 -0.203745 10 6 0 2.034867 -0.667998 -0.673733 11 6 0 2.034723 0.668592 -0.673586 12 6 0 0.816196 1.292032 -0.015446 13 6 0 0.741534 0.776609 1.445819 14 6 0 0.741692 -0.776758 1.445645 15 6 0 0.816470 -1.291841 -0.015734 16 1 0 2.825877 -1.286438 -1.089743 17 1 0 2.825601 1.287293 -1.089460 18 1 0 0.841589 2.384991 -0.041576 19 1 0 1.597717 1.170895 2.002804 20 1 0 1.597948 -1.170998 2.002550 21 1 0 0.842091 -2.384790 -0.042103 22 1 0 -0.156489 -1.180877 1.924905 23 1 0 -0.156726 1.180437 1.925175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.327653 0.000000 3 C 2.327658 1.549437 0.000000 4 H 1.097242 2.937316 2.937331 0.000000 5 H 3.100824 1.093488 2.209613 3.876374 0.000000 6 H 3.100804 2.209613 1.093488 3.876373 2.379364 7 H 1.093299 3.155559 3.155554 1.807647 3.691718 8 O 1.421118 2.373573 1.437507 2.072467 3.103108 9 O 1.421115 1.437505 2.373569 2.072475 2.037380 10 C 4.492583 2.460818 2.850727 4.738071 2.750672 11 C 4.492593 2.850715 2.460827 4.738090 3.278166 12 C 3.380728 2.531101 1.550136 3.549940 3.298957 13 C 3.305243 2.961677 2.522820 2.989511 3.972136 14 C 3.305218 2.522828 2.961662 2.989467 3.475896 15 C 3.380700 1.550136 2.531100 3.549888 2.176054 16 H 5.467074 3.300019 3.857207 5.730635 3.322754 17 H 5.467089 3.857193 3.300029 5.730665 4.142999 18 H 3.953175 3.484560 2.179836 4.104931 4.180021 19 H 4.372625 3.959574 3.471248 3.960028 4.912556 20 H 4.372595 3.471253 3.959567 3.959974 4.308255 21 H 3.953127 2.179835 3.484559 4.104845 2.474602 22 H 2.889697 2.761187 3.358980 2.359955 3.739201 23 H 2.889744 3.359007 2.761179 2.360041 4.427197 6 7 8 9 10 6 H 0.000000 7 H 3.691678 0.000000 8 O 2.037382 2.050528 0.000000 9 O 3.103069 2.050524 2.302395 0.000000 10 C 3.278220 5.476982 4.159994 3.772035 0.000000 11 C 2.750717 5.476986 3.772031 4.160003 1.336589 12 C 2.176064 4.359345 2.503909 3.495541 2.400045 13 C 3.475895 4.371506 2.950900 3.504951 2.872647 14 C 3.972139 4.371490 3.504880 2.950953 2.485134 15 C 3.298984 4.359330 3.495508 2.503922 1.518761 16 H 4.143062 6.415802 5.196128 4.590642 1.086844 17 H 3.322803 6.415810 4.590649 5.196133 2.149710 18 H 2.474599 4.821042 2.808993 4.344250 3.338305 19 H 4.308260 5.423619 3.948330 4.580586 3.276656 20 H 4.912574 5.423597 4.580517 3.948376 2.757969 21 H 4.180049 4.821014 4.344214 2.808988 2.183814 22 H 4.427178 3.857709 3.504059 2.615767 3.437732 23 H 3.739185 3.857740 2.615706 3.504152 3.869640 11 12 13 14 15 11 C 0.000000 12 C 1.518761 0.000000 13 C 2.485133 1.551300 0.000000 14 C 2.872648 2.533817 1.553368 0.000000 15 C 2.400043 2.583873 2.533819 1.551299 0.000000 16 H 2.149710 3.441139 3.876819 3.321414 2.278430 17 H 1.086844 2.278429 3.321411 3.876821 3.441138 18 H 2.183812 1.093567 2.193000 3.495492 3.677009 19 H 2.757961 2.167668 1.094871 2.199218 3.278706 20 H 3.276670 3.278713 2.199219 1.094871 2.167667 21 H 3.338305 3.677009 3.495492 2.192998 1.093567 22 H 3.869638 3.290343 2.206291 1.095322 2.173715 23 H 3.437731 2.173716 1.095322 2.206290 3.290349 16 17 18 19 20 16 H 0.000000 17 H 2.573731 0.000000 18 H 4.302958 2.497861 0.000000 19 H 4.136509 3.329165 2.495044 0.000000 20 H 3.329175 4.136526 4.170801 2.341893 0.000000 21 H 2.497866 4.302960 4.769781 4.170793 2.495038 22 H 4.241904 4.906233 4.192687 2.934986 1.756182 23 H 4.906233 4.241900 2.513104 1.756186 2.934981 21 22 23 21 H 0.000000 22 H 2.513103 0.000000 23 H 4.192691 2.361314 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 2.306532 -0.000010 0.307295 2 6 0 0.425967 0.774742 -0.824606 3 6 0 0.425961 -0.774694 -0.824653 4 1 0 2.183591 -0.000022 1.397628 5 1 0 0.407748 1.189736 -1.836122 6 1 0 0.407783 -1.189628 -1.836195 7 1 0 3.363630 -0.000022 0.028287 8 8 0 1.690312 -1.151197 -0.253612 9 8 0 1.690346 1.151198 -0.253600 10 6 0 -2.027585 0.668341 -0.668434 11 6 0 -2.027598 -0.668248 -0.668493 12 6 0 -0.799496 -1.291933 -0.028637 13 6 0 -0.703056 -0.776744 1.431436 14 6 0 -0.703031 0.776623 1.431501 15 6 0 -0.799465 1.291940 -0.028526 16 1 0 -2.824619 1.286938 -1.072543 17 1 0 -2.824645 -1.286793 -1.072658 18 1 0 -0.825405 -2.384885 -0.054553 19 1 0 -1.550911 -1.171016 2.001027 20 1 0 -1.550866 1.170876 2.001134 21 1 0 -0.825345 2.384896 -0.054344 22 1 0 0.202224 1.180563 1.897416 23 1 0 0.202183 -1.180751 1.897322 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131395 1.1750489 1.0761508 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 675.8684172540 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\Product_B3LYP6_31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000144 -0.000003 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.584501593 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.008292774 0.000003346 -0.008082308 2 6 -0.004550969 -0.002816107 0.001483275 3 6 -0.004551622 0.002815381 0.001484762 4 1 -0.001854497 -0.000001109 0.002540435 5 1 0.000656707 0.000477355 -0.000643747 6 1 0.000657609 -0.000477085 -0.000643749 7 1 -0.002120395 -0.000000672 0.001998626 8 8 0.002375550 -0.005074562 0.000397827 9 8 0.002375215 0.005074017 0.000400686 10 6 -0.002321876 -0.003882003 0.000546514 11 6 -0.002322664 0.003881376 0.000546978 12 6 0.000829608 0.000361692 -0.001074862 13 6 0.000492625 0.000848656 0.001463983 14 6 0.000492568 -0.000849011 0.001464016 15 6 0.000829748 -0.000361558 -0.001074982 16 1 0.000592167 0.000881771 -0.000162305 17 1 0.000592412 -0.000881658 -0.000162493 18 1 -0.000143439 0.000325548 0.000211396 19 1 0.000097750 -0.000524060 0.000117710 20 1 0.000097821 0.000524216 0.000117760 21 1 -0.000143171 -0.000325662 0.000211014 22 1 -0.000187089 0.000444606 -0.000570193 23 1 -0.000186833 -0.000444477 -0.000570345 ------------------------------------------------------------------- Cartesian Forces: Max 0.008292774 RMS 0.002204936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005079197 RMS 0.000929513 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= -4.35D-03 DEPred=-4.24D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6644D-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 0.01257 0.01606 Eigenvalues --- 0.01845 0.01948 0.02879 0.03129 0.03601 Eigenvalues --- 0.04164 0.04406 0.04476 0.04915 0.04916 Eigenvalues --- 0.05176 0.05197 0.05458 0.06579 0.06940 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08190 Eigenvalues --- 0.08426 0.08829 0.09164 0.10038 0.10241 Eigenvalues --- 0.11748 0.12067 0.12162 0.15553 0.15994 Eigenvalues --- 0.16327 0.19021 0.20795 0.23702 0.24190 Eigenvalues --- 0.25243 0.25776 0.27141 0.27761 0.27793 Eigenvalues --- 0.29954 0.32054 0.32905 0.32923 0.32939 Eigenvalues --- 0.33107 0.33159 0.33250 0.33287 0.33675 Eigenvalues --- 0.34321 0.34969 0.36126 0.36216 0.36261 Eigenvalues --- 0.39320 0.39450 0.51659 RFO step: Lambda=-5.89344745D-04 EMin= 3.65405566D-03 Quartic linear search produced a step of 0.10720. Iteration 1 RMS(Cart)= 0.00884325 RMS(Int)= 0.00009005 Iteration 2 RMS(Cart)= 0.00007405 RMS(Int)= 0.00004046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07349 0.00228 -0.00050 0.00765 0.00714 2.08063 R2 2.06604 0.00158 -0.00138 0.00560 0.00422 2.07026 R3 2.68552 -0.00403 -0.00361 -0.01163 -0.01519 2.67033 R4 2.68552 -0.00403 -0.00361 -0.01162 -0.01519 2.67033 R5 2.92801 0.00059 -0.00163 0.00648 0.00484 2.93285 R6 2.06639 0.00042 -0.00270 0.00223 -0.00047 2.06592 R7 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70171 R8 2.92933 -0.00012 -0.00074 0.00001 -0.00071 2.92862 R9 2.06639 0.00042 -0.00270 0.00223 -0.00047 2.06592 R10 2.71649 -0.00508 -0.00127 -0.01349 -0.01478 2.70172 R11 2.92933 -0.00012 -0.00074 0.00001 -0.00071 2.92862 R12 2.52579 0.00265 -0.00110 0.00543 0.00432 2.53011 R13 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R14 2.05384 -0.00001 0.00176 -0.00056 0.00119 2.05503 R15 2.87004 -0.00170 0.00020 -0.00624 -0.00604 2.86400 R16 2.05384 -0.00001 0.00176 -0.00056 0.00119 2.05503 R17 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R18 2.06654 0.00032 -0.00275 0.00191 -0.00084 2.06571 R19 2.93544 0.00055 0.00187 0.00089 0.00272 2.93816 R20 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R21 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R22 2.93153 0.00116 0.00012 0.00437 0.00448 2.93601 R23 2.06901 -0.00005 -0.00177 0.00037 -0.00140 2.06761 R24 2.06986 -0.00026 -0.00192 -0.00028 -0.00219 2.06767 R25 2.06654 0.00032 -0.00275 0.00191 -0.00084 2.06571 A1 1.94113 -0.00227 -0.00809 -0.02225 -0.03032 1.91081 A2 1.92156 0.00034 0.00102 0.00508 0.00604 1.92760 A3 1.92157 0.00034 0.00102 0.00507 0.00603 1.92761 A4 1.89497 0.00031 0.00230 0.00487 0.00702 1.90199 A5 1.89497 0.00031 0.00230 0.00487 0.00702 1.90199 A6 1.88853 0.00104 0.00195 0.00301 0.00489 1.89342 A7 1.96004 -0.00020 -0.00339 -0.00305 -0.00656 1.95348 A8 1.83578 -0.00054 -0.00008 -0.00258 -0.00270 1.83309 A9 1.91098 0.00026 -0.00038 0.00170 0.00130 1.91228 A10 1.85741 0.00069 0.00461 0.00817 0.01286 1.87028 A11 1.91268 0.00002 -0.00410 0.00250 -0.00176 1.91092 A12 1.98663 -0.00026 0.00382 -0.00705 -0.00323 1.98340 A13 1.96004 -0.00020 -0.00339 -0.00306 -0.00656 1.95348 A14 1.83579 -0.00054 -0.00008 -0.00258 -0.00270 1.83309 A15 1.91098 0.00026 -0.00038 0.00169 0.00130 1.91228 A16 1.85742 0.00069 0.00461 0.00817 0.01287 1.87028 A17 1.91269 0.00002 -0.00409 0.00250 -0.00177 1.91093 A18 1.98661 -0.00026 0.00382 -0.00704 -0.00322 1.98339 A19 1.90288 -0.00001 -0.00084 -0.00106 -0.00187 1.90101 A20 1.90287 -0.00001 -0.00084 -0.00106 -0.00186 1.90101 A21 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A22 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16539 A23 2.11294 0.00103 0.00353 0.00494 0.00846 2.12140 A24 1.99394 0.00013 -0.00063 0.00297 0.00233 1.99627 A25 2.17626 -0.00116 -0.00289 -0.00797 -0.01087 2.16539 A26 2.11293 0.00103 0.00353 0.00494 0.00846 2.12140 A27 1.86073 -0.00064 0.00165 -0.00655 -0.00491 1.85582 A28 1.90007 0.00008 -0.00078 0.00013 -0.00065 1.89942 A29 1.91776 0.00023 -0.00109 0.00237 0.00129 1.91905 A30 1.88643 0.00004 0.00134 -0.00072 0.00062 1.88705 A31 1.96198 0.00033 -0.00137 0.00450 0.00315 1.96512 A32 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 A33 1.90937 0.00011 -0.00112 0.00218 0.00106 1.91043 A34 1.89854 0.00036 -0.00140 0.00606 0.00466 1.90321 A35 1.90627 -0.00025 -0.00007 -0.00450 -0.00457 1.90170 A36 1.93917 -0.00030 0.00106 -0.00286 -0.00181 1.93736 A37 1.94853 -0.00018 0.00132 -0.00535 -0.00405 1.94448 A38 1.86074 0.00028 0.00018 0.00471 0.00489 1.86563 A39 1.90937 0.00011 -0.00112 0.00218 0.00105 1.91043 A40 1.93917 -0.00030 0.00106 -0.00286 -0.00181 1.93736 A41 1.94853 -0.00018 0.00132 -0.00535 -0.00405 1.94448 A42 1.89854 0.00036 -0.00140 0.00606 0.00466 1.90321 A43 1.90627 -0.00025 -0.00007 -0.00450 -0.00457 1.90170 A44 1.86073 0.00028 0.00018 0.00471 0.00489 1.86562 A45 1.86072 -0.00064 0.00165 -0.00655 -0.00491 1.85581 A46 1.90008 0.00008 -0.00078 0.00012 -0.00066 1.89942 A47 1.91776 0.00023 -0.00109 0.00238 0.00129 1.91905 A48 1.88643 0.00004 0.00134 -0.00072 0.00062 1.88705 A49 1.96198 0.00033 -0.00137 0.00450 0.00314 1.96512 A50 1.93445 -0.00006 0.00034 -0.00010 0.00022 1.93467 D1 1.77976 0.00102 0.00310 -0.00099 0.00215 1.78191 D2 -2.37459 -0.00137 -0.00477 -0.02216 -0.02703 -2.40162 D3 -0.32102 -0.00025 0.00012 -0.01205 -0.01198 -0.33300 D4 -1.77972 -0.00102 -0.00310 0.00097 -0.00216 -1.78189 D5 2.37462 0.00137 0.00477 0.02215 0.02701 2.40164 D6 0.32105 0.00025 -0.00012 0.01204 0.01196 0.33301 D7 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D8 2.01304 0.00041 0.00379 0.00668 0.01044 2.02348 D9 -2.12887 -0.00008 0.00808 -0.00234 0.00571 -2.12316 D10 -2.01295 -0.00041 -0.00379 -0.00672 -0.01049 -2.02344 D11 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D12 2.14133 -0.00048 0.00429 -0.00903 -0.00476 2.13657 D13 2.12894 0.00008 -0.00809 0.00230 -0.00574 2.12319 D14 -2.14125 0.00048 -0.00429 0.00900 0.00472 -2.13653 D15 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D16 -0.19294 0.00002 0.00034 -0.00652 -0.00617 -0.19912 D17 -2.27573 0.00018 0.00208 -0.00565 -0.00345 -2.27918 D18 1.89888 -0.00016 0.00193 -0.01014 -0.00818 1.89070 D19 -0.97625 -0.00008 0.00004 0.00052 0.00054 -0.97571 D20 1.05491 -0.00034 0.00208 -0.00372 -0.00165 1.05327 D21 -3.10679 -0.00023 0.00130 -0.00228 -0.00099 -3.10779 D22 1.18079 -0.00014 -0.00749 -0.00052 -0.00795 1.17284 D23 -3.07123 -0.00040 -0.00545 -0.00476 -0.01014 -3.08137 D24 -0.94975 -0.00029 -0.00622 -0.00332 -0.00949 -0.95924 D25 -3.02503 0.00057 -0.00195 0.00704 0.00508 -3.01996 D26 -0.99387 0.00032 0.00009 0.00279 0.00289 -0.99099 D27 1.12761 0.00043 -0.00069 0.00423 0.00354 1.13115 D28 0.19287 -0.00002 -0.00034 0.00655 0.00621 0.19907 D29 2.27566 -0.00018 -0.00207 0.00568 0.00349 2.27914 D30 -1.89895 0.00016 -0.00192 0.01016 0.00821 -1.89074 D31 0.97621 0.00008 -0.00004 -0.00050 -0.00052 0.97569 D32 -1.05495 0.00034 -0.00208 0.00374 0.00167 -1.05328 D33 3.10676 0.00023 -0.00130 0.00230 0.00102 3.10777 D34 -1.18084 0.00014 0.00749 0.00054 0.00798 -1.17286 D35 3.07118 0.00040 0.00545 0.00479 0.01017 3.08135 D36 0.94971 0.00029 0.00623 0.00335 0.00951 0.95922 D37 3.02499 -0.00057 0.00195 -0.00702 -0.00505 3.01993 D38 0.99383 -0.00032 -0.00009 -0.00277 -0.00286 0.99096 D39 -1.12765 -0.00043 0.00069 -0.00421 -0.00352 -1.13117 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.13053 -0.00015 0.00057 -0.00640 -0.00580 3.12473 D42 -3.13053 0.00015 -0.00057 0.00639 0.00580 -3.12473 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.02836 0.00004 -0.00030 0.00065 0.00039 1.02875 D45 -1.01189 0.00026 -0.00087 0.00425 0.00338 -1.00852 D46 3.13073 0.00010 -0.00135 0.00194 0.00061 3.13134 D47 -2.12384 -0.00012 0.00019 -0.00558 -0.00538 -2.12923 D48 2.11909 0.00010 -0.00039 -0.00198 -0.00240 2.11669 D49 -0.02147 -0.00006 -0.00087 -0.00429 -0.00517 -0.02664 D50 -1.02836 -0.00004 0.00030 -0.00065 -0.00039 -1.02875 D51 1.01189 -0.00026 0.00087 -0.00425 -0.00337 1.00851 D52 -3.13074 -0.00010 0.00135 -0.00194 -0.00060 -3.13134 D53 2.12385 0.00012 -0.00019 0.00558 0.00538 2.12923 D54 -2.11909 -0.00010 0.00039 0.00198 0.00239 -2.11669 D55 0.02147 0.00006 0.00087 0.00429 0.00517 0.02664 D56 1.05393 -0.00043 0.00163 -0.00342 -0.00181 1.05212 D57 -3.10813 -0.00051 0.00135 -0.00182 -0.00047 -3.10860 D58 -1.08359 -0.00012 0.00075 0.00468 0.00543 -1.07816 D59 -0.96070 0.00026 -0.00062 0.00462 0.00399 -0.95671 D60 1.16042 0.00019 -0.00089 0.00622 0.00533 1.16576 D61 -3.09821 0.00058 -0.00150 0.01273 0.01123 -3.08699 D62 -3.11798 -0.00014 -0.00003 -0.00046 -0.00050 -3.11848 D63 -0.99686 -0.00021 -0.00030 0.00114 0.00084 -0.99602 D64 1.02769 0.00018 -0.00091 0.00765 0.00673 1.03442 D65 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D66 2.09642 0.00033 -0.00180 0.00714 0.00534 2.10176 D67 -2.11206 0.00036 -0.00003 0.00765 0.00763 -2.10442 D68 -2.09641 -0.00033 0.00180 -0.00715 -0.00535 -2.10175 D69 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D70 2.07472 0.00003 0.00177 0.00051 0.00229 2.07700 D71 2.11207 -0.00036 0.00002 -0.00766 -0.00764 2.10443 D72 -2.07470 -0.00003 -0.00177 -0.00051 -0.00230 -2.07700 D73 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.05393 0.00043 -0.00163 0.00343 0.00181 -1.05212 D75 0.96069 -0.00026 0.00062 -0.00461 -0.00399 0.95670 D76 3.11797 0.00014 0.00003 0.00046 0.00051 3.11848 D77 3.10813 0.00051 -0.00135 0.00183 0.00047 3.10860 D78 -1.16044 -0.00019 0.00089 -0.00621 -0.00532 -1.16576 D79 0.99685 0.00021 0.00031 -0.00114 -0.00083 0.99602 D80 1.08359 0.00012 -0.00075 -0.00468 -0.00542 1.07816 D81 3.09821 -0.00058 0.00150 -0.01272 -0.01122 3.08699 D82 -1.02769 -0.00018 0.00091 -0.00765 -0.00673 -1.03442 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.058845 0.001800 NO RMS Displacement 0.008858 0.001200 NO Predicted change in Energy=-3.405555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263917 -0.000300 0.366242 2 6 0 -0.421076 -0.775951 -0.797032 3 6 0 -0.421249 0.776048 -0.796848 4 1 0 -2.124800 -0.000427 1.458438 5 1 0 -0.409636 -1.184057 -1.811177 6 1 0 -0.409921 1.184397 -1.810896 7 1 0 -3.334617 -0.000385 0.134304 8 8 0 -1.669708 1.146549 -0.206860 9 8 0 -1.669466 -1.146869 -0.207166 10 6 0 2.027007 -0.669140 -0.674615 11 6 0 2.026862 0.669738 -0.674464 12 6 0 0.813120 1.295082 -0.016659 13 6 0 0.735794 0.777323 1.446158 14 6 0 0.735960 -0.777484 1.445981 15 6 0 0.813400 -1.294895 -0.016952 16 1 0 2.826205 -1.278184 -1.090489 17 1 0 2.825928 1.279049 -1.090200 18 1 0 0.837982 2.387633 -0.041840 19 1 0 1.588013 1.169494 2.009226 20 1 0 1.588260 -1.169602 2.008965 21 1 0 0.838496 -2.387435 -0.042380 22 1 0 -0.167168 -1.177059 1.917033 23 1 0 -0.167419 1.176597 1.917302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313202 0.000000 3 C 2.313205 1.552000 0.000000 4 H 1.101021 2.931085 2.931094 0.000000 5 H 3.095285 1.093238 2.207037 3.877261 0.000000 6 H 3.095276 2.207036 1.093239 3.877262 2.368453 7 H 1.095534 3.155569 3.155567 1.793597 3.706952 8 O 1.413079 2.367148 1.429686 2.072651 3.097311 9 O 1.413078 1.429686 2.367146 2.072654 2.039953 10 C 4.465732 2.453468 2.845606 4.715357 2.737543 11 C 4.465736 2.845600 2.453473 4.715367 3.265760 12 C 3.360474 2.534048 1.549761 3.533501 3.295687 13 C 3.281644 2.963597 2.523851 2.964464 3.971051 14 C 3.281633 2.523855 2.963592 2.964443 3.476603 15 C 3.360460 1.549761 2.534049 3.533474 2.174246 16 H 5.446503 3.298968 3.853837 5.713330 3.316461 17 H 5.446510 3.853830 3.298973 5.713346 4.129838 18 H 3.935801 3.487665 2.180116 4.090445 4.176610 19 H 4.348009 3.961854 3.473613 3.931547 4.911749 20 H 4.347996 3.473617 3.961852 3.931522 4.311065 21 H 3.935779 2.180115 3.487665 4.090402 2.476811 22 H 2.861131 2.755269 3.353257 2.329612 3.736093 23 H 2.861150 3.353267 2.755264 2.329653 4.419605 6 7 8 9 10 6 H 0.000000 7 H 3.706934 0.000000 8 O 2.039957 2.050311 0.000000 9 O 3.097290 2.050306 2.293418 0.000000 10 C 3.265786 5.463387 4.145024 3.756415 0.000000 11 C 2.737565 5.463390 3.756411 4.145029 1.338878 12 C 2.174251 4.347959 2.494528 3.487500 2.400958 13 C 3.476604 4.346728 2.941978 3.495894 2.873528 14 C 3.971054 4.346721 3.495858 2.942009 2.485048 15 C 3.295700 4.347951 3.487483 2.494538 1.515564 16 H 4.129867 6.410041 5.183952 4.583510 1.087476 17 H 3.316486 6.410045 4.583512 5.183956 2.146259 18 H 2.476813 4.810846 2.802860 4.336743 3.340367 19 H 4.311068 5.395947 3.940090 4.570460 3.282726 20 H 4.911759 5.395938 4.570426 3.940118 2.764880 21 H 4.176623 4.810832 4.336725 2.802862 2.182846 22 H 4.419600 3.820395 3.488223 2.601929 3.433515 23 H 3.736085 3.820408 2.601892 3.488267 3.865266 11 12 13 14 15 11 C 0.000000 12 C 1.515563 0.000000 13 C 2.485048 1.553669 0.000000 14 C 2.873528 2.537873 1.554807 0.000000 15 C 2.400957 2.589978 2.537873 1.553668 0.000000 16 H 2.146259 3.439087 3.876790 3.324681 2.281260 17 H 1.087476 2.281259 3.324680 3.876791 3.439087 18 H 2.182845 1.093124 2.194921 3.498855 3.682695 19 H 2.764876 2.172658 1.094131 2.198628 3.283084 20 H 3.282733 3.283088 2.198629 1.094131 2.172659 21 H 3.340367 3.682695 3.498855 2.194920 1.093124 22 H 3.865266 3.288102 2.203787 1.094163 2.171566 23 H 3.433515 2.171566 1.094162 2.203786 3.288102 16 17 18 19 20 16 H 0.000000 17 H 2.557233 0.000000 18 H 4.300106 2.505983 0.000000 19 H 4.139140 3.339293 2.500657 0.000000 20 H 3.339299 4.139147 4.174044 2.339096 0.000000 21 H 2.505985 4.300107 4.775069 4.174040 2.500656 22 H 4.244491 4.902504 4.189814 2.931804 1.757850 23 H 4.902504 4.244489 2.513101 1.757852 2.931801 21 22 23 21 H 0.000000 22 H 2.513100 0.000000 23 H 4.189815 2.353656 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 2.286809 -0.000005 0.306233 2 6 0 0.425761 0.776012 -0.827436 3 6 0 0.425758 -0.775988 -0.827460 4 1 0 2.165107 -0.000009 1.400507 5 1 0 0.398215 1.184255 -1.841215 6 1 0 0.398232 -1.184198 -1.841254 7 1 0 3.353679 -0.000010 0.057269 8 8 0 1.683413 -1.146709 -0.257484 9 8 0 1.683432 1.146709 -0.257481 10 6 0 -2.020074 0.669462 -0.666052 11 6 0 -2.020080 -0.669416 -0.666082 12 6 0 -0.796086 -1.294987 -0.027777 13 6 0 -0.695410 -0.777434 1.433691 14 6 0 -0.695399 0.777374 1.433723 15 6 0 -0.796072 1.294991 -0.027721 16 1 0 -2.825724 1.278652 -1.069063 17 1 0 -2.825738 -1.278581 -1.069118 18 1 0 -0.821472 -2.387532 -0.052704 19 1 0 -1.538597 -1.169584 2.010211 20 1 0 -1.538577 1.169513 2.010264 21 1 0 -0.821444 2.387537 -0.052602 22 1 0 0.215165 1.176783 1.890383 23 1 0 0.215147 -1.176873 1.890335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115846 1.1829923 1.0837120 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 677.1184803028 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\Product_B3LYP6_31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000702 -0.000002 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584850699 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000246459 0.000000553 -0.000592296 2 6 -0.000800540 -0.001278901 0.000995557 3 6 -0.000800868 0.001278554 0.000996762 4 1 0.000046024 -0.000000251 0.000847710 5 1 -0.000140344 -0.000278562 -0.000613730 6 1 -0.000140202 0.000278865 -0.000613428 7 1 -0.000855621 0.000000102 0.000019654 8 8 0.000548952 -0.001236150 -0.000675371 9 8 0.000549528 0.001235716 -0.000674144 10 6 0.000026301 -0.001061389 0.000232749 11 6 0.000026122 0.001061335 0.000232819 12 6 0.001100775 -0.000592688 -0.000432588 13 6 0.000135543 -0.000257118 -0.000114677 14 6 0.000135178 0.000256981 -0.000114251 15 6 0.001100454 0.000592849 -0.000432573 16 1 -0.000182068 0.000434546 0.000045906 17 1 -0.000181946 -0.000434615 0.000045747 18 1 -0.000146594 0.000595976 0.000173987 19 1 0.000314250 -0.000006610 0.000051977 20 1 0.000314344 0.000006789 0.000051840 21 1 -0.000146376 -0.000596042 0.000173793 22 1 -0.000328185 -0.000112080 0.000197216 23 1 -0.000328269 0.000112140 0.000197340 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278901 RMS 0.000561566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845667 RMS 0.000280349 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.49D-04 DEPred=-3.41D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5460D-01 Trust test= 1.03D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01275 0.01609 Eigenvalues --- 0.01831 0.01969 0.02798 0.03131 0.03616 Eigenvalues --- 0.04182 0.04407 0.04464 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05544 0.06555 0.06884 Eigenvalues --- 0.07451 0.07644 0.07760 0.07799 0.08198 Eigenvalues --- 0.08452 0.08766 0.08869 0.10193 0.10268 Eigenvalues --- 0.11828 0.12032 0.12236 0.14975 0.15985 Eigenvalues --- 0.16309 0.19024 0.20753 0.23679 0.24185 Eigenvalues --- 0.25475 0.25786 0.27272 0.27766 0.27804 Eigenvalues --- 0.30067 0.32582 0.32905 0.32936 0.32939 Eigenvalues --- 0.33106 0.33159 0.33251 0.33287 0.33671 Eigenvalues --- 0.34268 0.35728 0.36089 0.36216 0.36760 Eigenvalues --- 0.38158 0.39300 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.61230739D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03235 -0.03235 Iteration 1 RMS(Cart)= 0.00477246 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08063 0.00085 0.00023 0.00285 0.00308 2.08371 R2 2.07026 0.00083 0.00014 0.00261 0.00275 2.07301 R3 2.67033 -0.00014 -0.00049 -0.00131 -0.00180 2.66853 R4 2.67033 -0.00014 -0.00049 -0.00131 -0.00180 2.66853 R5 2.93285 0.00083 0.00016 0.00308 0.00324 2.93609 R6 2.06592 0.00067 -0.00002 0.00185 0.00183 2.06776 R7 2.70171 -0.00043 -0.00048 -0.00190 -0.00238 2.69933 R8 2.92862 0.00081 -0.00002 0.00291 0.00289 2.93151 R9 2.06592 0.00067 -0.00002 0.00185 0.00183 2.06776 R10 2.70172 -0.00043 -0.00048 -0.00190 -0.00238 2.69933 R11 2.92862 0.00081 -0.00002 0.00291 0.00289 2.93151 R12 2.53011 0.00052 0.00014 0.00124 0.00138 2.53150 R13 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R14 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R15 2.86400 -0.00029 -0.00020 -0.00107 -0.00127 2.86273 R16 2.05503 -0.00039 0.00004 -0.00092 -0.00088 2.05415 R17 2.93601 0.00016 0.00014 0.00070 0.00084 2.93685 R18 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 R19 2.93816 -0.00004 0.00009 -0.00017 -0.00008 2.93808 R20 2.06761 0.00027 -0.00005 0.00062 0.00058 2.06818 R21 2.06767 0.00040 -0.00007 0.00097 0.00090 2.06857 R22 2.93601 0.00016 0.00014 0.00070 0.00085 2.93685 R23 2.06761 0.00027 -0.00005 0.00062 0.00058 2.06818 R24 2.06767 0.00040 -0.00007 0.00097 0.00090 2.06857 R25 2.06571 0.00059 -0.00003 0.00157 0.00154 2.06725 A1 1.91081 -0.00014 -0.00098 -0.00276 -0.00374 1.90708 A2 1.92760 0.00015 0.00020 0.00037 0.00057 1.92817 A3 1.92761 0.00015 0.00020 0.00037 0.00056 1.92817 A4 1.90199 0.00033 0.00023 0.00254 0.00276 1.90475 A5 1.90199 0.00033 0.00023 0.00254 0.00276 1.90475 A6 1.89342 -0.00080 0.00016 -0.00298 -0.00282 1.89060 A7 1.95348 0.00016 -0.00021 -0.00115 -0.00137 1.95211 A8 1.83309 -0.00040 -0.00009 -0.00170 -0.00179 1.83130 A9 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A10 1.87028 -0.00019 0.00042 -0.00149 -0.00108 1.86920 A11 1.91092 -0.00011 -0.00006 -0.00092 -0.00098 1.90994 A12 1.98340 0.00070 -0.00010 0.00577 0.00567 1.98907 A13 1.95348 0.00016 -0.00021 -0.00115 -0.00137 1.95211 A14 1.83309 -0.00040 -0.00009 -0.00170 -0.00179 1.83130 A15 1.91228 -0.00015 0.00004 -0.00050 -0.00046 1.91182 A16 1.87028 -0.00019 0.00042 -0.00149 -0.00108 1.86920 A17 1.91093 -0.00011 -0.00006 -0.00092 -0.00098 1.90994 A18 1.98339 0.00070 -0.00010 0.00578 0.00567 1.98906 A19 1.90101 0.00083 -0.00006 0.00361 0.00355 1.90456 A20 1.90101 0.00083 -0.00006 0.00361 0.00355 1.90456 A21 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A22 2.16539 -0.00029 -0.00035 -0.00257 -0.00292 2.16247 A23 2.12140 0.00024 0.00027 0.00222 0.00250 2.12390 A24 1.99627 0.00005 0.00008 0.00036 0.00044 1.99671 A25 2.16539 -0.00029 -0.00035 -0.00257 -0.00292 2.16247 A26 2.12140 0.00024 0.00027 0.00223 0.00250 2.12390 A27 1.85582 0.00006 -0.00016 0.00015 -0.00001 1.85580 A28 1.89942 0.00021 -0.00002 0.00134 0.00132 1.90074 A29 1.91905 -0.00010 0.00004 -0.00033 -0.00028 1.91876 A30 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A31 1.96512 0.00014 0.00010 0.00198 0.00209 1.96721 A32 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 A33 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A34 1.90321 -0.00006 0.00015 -0.00101 -0.00086 1.90234 A35 1.90170 0.00003 -0.00015 0.00083 0.00068 1.90238 A36 1.93736 -0.00005 -0.00006 -0.00150 -0.00155 1.93580 A37 1.94448 -0.00007 -0.00013 0.00033 0.00019 1.94468 A38 1.86563 0.00006 0.00016 0.00101 0.00117 1.86680 A39 1.91043 0.00009 0.00003 0.00035 0.00039 1.91081 A40 1.93736 -0.00005 -0.00006 -0.00150 -0.00156 1.93580 A41 1.94448 -0.00007 -0.00013 0.00032 0.00019 1.94468 A42 1.90321 -0.00006 0.00015 -0.00101 -0.00086 1.90235 A43 1.90170 0.00003 -0.00015 0.00083 0.00068 1.90238 A44 1.86562 0.00006 0.00016 0.00102 0.00117 1.86680 A45 1.85581 0.00006 -0.00016 0.00015 -0.00001 1.85580 A46 1.89942 0.00021 -0.00002 0.00134 0.00132 1.90074 A47 1.91905 -0.00010 0.00004 -0.00033 -0.00028 1.91876 A48 1.88705 -0.00025 0.00002 -0.00164 -0.00162 1.88543 A49 1.96512 0.00014 0.00010 0.00198 0.00208 1.96721 A50 1.93467 -0.00004 0.00001 -0.00144 -0.00144 1.93323 D1 1.78191 -0.00009 0.00007 0.00108 0.00115 1.78306 D2 -2.40162 0.00004 -0.00087 -0.00049 -0.00136 -2.40298 D3 -0.33300 0.00015 -0.00039 0.00229 0.00190 -0.33109 D4 -1.78189 0.00009 -0.00007 -0.00109 -0.00116 -1.78305 D5 2.40164 -0.00004 0.00087 0.00047 0.00135 2.40299 D6 0.33301 -0.00015 0.00039 -0.00230 -0.00191 0.33110 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 2.02348 -0.00038 0.00034 -0.00334 -0.00300 2.02049 D9 -2.12316 0.00013 0.00018 0.00227 0.00246 -2.12070 D10 -2.02344 0.00038 -0.00034 0.00331 0.00297 -2.02047 D11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.13657 0.00051 -0.00015 0.00559 0.00544 2.14201 D13 2.12319 -0.00013 -0.00019 -0.00229 -0.00248 2.12072 D14 -2.13653 -0.00051 0.00015 -0.00562 -0.00546 -2.14199 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -0.19912 0.00000 -0.00020 0.00103 0.00083 -0.19829 D17 -2.27918 0.00010 -0.00011 0.00393 0.00382 -2.27537 D18 1.89070 -0.00006 -0.00026 0.00252 0.00225 1.89295 D19 -0.97571 0.00001 0.00002 0.00024 0.00026 -0.97545 D20 1.05327 -0.00015 -0.00005 -0.00093 -0.00099 1.05228 D21 -3.10779 -0.00013 -0.00003 -0.00206 -0.00209 -3.10988 D22 1.17284 0.00005 -0.00026 -0.00213 -0.00239 1.17046 D23 -3.08137 -0.00011 -0.00033 -0.00330 -0.00363 -3.08500 D24 -0.95924 -0.00010 -0.00031 -0.00443 -0.00474 -0.96398 D25 -3.01996 0.00018 0.00016 -0.00088 -0.00072 -3.02068 D26 -0.99099 0.00002 0.00009 -0.00206 -0.00196 -0.99295 D27 1.13115 0.00004 0.00011 -0.00319 -0.00307 1.12807 D28 0.19907 0.00000 0.00020 -0.00100 -0.00081 0.19827 D29 2.27914 -0.00010 0.00011 -0.00390 -0.00379 2.27535 D30 -1.89074 0.00006 0.00027 -0.00250 -0.00223 -1.89297 D31 0.97569 -0.00001 -0.00002 -0.00023 -0.00025 0.97544 D32 -1.05328 0.00015 0.00005 0.00094 0.00100 -1.05228 D33 3.10777 0.00013 0.00003 0.00207 0.00210 3.10988 D34 -1.17286 -0.00005 0.00026 0.00214 0.00240 -1.17046 D35 3.08135 0.00011 0.00033 0.00332 0.00364 3.08499 D36 0.95922 0.00010 0.00031 0.00444 0.00475 0.96397 D37 3.01993 -0.00018 -0.00016 0.00090 0.00074 3.02067 D38 0.99096 -0.00002 -0.00009 0.00207 0.00198 0.99294 D39 -1.13117 -0.00004 -0.00011 0.00320 0.00309 -1.12808 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.12473 -0.00002 -0.00019 0.00128 0.00109 3.12583 D42 -3.12473 0.00002 0.00019 -0.00128 -0.00109 -3.12583 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.02875 0.00011 0.00001 0.00031 0.00032 1.02907 D45 -1.00852 -0.00003 0.00011 -0.00052 -0.00041 -1.00893 D46 3.13134 0.00010 0.00002 0.00116 0.00118 3.13252 D47 -2.12923 0.00008 -0.00017 0.00150 0.00133 -2.12790 D48 2.11669 -0.00006 -0.00008 0.00067 0.00060 2.11729 D49 -0.02664 0.00007 -0.00017 0.00236 0.00219 -0.02445 D50 -1.02875 -0.00011 -0.00001 -0.00031 -0.00032 -1.02907 D51 1.00851 0.00003 -0.00011 0.00052 0.00041 1.00893 D52 -3.13134 -0.00010 -0.00002 -0.00116 -0.00118 -3.13253 D53 2.12923 -0.00008 0.00017 -0.00150 -0.00133 2.12790 D54 -2.11669 0.00006 0.00008 -0.00068 -0.00060 -2.11729 D55 0.02664 -0.00007 0.00017 -0.00236 -0.00219 0.02445 D56 1.05212 0.00000 -0.00006 -0.00040 -0.00046 1.05166 D57 -3.10860 -0.00005 -0.00002 -0.00266 -0.00267 -3.11128 D58 -1.07816 0.00001 0.00018 -0.00155 -0.00137 -1.07953 D59 -0.95671 -0.00004 0.00013 -0.00041 -0.00028 -0.95698 D60 1.16576 -0.00009 0.00017 -0.00266 -0.00249 1.16327 D61 -3.08699 -0.00003 0.00036 -0.00155 -0.00119 -3.08818 D62 -3.11848 -0.00002 -0.00002 -0.00084 -0.00086 -3.11934 D63 -0.99602 -0.00006 0.00003 -0.00309 -0.00307 -0.99909 D64 1.03442 -0.00001 0.00022 -0.00198 -0.00177 1.03265 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10176 -0.00005 0.00017 -0.00198 -0.00181 2.09995 D67 -2.10442 -0.00005 0.00025 -0.00148 -0.00123 -2.10566 D68 -2.10175 0.00005 -0.00017 0.00198 0.00180 -2.09995 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.07700 0.00000 0.00007 0.00050 0.00057 2.07758 D71 2.10443 0.00005 -0.00025 0.00148 0.00123 2.10566 D72 -2.07700 0.00000 -0.00007 -0.00051 -0.00058 -2.07758 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.05212 0.00000 0.00006 0.00041 0.00046 -1.05166 D75 0.95670 0.00004 -0.00013 0.00041 0.00028 0.95698 D76 3.11848 0.00002 0.00002 0.00084 0.00086 3.11934 D77 3.10860 0.00005 0.00002 0.00266 0.00268 3.11128 D78 -1.16576 0.00009 -0.00017 0.00267 0.00249 -1.16327 D79 0.99602 0.00006 -0.00003 0.00310 0.00307 0.99909 D80 1.07816 -0.00001 -0.00018 0.00155 0.00137 1.07954 D81 3.08699 0.00003 -0.00036 0.00155 0.00119 3.08818 D82 -1.03442 0.00001 -0.00022 0.00199 0.00177 -1.03265 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.027480 0.001800 NO RMS Displacement 0.004769 0.001200 NO Predicted change in Energy=-3.087869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271798 -0.000294 0.359886 2 6 0 -0.422474 -0.776811 -0.794735 3 6 0 -0.422646 0.776904 -0.794554 4 1 0 -2.139342 -0.000412 1.454553 5 1 0 -0.409820 -1.183892 -1.810323 6 1 0 -0.410091 1.184224 -1.810047 7 1 0 -3.343327 -0.000383 0.124920 8 8 0 -1.673051 1.144613 -0.210020 9 8 0 -1.672804 -1.144931 -0.210302 10 6 0 2.026370 -0.669505 -0.674207 11 6 0 2.026223 0.670106 -0.674054 12 6 0 0.814141 1.295775 -0.015049 13 6 0 0.740975 0.777299 1.448203 14 6 0 0.741145 -0.777466 1.448025 15 6 0 0.814424 -1.295590 -0.015345 16 1 0 2.825785 -1.275652 -1.092668 17 1 0 2.825506 1.276524 -1.092375 18 1 0 0.837982 2.389207 -0.038364 19 1 0 1.596552 1.167993 2.007787 20 1 0 1.596807 -1.168101 2.007521 21 1 0 0.838505 -2.389012 -0.038912 22 1 0 -0.160377 -1.177415 1.922931 23 1 0 -0.160635 1.176942 1.923200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314330 0.000000 3 C 2.314331 1.553714 0.000000 4 H 1.102652 2.934234 2.934237 0.000000 5 H 3.094781 1.094209 2.208319 3.879599 0.000000 6 H 3.094777 2.208318 1.094210 3.879599 2.368116 7 H 1.096988 3.159111 3.159111 1.793741 3.708277 8 O 1.412127 2.365946 1.428426 2.073479 3.094940 9 O 1.412126 1.428426 2.365945 2.073481 2.038802 10 C 4.471179 2.454156 2.846798 4.725723 2.736855 11 C 4.471180 2.846797 2.454157 4.725727 3.265382 12 C 3.367995 2.536284 1.551289 3.544416 3.296944 13 C 3.296344 2.966419 2.526652 2.983471 3.973486 14 C 3.296341 2.526654 2.966417 2.983464 3.479473 15 C 3.367990 1.551289 2.536284 3.544407 2.175591 16 H 5.451771 3.299818 3.854110 5.724252 3.315507 17 H 5.451773 3.854108 3.299820 5.724258 4.127521 18 H 3.941961 3.490633 2.181864 4.099213 4.178982 19 H 4.364012 3.963945 3.476093 3.953244 4.912724 20 H 4.364009 3.476095 3.963944 3.953236 4.313088 21 H 3.941953 2.181863 3.490633 4.099197 2.479622 22 H 2.878684 2.759509 3.357509 2.349684 3.741584 23 H 2.878688 3.357511 2.759505 2.349696 4.424344 6 7 8 9 10 6 H 0.000000 7 H 3.708269 0.000000 8 O 2.038804 2.052564 0.000000 9 O 3.094930 2.052562 2.289543 0.000000 10 C 3.265392 5.469915 4.146349 3.758341 0.000000 11 C 2.736864 5.469916 3.758339 4.146351 1.339610 12 C 2.175594 4.357080 2.499397 3.489995 2.401315 13 C 3.479473 4.363185 2.951634 3.503132 2.872300 14 C 3.973488 4.363184 3.503119 2.951648 2.483411 15 C 3.296949 4.357078 3.489988 2.499402 1.514891 16 H 4.127532 6.416134 5.184233 4.586171 1.087009 17 H 3.315518 6.416136 4.586171 5.184235 2.144880 18 H 2.479624 4.818729 2.807805 4.338634 3.342496 19 H 4.313089 5.414120 3.950889 4.578015 3.279365 20 H 4.912728 5.414118 4.578002 3.950902 2.761302 21 H 4.178986 4.818724 4.338628 2.807808 2.184337 22 H 4.424344 3.840497 3.497067 2.615182 3.432923 23 H 3.741580 3.840499 2.615163 3.497082 3.865085 11 12 13 14 15 11 C 0.000000 12 C 1.514891 0.000000 13 C 2.483411 1.554116 0.000000 14 C 2.872300 2.538551 1.554765 0.000000 15 C 2.401315 2.591365 2.538550 1.554115 0.000000 16 H 2.144880 3.438054 3.875186 3.324009 2.281797 17 H 1.087009 2.281796 3.324009 3.875186 3.438054 18 H 2.184337 1.093941 2.194890 3.499507 3.684944 19 H 2.761301 2.172639 1.094435 2.197695 3.282381 20 H 3.279366 3.282383 2.197696 1.094435 2.172639 21 H 3.342496 3.684945 3.499507 2.194890 1.093941 22 H 3.865085 3.289699 2.204248 1.094640 2.172813 23 H 3.432923 2.172813 1.094640 2.204247 3.289697 16 17 18 19 20 16 H 0.000000 17 H 2.552176 0.000000 18 H 4.300478 2.509831 0.000000 19 H 4.134639 3.336632 2.500706 0.000000 20 H 3.336633 4.134640 4.173236 2.336094 0.000000 21 H 2.509832 4.300478 4.778219 4.173236 2.500706 22 H 4.245074 4.901978 4.190966 2.931712 1.759243 23 H 4.901977 4.245074 2.512879 1.759244 2.931712 21 22 23 21 H 0.000000 22 H 2.512879 0.000000 23 H 4.190965 2.354356 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 2.293032 -0.000002 0.307576 2 6 0 0.429409 0.776863 -0.823581 3 6 0 0.429408 -0.776852 -0.823591 4 1 0 2.174365 -0.000004 1.403824 5 1 0 0.404019 1.184071 -1.838879 6 1 0 0.404026 -1.184045 -1.838896 7 1 0 3.361519 -0.000004 0.059141 8 8 0 1.687030 -1.144772 -0.254888 9 8 0 1.687038 1.144772 -0.254887 10 6 0 -2.017736 0.669814 -0.672252 11 6 0 -2.017738 -0.669796 -0.672264 12 6 0 -0.797527 -1.295682 -0.028644 13 6 0 -0.705891 -0.777395 1.433634 14 6 0 -0.705888 0.777370 1.433648 15 6 0 -0.797522 1.295683 -0.028620 16 1 0 -2.822287 1.276102 -1.080543 17 1 0 -2.822291 -1.276074 -1.080566 18 1 0 -0.821784 -2.389109 -0.051791 19 1 0 -1.554400 -1.168062 2.003896 20 1 0 -1.554395 1.168031 2.003917 21 1 0 -0.821774 2.389111 -0.051749 22 1 0 0.201585 1.177160 1.897218 23 1 0 0.201581 -1.177196 1.897196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116346 1.1797025 1.0812137 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 676.7336586055 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\Product_B3LYP6_31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000005 0.001496 -0.000001 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584876176 A.U. after 9 cycles NFock= 9 Conv=0.40D-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 -0.000041818 0.000000192 0.000591882 2 6 -0.000172213 -0.000355292 0.000058918 3 6 -0.000172308 0.000355396 0.000059330 4 1 0.000147035 -0.000000148 0.000008494 5 1 -0.000001525 -0.000107987 -0.000044393 6 1 -0.000001454 0.000108174 -0.000044254 7 1 0.000111283 0.000000140 -0.000264561 8 8 0.000257453 0.000255287 -0.000152660 9 8 0.000257804 -0.000255660 -0.000152131 10 6 -0.000081089 0.000003699 0.000007718 11 6 -0.000081078 -0.000003741 0.000007638 12 6 0.000160648 -0.000128544 -0.000057221 13 6 -0.000080527 -0.000173662 -0.000138006 14 6 -0.000080739 0.000173617 -0.000137713 15 6 0.000160479 0.000128462 -0.000057349 16 1 -0.000059819 0.000053662 0.000022818 17 1 -0.000059813 -0.000053693 0.000022779 18 1 -0.000026740 0.000068848 0.000038471 19 1 0.000027950 0.000071067 0.000016284 20 1 0.000028016 -0.000071016 0.000016171 21 1 -0.000026677 -0.000068854 0.000038493 22 1 -0.000132431 -0.000008867 0.000079602 23 1 -0.000132436 0.000008922 0.000079690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591882 RMS 0.000143241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327446 RMS 0.000089161 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= -2.55D-05 DEPred=-3.09D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6097D-02 Trust test= 8.25D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01123 0.01278 0.01610 Eigenvalues --- 0.01828 0.01998 0.02940 0.03131 0.03611 Eigenvalues --- 0.04185 0.04415 0.04521 0.04927 0.04931 Eigenvalues --- 0.05187 0.05198 0.05725 0.06549 0.06888 Eigenvalues --- 0.07448 0.07644 0.07762 0.07814 0.08119 Eigenvalues --- 0.08173 0.08872 0.09505 0.10262 0.10295 Eigenvalues --- 0.11817 0.11997 0.12222 0.14571 0.15987 Eigenvalues --- 0.16330 0.19028 0.21025 0.23979 0.24198 Eigenvalues --- 0.25493 0.25788 0.27743 0.27807 0.28314 Eigenvalues --- 0.30263 0.32510 0.32905 0.32939 0.32941 Eigenvalues --- 0.33055 0.33144 0.33159 0.33287 0.33463 Eigenvalues --- 0.33825 0.35224 0.36080 0.36216 0.36236 Eigenvalues --- 0.38255 0.39303 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.81726969D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84456 0.16921 -0.01377 Iteration 1 RMS(Cart)= 0.00207199 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08371 0.00003 -0.00038 0.00056 0.00018 2.08389 R2 2.07301 -0.00005 -0.00037 0.00036 0.00000 2.07300 R3 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R4 2.66853 0.00023 0.00007 0.00036 0.00043 2.66896 R5 2.93609 0.00033 -0.00044 0.00217 0.00173 2.93783 R6 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R7 2.69933 -0.00031 0.00017 -0.00079 -0.00062 2.69871 R8 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R9 2.06776 0.00008 -0.00029 0.00059 0.00030 2.06806 R10 2.69933 -0.00031 0.00017 -0.00079 -0.00062 2.69871 R11 2.93151 -0.00021 -0.00046 0.00019 -0.00026 2.93125 R12 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R13 2.86273 -0.00009 0.00011 -0.00053 -0.00042 2.86231 R14 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R15 2.86273 -0.00009 0.00011 -0.00053 -0.00042 2.86231 R16 2.05415 -0.00008 0.00015 -0.00039 -0.00024 2.05391 R17 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93676 R18 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R19 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R20 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R21 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R22 2.93685 -0.00003 -0.00007 -0.00003 -0.00010 2.93675 R23 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R24 2.06857 0.00015 -0.00017 0.00060 0.00043 2.06900 R25 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 A1 1.90708 0.00021 0.00016 0.00148 0.00164 1.90872 A2 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A3 1.92817 -0.00003 0.00000 0.00036 0.00035 1.92852 A4 1.90475 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A5 1.90475 -0.00016 -0.00033 -0.00084 -0.00118 1.90358 A6 1.89060 0.00017 0.00051 -0.00056 -0.00006 1.89054 A7 1.95211 0.00000 0.00012 0.00083 0.00095 1.95307 A8 1.83130 0.00009 0.00024 -0.00039 -0.00015 1.83114 A9 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91155 A10 1.86920 0.00004 0.00034 -0.00003 0.00032 1.86952 A11 1.90994 0.00006 0.00013 0.00026 0.00039 1.91033 A12 1.98907 -0.00018 -0.00093 -0.00030 -0.00123 1.98784 A13 1.95211 0.00000 0.00012 0.00083 0.00095 1.95307 A14 1.83130 0.00009 0.00024 -0.00040 -0.00016 1.83114 A15 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A16 1.86920 0.00004 0.00035 -0.00003 0.00032 1.86952 A17 1.90994 0.00006 0.00013 0.00026 0.00038 1.91033 A18 1.98906 -0.00018 -0.00093 -0.00030 -0.00122 1.98784 A19 1.90456 -0.00019 -0.00058 0.00032 -0.00026 1.90430 A20 1.90456 -0.00019 -0.00058 0.00032 -0.00026 1.90430 A21 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A22 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16223 A23 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A24 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A25 2.16247 -0.00002 0.00030 -0.00055 -0.00025 2.16223 A26 2.12390 0.00000 -0.00027 0.00040 0.00013 2.12403 A27 1.85580 0.00003 -0.00007 0.00048 0.00042 1.85622 A28 1.90074 -0.00011 -0.00021 -0.00088 -0.00109 1.89965 A29 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A30 1.88543 0.00005 0.00026 0.00041 0.00067 1.88609 A31 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A32 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A33 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A34 1.90234 -0.00004 0.00020 -0.00050 -0.00031 1.90204 A35 1.90238 0.00002 -0.00017 0.00037 0.00020 1.90258 A36 1.93580 -0.00001 0.00022 0.00017 0.00039 1.93619 A37 1.94468 -0.00001 -0.00009 -0.00025 -0.00034 1.94434 A38 1.86680 0.00000 -0.00012 0.00008 -0.00003 1.86676 A39 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A40 1.93580 -0.00001 0.00022 0.00017 0.00038 1.93619 A41 1.94468 -0.00001 -0.00009 -0.00025 -0.00034 1.94434 A42 1.90235 -0.00004 0.00020 -0.00051 -0.00031 1.90204 A43 1.90238 0.00002 -0.00017 0.00037 0.00020 1.90258 A44 1.86680 0.00000 -0.00012 0.00008 -0.00003 1.86676 A45 1.85580 0.00003 -0.00007 0.00048 0.00042 1.85622 A46 1.90074 -0.00011 -0.00021 -0.00088 -0.00109 1.89965 A47 1.91876 0.00000 0.00006 -0.00016 -0.00010 1.91867 A48 1.88543 0.00005 0.00026 0.00041 0.00067 1.88609 A49 1.96721 0.00003 -0.00028 0.00075 0.00047 1.96768 A50 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 D1 1.78306 -0.00003 -0.00015 -0.00158 -0.00173 1.78133 D2 -2.40298 0.00011 -0.00016 -0.00007 -0.00023 -2.40321 D3 -0.33109 -0.00008 -0.00046 -0.00188 -0.00234 -0.33343 D4 -1.78305 0.00003 0.00015 0.00158 0.00173 -1.78132 D5 2.40299 -0.00011 0.00016 0.00007 0.00023 2.40322 D6 0.33110 0.00008 0.00046 0.00188 0.00234 0.33344 D7 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D8 2.02049 0.00011 0.00061 0.00014 0.00075 2.02124 D9 -2.12070 -0.00007 -0.00030 -0.00064 -0.00094 -2.12164 D10 -2.02047 -0.00011 -0.00061 -0.00015 -0.00076 -2.02123 D11 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D12 2.14201 -0.00017 -0.00091 -0.00079 -0.00170 2.14031 D13 2.12072 0.00007 0.00031 0.00063 0.00094 2.12165 D14 -2.14199 0.00017 0.00091 0.00078 0.00169 -2.14030 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19829 -0.00003 -0.00021 -0.00115 -0.00136 -0.19965 D17 -2.27537 -0.00010 -0.00064 -0.00189 -0.00253 -2.27790 D18 1.89295 -0.00010 -0.00046 -0.00201 -0.00248 1.89048 D19 -0.97545 0.00003 -0.00003 0.00029 0.00025 -0.97520 D20 1.05228 0.00005 0.00013 0.00058 0.00071 1.05299 D21 -3.10988 -0.00003 0.00031 -0.00082 -0.00051 -3.11039 D22 1.17046 0.00006 0.00026 0.00126 0.00152 1.17198 D23 -3.08500 0.00008 0.00042 0.00155 0.00198 -3.08302 D24 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D25 -3.02068 0.00005 0.00018 0.00121 0.00139 -3.01928 D26 -0.99295 0.00006 0.00035 0.00151 0.00185 -0.99110 D27 1.12807 -0.00001 0.00053 0.00010 0.00063 1.12870 D28 0.19827 0.00003 0.00021 0.00116 0.00137 0.19964 D29 2.27535 0.00010 0.00064 0.00191 0.00254 2.27789 D30 -1.89297 0.00010 0.00046 0.00202 0.00248 -1.89049 D31 0.97544 -0.00003 0.00003 -0.00028 -0.00025 0.97519 D32 -1.05228 -0.00005 -0.00013 -0.00058 -0.00071 -1.05299 D33 3.10988 0.00003 -0.00031 0.00083 0.00051 3.11039 D34 -1.17046 -0.00006 -0.00026 -0.00126 -0.00152 -1.17198 D35 3.08499 -0.00008 -0.00043 -0.00155 -0.00198 3.08302 D36 0.96397 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D37 3.02067 -0.00005 -0.00018 -0.00121 -0.00139 3.01928 D38 0.99294 -0.00006 -0.00035 -0.00150 -0.00185 0.99109 D39 -1.12808 0.00001 -0.00053 -0.00010 -0.00063 -1.12871 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.12583 -0.00003 -0.00025 0.00053 0.00028 3.12611 D42 -3.12583 0.00003 0.00025 -0.00053 -0.00028 -3.12611 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.02907 0.00000 -0.00004 0.00000 -0.00004 1.02903 D45 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D46 3.13252 0.00003 -0.00018 0.00057 0.00039 3.13291 D47 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12767 D48 2.11729 0.00006 -0.00013 0.00108 0.00096 2.11825 D49 -0.02445 0.00001 -0.00041 0.00107 0.00066 -0.02379 D50 -1.02907 0.00000 0.00004 0.00000 0.00004 -1.02903 D51 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D52 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D53 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12767 D54 -2.11729 -0.00006 0.00013 -0.00108 -0.00096 -2.11825 D55 0.02445 -0.00001 0.00041 -0.00107 -0.00066 0.02378 D56 1.05166 0.00008 0.00005 0.00088 0.00092 1.05258 D57 -3.11128 0.00006 0.00041 0.00085 0.00126 -3.11002 D58 -1.07953 0.00006 0.00029 0.00087 0.00116 -1.07837 D59 -0.95698 0.00008 0.00010 0.00055 0.00065 -0.95634 D60 1.16327 0.00006 0.00046 0.00052 0.00098 1.16425 D61 -3.08818 0.00005 0.00034 0.00054 0.00088 -3.08729 D62 -3.11934 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D63 -0.99909 -0.00001 0.00049 -0.00030 0.00019 -0.99890 D64 1.03265 -0.00002 0.00037 -0.00027 0.00010 1.03275 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.09995 -0.00003 0.00035 -0.00044 -0.00008 2.09987 D67 -2.10566 -0.00004 0.00030 -0.00039 -0.00009 -2.10575 D68 -2.09995 0.00003 -0.00035 0.00044 0.00008 -2.09987 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.07758 -0.00001 -0.00006 0.00005 -0.00001 2.07757 D71 2.10566 0.00004 -0.00030 0.00039 0.00009 2.10575 D72 -2.07758 0.00001 0.00006 -0.00005 0.00001 -2.07757 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.05166 -0.00008 -0.00005 -0.00088 -0.00092 -1.05258 D75 0.95698 -0.00008 -0.00010 -0.00055 -0.00065 0.95633 D76 3.11934 0.00000 -0.00013 0.00027 0.00014 3.11948 D77 3.11128 -0.00006 -0.00041 -0.00085 -0.00126 3.11002 D78 -1.16327 -0.00006 -0.00046 -0.00052 -0.00098 -1.16425 D79 0.99909 0.00001 -0.00049 0.00030 -0.00019 0.99890 D80 1.07954 -0.00006 -0.00029 -0.00087 -0.00116 1.07838 D81 3.08818 -0.00005 -0.00034 -0.00055 -0.00088 3.08729 D82 -1.03265 0.00002 -0.00037 0.00027 -0.00010 -1.03275 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012767 0.001800 NO RMS Displacement 0.002073 0.001200 NO Predicted change in Energy=-3.867710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268380 -0.000293 0.362728 2 6 0 -0.422118 -0.777270 -0.795879 3 6 0 -0.422290 0.777362 -0.795698 4 1 0 -2.132586 -0.000409 1.457085 5 1 0 -0.410135 -1.185379 -1.811234 6 1 0 -0.410402 1.185710 -1.810958 7 1 0 -3.340233 -0.000383 0.129258 8 8 0 -1.671635 1.144773 -0.209515 9 8 0 -1.671386 -1.145092 -0.209789 10 6 0 2.026731 -0.669460 -0.674009 11 6 0 2.026584 0.670062 -0.673856 12 6 0 0.814278 1.295806 -0.015841 13 6 0 0.738598 0.777221 1.447190 14 6 0 0.738768 -0.777389 1.447011 15 6 0 0.814562 -1.295621 -0.016138 16 1 0 2.826364 -1.275313 -1.092149 17 1 0 2.826084 1.276186 -1.091856 18 1 0 0.837996 2.389383 -0.038615 19 1 0 1.593200 1.168340 2.008139 20 1 0 1.593455 -1.168450 2.007871 21 1 0 0.838520 -2.389188 -0.039164 22 1 0 -0.163835 -1.177075 1.920609 23 1 0 -0.164093 1.176601 1.920880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314032 0.000000 3 C 2.314033 1.554632 0.000000 4 H 1.102749 2.933438 2.933440 0.000000 5 H 3.095741 1.094369 2.209935 3.879806 0.000000 6 H 3.095739 2.209935 1.094369 3.879806 2.371089 7 H 1.096986 3.158295 3.158295 1.794864 3.708801 8 O 1.412354 2.366297 1.428098 2.073998 3.096206 9 O 1.412353 1.428098 2.366296 2.073999 2.038872 10 C 4.468846 2.454249 2.847070 4.721134 2.738205 11 C 4.468848 2.847069 2.454250 4.721137 3.267092 12 C 3.365408 2.536686 1.551149 3.540295 3.298318 13 C 3.289757 2.965647 2.525511 2.974643 3.973501 14 C 3.289755 2.525512 2.965645 2.974638 3.478878 15 C 3.365404 1.551149 2.536686 3.540288 2.175869 16 H 5.449657 3.299766 3.854233 5.719716 3.316639 17 H 5.449659 3.854231 3.299768 5.719720 4.129155 18 H 3.939696 3.491279 2.181767 4.095434 4.180782 19 H 4.357164 3.963511 3.475135 3.943490 4.913344 20 H 4.357162 3.475136 3.963510 3.943484 4.312798 21 H 3.939690 2.181767 3.491279 4.095423 2.479622 22 H 2.870700 2.757873 3.356330 2.339952 3.739971 23 H 2.870704 3.356332 2.757871 2.339962 4.423591 6 7 8 9 10 6 H 0.000000 7 H 3.708796 0.000000 8 O 2.038874 2.051919 0.000000 9 O 3.096200 2.051917 2.289864 0.000000 10 C 3.267098 5.467834 4.145492 3.757365 0.000000 11 C 2.738211 5.467835 3.757364 4.145494 1.339522 12 C 2.175870 4.354438 2.498016 3.489143 2.401145 13 C 3.478878 4.356430 2.947709 3.499841 2.872570 14 C 3.973502 4.356428 3.499832 2.947717 2.483792 15 C 3.298321 4.354436 3.489139 2.498019 1.514670 16 H 4.129162 6.414375 5.183421 4.585332 1.086881 17 H 3.316646 6.414376 4.585332 5.183422 2.144551 18 H 2.479623 4.816302 2.806512 4.338065 3.342655 19 H 4.312799 5.406928 3.946858 4.574789 3.280149 20 H 4.913347 5.406926 4.574780 3.946866 2.762101 21 H 4.180785 4.816299 4.338061 2.806513 2.184569 22 H 4.423590 3.831847 3.493117 2.610044 3.433410 23 H 3.739969 3.831849 2.610034 3.493127 3.865372 11 12 13 14 15 11 C 0.000000 12 C 1.514670 0.000000 13 C 2.483792 1.554064 0.000000 14 C 2.872570 2.538459 1.554610 0.000000 15 C 2.401145 2.591427 2.538459 1.554064 0.000000 16 H 2.144551 3.437671 3.875552 3.324653 2.281569 17 H 1.086881 2.281569 3.324653 3.875552 3.437671 18 H 2.184568 1.094072 2.194667 3.499339 3.685147 19 H 2.762101 2.172432 1.094524 2.197903 3.282541 20 H 3.280150 3.282542 2.197903 1.094524 2.172432 21 H 3.342655 3.685147 3.499339 2.194667 1.094072 22 H 3.865372 3.289633 2.204039 1.094869 2.173087 23 H 3.433409 2.173087 1.094869 2.204039 3.289633 16 17 18 19 20 16 H 0.000000 17 H 2.551499 0.000000 18 H 4.300412 2.510183 0.000000 19 H 4.135688 3.337904 2.500096 0.000000 20 H 3.337905 4.135690 4.173368 2.336789 0.000000 21 H 2.510183 4.300412 4.778571 4.173367 2.500097 22 H 4.245899 4.902353 4.190686 2.931861 1.759477 23 H 4.902352 4.245899 2.512895 1.759478 2.931860 21 22 23 21 H 0.000000 22 H 2.512895 0.000000 23 H 4.190686 2.353676 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 2.290292 -0.000001 0.307752 2 6 0 0.428303 0.777319 -0.825171 3 6 0 0.428302 -0.777313 -0.825177 4 1 0 2.169614 -0.000003 1.403879 5 1 0 0.402353 1.185552 -1.840216 6 1 0 0.402358 -1.185537 -1.840225 7 1 0 3.358821 -0.000002 0.059512 8 8 0 1.685577 -1.144932 -0.256336 9 8 0 1.685582 1.144932 -0.256335 10 6 0 -2.018644 0.669767 -0.669529 11 6 0 -2.018645 -0.669755 -0.669536 12 6 0 -0.797444 -1.295713 -0.028390 13 6 0 -0.701521 -0.777313 1.433518 14 6 0 -0.701518 0.777297 1.433527 15 6 0 -0.797440 1.295714 -0.028375 16 1 0 -2.823903 1.275758 -1.076521 17 1 0 -2.823906 -1.275740 -1.076535 18 1 0 -0.821597 -2.389285 -0.050964 19 1 0 -1.548343 -1.168404 2.006163 20 1 0 -1.548339 1.168385 2.006176 21 1 0 -0.821590 2.389286 -0.050938 22 1 0 0.207581 1.176827 1.894671 23 1 0 0.207577 -1.176850 1.894657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115094 1.1809908 1.0821765 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 676.8656518300 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\Product_B3LYP6_31Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000585 0.000000 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) = -500.584879979 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227381 0.000000145 0.000212821 2 6 -0.000051335 -0.000087194 -0.000018862 3 6 -0.000051399 0.000087267 -0.000018707 4 1 0.000058164 -0.000000057 -0.000117902 5 1 -0.000019234 0.000013815 0.000027511 6 1 -0.000019169 -0.000013740 0.000027559 7 1 0.000094538 0.000000062 -0.000027402 8 8 0.000069686 0.000088152 -0.000085505 9 8 0.000069885 -0.000088398 -0.000085255 10 6 -0.000068255 -0.000046351 0.000039288 11 6 -0.000068254 0.000046300 0.000039273 12 6 0.000070509 -0.000032946 -0.000027500 13 6 0.000003580 -0.000059565 0.000021746 14 6 0.000003513 0.000059558 0.000021913 15 6 0.000070443 0.000032897 -0.000027625 16 1 -0.000000864 -0.000008937 -0.000004481 17 1 -0.000000873 0.000008934 -0.000004484 18 1 -0.000000048 -0.000012919 0.000003774 19 1 -0.000009913 0.000010687 0.000020533 20 1 -0.000009894 -0.000010675 0.000020496 21 1 -0.000000031 0.000012924 0.000003811 22 1 0.000043173 -0.000008904 -0.000010531 23 1 0.000043161 0.000008944 -0.000010472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227381 RMS 0.000057990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110628 RMS 0.000024776 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= -3.80D-06 DEPred=-3.87D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 8.4853D-01 3.2865D-02 Trust test= 9.83D-01 RLast= 1.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01117 0.01253 0.01609 Eigenvalues --- 0.01827 0.01994 0.02973 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04569 0.04931 0.05031 Eigenvalues --- 0.05184 0.05195 0.05827 0.06550 0.06909 Eigenvalues --- 0.07441 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08774 0.08874 0.09286 0.10261 0.10340 Eigenvalues --- 0.11813 0.11994 0.12222 0.14562 0.15988 Eigenvalues --- 0.16320 0.19028 0.20644 0.23366 0.24195 Eigenvalues --- 0.25468 0.25787 0.27739 0.27807 0.28779 Eigenvalues --- 0.29793 0.32377 0.32905 0.32934 0.32939 Eigenvalues --- 0.33149 0.33159 0.33287 0.33349 0.33782 Eigenvalues --- 0.34665 0.35324 0.36077 0.36216 0.36708 Eigenvalues --- 0.37053 0.39299 0.51073 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.00822963D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01323 -0.01316 -0.00818 0.00811 Iteration 1 RMS(Cart)= 0.00021865 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R2 2.07300 -0.00009 -0.00003 -0.00023 -0.00026 2.07274 R3 2.66896 0.00009 0.00013 0.00019 0.00031 2.66928 R4 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R5 2.93783 0.00007 -0.00002 0.00034 0.00033 2.93816 R6 2.06806 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R7 2.69871 -0.00005 0.00011 -0.00028 -0.00016 2.69855 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.06806 -0.00003 0.00001 -0.00007 -0.00007 2.06799 R10 2.69871 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R11 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R12 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R13 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R14 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R15 2.86231 -0.00009 0.00004 -0.00034 -0.00030 2.86201 R16 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R17 2.93676 0.00003 -0.00004 0.00013 0.00009 2.93684 R18 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R19 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R20 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R21 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R22 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R23 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R24 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R25 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 A1 1.90872 0.00006 0.00027 0.00047 0.00074 1.90946 A2 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A3 1.92852 -0.00002 -0.00004 -0.00018 -0.00023 1.92829 A4 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A5 1.90358 -0.00001 -0.00007 -0.00006 -0.00014 1.90344 A6 1.89054 0.00000 -0.00004 0.00002 -0.00002 1.89052 A7 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A8 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A9 1.91155 -0.00002 -0.00001 -0.00010 -0.00011 1.91144 A10 1.86952 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A11 1.91033 0.00001 0.00002 0.00010 0.00012 1.91044 A12 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A13 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A14 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A15 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A16 1.86952 -0.00002 -0.00010 -0.00007 -0.00017 1.86934 A17 1.91033 0.00001 0.00002 0.00010 0.00012 1.91045 A18 1.98784 0.00001 0.00001 0.00011 0.00012 1.98796 A19 1.90430 -0.00002 0.00001 -0.00013 -0.00012 1.90418 A20 1.90430 -0.00002 0.00001 -0.00013 -0.00012 1.90418 A21 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A22 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A23 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A24 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A25 2.16223 0.00000 0.00008 -0.00004 0.00005 2.16227 A26 2.12403 -0.00001 -0.00007 0.00002 -0.00005 2.12398 A27 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A28 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A29 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A30 1.88609 -0.00002 0.00000 -0.00003 -0.00002 1.88607 A31 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A32 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A33 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A34 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A35 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A36 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A37 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A38 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A39 1.91090 0.00000 -0.00001 0.00000 -0.00001 1.91089 A40 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A41 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A42 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A43 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A44 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A45 1.85622 0.00000 0.00005 -0.00012 -0.00008 1.85614 A46 1.89965 0.00004 -0.00001 0.00025 0.00024 1.89989 A47 1.91867 -0.00002 -0.00001 -0.00002 -0.00004 1.91863 A48 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A49 1.96768 0.00000 -0.00002 0.00002 0.00000 1.96768 A50 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 D1 1.78133 -0.00004 -0.00004 -0.00083 -0.00087 1.78045 D2 -2.40321 0.00002 0.00022 -0.00041 -0.00019 -2.40340 D3 -0.33343 0.00001 0.00007 -0.00051 -0.00044 -0.33387 D4 -1.78132 0.00004 0.00004 0.00083 0.00087 -1.78045 D5 2.40322 -0.00002 -0.00022 0.00040 0.00019 2.40340 D6 0.33344 -0.00001 -0.00007 0.00050 0.00044 0.33388 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02124 -0.00001 -0.00008 -0.00011 -0.00018 2.02106 D9 -2.12164 0.00000 -0.00006 -0.00002 -0.00007 -2.12172 D10 -2.02123 0.00001 0.00008 0.00010 0.00018 -2.02105 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.14031 0.00001 0.00002 0.00009 0.00010 2.14042 D13 2.12165 0.00000 0.00006 0.00001 0.00007 2.12172 D14 -2.14030 -0.00001 -0.00002 -0.00009 -0.00011 -2.14041 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19965 0.00000 0.00003 -0.00029 -0.00026 -0.19991 D17 -2.27790 0.00000 -0.00001 -0.00020 -0.00020 -2.27810 D18 1.89048 -0.00001 0.00003 -0.00034 -0.00030 1.89018 D19 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D20 1.05299 -0.00001 0.00002 -0.00009 -0.00006 1.05293 D21 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D22 1.17198 -0.00001 0.00008 -0.00019 -0.00011 1.17187 D23 -3.08302 -0.00001 0.00011 -0.00017 -0.00006 -3.08308 D24 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D25 -3.01928 -0.00002 -0.00002 -0.00014 -0.00017 -3.01945 D26 -0.99110 -0.00002 0.00000 -0.00012 -0.00012 -0.99122 D27 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D28 0.19964 0.00000 -0.00003 0.00030 0.00026 0.19990 D29 2.27789 0.00000 0.00001 0.00020 0.00021 2.27810 D30 -1.89049 0.00001 -0.00003 0.00034 0.00031 -1.89018 D31 0.97519 0.00000 0.00000 0.00012 0.00012 0.97531 D32 -1.05299 0.00001 -0.00002 0.00009 0.00006 -1.05293 D33 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D34 -1.17198 0.00001 -0.00008 0.00020 0.00011 -1.17187 D35 3.08302 0.00001 -0.00011 0.00017 0.00006 3.08308 D36 0.96322 0.00000 -0.00009 0.00013 0.00005 0.96326 D37 3.01928 0.00002 0.00002 0.00015 0.00017 3.01945 D38 0.99109 0.00002 0.00000 0.00012 0.00012 0.99121 D39 -1.12871 0.00001 0.00002 0.00009 0.00011 -1.12860 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D42 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D45 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00827 D46 3.13291 0.00000 0.00000 0.00010 0.00010 3.13302 D47 -2.12767 0.00002 0.00005 0.00028 0.00032 -2.12735 D48 2.11825 -0.00001 0.00003 0.00006 0.00009 2.11834 D49 -0.02379 0.00000 0.00005 0.00018 0.00023 -0.02356 D50 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D51 1.00824 0.00001 0.00002 0.00002 0.00003 1.00827 D52 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D53 2.12767 -0.00002 -0.00005 -0.00028 -0.00032 2.12735 D54 -2.11825 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D55 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D56 1.05258 0.00001 0.00003 -0.00003 0.00000 1.05258 D57 -3.11002 0.00001 0.00002 0.00013 0.00015 -3.10987 D58 -1.07837 -0.00001 -0.00003 -0.00008 -0.00011 -1.07848 D59 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D60 1.16425 0.00000 -0.00003 0.00016 0.00013 1.16438 D61 -3.08729 -0.00001 -0.00008 -0.00005 -0.00013 -3.08742 D62 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D63 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D64 1.03275 0.00000 -0.00005 0.00000 -0.00005 1.03269 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10004 D67 -2.10575 0.00000 -0.00006 0.00007 0.00001 -2.10574 D68 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10004 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.07757 -0.00001 -0.00002 -0.00014 -0.00016 2.07741 D71 2.10575 0.00000 0.00006 -0.00007 -0.00001 2.10574 D72 -2.07757 0.00001 0.00002 0.00014 0.00016 -2.07741 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.05258 -0.00001 -0.00003 0.00003 0.00000 -1.05258 D75 0.95633 0.00000 0.00002 0.00000 0.00002 0.95636 D76 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D77 3.11002 -0.00001 -0.00002 -0.00013 -0.00015 3.10987 D78 -1.16425 0.00000 0.00003 -0.00016 -0.00013 -1.16438 D79 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D80 1.07838 0.00001 0.00003 0.00008 0.00011 1.07848 D81 3.08729 0.00001 0.00008 0.00005 0.00013 3.08742 D82 -1.03275 0.00000 0.00005 0.00000 0.00005 -1.03269 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001325 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-2.356366D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1027 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.4124 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.4124 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5546 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4281 -DE/DX = 0.0 ! ! R8 R(2,15) 1.5511 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0944 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4281 -DE/DX = 0.0 ! ! R11 R(3,12) 1.5511 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3395 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5147 -DE/DX = -0.0001 ! ! R14 R(10,16) 1.0869 -DE/DX = 0.0 ! ! R15 R(11,12) 1.5147 -DE/DX = -0.0001 ! ! R16 R(11,17) 1.0869 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5541 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5546 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0945 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0949 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5541 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0945 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0949 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,7) 109.3616 -DE/DX = 0.0001 ! ! A2 A(4,1,8) 110.4959 -DE/DX = 0.0 ! ! A3 A(4,1,9) 110.4961 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.0669 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.0669 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.3201 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9024 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9168 -DE/DX = 0.0 ! ! A9 A(3,2,15) 109.524 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.1154 -DE/DX = 0.0 ! ! A11 A(5,2,15) 109.4536 -DE/DX = 0.0 ! ! A12 A(9,2,15) 113.8949 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9024 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9168 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.524 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.1155 -DE/DX = 0.0 ! ! A17 A(6,3,12) 109.4537 -DE/DX = 0.0 ! ! A18 A(8,3,12) 113.8947 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.1084 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.1084 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4098 -DE/DX = 0.0 ! ! A22 A(11,10,16) 123.8864 -DE/DX = 0.0 ! ! A23 A(15,10,16) 121.6977 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.4098 -DE/DX = 0.0 ! ! A25 A(10,11,17) 123.8864 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.6977 -DE/DX = 0.0 ! ! A27 A(3,12,11) 106.3536 -DE/DX = 0.0 ! ! A28 A(3,12,13) 108.8418 -DE/DX = 0.0 ! ! A29 A(3,12,18) 109.9316 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.0652 -DE/DX = 0.0 ! ! A31 A(11,12,18) 112.7395 -DE/DX = 0.0 ! ! A32 A(13,12,18) 110.7443 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.4864 -DE/DX = 0.0 ! ! A34 A(12,13,19) 108.9787 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.0097 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9354 -DE/DX = 0.0 ! ! A37 A(14,13,23) 111.4023 -DE/DX = 0.0 ! ! A38 A(19,13,23) 106.9577 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.4864 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9354 -DE/DX = 0.0 ! ! A41 A(13,14,22) 111.4023 -DE/DX = 0.0 ! ! A42 A(15,14,20) 108.9788 -DE/DX = 0.0 ! ! A43 A(15,14,22) 109.0098 -DE/DX = 0.0 ! ! A44 A(20,14,22) 106.9576 -DE/DX = 0.0 ! ! A45 A(2,15,10) 106.3535 -DE/DX = 0.0 ! ! A46 A(2,15,14) 108.8419 -DE/DX = 0.0 ! ! A47 A(2,15,21) 109.9315 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.0653 -DE/DX = 0.0 ! ! A49 A(10,15,21) 112.7395 -DE/DX = 0.0 ! ! A50 A(14,15,21) 110.7443 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 102.0625 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -137.6938 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -19.1044 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -102.0622 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 137.6941 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 19.1046 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0003 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 115.8084 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -121.5612 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -115.8077 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0004 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 122.6307 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 121.5617 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -122.6302 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) 0.0002 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.4391 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -130.5142 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 108.3165 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) -55.8746 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) 60.3318 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) -178.2125 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) 67.1494 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) -176.6442 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -55.1884 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -172.9922 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -56.7859 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 64.6699 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.4384 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 130.5136 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -108.317 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) 55.8743 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) -60.332 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) 178.2123 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) -67.1497 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) 176.6439 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 55.1882 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 172.9919 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 56.7855 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -64.6701 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 179.1128 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -179.1128 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) 58.9591 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) -57.7679 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) 179.5028 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) -121.9065 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) 121.3665 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -1.3628 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) -58.959 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 57.7679 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) -179.5029 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) 121.9066 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) -121.3665 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 1.3628 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) 60.3085 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) -178.1909 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) -61.7863 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) -54.794 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 66.7066 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -176.8888 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -178.7331 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -57.2325 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 59.1721 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.3137 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.6505 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -120.3137 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 119.0358 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.6505 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -119.0358 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) -60.3085 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) 54.7939 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 178.7331 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) 178.1909 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -66.7067 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 57.2325 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) 61.7864 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 176.8888 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -59.1721 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268380 -0.000293 0.362728 2 6 0 -0.422118 -0.777270 -0.795879 3 6 0 -0.422290 0.777362 -0.795698 4 1 0 -2.132586 -0.000409 1.457085 5 1 0 -0.410135 -1.185379 -1.811234 6 1 0 -0.410402 1.185710 -1.810958 7 1 0 -3.340233 -0.000383 0.129258 8 8 0 -1.671635 1.144773 -0.209515 9 8 0 -1.671386 -1.145092 -0.209789 10 6 0 2.026731 -0.669460 -0.674009 11 6 0 2.026584 0.670062 -0.673856 12 6 0 0.814278 1.295806 -0.015841 13 6 0 0.738598 0.777221 1.447190 14 6 0 0.738768 -0.777389 1.447011 15 6 0 0.814562 -1.295621 -0.016138 16 1 0 2.826364 -1.275313 -1.092149 17 1 0 2.826084 1.276186 -1.091856 18 1 0 0.837996 2.389383 -0.038615 19 1 0 1.593200 1.168340 2.008139 20 1 0 1.593455 -1.168450 2.007871 21 1 0 0.838520 -2.389188 -0.039164 22 1 0 -0.163835 -1.177075 1.920609 23 1 0 -0.164093 1.176601 1.920880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314032 0.000000 3 C 2.314033 1.554632 0.000000 4 H 1.102749 2.933438 2.933440 0.000000 5 H 3.095741 1.094369 2.209935 3.879806 0.000000 6 H 3.095739 2.209935 1.094369 3.879806 2.371089 7 H 1.096986 3.158295 3.158295 1.794864 3.708801 8 O 1.412354 2.366297 1.428098 2.073998 3.096206 9 O 1.412353 1.428098 2.366296 2.073999 2.038872 10 C 4.468846 2.454249 2.847070 4.721134 2.738205 11 C 4.468848 2.847069 2.454250 4.721137 3.267092 12 C 3.365408 2.536686 1.551149 3.540295 3.298318 13 C 3.289757 2.965647 2.525511 2.974643 3.973501 14 C 3.289755 2.525512 2.965645 2.974638 3.478878 15 C 3.365404 1.551149 2.536686 3.540288 2.175869 16 H 5.449657 3.299766 3.854233 5.719716 3.316639 17 H 5.449659 3.854231 3.299768 5.719720 4.129155 18 H 3.939696 3.491279 2.181767 4.095434 4.180782 19 H 4.357164 3.963511 3.475135 3.943490 4.913344 20 H 4.357162 3.475136 3.963510 3.943484 4.312798 21 H 3.939690 2.181767 3.491279 4.095423 2.479622 22 H 2.870700 2.757873 3.356330 2.339952 3.739971 23 H 2.870704 3.356332 2.757871 2.339962 4.423591 6 7 8 9 10 6 H 0.000000 7 H 3.708796 0.000000 8 O 2.038874 2.051919 0.000000 9 O 3.096200 2.051917 2.289864 0.000000 10 C 3.267098 5.467834 4.145492 3.757365 0.000000 11 C 2.738211 5.467835 3.757364 4.145494 1.339522 12 C 2.175870 4.354438 2.498016 3.489143 2.401145 13 C 3.478878 4.356430 2.947709 3.499841 2.872570 14 C 3.973502 4.356428 3.499832 2.947717 2.483792 15 C 3.298321 4.354436 3.489139 2.498019 1.514670 16 H 4.129162 6.414375 5.183421 4.585332 1.086881 17 H 3.316646 6.414376 4.585332 5.183422 2.144551 18 H 2.479623 4.816302 2.806512 4.338065 3.342655 19 H 4.312799 5.406928 3.946858 4.574789 3.280149 20 H 4.913347 5.406926 4.574780 3.946866 2.762101 21 H 4.180785 4.816299 4.338061 2.806513 2.184569 22 H 4.423590 3.831847 3.493117 2.610044 3.433410 23 H 3.739969 3.831849 2.610034 3.493127 3.865372 11 12 13 14 15 11 C 0.000000 12 C 1.514670 0.000000 13 C 2.483792 1.554064 0.000000 14 C 2.872570 2.538459 1.554610 0.000000 15 C 2.401145 2.591427 2.538459 1.554064 0.000000 16 H 2.144551 3.437671 3.875552 3.324653 2.281569 17 H 1.086881 2.281569 3.324653 3.875552 3.437671 18 H 2.184568 1.094072 2.194667 3.499339 3.685147 19 H 2.762101 2.172432 1.094524 2.197903 3.282541 20 H 3.280150 3.282542 2.197903 1.094524 2.172432 21 H 3.342655 3.685147 3.499339 2.194667 1.094072 22 H 3.865372 3.289633 2.204039 1.094869 2.173087 23 H 3.433409 2.173087 1.094869 2.204039 3.289633 16 17 18 19 20 16 H 0.000000 17 H 2.551499 0.000000 18 H 4.300412 2.510183 0.000000 19 H 4.135688 3.337904 2.500096 0.000000 20 H 3.337905 4.135690 4.173368 2.336789 0.000000 21 H 2.510183 4.300412 4.778571 4.173367 2.500097 22 H 4.245899 4.902353 4.190686 2.931861 1.759477 23 H 4.902352 4.245899 2.512895 1.759478 2.931860 21 22 23 21 H 0.000000 22 H 2.512895 0.000000 23 H 4.190686 2.353676 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 2.290292 -0.000001 0.307752 2 6 0 0.428303 0.777319 -0.825171 3 6 0 0.428302 -0.777313 -0.825177 4 1 0 2.169614 -0.000003 1.403879 5 1 0 0.402353 1.185552 -1.840216 6 1 0 0.402358 -1.185537 -1.840225 7 1 0 3.358821 -0.000002 0.059512 8 8 0 1.685577 -1.144932 -0.256336 9 8 0 1.685582 1.144932 -0.256335 10 6 0 -2.018644 0.669767 -0.669529 11 6 0 -2.018645 -0.669755 -0.669536 12 6 0 -0.797444 -1.295713 -0.028390 13 6 0 -0.701521 -0.777313 1.433518 14 6 0 -0.701518 0.777297 1.433527 15 6 0 -0.797440 1.295714 -0.028375 16 1 0 -2.823903 1.275758 -1.076521 17 1 0 -2.823906 -1.275740 -1.076535 18 1 0 -0.821597 -2.389285 -0.050964 19 1 0 -1.548343 -1.168404 2.006163 20 1 0 -1.548339 1.168385 2.006176 21 1 0 -0.821590 2.389286 -0.050938 22 1 0 0.207581 1.176827 1.894671 23 1 0 0.207577 -1.176850 1.894657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115094 1.1809908 1.0821765 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15595 4.01867 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 4 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00006 -0.00298 -0.01388 0.00267 0.00000 7 3PX 0.00001 0.00054 0.00080 -0.00169 0.00000 8 3PY -0.00121 0.00003 0.00000 0.00000 0.00002 9 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 -0.00001 14 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 0.00000 -0.00016 0.70228 -0.70251 17 2S 0.00011 0.00017 -0.00039 0.03512 -0.03656 18 2PX 0.00025 0.00019 0.00001 0.00041 -0.00030 19 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 20 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 21 3S -0.00171 -0.00122 0.00126 -0.01053 0.02625 22 3PX -0.00129 -0.00064 0.00074 0.00038 -0.00034 23 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 24 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 25 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 26 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 27 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 28 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 29 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 30 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 31 3 C 1S -0.00001 0.00000 -0.00016 0.70215 0.70265 32 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 33 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 34 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 35 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 36 3S 0.00166 -0.00129 0.00126 -0.01052 -0.02626 37 3PX 0.00126 -0.00069 0.00074 0.00038 0.00034 38 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 39 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00481 40 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 41 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 42 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 43 4XY 0.00006 -0.00007 0.00003 -0.00006 0.00001 44 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 45 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 47 2S 0.00000 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120 3PX 0.22731 121 3PY 0.29307 122 3PZ 0.23823 123 4XX -0.00487 124 4YY 0.01098 125 4ZZ -0.00444 126 4XY 0.00600 127 4XZ 0.01053 128 4YZ 0.00589 129 13 C 1S 1.99223 130 2S 0.68035 131 2PX 0.72683 132 2PY 0.68418 133 2PZ 0.68604 134 3S 0.59557 135 3PX 0.33935 136 3PY 0.27163 137 3PZ 0.27918 138 4XX 0.00595 139 4YY -0.00232 140 4ZZ -0.00199 141 4XY 0.00707 142 4XZ 0.00963 143 4YZ 0.00715 144 14 C 1S 1.99223 145 2S 0.68035 146 2PX 0.72682 147 2PY 0.68418 148 2PZ 0.68604 149 3S 0.59557 150 3PX 0.33935 151 3PY 0.27163 152 3PZ 0.27918 153 4XX 0.00595 154 4YY -0.00232 155 4ZZ -0.00199 156 4XY 0.00707 157 4XZ 0.00963 158 4YZ 0.00715 159 15 C 1S 1.99295 160 2S 0.68124 161 2PX 0.68961 162 2PY 0.72281 163 2PZ 0.68573 164 3S 0.59377 165 3PX 0.22731 166 3PY 0.29307 167 3PZ 0.23823 168 4XX -0.00487 169 4YY 0.01098 170 4ZZ -0.00444 171 4XY 0.00600 172 4XZ 0.01053 173 4YZ 0.00589 174 16 H 1S 0.53036 175 2S 0.33891 176 17 H 1S 0.53036 177 2S 0.33891 178 18 H 1S 0.53498 179 2S 0.33522 180 19 H 1S 0.53167 181 2S 0.32674 182 20 H 1S 0.53167 183 2S 0.32674 184 21 H 1S 0.53498 185 2S 0.33522 186 22 H 1S 0.53027 187 2S 0.31902 188 23 H 1S 0.53027 189 2S 0.31902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641963 -0.057772 -0.057772 0.352789 0.005694 0.005694 2 C -0.057772 4.895964 0.330848 0.002012 0.375349 -0.036497 3 C -0.057772 0.330848 4.895964 0.002012 -0.036497 0.375349 4 H 0.352789 0.002012 0.002012 0.701781 -0.000608 -0.000608 5 H 0.005694 0.375349 -0.036497 -0.000608 0.615009 -0.006016 6 H 0.005694 -0.036497 0.375349 -0.000608 -0.006016 0.615009 7 H 0.373222 0.002830 0.002830 -0.073482 0.000248 0.000248 8 O 0.264207 -0.032038 0.227048 -0.053405 0.002697 -0.042461 9 O 0.264208 0.227048 -0.032038 -0.053405 -0.042461 0.002697 10 C -0.000127 -0.033693 -0.017402 -0.000110 0.002431 0.001584 11 C -0.000127 -0.017402 -0.033693 -0.000110 0.001584 0.002431 12 C 0.001076 -0.048201 0.347116 0.002675 0.003266 -0.063393 13 C 0.000601 -0.024581 -0.025786 -0.001133 0.000110 0.006121 14 C 0.000601 -0.025786 -0.024581 -0.001133 0.006121 0.000110 15 C 0.001076 0.347116 -0.048201 0.002675 -0.063394 0.003266 16 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 17 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 18 H -0.000360 0.005517 -0.036973 0.000073 -0.000168 -0.004994 19 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 20 H 0.000015 0.004510 0.000201 0.000022 -0.000159 0.000008 21 H -0.000360 -0.036974 0.005517 0.000073 -0.004994 -0.000168 22 H -0.000480 -0.009895 0.002526 0.000190 0.000255 -0.000040 23 H -0.000480 0.002526 -0.009895 0.000190 -0.000040 0.000255 7 8 9 10 11 12 1 C 0.373222 0.264207 0.264208 -0.000127 -0.000127 0.001076 2 C 0.002830 -0.032038 0.227048 -0.033693 -0.017402 -0.048201 3 C 0.002830 0.227048 -0.032038 -0.017402 -0.033693 0.347116 4 H -0.073482 -0.053405 -0.053405 -0.000110 -0.000110 0.002675 5 H 0.000248 0.002697 -0.042461 0.002431 0.001584 0.003266 6 H 0.000248 -0.042461 0.002697 0.001584 0.002431 -0.063393 7 H 0.617889 -0.033600 -0.033600 0.000015 0.000015 -0.000426 8 O -0.033600 8.257474 -0.048507 0.000846 0.002474 -0.045177 9 O -0.033600 -0.048507 8.257472 0.002474 0.000846 -0.001098 10 C 0.000015 0.000846 0.002474 4.978396 0.654522 -0.051474 11 C 0.000015 0.002474 0.000846 0.654522 4.978395 0.345817 12 C -0.000426 -0.045177 -0.001098 -0.051474 0.345817 5.070547 13 C 0.000148 -0.001634 0.000883 -0.033367 -0.025714 0.345633 14 C 0.000148 0.000883 -0.001634 -0.025714 -0.033367 -0.039856 15 C -0.000426 -0.001098 -0.045177 0.345816 -0.051474 0.009581 16 H 0.000000 0.000003 -0.000051 0.366283 -0.047069 0.005506 17 H 0.000000 -0.000051 0.000003 -0.047069 0.366283 -0.041981 18 H -0.000002 0.000839 -0.000074 0.006776 -0.035311 0.370090 19 H -0.000002 0.000158 -0.000019 0.002125 -0.004798 -0.030500 20 H -0.000002 -0.000019 0.000158 -0.004798 0.002125 0.001613 21 H -0.000002 -0.000074 0.000839 -0.035311 0.006776 -0.000011 22 H 0.000119 -0.000389 0.009463 0.005132 0.000880 0.001503 23 H 0.000119 0.009463 -0.000389 0.000880 0.005132 -0.033509 13 14 15 16 17 18 1 C 0.000601 0.000601 0.001076 0.000001 0.000001 -0.000360 2 C -0.024581 -0.025786 0.347116 0.002220 0.000008 0.005517 3 C -0.025786 -0.024581 -0.048201 0.000008 0.002220 -0.036973 4 H -0.001133 -0.001133 0.002675 0.000000 0.000000 0.000073 5 H 0.000110 0.006121 -0.063394 0.000333 0.000010 -0.000168 6 H 0.006121 0.000110 0.003266 0.000010 0.000333 -0.004994 7 H 0.000148 0.000148 -0.000426 0.000000 0.000000 -0.000002 8 O -0.001634 0.000883 -0.001098 0.000003 -0.000051 0.000839 9 O 0.000883 -0.001634 -0.045177 -0.000051 0.000003 -0.000074 10 C -0.033367 -0.025714 0.345816 0.366283 -0.047069 0.006776 11 C -0.025714 -0.033367 -0.051474 -0.047069 0.366283 -0.035311 12 C 0.345633 -0.039856 0.009581 0.005506 -0.041981 0.370090 13 C 5.086299 0.357692 -0.039856 -0.000176 0.003483 -0.040577 14 C 0.357692 5.086299 0.345633 0.003483 -0.000176 0.005162 15 C -0.039856 0.345633 5.070548 -0.041981 0.005506 -0.000011 16 H -0.000176 0.003483 -0.041981 0.592960 -0.006582 -0.000131 17 H 0.003483 -0.000176 0.005506 -0.006582 0.592960 -0.005881 18 H -0.040577 0.005162 -0.000011 -0.000131 -0.005881 0.610101 19 H 0.368588 -0.030335 0.001613 -0.000003 0.000493 -0.002393 20 H -0.030335 0.368588 -0.030500 0.000493 -0.000003 -0.000145 21 H 0.005162 -0.040577 0.370090 -0.005881 -0.000131 0.000000 22 H -0.032809 0.362107 -0.033509 -0.000181 0.000019 -0.000134 23 H 0.362107 -0.032808 0.001503 0.000019 -0.000181 -0.001200 19 20 21 22 23 1 C 0.000015 0.000015 -0.000360 -0.000480 -0.000480 2 C 0.000201 0.004510 -0.036974 -0.009895 0.002526 3 C 0.004510 0.000201 0.005517 0.002526 -0.009895 4 H 0.000022 0.000022 0.000073 0.000190 0.000190 5 H 0.000008 -0.000159 -0.004994 0.000255 -0.000040 6 H -0.000159 0.000008 -0.000168 -0.000040 0.000255 7 H -0.000002 -0.000002 -0.000002 0.000119 0.000119 8 O 0.000158 -0.000019 -0.000074 -0.000389 0.009463 9 O -0.000019 0.000158 0.000839 0.009463 -0.000389 10 C 0.002125 -0.004798 -0.035311 0.005132 0.000880 11 C -0.004798 0.002125 0.006776 0.000880 0.005132 12 C -0.030500 0.001613 -0.000011 0.001503 -0.033509 13 C 0.368588 -0.030335 0.005162 -0.032809 0.362107 14 C -0.030335 0.368588 -0.040577 0.362107 -0.032808 15 C 0.001613 -0.030500 0.370090 -0.033509 0.001503 16 H -0.000003 0.000493 -0.005881 -0.000181 0.000019 17 H 0.000493 -0.000003 -0.000131 0.000019 -0.000181 18 H -0.002393 -0.000145 0.000000 -0.000134 -0.001200 19 H 0.591211 -0.010652 -0.000145 0.004162 -0.035696 20 H -0.010652 0.591211 -0.002393 -0.035696 0.004162 21 H -0.000145 -0.002393 0.610101 -0.001200 -0.000134 22 H 0.004162 -0.035696 -0.001200 0.587263 -0.009996 23 H -0.035696 0.004162 -0.000134 -0.009996 0.587262 Mulliken charges: 1 1 C 0.206313 2 C 0.126687 3 C 0.126687 4 H 0.119481 5 H 0.141225 6 H 0.141225 7 H 0.143710 8 O -0.507637 9 O -0.507637 10 C -0.118214 11 C -0.118214 12 C -0.148796 13 C -0.280859 14 C -0.280860 15 C -0.148796 16 H 0.130734 17 H 0.130734 18 H 0.129801 19 H 0.141595 20 H 0.141595 21 H 0.129801 22 H 0.150712 23 H 0.150712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469505 2 C 0.267913 3 C 0.267912 8 O -0.507637 9 O -0.507637 10 C 0.012520 11 C 0.012520 12 C -0.018995 13 C 0.011448 14 C 0.011447 15 C -0.018996 Electronic spatial extent (au): = 1323.8331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0225 YYY= 0.0001 ZZZ= -2.8512 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5949 XZZ= 5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6944 YYYY= -446.1383 ZZZZ= -383.2121 XXXY= -0.0002 XXXZ= 18.3466 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7475 ZZZY= 0.0001 XXYY= -234.1622 XXZZ= -209.6005 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= 4.0965 ZZXY= 0.0000 N-N= 6.768656518300D+02 E-N=-2.518923517642D+03 KE= 4.960157530017D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276278 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192130 15.885741 8 O -10.185321 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182388 15.889138 12 O -1.082180 2.272904 13 O -0.991858 2.736007 14 O -0.862673 1.369834 15 O -0.752367 1.586287 16 O -0.749562 1.504887 17 O -0.741182 1.507962 18 O -0.641570 1.710406 19 O -0.618471 1.581065 20 O -0.592237 1.505138 21 O -0.587800 1.480911 22 O -0.527941 1.019408 23 O -0.509547 1.090733 24 O -0.497701 1.537377 25 O -0.485262 1.473039 26 O -0.448348 1.147940 27 O -0.437964 1.530526 28 O -0.433314 1.390931 29 O -0.405296 1.380802 30 O -0.405045 1.341065 31 O -0.394953 1.177186 32 O -0.386049 1.201119 33 O -0.376009 1.489381 34 O -0.351925 1.595994 35 O -0.335971 2.232330 36 O -0.323677 1.652714 37 O -0.307108 1.458549 38 O -0.299960 1.564028 39 O -0.262197 2.081976 40 O -0.261261 1.597135 41 O -0.237735 1.751464 42 V 0.012001 1.420131 43 V 0.081308 0.928635 44 V 0.101525 1.057235 45 V 0.109085 0.991362 46 V 0.130886 1.874979 47 V 0.135916 1.155909 48 V 0.140623 1.546448 49 V 0.144995 1.066044 50 V 0.154699 1.194900 51 V 0.171914 1.351372 52 V 0.173280 1.563186 53 V 0.176101 1.276548 54 V 0.202035 1.723177 55 V 0.205304 1.205819 56 V 0.210667 1.601286 57 V 0.220244 1.666766 58 V 0.223653 1.690851 59 V 0.227627 1.186325 60 V 0.239906 1.564312 61 V 0.246745 1.897525 62 V 0.255221 1.660891 63 V 0.280589 1.671456 64 V 0.317097 2.495807 65 V 0.345306 1.893890 66 V 0.398421 2.188070 67 V 0.422391 2.115042 68 V 0.487673 1.683419 69 V 0.500292 1.874988 70 V 0.516241 1.797111 71 V 0.538632 1.935792 72 V 0.552039 2.649891 73 V 0.555047 2.022791 74 V 0.564200 2.301581 75 V 0.595793 2.315349 76 V 0.595977 2.435890 77 V 0.611269 2.342548 78 V 0.622505 2.207558 79 V 0.635243 2.521466 80 V 0.640669 2.283235 81 V 0.667165 2.358620 82 V 0.675206 2.460639 83 V 0.678650 2.701704 84 V 0.710876 2.371464 85 V 0.711420 2.257604 86 V 0.768238 2.206849 87 V 0.784683 2.153918 88 V 0.807886 2.693038 89 V 0.810954 2.249251 90 V 0.825024 2.395162 91 V 0.831579 2.609379 92 V 0.845348 2.784482 93 V 0.848273 2.792933 94 V 0.852546 2.492531 95 V 0.864612 2.688590 96 V 0.867537 2.607175 97 V 0.880279 2.586379 98 V 0.899000 2.533279 99 V 0.916036 2.689563 100 V 0.920730 2.403191 101 V 0.933709 2.518227 102 V 0.940891 2.862075 103 V 0.948590 2.797676 104 V 0.963654 2.540169 105 V 1.026824 2.599964 106 V 1.032056 2.802271 107 V 1.087935 2.312706 108 V 1.106550 2.872545 109 V 1.112243 3.112485 110 V 1.160048 2.386150 111 V 1.174793 2.557223 112 V 1.198248 2.562492 113 V 1.213515 2.288458 114 V 1.256048 2.482534 115 V 1.304691 2.609017 116 V 1.330204 2.550717 117 V 1.373055 2.938935 118 V 1.392208 2.868381 119 V 1.485235 2.626409 120 V 1.488909 2.678649 121 V 1.532445 2.725638 122 V 1.583313 2.743488 123 V 1.608994 2.758659 124 V 1.626639 2.900419 125 V 1.638737 2.834853 126 V 1.671435 2.897496 127 V 1.699201 2.985529 128 V 1.712287 3.009318 129 V 1.743284 2.988665 130 V 1.766139 3.038811 131 V 1.771460 3.106090 132 V 1.781175 3.047472 133 V 1.835460 3.347833 134 V 1.837234 3.057166 135 V 1.871273 3.326240 136 V 1.905990 3.274546 137 V 1.925468 3.387348 138 V 1.932740 3.290489 139 V 1.997074 3.524968 140 V 2.011354 3.877175 141 V 2.014800 3.693331 142 V 2.021784 3.390630 143 V 2.051475 3.637632 144 V 2.056798 3.502482 145 V 2.072633 3.515841 146 V 2.096435 3.527802 147 V 2.124975 3.542155 148 V 2.129598 3.629515 149 V 2.187380 3.452645 150 V 2.210561 3.741691 151 V 2.216165 3.874017 152 V 2.244084 3.805977 153 V 2.263054 3.674964 154 V 2.310618 3.759562 155 V 2.366546 3.767897 156 V 2.373211 3.814511 157 V 2.391229 3.785352 158 V 2.412334 3.733810 159 V 2.441145 4.009336 160 V 2.463032 3.895638 161 V 2.468383 3.929067 162 V 2.488340 3.944730 163 V 2.544568 3.988170 164 V 2.572867 4.036110 165 V 2.623860 4.313210 166 V 2.669988 4.162920 167 V 2.676458 4.200248 168 V 2.695469 4.183635 169 V 2.706657 4.236215 170 V 2.726969 4.238462 171 V 2.777135 4.474571 172 V 2.821744 4.340479 173 V 2.825683 4.374269 174 V 2.868958 4.647960 175 V 2.898676 4.626146 176 V 2.926773 4.663693 177 V 2.990725 4.591571 178 V 3.155954 5.126538 179 V 4.018667 10.853961 180 V 4.174556 10.154311 181 V 4.213960 10.609866 182 V 4.268065 10.215047 183 V 4.274132 10.388657 184 V 4.414558 10.638119 185 V 4.428032 10.558994 186 V 4.560062 10.554821 187 V 4.564672 10.637065 188 V 4.712800 11.132481 189 V 5.031565 12.107950 Total kinetic energy from orbitals= 4.960157530017D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d)|C9H12O2|SJP115|13- Mar-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprin t integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.2683 799949,-0.0002934191,0.3627280558|C,-0.4221180301,-0.7772695798,-0.795 8789125|C,-0.4222898744,0.7773623918,-0.7956981188|H,-2.1325856375,-0. 0004086128,1.4570845865|H,-0.4101347501,-1.1853792042,-1.8112337321|H, -0.4104023938,1.1857101608,-1.8109583994|H,-3.3402334118,-0.0003829647 ,0.129258267|O,-1.6716348924,1.1447727022,-0.2095146838|O,-1.671385697 8,-1.1450915071,-0.2097894229|C,2.0267312735,-0.6694599853,-0.67400915 19|C,2.0265842154,0.6700618031,-0.6738556887|C,0.8142783029,1.29580579 59,-0.0158405908|C,0.7385982365,0.777221029,1.4471895907|C,0.738768321 4,-0.7773889267,1.4470109903|C,0.8145624362,-1.2956209139,-0.016137905 7|H,2.8263640712,-1.2753127939,-1.0921489429|H,2.8260841612,1.27618591 42,-1.0918563338|H,0.8379960157,2.3893832823,-0.038614587|H,1.59320007 42,1.1683397472,2.0081392012|H,1.5934553001,-1.1684495967,2.0078714276 |H,0.8385197094,-2.3891879299,-0.0391636882|H,-0.1638354136,-1.1770753 516,1.9206094987|H,-0.1640930212,1.1766009589,1.9208795407||Version=EM 64W-G09RevD.01|State=1-A|HF=-500.58488|RMSD=8.191e-009|RMSF=5.799e-005 |Dipole=0.5496195,0.0000552,0.0345072|Quadrupole=0.2670507,-1.3378214, 1.0707707,0.0003694,-1.6622354,-0.0004785|PG=C01 [X(C9H12O2)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 19 minutes 50.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 15:56:08 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\Product_B3LYP6_31Gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2683799949,-0.0002934191,0.3627280558 C,0,-0.4221180301,-0.7772695798,-0.7958789125 C,0,-0.4222898744,0.7773623918,-0.7956981188 H,0,-2.1325856375,-0.0004086128,1.4570845865 H,0,-0.4101347501,-1.1853792042,-1.8112337321 H,0,-0.4104023938,1.1857101608,-1.8109583994 H,0,-3.3402334118,-0.0003829647,0.129258267 O,0,-1.6716348924,1.1447727022,-0.2095146838 O,0,-1.6713856978,-1.1450915071,-0.2097894229 C,0,2.0267312735,-0.6694599853,-0.6740091519 C,0,2.0265842154,0.6700618031,-0.6738556887 C,0,0.8142783029,1.2958057959,-0.0158405908 C,0,0.7385982365,0.777221029,1.4471895907 C,0,0.7387683214,-0.7773889267,1.4470109903 C,0,0.8145624362,-1.2956209139,-0.0161379057 H,0,2.8263640712,-1.2753127939,-1.0921489429 H,0,2.8260841612,1.2761859142,-1.0918563338 H,0,0.8379960157,2.3893832823,-0.038614587 H,0,1.5932000742,1.1683397472,2.0081392012 H,0,1.5934553001,-1.1684495967,2.0078714276 H,0,0.8385197094,-2.3891879299,-0.0391636882 H,0,-0.1638354136,-1.1770753516,1.9206094987 H,0,-0.1640930212,1.1766009589,1.9208795407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1027 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.097 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4124 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5546 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4281 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0944 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4281 calculate D2E/DX2 analytically ! ! R11 R(3,12) 1.5511 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3395 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5147 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0869 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.5147 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5541 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5546 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0945 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.0949 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5541 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0945 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.0949 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 109.3616 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 110.4959 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 110.4961 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.0669 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.0669 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.3201 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9024 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9168 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 109.524 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.1154 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 109.4536 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 113.8949 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9024 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9168 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.524 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.1155 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 109.4537 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 113.8947 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.1084 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.1084 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 114.4098 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 123.8864 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 121.6977 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.4098 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 123.8864 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 121.6977 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 106.3536 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 108.8418 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 109.9316 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 108.0652 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 112.7395 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 110.7443 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 109.4864 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 108.9787 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 109.0097 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.9354 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 111.4023 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 106.9577 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.4864 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.9354 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 111.4023 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 108.9788 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 109.0098 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 106.9576 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 106.3535 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 108.8419 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 109.9315 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 108.0653 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 112.7395 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 110.7443 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 102.0625 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -137.6938 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -19.1044 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -102.0622 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 137.6941 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 19.1046 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 115.8084 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -121.5612 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -115.8077 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0004 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 122.6307 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 121.5617 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -122.6302 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) 0.0002 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.4391 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -130.5142 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 108.3165 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) -55.8746 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) 60.3318 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) -178.2125 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) 67.1494 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) -176.6442 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -55.1884 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -172.9922 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -56.7859 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 64.6699 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.4384 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 130.5136 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -108.317 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) 55.8743 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) -60.332 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) 178.2123 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) -67.1497 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) 176.6439 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 55.1882 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 172.9919 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 56.7855 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -64.6701 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 179.1128 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -179.1128 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) 58.9591 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) -57.7679 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) 179.5028 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) -121.9065 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) 121.3665 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -1.3628 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) -58.959 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) 57.7679 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) -179.5029 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) 121.9066 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) -121.3665 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 1.3628 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) 60.3085 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) -178.1909 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) -61.7863 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) -54.794 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 66.7066 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -176.8888 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -178.7331 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -57.2325 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 59.1721 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 120.3137 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.6505 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -120.3137 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 119.0358 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.6505 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -119.0358 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) -60.3085 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) 54.7939 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 178.7331 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) 178.1909 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -66.7067 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 57.2325 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) 61.7864 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 176.8888 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -59.1721 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 -2.268380 -0.000293 0.362728 2 6 0 -0.422118 -0.777270 -0.795879 3 6 0 -0.422290 0.777362 -0.795698 4 1 0 -2.132586 -0.000409 1.457085 5 1 0 -0.410135 -1.185379 -1.811234 6 1 0 -0.410402 1.185710 -1.810958 7 1 0 -3.340233 -0.000383 0.129258 8 8 0 -1.671635 1.144773 -0.209515 9 8 0 -1.671386 -1.145092 -0.209789 10 6 0 2.026731 -0.669460 -0.674009 11 6 0 2.026584 0.670062 -0.673856 12 6 0 0.814278 1.295806 -0.015841 13 6 0 0.738598 0.777221 1.447190 14 6 0 0.738768 -0.777389 1.447011 15 6 0 0.814562 -1.295621 -0.016138 16 1 0 2.826364 -1.275313 -1.092149 17 1 0 2.826084 1.276186 -1.091856 18 1 0 0.837996 2.389383 -0.038615 19 1 0 1.593200 1.168340 2.008139 20 1 0 1.593455 -1.168450 2.007871 21 1 0 0.838520 -2.389188 -0.039164 22 1 0 -0.163835 -1.177075 1.920609 23 1 0 -0.164093 1.176601 1.920880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.314032 0.000000 3 C 2.314033 1.554632 0.000000 4 H 1.102749 2.933438 2.933440 0.000000 5 H 3.095741 1.094369 2.209935 3.879806 0.000000 6 H 3.095739 2.209935 1.094369 3.879806 2.371089 7 H 1.096986 3.158295 3.158295 1.794864 3.708801 8 O 1.412354 2.366297 1.428098 2.073998 3.096206 9 O 1.412353 1.428098 2.366296 2.073999 2.038872 10 C 4.468846 2.454249 2.847070 4.721134 2.738205 11 C 4.468848 2.847069 2.454250 4.721137 3.267092 12 C 3.365408 2.536686 1.551149 3.540295 3.298318 13 C 3.289757 2.965647 2.525511 2.974643 3.973501 14 C 3.289755 2.525512 2.965645 2.974638 3.478878 15 C 3.365404 1.551149 2.536686 3.540288 2.175869 16 H 5.449657 3.299766 3.854233 5.719716 3.316639 17 H 5.449659 3.854231 3.299768 5.719720 4.129155 18 H 3.939696 3.491279 2.181767 4.095434 4.180782 19 H 4.357164 3.963511 3.475135 3.943490 4.913344 20 H 4.357162 3.475136 3.963510 3.943484 4.312798 21 H 3.939690 2.181767 3.491279 4.095423 2.479622 22 H 2.870700 2.757873 3.356330 2.339952 3.739971 23 H 2.870704 3.356332 2.757871 2.339962 4.423591 6 7 8 9 10 6 H 0.000000 7 H 3.708796 0.000000 8 O 2.038874 2.051919 0.000000 9 O 3.096200 2.051917 2.289864 0.000000 10 C 3.267098 5.467834 4.145492 3.757365 0.000000 11 C 2.738211 5.467835 3.757364 4.145494 1.339522 12 C 2.175870 4.354438 2.498016 3.489143 2.401145 13 C 3.478878 4.356430 2.947709 3.499841 2.872570 14 C 3.973502 4.356428 3.499832 2.947717 2.483792 15 C 3.298321 4.354436 3.489139 2.498019 1.514670 16 H 4.129162 6.414375 5.183421 4.585332 1.086881 17 H 3.316646 6.414376 4.585332 5.183422 2.144551 18 H 2.479623 4.816302 2.806512 4.338065 3.342655 19 H 4.312799 5.406928 3.946858 4.574789 3.280149 20 H 4.913347 5.406926 4.574780 3.946866 2.762101 21 H 4.180785 4.816299 4.338061 2.806513 2.184569 22 H 4.423590 3.831847 3.493117 2.610044 3.433410 23 H 3.739969 3.831849 2.610034 3.493127 3.865372 11 12 13 14 15 11 C 0.000000 12 C 1.514670 0.000000 13 C 2.483792 1.554064 0.000000 14 C 2.872570 2.538459 1.554610 0.000000 15 C 2.401145 2.591427 2.538459 1.554064 0.000000 16 H 2.144551 3.437671 3.875552 3.324653 2.281569 17 H 1.086881 2.281569 3.324653 3.875552 3.437671 18 H 2.184568 1.094072 2.194667 3.499339 3.685147 19 H 2.762101 2.172432 1.094524 2.197903 3.282541 20 H 3.280150 3.282542 2.197903 1.094524 2.172432 21 H 3.342655 3.685147 3.499339 2.194667 1.094072 22 H 3.865372 3.289633 2.204039 1.094869 2.173087 23 H 3.433409 2.173087 1.094869 2.204039 3.289633 16 17 18 19 20 16 H 0.000000 17 H 2.551499 0.000000 18 H 4.300412 2.510183 0.000000 19 H 4.135688 3.337904 2.500096 0.000000 20 H 3.337905 4.135690 4.173368 2.336789 0.000000 21 H 2.510183 4.300412 4.778571 4.173367 2.500097 22 H 4.245899 4.902353 4.190686 2.931861 1.759477 23 H 4.902352 4.245899 2.512895 1.759478 2.931860 21 22 23 21 H 0.000000 22 H 2.512895 0.000000 23 H 4.190686 2.353676 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 2.290292 -0.000001 0.307752 2 6 0 0.428303 0.777319 -0.825171 3 6 0 0.428302 -0.777313 -0.825177 4 1 0 2.169614 -0.000003 1.403879 5 1 0 0.402353 1.185552 -1.840216 6 1 0 0.402358 -1.185537 -1.840225 7 1 0 3.358821 -0.000002 0.059512 8 8 0 1.685577 -1.144932 -0.256336 9 8 0 1.685582 1.144932 -0.256335 10 6 0 -2.018644 0.669767 -0.669529 11 6 0 -2.018645 -0.669755 -0.669536 12 6 0 -0.797444 -1.295713 -0.028390 13 6 0 -0.701521 -0.777313 1.433518 14 6 0 -0.701518 0.777297 1.433527 15 6 0 -0.797440 1.295714 -0.028375 16 1 0 -2.823903 1.275758 -1.076521 17 1 0 -2.823906 -1.275740 -1.076535 18 1 0 -0.821597 -2.389285 -0.050964 19 1 0 -1.548343 -1.168404 2.006163 20 1 0 -1.548339 1.168385 2.006176 21 1 0 -0.821590 2.389286 -0.050938 22 1 0 0.207581 1.176827 1.894671 23 1 0 0.207577 -1.176850 1.894657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115094 1.1809908 1.0821765 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.328023913037 -0.000002236531 0.581567469195 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.328023913037 -0.000002236531 0.581567469195 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.328023913037 -0.000002236531 0.581567469195 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.328023913037 -0.000002236531 0.581567469195 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.809374811146 1.468920318206 -1.559347709151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.809374811146 1.468920318206 -1.559347709151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.809374811146 1.468920318206 -1.559347709151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.809374811146 1.468920318206 -1.559347709151 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.809373496208 -1.468908383377 -1.559359467122 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.809373496208 -1.468908383377 -1.559359467122 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.809373496208 -1.468908383377 -1.559359467122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.809373496208 -1.468908383377 -1.559359467122 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 4.099975771675 -0.000004873893 2.652946260010 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 4.099975771675 -0.000004873893 2.652946260010 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.760337552239 2.240369070086 -3.477503365394 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.760337552239 2.240369070086 -3.477503365394 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.760346024264 -2.240340525058 -3.477522217559 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.760346024264 -2.240340525058 -3.477522217559 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 6.347251371956 -0.000004631779 0.112460883075 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 6.347251371956 -0.000004631779 0.112460883075 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.185278436413 -2.163608395456 -0.484405047810 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.185278436413 -2.163608395456 -0.484405047810 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.185278436413 -2.163608395456 -0.484405047810 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.185278436413 -2.163608395456 -0.484405047810 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.185287560269 2.163607898413 -0.484403784013 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.185287560269 2.163607898413 -0.484403784013 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.185287560269 2.163607898413 -0.484403784013 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.185287560269 2.163607898413 -0.484403784013 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -3.814683427688 1.265675349706 -1.265225707056 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -3.814683427688 1.265675349706 -1.265225707056 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -3.814683427688 1.265675349706 -1.265225707056 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -3.814683427688 1.265675349706 -1.265225707056 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.814686526727 -1.265654011187 -1.265240185406 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 -3.814686526727 -1.265654011187 -1.265240185406 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 -3.814686526727 -1.265654011187 -1.265240185406 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.814686526727 -1.265654011187 -1.265240185406 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.506950227324 -2.448542493084 -0.053648495588 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 38 SP 3 bf 115 - 118 -1.506950227324 -2.448542493084 -0.053648495588 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 39 SP 1 bf 119 - 122 -1.506950227324 -2.448542493084 -0.053648495588 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.506950227324 -2.448542493084 -0.053648495588 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.325682135472 -1.468907785802 2.708957126782 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -1.325682135472 -1.468907785802 2.708957126782 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -1.325682135472 -1.468907785802 2.708957126782 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.325682135472 -1.468907785802 2.708957126782 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.325677443613 1.468879310862 2.708972978441 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -1.325677443613 1.468879310862 2.708972978441 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -1.325677443613 1.468879310862 2.708972978441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.325677443613 1.468879310862 2.708972978441 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.506943555104 2.448544343329 -0.053621301110 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -1.506943555104 2.448544343329 -0.053621301110 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -1.506943555104 2.448544343329 -0.053621301110 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.506943555104 2.448544343329 -0.053621301110 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -5.336402962572 2.410833902072 -2.034329197914 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -5.336402962572 2.410833902072 -2.034329197914 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.336409243022 -2.410799945394 -2.034356213271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.336409243022 -2.410799945394 -2.034356213271 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.552592552273 -4.515094270729 -0.096307861338 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.552592552273 -4.515094270729 -0.096307861338 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -2.925945011642 -2.207963416754 3.791098119932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -2.925945011642 -2.207963416754 3.791098119932 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -2.925937119655 2.207928528655 3.791123233952 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -2.925937119655 2.207928528655 3.791123233952 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.552579806318 4.515096740535 -0.096259336602 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.552579806318 4.515096740535 -0.096259336602 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.392270750095 2.223880307035 3.580408387646 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 0.392270750095 2.223880307035 3.580408387646 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.392263825022 -2.223923381164 3.580383708137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.392263825022 -2.223923381164 3.580383708137 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8656518300 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\sjp115\Desktop\Transition States and Reactivity Experiment\Exercise 2\Exo\Product_B3LYP6_31Gd.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) = -500.584879979 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. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.13D-13 5.95D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.58D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 Alpha occ. eigenvalues -- -10.19216 -10.19213 -10.18532 -10.18448 -10.18257 Alpha occ. eigenvalues -- -10.18239 -1.08218 -0.99186 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35192 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23773 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10153 0.10908 0.13089 Alpha virt. eigenvalues -- 0.13592 0.14062 0.14499 0.15470 0.17191 Alpha virt. eigenvalues -- 0.17328 0.17610 0.20204 0.20530 0.21067 Alpha virt. eigenvalues -- 0.22024 0.22365 0.22763 0.23991 0.24674 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31710 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62251 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78468 0.80789 0.81095 0.82502 0.83158 Alpha virt. eigenvalues -- 0.84535 0.84827 0.85255 0.86461 0.86754 Alpha virt. eigenvalues -- 0.88028 0.89900 0.91604 0.92073 0.93371 Alpha virt. eigenvalues -- 0.94089 0.94859 0.96365 1.02682 1.03206 Alpha virt. eigenvalues -- 1.08793 1.10655 1.11224 1.16005 1.17479 Alpha virt. eigenvalues -- 1.19825 1.21352 1.25605 1.30469 1.33020 Alpha virt. eigenvalues -- 1.37306 1.39221 1.48523 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58331 1.60899 1.62664 1.63874 1.67144 Alpha virt. eigenvalues -- 1.69920 1.71229 1.74328 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92547 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02178 2.05148 2.05680 2.07263 2.09643 Alpha virt. eigenvalues -- 2.12497 2.12960 2.18738 2.21056 2.21617 Alpha virt. eigenvalues -- 2.24408 2.26305 2.31062 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39123 2.41233 2.44115 2.46303 2.46838 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57287 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67646 2.69547 2.70666 2.72697 2.77713 Alpha virt. eigenvalues -- 2.82174 2.82568 2.86896 2.89868 2.92677 Alpha virt. eigenvalues -- 2.99073 3.15595 4.01867 4.17456 4.21396 Alpha virt. eigenvalues -- 4.26807 4.27413 4.41456 4.42803 4.56006 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15183 -19.15183 -10.27628 -10.23798 -10.23780 1 1 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 2 2S 0.00001 0.00040 0.04869 -0.00066 0.00000 3 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 4 2PY 0.00043 -0.00001 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00006 -0.00298 -0.01388 0.00267 0.00000 7 3PX 0.00001 0.00054 0.00080 -0.00169 0.00000 8 3PY -0.00121 0.00003 0.00000 0.00000 0.00002 9 3PZ 0.00001 0.00067 -0.00020 -0.00042 0.00000 10 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 11 4YY 0.00001 0.00037 -0.00871 -0.00002 0.00000 12 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 -0.00001 14 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S 0.00001 0.00000 -0.00016 0.70229 -0.70251 17 2S 0.00011 0.00017 -0.00039 0.03512 -0.03656 18 2PX 0.00025 0.00019 0.00001 0.00041 -0.00030 19 2PY 0.00009 0.00009 0.00015 -0.00009 -0.00004 20 2PZ 0.00011 0.00007 -0.00001 0.00042 -0.00051 21 3S -0.00171 -0.00122 0.00126 -0.01053 0.02625 22 3PX -0.00129 -0.00064 0.00074 0.00038 -0.00034 23 3PY -0.00025 -0.00037 -0.00050 -0.00064 -0.00514 24 3PZ -0.00052 -0.00014 0.00090 -0.00151 0.00480 25 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 26 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 27 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 28 4XY 0.00006 0.00007 -0.00003 0.00006 0.00001 29 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 30 4YZ 0.00003 0.00004 -0.00001 -0.00011 -0.00003 31 3 C 1S -0.00001 0.00000 -0.00016 0.70214 0.70266 32 2S -0.00011 0.00018 -0.00039 0.03511 0.03657 33 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 34 2PY 0.00009 -0.00009 -0.00015 0.00009 -0.00004 35 2PZ -0.00010 0.00008 -0.00001 0.00042 0.00051 36 3S 0.00166 -0.00129 0.00126 -0.01052 -0.02626 37 3PX 0.00127 -0.00069 0.00074 0.00038 0.00034 38 3PY -0.00023 0.00038 0.00050 0.00064 -0.00514 39 3PZ 0.00051 -0.00016 0.00090 -0.00151 -0.00481 40 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 41 4YY -0.00010 0.00002 -0.00007 -0.00643 -0.00582 42 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 43 4XY 0.00006 -0.00007 0.00003 -0.00006 0.00001 44 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 45 4YZ 0.00002 -0.00004 0.00001 0.00011 -0.00003 46 4 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 47 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 48 5 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 49 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 50 6 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 51 2S 0.00002 0.00009 0.00025 0.00147 0.00095 52 7 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 53 2S 0.00000 0.00012 0.00230 0.00035 0.00000 54 8 O 1S -0.68694 0.71663 -0.00008 -0.00007 -0.00019 55 2S -0.01775 0.01860 -0.00003 -0.00010 -0.00066 56 2PX 0.00023 -0.00023 -0.00010 0.00009 0.00006 57 2PY -0.00058 0.00058 -0.00002 0.00001 -0.00002 58 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 59 3S -0.00930 0.00954 0.00133 0.00109 0.00555 60 3PX 0.00033 -0.00021 0.00062 -0.00055 -0.00151 61 3PY -0.00022 0.00039 -0.00027 -0.00042 0.00060 62 3PZ 0.00006 -0.00009 0.00032 -0.00027 -0.00005 63 4XX 0.00573 -0.00595 -0.00018 -0.00036 -0.00054 64 4YY 0.00572 -0.00604 -0.00050 -0.00005 -0.00049 65 4ZZ 0.00571 -0.00594 0.00000 -0.00017 -0.00042 66 4XY 0.00001 0.00000 -0.00016 0.00008 0.00010 67 4XZ 0.00001 -0.00004 -0.00017 -0.00022 -0.00029 68 4YZ 0.00002 -0.00002 -0.00022 0.00002 0.00009 69 9 O 1S 0.71662 0.68695 -0.00008 -0.00007 0.00019 70 2S 0.01852 0.01783 -0.00003 -0.00010 0.00066 71 2PX -0.00024 -0.00022 -0.00010 0.00009 -0.00006 72 2PY -0.00061 -0.00055 0.00002 -0.00001 -0.00002 73 2PZ 0.00004 0.00006 -0.00006 0.00005 0.00000 74 3S 0.00969 0.00914 0.00133 0.00109 -0.00555 75 3PX -0.00034 -0.00019 0.00062 -0.00055 0.00151 76 3PY -0.00023 -0.00038 0.00027 0.00042 0.00060 77 3PZ -0.00007 -0.00009 0.00032 -0.00027 0.00005 78 4XX -0.00598 -0.00570 -0.00018 -0.00036 0.00054 79 4YY -0.00597 -0.00579 -0.00050 -0.00005 0.00049 80 4ZZ -0.00596 -0.00569 0.00000 -0.00017 0.00042 81 4XY 0.00001 0.00000 0.00016 -0.00008 0.00010 82 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00029 83 4YZ 0.00002 0.00002 0.00022 -0.00002 0.00009 84 10 C 1S 0.00002 0.00002 -0.00003 -0.00009 0.00008 85 2S 0.00011 0.00009 -0.00009 -0.00022 0.00022 86 2PX 0.00003 0.00002 -0.00002 -0.00007 0.00009 87 2PY 0.00001 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-0.00005 0.00014 0.00008 0.00009 108 4XX 0.00000 0.00000 0.00000 0.00001 0.00001 109 4YY -0.00003 0.00003 -0.00002 -0.00005 -0.00014 110 4ZZ -0.00005 0.00006 -0.00003 -0.00011 -0.00012 111 4XY 0.00000 0.00001 0.00000 -0.00001 0.00004 112 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00006 113 4YZ -0.00001 0.00000 0.00000 -0.00006 -0.00003 114 12 C 1S 0.00000 0.00001 0.00005 0.00134 0.00129 115 2S -0.00001 0.00004 0.00020 -0.00022 -0.00056 116 2PX -0.00003 0.00005 0.00000 -0.00008 0.00023 117 2PY -0.00001 0.00000 0.00004 -0.00006 -0.00005 118 2PZ -0.00001 0.00001 0.00003 -0.00001 -0.00025 119 3S -0.00048 0.00013 -0.00126 0.00328 0.00682 120 3PX 0.00014 -0.00026 -0.00031 0.00184 0.00257 121 3PY -0.00019 0.00003 -0.00080 0.00067 0.00225 122 3PZ -0.00003 -0.00025 -0.00064 -0.00045 -0.00021 123 4XX -0.00002 0.00000 0.00002 -0.00023 -0.00014 124 4YY -0.00002 0.00002 0.00003 -0.00012 -0.00023 125 4ZZ -0.00001 0.00002 0.00004 -0.00023 -0.00025 126 4XY 0.00002 -0.00003 -0.00003 0.00002 0.00006 127 4XZ -0.00002 0.00000 -0.00004 0.00006 0.00006 128 4YZ -0.00001 0.00000 -0.00002 0.00003 0.00001 129 13 C 1S -0.00001 -0.00001 -0.00005 -0.00010 -0.00017 130 2S -0.00001 -0.00007 -0.00012 -0.00020 -0.00046 131 2PX -0.00005 0.00001 -0.00010 -0.00012 -0.00015 132 2PY 0.00000 -0.00003 -0.00004 -0.00004 0.00004 133 2PZ 0.00003 -0.00002 0.00000 0.00015 0.00026 134 3S 0.00013 0.00038 0.00102 0.00002 0.00081 135 3PX 0.00018 0.00007 0.00031 0.00055 0.00164 136 3PY 0.00008 -0.00003 -0.00011 0.00016 0.00106 137 3PZ -0.00022 -0.00005 -0.00051 -0.00019 -0.00037 138 4XX -0.00003 -0.00002 -0.00008 -0.00006 -0.00011 139 4YY -0.00002 -0.00002 -0.00006 -0.00010 -0.00014 140 4ZZ -0.00001 -0.00002 0.00000 -0.00006 -0.00016 141 4XY 0.00001 0.00000 -0.00004 0.00002 0.00008 142 4XZ 0.00002 -0.00002 0.00002 -0.00005 -0.00005 143 4YZ 0.00000 0.00000 0.00002 0.00001 -0.00008 144 14 C 1S 0.00001 -0.00001 -0.00005 -0.00010 0.00017 145 2S 0.00001 -0.00007 -0.00012 -0.00020 0.00046 146 2PX 0.00005 0.00001 -0.00010 -0.00012 0.00015 147 2PY 0.00000 0.00003 0.00004 0.00004 0.00004 148 2PZ -0.00003 -0.00002 0.00000 0.00015 -0.00026 149 3S -0.00012 0.00038 0.00102 0.00002 -0.00081 150 3PX -0.00018 0.00008 0.00031 0.00055 -0.00164 151 3PY 0.00009 0.00003 0.00011 -0.00016 0.00106 152 3PZ 0.00022 -0.00006 -0.00051 -0.00019 0.00037 153 4XX 0.00003 -0.00002 -0.00008 -0.00006 0.00011 154 4YY 0.00001 -0.00002 -0.00006 -0.00010 0.00014 155 4ZZ 0.00001 -0.00002 0.00000 -0.00006 0.00016 156 4XY 0.00001 0.00000 0.00004 -0.00002 0.00008 157 4XZ -0.00003 -0.00002 0.00002 -0.00005 0.00005 158 4YZ 0.00000 0.00000 -0.00002 -0.00001 -0.00008 159 15 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 160 2S 0.00002 0.00004 0.00020 -0.00023 0.00056 161 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 162 2PY -0.00001 0.00000 -0.00004 0.00006 -0.00005 163 2PZ 0.00001 0.00001 0.00003 -0.00001 0.00025 164 3S 0.00048 0.00011 -0.00126 0.00329 -0.00682 165 3PX -0.00015 -0.00026 -0.00031 0.00184 -0.00257 166 3PY -0.00019 -0.00002 0.00080 -0.00067 0.00225 167 3PZ 0.00002 -0.00026 -0.00064 -0.00045 0.00021 168 4XX 0.00002 0.00000 0.00002 -0.00023 0.00014 169 4YY 0.00002 0.00002 0.00003 -0.00012 0.00023 170 4ZZ 0.00001 0.00002 0.00004 -0.00023 0.00025 171 4XY 0.00002 0.00003 0.00003 -0.00002 0.00006 172 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00006 173 4YZ -0.00001 0.00000 0.00002 -0.00003 0.00001 174 16 H 1S -0.00002 0.00001 0.00004 0.00001 0.00001 175 2S -0.00017 -0.00004 0.00018 0.00000 0.00004 176 17 H 1S 0.00002 0.00001 0.00004 0.00001 -0.00001 177 2S 0.00017 -0.00004 0.00018 0.00000 -0.00004 178 18 H 1S -0.00001 0.00001 0.00000 -0.00014 -0.00010 179 2S -0.00004 0.00002 -0.00026 0.00016 0.00019 180 19 H 1S 0.00003 -0.00002 0.00000 0.00003 0.00009 181 2S 0.00013 -0.00001 0.00017 0.00048 0.00100 182 20 H 1S -0.00003 -0.00001 0.00000 0.00003 -0.00009 183 2S -0.00013 -0.00001 0.00017 0.00048 -0.00100 184 21 H 1S 0.00001 0.00001 0.00000 -0.00014 0.00010 185 2S 0.00004 0.00001 -0.00026 0.00016 -0.00019 186 22 H 1S 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0.00000 0.00003 180 19 H 1S 0.00004 0.00000 0.00002 0.00000 0.00000 181 2S 0.00023 -0.00002 0.00008 0.00000 0.00009 182 20 H 1S 0.00136 0.00277 0.00066 0.00000 -0.00014 183 2S 0.00031 0.00062 0.00013 0.00014 -0.00251 184 21 H 1S 0.00000 0.00000 0.00005 -0.00180 0.02859 185 2S 0.00000 0.00000 0.00015 -0.00126 0.01167 186 22 H 1S 0.00163 0.00209 0.00044 0.00000 -0.00013 187 2S 0.00036 0.00050 0.00008 0.00016 -0.00282 188 23 H 1S 0.00005 0.00000 0.00001 0.00000 0.00000 189 2S 0.00024 -0.00001 0.00005 0.00000 0.00008 161 162 163 164 165 161 2PX 0.38956 162 2PY 0.00000 0.41078 163 2PZ 0.00000 0.00000 0.38512 164 3S 0.00000 0.00000 0.00000 0.37838 165 3PX 0.09082 0.00000 0.00000 0.00000 0.07328 166 3PY 0.00000 0.09050 0.00000 0.00000 0.00000 167 3PZ 0.00000 0.00000 0.09718 0.00000 0.00000 168 4XX 0.00000 0.00000 0.00000 -0.00405 0.00000 169 4YY 0.00000 0.00000 0.00000 0.00227 0.00000 170 4ZZ 0.00000 0.00000 0.00000 -0.00481 0.00000 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00038 0.00000 -0.00010 -0.00267 -0.00306 175 2S -0.00682 0.00001 -0.00198 -0.00980 -0.01162 176 17 H 1S 0.00000 0.00000 0.00000 0.00008 0.00015 177 2S 0.00025 0.00017 0.00008 0.00125 0.00184 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00008 0.00000 0.00020 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00001 -0.00003 181 2S 0.00001 0.00014 0.00016 0.00036 -0.00009 182 20 H 1S -0.00007 0.00000 -0.00041 -0.00181 0.00006 183 2S -0.00117 -0.00002 -0.00596 -0.00648 -0.00098 184 21 H 1S 0.00005 0.09912 0.00004 0.04019 0.00006 185 2S 0.00006 0.06378 0.00006 0.02262 0.00006 186 22 H 1S -0.00011 0.00000 -0.00036 -0.00123 0.00007 187 2S -0.00274 -0.00003 -0.00481 -0.00921 -0.00259 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 189 2S 0.00006 0.00012 0.00012 0.00020 0.00001 166 167 168 169 170 166 3PY 0.08221 167 3PZ 0.00000 0.08420 168 4XX 0.00000 0.00000 0.00139 169 4YY 0.00000 0.00000 -0.00022 0.00185 170 4ZZ 0.00000 0.00000 -0.00001 -0.00024 0.00144 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00001 -0.00071 0.00003 0.00000 0.00001 175 2S -0.00001 -0.00320 0.00022 -0.00021 0.00020 176 17 H 1S 0.00004 0.00004 0.00000 0.00000 0.00000 177 2S 0.00093 0.00059 0.00001 -0.00002 0.00000 178 18 H 1S -0.00006 0.00000 0.00000 0.00000 0.00000 179 2S -0.00026 0.00000 0.00000 0.00000 0.00000 180 19 H 1S -0.00008 0.00013 0.00000 0.00000 0.00000 181 2S -0.00001 0.00093 0.00000 -0.00001 0.00001 182 20 H 1S 0.00006 -0.00257 0.00000 0.00000 0.00006 183 2S 0.00010 -0.00928 0.00016 -0.00015 0.00020 184 21 H 1S 0.05107 0.00004 -0.00104 0.00772 -0.00109 185 2S 0.04846 0.00004 -0.00253 0.00694 -0.00278 186 22 H 1S 0.00007 -0.00310 0.00001 0.00000 0.00004 187 2S -0.00002 -0.00718 0.00028 -0.00011 0.00000 188 23 H 1S -0.00008 0.00014 0.00000 0.00000 0.00000 189 2S -0.00016 0.00105 0.00001 -0.00001 0.00000 171 172 173 174 175 171 4XY 0.00068 172 4XZ 0.00000 0.00116 173 4YZ 0.00000 0.00000 0.00068 174 16 H 1S 0.00000 0.00001 0.00000 0.21538 175 2S 0.00000 -0.00005 0.00000 0.11173 0.15412 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00081 177 2S 0.00000 0.00000 0.00000 -0.00081 -0.00496 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00000 0.00004 0.00000 0.00000 0.00002 183 2S 0.00000 0.00022 -0.00002 0.00003 0.00045 184 21 H 1S 0.00001 0.00000 0.00001 -0.00001 -0.00087 185 2S 0.00000 0.00000 0.00000 -0.00074 -0.00427 186 22 H 1S 0.00000 0.00006 0.00000 0.00000 0.00000 187 2S 0.00000 0.00027 -0.00002 0.00000 -0.00018 188 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 189 2S 0.00000 -0.00001 -0.00001 0.00000 0.00002 176 177 178 179 180 176 17 H 1S 0.21538 177 2S 0.11173 0.15412 178 18 H 1S -0.00001 -0.00087 0.21819 179 2S -0.00074 -0.00427 0.11516 0.16159 180 19 H 1S 0.00000 0.00002 -0.00001 -0.00037 0.21534 181 2S 0.00003 0.00045 -0.00044 -0.00157 0.11192 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 183 2S 0.00000 0.00000 0.00000 -0.00014 -0.00165 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 -0.00013 0.00035 188 23 H 1S 0.00000 0.00000 -0.00001 -0.00028 -0.00050 189 2S 0.00000 -0.00018 -0.00033 -0.00059 -0.00744 181 182 183 184 185 181 2S 0.15203 182 20 H 1S -0.00165 0.21534 183 2S -0.00732 0.11192 0.15203 184 21 H 1S 0.00000 -0.00001 -0.00044 0.21819 185 2S -0.00014 -0.00037 -0.00157 0.11516 0.16159 186 22 H 1S 0.00036 -0.00050 -0.00735 -0.00001 -0.00028 187 2S 0.00345 -0.00744 -0.02040 -0.00033 -0.00059 188 23 H 1S -0.00735 0.00000 0.00036 0.00000 0.00000 189 2S -0.02040 0.00035 0.00345 0.00000 -0.00013 186 187 188 189 186 22 H 1S 0.21466 187 2S 0.10880 0.15501 188 23 H 1S -0.00003 -0.00143 0.21466 189 2S -0.00143 -0.00710 0.10880 0.15501 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70804 3 2PX 0.72340 4 2PY 0.54088 5 2PZ 0.72453 6 3S 0.44539 7 3PX 0.23825 8 3PY 0.10383 9 3PZ 0.23919 10 4XX 0.01351 11 4YY 0.00486 12 4ZZ 0.01365 13 4XY 0.01898 14 4XZ 0.00674 15 4YZ 0.02047 16 2 C 1S 1.99264 17 2S 0.69815 18 2PX 0.60438 19 2PY 0.70705 20 2PZ 0.71233 21 3S 0.48228 22 3PX 0.13474 23 3PY 0.23681 24 3PZ 0.25907 25 4XX 0.00560 26 4YY -0.00070 27 4ZZ 0.00763 28 4XY 0.01050 29 4XZ 0.01486 30 4YZ 0.00797 31 3 C 1S 1.99264 32 2S 0.69815 33 2PX 0.60438 34 2PY 0.70705 35 2PZ 0.71233 36 3S 0.48228 37 3PX 0.13475 38 3PY 0.23681 39 3PZ 0.25907 40 4XX 0.00560 41 4YY -0.00070 42 4ZZ 0.00763 43 4XY 0.01050 44 4XZ 0.01486 45 4YZ 0.00797 46 4 H 1S 0.54351 47 2S 0.33701 48 5 H 1S 0.53953 49 2S 0.31925 50 6 H 1S 0.53953 51 2S 0.31925 52 7 H 1S 0.54159 53 2S 0.31470 54 8 O 1S 1.99233 55 2S 0.89296 56 2PX 0.89247 57 2PY 0.95956 58 2PZ 1.06569 59 3S 1.01998 60 3PX 0.48929 61 3PY 0.56353 62 3PZ 0.62281 63 4XX 0.00515 64 4YY -0.00267 65 4ZZ -0.00986 66 4XY 0.00757 67 4XZ 0.00338 68 4YZ 0.00547 69 9 O 1S 1.99233 70 2S 0.89296 71 2PX 0.89247 72 2PY 0.95956 73 2PZ 1.06569 74 3S 1.01998 75 3PX 0.48929 76 3PY 0.56353 77 3PZ 0.62281 78 4XX 0.00515 79 4YY -0.00267 80 4ZZ -0.00986 81 4XY 0.00757 82 4XZ 0.00338 83 4YZ 0.00547 84 10 C 1S 1.99207 85 2S 0.70481 86 2PX 0.68837 87 2PY 0.76738 88 2PZ 0.60141 89 3S 0.52879 90 3PX 0.24977 91 3PY 0.19742 92 3PZ 0.37926 93 4XX 0.00056 94 4YY 0.00282 95 4ZZ -0.01856 96 4XY 0.01249 97 4XZ 0.00419 98 4YZ 0.00741 99 11 C 1S 1.99207 100 2S 0.70481 101 2PX 0.68837 102 2PY 0.76738 103 2PZ 0.60141 104 3S 0.52879 105 3PX 0.24977 106 3PY 0.19742 107 3PZ 0.37926 108 4XX 0.00056 109 4YY 0.00282 110 4ZZ -0.01856 111 4XY 0.01249 112 4XZ 0.00419 113 4YZ 0.00741 114 12 C 1S 1.99295 115 2S 0.68124 116 2PX 0.68961 117 2PY 0.72281 118 2PZ 0.68573 119 3S 0.59377 120 3PX 0.22731 121 3PY 0.29307 122 3PZ 0.23823 123 4XX -0.00487 124 4YY 0.01098 125 4ZZ -0.00444 126 4XY 0.00600 127 4XZ 0.01053 128 4YZ 0.00589 129 13 C 1S 1.99223 130 2S 0.68035 131 2PX 0.72683 132 2PY 0.68418 133 2PZ 0.68604 134 3S 0.59557 135 3PX 0.33935 136 3PY 0.27163 137 3PZ 0.27918 138 4XX 0.00595 139 4YY -0.00232 140 4ZZ -0.00199 141 4XY 0.00707 142 4XZ 0.00963 143 4YZ 0.00715 144 14 C 1S 1.99223 145 2S 0.68035 146 2PX 0.72682 147 2PY 0.68418 148 2PZ 0.68604 149 3S 0.59557 150 3PX 0.33935 151 3PY 0.27163 152 3PZ 0.27918 153 4XX 0.00595 154 4YY -0.00232 155 4ZZ -0.00199 156 4XY 0.00707 157 4XZ 0.00963 158 4YZ 0.00715 159 15 C 1S 1.99295 160 2S 0.68124 161 2PX 0.68961 162 2PY 0.72281 163 2PZ 0.68573 164 3S 0.59377 165 3PX 0.22731 166 3PY 0.29307 167 3PZ 0.23823 168 4XX -0.00487 169 4YY 0.01098 170 4ZZ -0.00444 171 4XY 0.00600 172 4XZ 0.01053 173 4YZ 0.00589 174 16 H 1S 0.53036 175 2S 0.33891 176 17 H 1S 0.53036 177 2S 0.33891 178 18 H 1S 0.53498 179 2S 0.33522 180 19 H 1S 0.53167 181 2S 0.32674 182 20 H 1S 0.53167 183 2S 0.32674 184 21 H 1S 0.53498 185 2S 0.33522 186 22 H 1S 0.53027 187 2S 0.31902 188 23 H 1S 0.53027 189 2S 0.31902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.641963 -0.057772 -0.057772 0.352789 0.005694 0.005694 2 C -0.057772 4.895963 0.330848 0.002012 0.375349 -0.036497 3 C -0.057772 0.330848 4.895964 0.002012 -0.036497 0.375349 4 H 0.352789 0.002012 0.002012 0.701781 -0.000608 -0.000608 5 H 0.005694 0.375349 -0.036497 -0.000608 0.615009 -0.006016 6 H 0.005694 -0.036497 0.375349 -0.000608 -0.006016 0.615009 7 H 0.373222 0.002830 0.002830 -0.073482 0.000248 0.000248 8 O 0.264207 -0.032038 0.227048 -0.053405 0.002697 -0.042461 9 O 0.264208 0.227048 -0.032038 -0.053405 -0.042461 0.002697 10 C -0.000127 -0.033693 -0.017402 -0.000110 0.002431 0.001584 11 C -0.000127 -0.017402 -0.033693 -0.000110 0.001584 0.002431 12 C 0.001076 -0.048201 0.347116 0.002675 0.003266 -0.063393 13 C 0.000601 -0.024581 -0.025786 -0.001133 0.000110 0.006121 14 C 0.000601 -0.025786 -0.024581 -0.001133 0.006121 0.000110 15 C 0.001076 0.347116 -0.048201 0.002675 -0.063394 0.003266 16 H 0.000001 0.002220 0.000008 0.000000 0.000333 0.000010 17 H 0.000001 0.000008 0.002220 0.000000 0.000010 0.000333 18 H -0.000360 0.005517 -0.036973 0.000073 -0.000168 -0.004994 19 H 0.000015 0.000201 0.004510 0.000022 0.000008 -0.000159 20 H 0.000015 0.004510 0.000201 0.000022 -0.000159 0.000008 21 H -0.000360 -0.036973 0.005517 0.000073 -0.004994 -0.000168 22 H -0.000480 -0.009895 0.002526 0.000190 0.000255 -0.000040 23 H -0.000480 0.002526 -0.009895 0.000190 -0.000040 0.000255 7 8 9 10 11 12 1 C 0.373222 0.264207 0.264208 -0.000127 -0.000127 0.001076 2 C 0.002830 -0.032038 0.227048 -0.033693 -0.017402 -0.048201 3 C 0.002830 0.227048 -0.032038 -0.017402 -0.033693 0.347116 4 H -0.073482 -0.053405 -0.053405 -0.000110 -0.000110 0.002675 5 H 0.000248 0.002697 -0.042461 0.002431 0.001584 0.003266 6 H 0.000248 -0.042461 0.002697 0.001584 0.002431 -0.063393 7 H 0.617889 -0.033600 -0.033600 0.000015 0.000015 -0.000426 8 O -0.033600 8.257474 -0.048507 0.000846 0.002474 -0.045177 9 O -0.033600 -0.048507 8.257472 0.002474 0.000846 -0.001098 10 C 0.000015 0.000846 0.002474 4.978396 0.654522 -0.051474 11 C 0.000015 0.002474 0.000846 0.654522 4.978395 0.345817 12 C -0.000426 -0.045177 -0.001098 -0.051474 0.345817 5.070548 13 C 0.000148 -0.001634 0.000883 -0.033367 -0.025714 0.345633 14 C 0.000148 0.000883 -0.001634 -0.025714 -0.033367 -0.039856 15 C -0.000426 -0.001098 -0.045177 0.345816 -0.051474 0.009581 16 H 0.000000 0.000003 -0.000051 0.366283 -0.047069 0.005506 17 H 0.000000 -0.000051 0.000003 -0.047069 0.366283 -0.041981 18 H -0.000002 0.000839 -0.000074 0.006776 -0.035311 0.370090 19 H -0.000002 0.000158 -0.000019 0.002125 -0.004798 -0.030500 20 H -0.000002 -0.000019 0.000158 -0.004798 0.002125 0.001613 21 H -0.000002 -0.000074 0.000839 -0.035311 0.006776 -0.000011 22 H 0.000119 -0.000389 0.009463 0.005132 0.000880 0.001503 23 H 0.000119 0.009463 -0.000389 0.000880 0.005132 -0.033509 13 14 15 16 17 18 1 C 0.000601 0.000601 0.001076 0.000001 0.000001 -0.000360 2 C -0.024581 -0.025786 0.347116 0.002220 0.000008 0.005517 3 C -0.025786 -0.024581 -0.048201 0.000008 0.002220 -0.036973 4 H -0.001133 -0.001133 0.002675 0.000000 0.000000 0.000073 5 H 0.000110 0.006121 -0.063394 0.000333 0.000010 -0.000168 6 H 0.006121 0.000110 0.003266 0.000010 0.000333 -0.004994 7 H 0.000148 0.000148 -0.000426 0.000000 0.000000 -0.000002 8 O -0.001634 0.000883 -0.001098 0.000003 -0.000051 0.000839 9 O 0.000883 -0.001634 -0.045177 -0.000051 0.000003 -0.000074 10 C -0.033367 -0.025714 0.345816 0.366283 -0.047069 0.006776 11 C -0.025714 -0.033367 -0.051474 -0.047069 0.366283 -0.035311 12 C 0.345633 -0.039856 0.009581 0.005506 -0.041981 0.370090 13 C 5.086300 0.357692 -0.039856 -0.000176 0.003483 -0.040577 14 C 0.357692 5.086300 0.345633 0.003483 -0.000176 0.005162 15 C -0.039856 0.345633 5.070548 -0.041981 0.005506 -0.000011 16 H -0.000176 0.003483 -0.041981 0.592960 -0.006582 -0.000131 17 H 0.003483 -0.000176 0.005506 -0.006582 0.592960 -0.005881 18 H -0.040577 0.005162 -0.000011 -0.000131 -0.005881 0.610101 19 H 0.368588 -0.030335 0.001613 -0.000003 0.000493 -0.002393 20 H -0.030335 0.368588 -0.030500 0.000493 -0.000003 -0.000145 21 H 0.005162 -0.040577 0.370090 -0.005881 -0.000131 0.000000 22 H -0.032809 0.362107 -0.033509 -0.000181 0.000019 -0.000134 23 H 0.362107 -0.032808 0.001503 0.000019 -0.000181 -0.001200 19 20 21 22 23 1 C 0.000015 0.000015 -0.000360 -0.000480 -0.000480 2 C 0.000201 0.004510 -0.036973 -0.009895 0.002526 3 C 0.004510 0.000201 0.005517 0.002526 -0.009895 4 H 0.000022 0.000022 0.000073 0.000190 0.000190 5 H 0.000008 -0.000159 -0.004994 0.000255 -0.000040 6 H -0.000159 0.000008 -0.000168 -0.000040 0.000255 7 H -0.000002 -0.000002 -0.000002 0.000119 0.000119 8 O 0.000158 -0.000019 -0.000074 -0.000389 0.009463 9 O -0.000019 0.000158 0.000839 0.009463 -0.000389 10 C 0.002125 -0.004798 -0.035311 0.005132 0.000880 11 C -0.004798 0.002125 0.006776 0.000880 0.005132 12 C -0.030500 0.001613 -0.000011 0.001503 -0.033509 13 C 0.368588 -0.030335 0.005162 -0.032809 0.362107 14 C -0.030335 0.368588 -0.040577 0.362107 -0.032808 15 C 0.001613 -0.030500 0.370090 -0.033509 0.001503 16 H -0.000003 0.000493 -0.005881 -0.000181 0.000019 17 H 0.000493 -0.000003 -0.000131 0.000019 -0.000181 18 H -0.002393 -0.000145 0.000000 -0.000134 -0.001200 19 H 0.591211 -0.010652 -0.000145 0.004162 -0.035696 20 H -0.010652 0.591211 -0.002393 -0.035696 0.004162 21 H -0.000145 -0.002393 0.610101 -0.001200 -0.000134 22 H 0.004162 -0.035696 -0.001200 0.587262 -0.009996 23 H -0.035696 0.004162 -0.000134 -0.009996 0.587262 Mulliken charges: 1 1 C 0.206314 2 C 0.126688 3 C 0.126687 4 H 0.119481 5 H 0.141225 6 H 0.141225 7 H 0.143710 8 O -0.507638 9 O -0.507637 10 C -0.118214 11 C -0.118214 12 C -0.148797 13 C -0.280860 14 C -0.280860 15 C -0.148797 16 H 0.130734 17 H 0.130734 18 H 0.129801 19 H 0.141595 20 H 0.141596 21 H 0.129801 22 H 0.150712 23 H 0.150712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.469505 2 C 0.267913 3 C 0.267913 8 O -0.507638 9 O -0.507637 10 C 0.012520 11 C 0.012521 12 C -0.018996 13 C 0.011448 14 C 0.011447 15 C -0.018996 APT charges: 1 1 C 0.841406 2 C 0.439905 3 C 0.439904 4 H -0.105721 5 H -0.066550 6 H -0.066551 7 H -0.075985 8 O -0.690646 9 O -0.690646 10 C -0.029106 11 C -0.029106 12 C 0.045597 13 C 0.072401 14 C 0.072401 15 C 0.045596 16 H 0.006839 17 H 0.006839 18 H -0.046242 19 H -0.039032 20 H -0.039032 21 H -0.046242 22 H -0.023015 23 H -0.023015 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.659700 2 C 0.373355 3 C 0.373354 8 O -0.690646 9 O -0.690646 10 C -0.022268 11 C -0.022267 12 C -0.000645 13 C 0.010354 14 C 0.010354 15 C -0.000646 Electronic spatial extent (au): = 1323.8331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= 0.0000 Z= 0.1070 Tot= 1.3997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4598 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4211 YY= -1.7994 ZZ= 1.3783 XY= 0.0000 XZ= 2.2498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0225 YYY= 0.0001 ZZZ= -2.8512 XYY= -8.7965 XXY= 0.0000 XXZ= 1.5949 XZZ= 5.9706 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6944 YYYY= -446.1383 ZZZZ= -383.2121 XXXY= -0.0002 XXXZ= 18.3465 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7475 ZZZY= 0.0001 XXYY= -234.1622 XXZZ= -209.6005 YYZZ= -135.8000 XXYZ= 0.0000 YYXZ= 4.0965 ZZXY= 0.0000 N-N= 6.768656518300D+02 E-N=-2.518923517891D+03 KE= 4.960157527257D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151831 29.025953 2 O -19.151827 29.025933 3 O -10.276277 15.888567 4 O -10.237983 15.886701 5 O -10.237799 15.895173 6 O -10.192159 15.895091 7 O -10.192131 15.885741 8 O -10.185320 15.874786 9 O -10.184478 15.888910 10 O -10.182571 15.882785 11 O -10.182389 15.889138 12 O -1.082180 2.272904 13 O -0.991858 2.736007 14 O -0.862673 1.369833 15 O -0.752367 1.586286 16 O -0.749562 1.504887 17 O -0.741182 1.507963 18 O -0.641570 1.710406 19 O -0.618471 1.581064 20 O -0.592237 1.505138 21 O -0.587800 1.480912 22 O -0.527941 1.019408 23 O -0.509547 1.090733 24 O -0.497701 1.537377 25 O -0.485262 1.473039 26 O -0.448348 1.147940 27 O -0.437964 1.530526 28 O -0.433314 1.390931 29 O -0.405296 1.380802 30 O -0.405045 1.341065 31 O -0.394953 1.177186 32 O -0.386049 1.201119 33 O -0.376009 1.489382 34 O -0.351925 1.595994 35 O -0.335971 2.232328 36 O -0.323677 1.652716 37 O -0.307108 1.458550 38 O -0.299960 1.564029 39 O -0.262197 2.081976 40 O -0.261261 1.597135 41 O -0.237735 1.751464 42 V 0.012001 1.420131 43 V 0.081308 0.928635 44 V 0.101525 1.057235 45 V 0.109085 0.991361 46 V 0.130886 1.874978 47 V 0.135916 1.155908 48 V 0.140623 1.546449 49 V 0.144995 1.066045 50 V 0.154699 1.194901 51 V 0.171914 1.351373 52 V 0.173280 1.563185 53 V 0.176101 1.276548 54 V 0.202035 1.723174 55 V 0.205304 1.205819 56 V 0.210667 1.601288 57 V 0.220244 1.666766 58 V 0.223653 1.690851 59 V 0.227627 1.186325 60 V 0.239906 1.564311 61 V 0.246745 1.897526 62 V 0.255221 1.660891 63 V 0.280589 1.671456 64 V 0.317097 2.495806 65 V 0.345306 1.893891 66 V 0.398421 2.188070 67 V 0.422391 2.115042 68 V 0.487673 1.683419 69 V 0.500292 1.874988 70 V 0.516241 1.797110 71 V 0.538632 1.935792 72 V 0.552039 2.649892 73 V 0.555047 2.022791 74 V 0.564200 2.301581 75 V 0.595793 2.315350 76 V 0.595977 2.435890 77 V 0.611269 2.342548 78 V 0.622505 2.207559 79 V 0.635243 2.521465 80 V 0.640669 2.283234 81 V 0.667165 2.358620 82 V 0.675206 2.460639 83 V 0.678650 2.701704 84 V 0.710876 2.371464 85 V 0.711420 2.257604 86 V 0.768238 2.206849 87 V 0.784684 2.153918 88 V 0.807886 2.693038 89 V 0.810954 2.249250 90 V 0.825024 2.395163 91 V 0.831578 2.609379 92 V 0.845348 2.784480 93 V 0.848273 2.792936 94 V 0.852546 2.492531 95 V 0.864612 2.688590 96 V 0.867537 2.607175 97 V 0.880279 2.586379 98 V 0.899000 2.533279 99 V 0.916036 2.689563 100 V 0.920730 2.403191 101 V 0.933709 2.518227 102 V 0.940891 2.862076 103 V 0.948590 2.797676 104 V 0.963654 2.540169 105 V 1.026824 2.599964 106 V 1.032056 2.802271 107 V 1.087935 2.312706 108 V 1.106550 2.872545 109 V 1.112243 3.112485 110 V 1.160048 2.386150 111 V 1.174793 2.557223 112 V 1.198248 2.562492 113 V 1.213515 2.288458 114 V 1.256048 2.482534 115 V 1.304691 2.609017 116 V 1.330204 2.550717 117 V 1.373055 2.938935 118 V 1.392208 2.868381 119 V 1.485235 2.626409 120 V 1.488909 2.678649 121 V 1.532445 2.725638 122 V 1.583313 2.743488 123 V 1.608994 2.758659 124 V 1.626639 2.900419 125 V 1.638737 2.834853 126 V 1.671435 2.897496 127 V 1.699201 2.985529 128 V 1.712287 3.009318 129 V 1.743284 2.988665 130 V 1.766139 3.038811 131 V 1.771460 3.106090 132 V 1.781175 3.047472 133 V 1.835460 3.347833 134 V 1.837234 3.057166 135 V 1.871273 3.326240 136 V 1.905990 3.274546 137 V 1.925468 3.387348 138 V 1.932740 3.290489 139 V 1.997074 3.524965 140 V 2.011354 3.877177 141 V 2.014800 3.693331 142 V 2.021784 3.390630 143 V 2.051475 3.637632 144 V 2.056798 3.502482 145 V 2.072633 3.515841 146 V 2.096435 3.527802 147 V 2.124975 3.542155 148 V 2.129598 3.629515 149 V 2.187380 3.452645 150 V 2.210561 3.741691 151 V 2.216165 3.874017 152 V 2.244084 3.805977 153 V 2.263054 3.674964 154 V 2.310618 3.759562 155 V 2.366546 3.767897 156 V 2.373211 3.814511 157 V 2.391229 3.785352 158 V 2.412334 3.733810 159 V 2.441145 4.009336 160 V 2.463032 3.895639 161 V 2.468383 3.929066 162 V 2.488340 3.944730 163 V 2.544568 3.988170 164 V 2.572867 4.036110 165 V 2.623860 4.313210 166 V 2.669988 4.162920 167 V 2.676458 4.200248 168 V 2.695469 4.183635 169 V 2.706657 4.236215 170 V 2.726969 4.238462 171 V 2.777135 4.474571 172 V 2.821744 4.340479 173 V 2.825683 4.374269 174 V 2.868958 4.647960 175 V 2.898676 4.626147 176 V 2.926774 4.663693 177 V 2.990725 4.591571 178 V 3.155954 5.126538 179 V 4.018667 10.853961 180 V 4.174556 10.154311 181 V 4.213960 10.609866 182 V 4.268065 10.215047 183 V 4.274132 10.388657 184 V 4.414558 10.638119 185 V 4.428032 10.558994 186 V 4.560062 10.554821 187 V 4.564672 10.637065 188 V 4.712800 11.132481 189 V 5.031565 12.107950 Total kinetic energy from orbitals= 4.960157527257D+02 Exact polarizability: 96.227 0.000 87.399 6.489 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 10.746 0.000 114.202 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1021 -1.7772 -0.0006 0.0006 0.0008 6.7200 Low frequencies --- 109.3011 159.6016 236.6417 Diagonal vibrational polarizability: 12.0954738 3.4685798 9.7946416 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 -- 109.2993 159.5996 236.6410 Red. masses -- 5.2673 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0515 7.8246 4.4606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 2 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 3 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 4 1 0.00 0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 5 1 -0.20 -0.09 -0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 6 1 0.20 -0.09 0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 7 1 0.00 0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 8 8 -0.06 0.04 0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 9 8 0.06 0.04 -0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 10 6 0.02 0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.05 11 6 -0.02 0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.05 12 6 -0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 13 6 -0.08 -0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 14 6 0.08 -0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 15 6 0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 16 1 0.04 0.14 0.11 0.00 0.00 0.06 -0.16 0.00 0.21 17 1 -0.04 0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 0.21 18 1 -0.12 -0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 19 1 -0.14 -0.10 -0.11 0.03 0.01 0.00 0.30 0.01 0.02 20 1 0.14 -0.10 0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 21 1 0.12 -0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 22 1 0.13 -0.25 0.04 0.03 0.01 0.01 0.28 0.01 -0.28 23 1 -0.13 -0.25 -0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 4 5 6 A A A Frequencies -- 250.4015 349.9555 366.8612 Red. masses -- 1.8141 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0722 1.3645 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 2 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 3 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 4 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 5 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 6 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 7 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 8 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 9 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 10 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 11 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 12 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 13 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 14 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 15 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 16 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 17 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 18 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 19 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 20 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 21 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 22 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 23 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 7 8 9 A A A Frequencies -- 397.2785 489.1158 584.4436 Red. masses -- 4.5427 4.1549 4.1200 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4111 1.9172 0.3600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 0.06 0.00 2 6 0.09 0.09 -0.04 0.02 0.00 0.11 0.09 -0.03 0.00 3 6 -0.09 0.09 0.04 0.02 0.00 0.11 -0.09 -0.03 0.00 4 1 0.00 0.01 0.00 0.02 0.00 0.05 0.00 0.02 0.00 5 1 0.18 0.07 -0.06 0.03 -0.03 0.10 0.10 -0.04 0.00 6 1 -0.18 0.07 0.06 0.03 0.03 0.10 -0.10 -0.04 0.00 7 1 0.00 -0.05 0.00 0.15 0.00 0.16 0.00 -0.04 0.00 8 8 -0.08 0.09 -0.04 0.17 0.01 -0.04 -0.06 0.10 -0.05 9 8 0.08 0.09 0.04 0.17 -0.01 -0.04 0.06 0.10 0.05 10 6 0.14 -0.02 -0.21 -0.20 0.00 -0.08 0.09 -0.13 0.18 11 6 -0.14 -0.02 0.21 -0.20 0.00 -0.08 -0.09 -0.13 -0.18 12 6 -0.10 -0.04 0.10 -0.17 0.02 0.00 -0.19 -0.09 -0.02 13 6 -0.03 -0.16 0.09 0.04 0.00 -0.01 -0.03 0.09 -0.03 14 6 0.03 -0.16 -0.09 0.04 0.00 -0.01 0.03 0.09 0.03 15 6 0.10 -0.04 -0.10 -0.17 -0.02 0.00 0.19 -0.09 0.02 16 1 0.26 0.01 -0.41 -0.13 0.04 -0.16 0.13 0.04 0.35 17 1 -0.26 0.01 0.41 -0.13 -0.04 -0.16 -0.13 0.04 -0.35 18 1 -0.02 -0.04 -0.05 -0.22 0.03 0.00 -0.09 -0.10 0.12 19 1 -0.02 -0.09 0.15 0.23 -0.03 0.24 0.14 0.10 0.23 20 1 0.02 -0.09 -0.15 0.23 0.03 0.24 -0.14 0.10 -0.23 21 1 0.02 -0.04 0.05 -0.22 -0.03 0.00 0.09 -0.10 -0.12 22 1 0.01 -0.17 -0.05 0.19 -0.02 -0.29 -0.10 0.10 0.28 23 1 -0.01 -0.17 0.05 0.19 0.02 -0.29 0.10 0.10 -0.28 10 11 12 A A A Frequencies -- 621.1114 638.8540 717.0275 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3722 4.0468 37.2625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 2 6 0.05 0.05 -0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 3 6 -0.05 0.05 0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 4 1 0.00 -0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 5 1 0.20 -0.07 -0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 6 1 -0.20 -0.07 0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 7 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 8 8 -0.04 0.02 -0.02 -0.02 0.00 0.03 0.01 0.01 0.01 9 8 0.04 0.02 0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 10 6 -0.16 0.06 0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 11 6 0.16 0.06 -0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 12 6 0.02 0.03 0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 13 6 0.01 -0.11 0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 14 6 -0.01 -0.11 -0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 15 6 -0.02 0.03 -0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 16 1 -0.31 -0.02 0.33 0.03 0.19 -0.13 0.30 -0.02 -0.60 17 1 0.31 -0.02 -0.33 0.03 -0.19 -0.13 0.30 0.02 -0.60 18 1 0.02 0.03 -0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 19 1 0.07 -0.09 0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 20 1 -0.07 -0.09 -0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 21 1 -0.02 0.03 0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 22 1 -0.07 -0.04 -0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 23 1 0.07 -0.04 0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 13 14 15 A A A Frequencies -- 743.9982 793.4611 797.3702 Red. masses -- 9.8956 5.1447 3.9113 Frc consts -- 3.2273 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 2 6 -0.12 -0.17 0.00 -0.02 0.20 -0.14 -0.03 -0.11 0.18 3 6 -0.12 0.17 0.00 0.02 0.20 0.14 -0.03 0.11 0.18 4 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 5 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 6 1 -0.03 0.05 0.05 0.00 0.16 0.18 -0.17 0.25 0.13 7 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 8 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 9 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 10 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 11 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 12 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 13 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 14 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 15 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 16 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 17 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 18 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 19 1 -0.02 0.00 -0.06 0.09 -0.05 0.19 -0.08 0.13 -0.28 20 1 -0.02 0.00 -0.06 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 21 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 22 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 23 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 16 17 18 A A A Frequencies -- 832.7675 835.2471 870.3117 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4249 4.5307 7.1573 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 0.03 0.00 0.02 2 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 -0.02 0.10 -0.06 3 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 -0.02 -0.10 -0.06 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 0.03 5 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 -0.01 0.28 0.02 6 1 0.01 0.08 0.00 -0.15 -0.24 0.17 -0.01 -0.28 0.02 7 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 8 8 0.01 0.00 0.00 -0.03 0.04 -0.03 0.02 0.02 0.01 9 8 0.01 0.00 0.00 0.03 0.04 0.03 0.02 -0.02 0.01 10 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 0.03 0.00 -0.03 11 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 0.03 0.00 -0.03 12 6 0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 0.02 0.10 13 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 0.03 0.13 -0.08 14 6 0.10 0.05 0.04 0.02 -0.01 0.18 0.03 -0.13 -0.08 15 6 0.02 0.05 -0.02 0.00 0.11 -0.03 -0.04 -0.02 0.10 16 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 -0.07 0.01 0.19 17 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 -0.07 -0.01 0.19 18 1 0.00 -0.05 -0.07 -0.03 0.11 0.13 -0.19 0.02 0.38 19 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 -0.10 0.31 -0.15 20 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 -0.10 -0.31 -0.15 21 1 0.00 0.05 -0.07 0.03 0.11 -0.13 -0.19 -0.02 0.38 22 1 -0.19 0.34 0.34 0.01 -0.16 0.32 -0.11 0.03 0.05 23 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 -0.11 -0.03 0.05 19 20 21 A A A Frequencies -- 952.4220 962.5356 964.1268 Red. masses -- 2.2592 2.4479 1.3996 Frc consts -- 1.2074 1.3362 0.7665 IR Inten -- 14.9584 0.2371 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 2 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 3 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 -0.02 -0.01 0.02 4 1 0.00 0.07 0.00 0.02 0.00 0.02 0.00 0.02 0.00 5 1 0.07 0.18 0.19 -0.02 0.02 0.01 0.04 -0.05 -0.03 6 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 -0.04 -0.05 0.03 7 1 0.00 0.26 0.00 0.04 0.00 0.03 0.00 0.00 0.00 8 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 0.01 0.00 0.00 9 8 0.01 -0.07 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 10 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 0.09 0.00 -0.07 11 6 0.07 -0.02 0.08 0.14 0.04 0.07 -0.09 0.00 0.07 12 6 -0.08 0.04 0.02 -0.13 0.11 -0.05 0.03 0.01 0.01 13 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 0.04 -0.01 -0.02 14 6 0.05 -0.01 -0.02 0.01 0.08 0.01 -0.04 -0.01 0.02 15 6 0.08 0.04 -0.02 -0.13 -0.11 -0.05 -0.03 0.01 -0.01 16 1 -0.35 -0.22 0.19 0.14 -0.05 0.10 -0.20 0.08 0.62 17 1 0.35 -0.22 -0.19 0.14 0.05 0.10 0.20 0.08 -0.62 18 1 -0.25 0.05 0.02 -0.41 0.12 -0.24 0.10 0.00 0.05 19 1 0.04 0.00 0.17 -0.09 0.07 -0.04 -0.05 -0.02 -0.15 20 1 -0.04 0.00 -0.17 -0.09 -0.07 -0.04 0.05 -0.02 0.15 21 1 0.25 0.05 -0.02 -0.41 -0.12 -0.24 -0.10 0.00 -0.05 22 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 0.03 -0.01 -0.12 23 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 -0.03 -0.01 0.12 22 23 24 A A A Frequencies -- 987.5925 999.4950 1025.1734 Red. masses -- 2.7320 4.8963 4.5443 Frc consts -- 1.5699 2.8819 2.8139 IR Inten -- 37.0462 16.5781 10.8240 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 2 6 0.09 -0.05 0.05 0.25 0.09 0.12 -0.14 -0.08 0.11 3 6 -0.09 -0.05 -0.05 0.25 -0.09 0.12 0.14 -0.08 -0.11 4 1 0.00 0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 5 1 0.27 -0.01 0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 6 1 -0.27 -0.01 -0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 7 1 0.00 0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 8 8 -0.03 -0.08 -0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 9 8 0.03 -0.08 0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 10 6 0.06 -0.02 0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 11 6 -0.06 -0.02 -0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 12 6 0.05 0.08 0.05 -0.03 0.01 -0.01 -0.04 0.25 0.01 13 6 0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 14 6 -0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 15 6 -0.05 0.08 -0.05 -0.03 -0.01 -0.01 0.04 0.25 -0.01 16 1 0.29 0.11 -0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 17 1 -0.29 0.11 0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 18 1 0.20 0.08 0.12 -0.29 0.01 0.03 -0.11 0.25 0.13 19 1 -0.08 -0.07 -0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 20 1 0.08 -0.07 0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 21 1 -0.20 0.08 -0.12 -0.29 -0.01 0.03 0.11 0.25 -0.13 22 1 0.04 -0.06 -0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 23 1 -0.04 -0.06 0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 25 26 27 A A A Frequencies -- 1029.8070 1052.1490 1066.6774 Red. masses -- 2.4747 2.1470 3.1890 Frc consts -- 1.5463 1.4003 2.1378 IR Inten -- 8.0650 1.0821 11.8183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 2 6 0.05 -0.10 -0.01 -0.07 0.05 0.07 0.16 0.05 0.07 3 6 0.05 0.10 -0.01 0.07 0.05 -0.07 -0.16 0.05 -0.07 4 1 -0.04 0.00 -0.01 0.00 -0.07 0.00 0.00 0.10 0.00 5 1 0.12 -0.41 -0.13 -0.09 0.17 0.12 -0.02 0.05 0.06 6 1 0.12 0.41 -0.13 0.09 0.17 -0.12 0.02 0.05 -0.06 7 1 0.02 0.00 0.04 0.00 0.01 0.00 0.00 0.06 0.00 8 8 -0.02 -0.02 -0.01 0.00 0.01 0.02 0.11 0.05 0.07 9 8 -0.02 0.02 -0.01 0.00 0.01 -0.02 -0.11 0.05 -0.07 10 6 0.04 -0.01 0.03 0.00 0.04 0.03 -0.04 -0.02 0.02 11 6 0.04 0.01 0.03 0.00 0.04 -0.03 0.04 -0.02 -0.02 12 6 -0.08 -0.05 -0.07 0.01 -0.05 0.16 -0.10 0.00 0.02 13 6 0.01 0.18 0.06 -0.02 -0.02 -0.07 0.12 0.00 -0.01 14 6 0.01 -0.18 0.06 0.02 -0.02 0.07 -0.12 0.00 0.01 15 6 -0.08 0.05 -0.07 -0.01 -0.05 -0.16 0.10 0.00 -0.02 16 1 -0.06 -0.20 -0.06 0.10 0.18 0.05 -0.09 -0.17 -0.10 17 1 -0.06 0.20 -0.06 -0.10 0.18 -0.05 0.09 -0.17 0.10 18 1 -0.04 -0.04 0.00 0.02 -0.06 0.54 -0.35 0.01 0.01 19 1 -0.01 0.36 0.14 0.01 -0.12 -0.09 -0.12 0.06 -0.33 20 1 -0.01 -0.36 0.14 -0.01 -0.12 0.09 0.12 0.06 0.33 21 1 -0.04 0.04 0.00 -0.02 -0.06 -0.54 0.35 0.01 -0.01 22 1 -0.03 -0.15 0.10 0.02 -0.11 0.14 0.07 -0.08 -0.30 23 1 -0.03 0.15 0.10 -0.02 -0.11 -0.14 -0.07 -0.08 0.30 28 29 30 A A A Frequencies -- 1092.5887 1117.5059 1138.1749 Red. masses -- 2.8447 2.7904 2.1704 Frc consts -- 2.0008 2.0531 1.6566 IR Inten -- 24.3491 12.6042 130.2501 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.19 2 6 0.11 -0.13 -0.06 -0.15 0.04 -0.12 0.08 0.04 0.02 3 6 0.11 0.13 -0.06 0.15 0.04 0.12 0.08 -0.04 0.02 4 1 -0.10 0.00 -0.03 0.00 -0.11 0.00 0.40 0.00 0.21 5 1 0.00 -0.18 -0.08 -0.13 0.22 -0.04 0.02 -0.27 -0.11 6 1 0.00 0.18 -0.08 0.13 0.22 0.04 0.02 0.27 -0.11 7 1 0.03 0.00 0.07 0.00 -0.04 0.00 -0.04 0.00 -0.24 8 8 -0.04 -0.02 0.00 -0.07 -0.04 -0.05 -0.09 -0.03 -0.09 9 8 -0.04 0.02 0.00 0.07 -0.04 0.05 -0.09 0.03 -0.09 10 6 0.01 0.01 -0.03 0.00 -0.03 0.01 -0.02 0.01 -0.01 11 6 0.01 -0.01 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 -0.01 12 6 -0.06 -0.03 0.16 -0.09 -0.01 0.01 0.02 -0.01 0.01 13 6 -0.02 -0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 -0.01 14 6 -0.02 0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 -0.01 15 6 -0.06 0.03 0.16 0.09 -0.01 -0.01 0.02 0.01 0.01 16 1 -0.18 -0.17 0.05 -0.03 -0.08 -0.01 0.13 0.27 0.08 17 1 -0.18 0.17 0.05 0.03 -0.08 0.01 0.13 -0.27 0.08 18 1 0.26 -0.04 0.24 -0.40 0.00 0.04 -0.29 -0.01 0.15 19 1 -0.02 0.11 0.08 -0.10 0.12 -0.27 0.02 -0.14 -0.07 20 1 -0.02 -0.11 0.08 0.10 0.12 0.27 0.02 0.14 -0.07 21 1 0.26 0.04 0.24 0.40 0.00 -0.04 -0.29 0.01 0.15 22 1 -0.04 0.34 -0.21 0.07 -0.09 -0.27 0.01 -0.06 0.06 23 1 -0.04 -0.34 -0.21 -0.07 -0.09 0.27 0.01 0.06 0.06 31 32 33 A A A Frequencies -- 1155.0894 1169.3503 1191.2096 Red. masses -- 1.2975 1.0812 2.0012 Frc consts -- 1.0200 0.8711 1.6731 IR Inten -- 26.5438 8.3650 111.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.09 0.01 0.00 -0.03 0.21 0.00 -0.04 2 6 -0.02 -0.04 -0.03 -0.02 0.01 0.00 0.05 0.05 0.03 3 6 -0.02 0.04 -0.03 -0.02 -0.01 0.00 0.05 -0.05 0.03 4 1 -0.29 0.00 -0.12 -0.09 0.00 -0.04 -0.49 0.00 -0.13 5 1 0.04 -0.23 -0.11 0.07 -0.23 -0.10 -0.07 0.18 0.08 6 1 0.04 0.23 -0.11 0.07 0.23 -0.10 -0.07 -0.18 0.08 7 1 0.11 0.00 0.26 0.04 0.00 0.09 0.36 0.00 0.62 8 8 0.02 0.01 0.04 0.01 0.01 0.01 -0.11 0.00 -0.02 9 8 0.02 -0.01 0.04 0.01 -0.01 0.01 -0.11 0.00 -0.02 10 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 11 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 12 6 -0.01 -0.02 0.03 0.01 0.02 -0.02 0.02 0.01 -0.02 13 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 15 6 -0.01 0.02 0.03 0.01 -0.02 -0.02 0.02 -0.01 -0.02 16 1 0.22 0.43 0.14 -0.16 -0.30 -0.08 -0.05 -0.10 -0.04 17 1 0.22 -0.43 0.14 -0.16 0.30 -0.08 -0.05 0.10 -0.04 18 1 -0.24 -0.02 0.02 -0.15 0.02 0.32 0.00 0.01 -0.09 19 1 0.00 -0.05 -0.04 -0.01 -0.34 -0.25 0.01 0.04 0.04 20 1 0.00 0.05 -0.04 -0.01 0.34 -0.25 0.01 -0.04 0.04 21 1 -0.24 0.02 0.02 -0.15 -0.02 0.32 0.00 -0.01 -0.09 22 1 0.01 -0.11 0.08 0.01 0.01 0.02 0.00 -0.04 0.04 23 1 0.01 0.11 0.08 0.01 -0.01 0.02 0.00 0.04 0.04 34 35 36 A A A Frequencies -- 1208.3866 1219.2563 1268.6863 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3834 0.0095 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 2 6 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 3 6 -0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 4 1 -0.06 0.00 -0.02 0.00 0.69 0.00 0.00 0.01 0.00 5 1 0.06 -0.05 -0.02 -0.02 0.07 0.03 -0.05 -0.15 -0.03 6 1 0.06 0.05 -0.02 0.02 0.07 -0.03 0.05 -0.15 0.03 7 1 0.03 0.00 0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 8 8 0.00 0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 10 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 11 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 0.01 0.01 12 6 0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 13 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 14 6 -0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 15 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 16 1 0.13 0.21 0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 17 1 0.13 -0.21 0.02 0.00 0.00 0.00 0.02 0.02 0.01 18 1 0.20 -0.03 0.31 0.00 0.00 0.04 0.34 -0.01 -0.06 19 1 -0.01 0.02 0.05 -0.01 -0.01 -0.01 -0.04 0.39 0.10 20 1 -0.01 -0.02 0.05 0.01 -0.01 0.01 0.04 0.39 -0.10 21 1 0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 -0.01 0.06 22 1 -0.02 0.40 -0.34 0.00 0.00 0.01 0.04 -0.40 0.13 23 1 -0.02 -0.40 -0.34 0.00 0.00 -0.01 -0.04 -0.40 -0.13 37 38 39 A A A Frequencies -- 1289.1726 1303.4479 1326.1221 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0147 0.5971 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 2 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 -0.01 -0.03 -0.02 3 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 0.01 -0.03 0.02 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 5 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 0.33 0.26 0.09 6 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 -0.33 0.26 -0.09 7 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 8 8 0.01 0.02 0.02 0.00 0.00 0.00 0.02 0.02 0.02 9 8 0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 0.02 -0.02 10 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 0.02 -0.03 0.00 11 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 12 6 0.11 0.02 0.02 -0.02 0.00 0.11 0.08 0.01 0.01 13 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 0.01 0.01 -0.01 14 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 -0.01 0.01 0.01 15 6 0.11 -0.02 0.02 0.02 0.00 -0.11 -0.08 0.01 -0.01 16 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 0.11 0.13 0.05 17 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 -0.11 0.13 -0.05 18 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 -0.33 0.02 -0.14 19 1 0.03 0.30 0.31 0.03 0.10 0.05 0.00 0.21 0.11 20 1 0.03 -0.30 0.31 -0.03 0.10 -0.05 0.00 0.21 -0.11 21 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 0.33 0.02 0.14 22 1 0.00 0.10 -0.15 0.02 0.27 -0.17 0.01 -0.23 0.15 23 1 0.00 -0.10 -0.15 -0.02 0.27 0.17 -0.01 -0.23 -0.15 40 41 42 A A A Frequencies -- 1338.2111 1348.1792 1372.8878 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7121 0.0030 0.3684 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 -0.01 0.00 0.00 2 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 3 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 4 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 5 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.19 6 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.19 7 1 0.00 -0.13 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.04 8 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 9 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 10 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 11 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 12 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 13 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 14 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 15 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 16 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 17 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 18 1 0.34 0.00 -0.04 0.14 0.00 -0.35 -0.47 -0.04 0.00 19 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.06 20 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.06 21 1 -0.34 0.00 0.04 -0.14 0.00 0.35 -0.47 0.04 0.00 22 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.19 -0.20 23 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.19 -0.20 43 44 45 A A A Frequencies -- 1379.6284 1394.4744 1397.2930 Red. masses -- 1.2491 1.4868 1.3180 Frc consts -- 1.4007 1.7035 1.5162 IR Inten -- 8.2751 0.2829 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.06 -0.02 0.01 -0.06 0.02 0.02 -0.03 0.05 0.00 3 6 -0.06 0.02 0.01 0.06 0.02 -0.02 -0.03 -0.05 0.00 4 1 0.00 0.00 0.00 0.00 -0.17 0.00 0.01 0.00 0.00 5 1 0.57 0.06 0.04 0.51 -0.13 -0.05 0.42 -0.14 -0.09 6 1 0.57 -0.06 0.04 -0.51 -0.13 0.05 0.42 0.14 -0.09 7 1 0.02 0.00 0.03 0.00 -0.20 0.00 0.02 0.00 0.04 8 8 -0.01 -0.02 -0.02 0.02 0.01 0.03 -0.01 0.00 -0.01 9 8 -0.01 0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.00 -0.01 10 6 0.00 -0.01 0.00 -0.07 -0.03 -0.04 -0.01 -0.01 -0.01 11 6 0.00 0.01 0.00 0.07 -0.03 0.04 -0.01 0.01 -0.01 12 6 0.02 0.03 -0.02 -0.07 0.01 -0.06 0.01 0.00 0.08 13 6 -0.01 -0.06 -0.02 0.01 -0.01 0.01 0.00 0.06 0.01 14 6 -0.01 0.06 -0.02 -0.01 -0.01 -0.01 0.00 -0.06 0.01 15 6 0.02 -0.03 -0.02 0.07 0.01 0.06 0.01 0.00 0.08 16 1 0.00 -0.02 0.00 0.10 0.26 0.05 -0.02 -0.02 0.00 17 1 0.00 0.02 0.00 -0.10 0.26 -0.05 -0.02 0.02 0.00 18 1 -0.03 0.03 0.21 0.12 0.00 0.19 0.08 0.01 -0.43 19 1 0.02 0.20 0.21 -0.02 -0.08 -0.07 -0.03 -0.11 -0.15 20 1 0.02 -0.20 0.21 0.02 -0.08 0.07 -0.03 0.11 -0.15 21 1 -0.03 -0.03 0.21 -0.12 0.00 -0.19 0.08 -0.01 -0.43 22 1 0.01 -0.13 0.10 -0.01 0.10 -0.10 0.01 0.14 -0.19 23 1 0.01 0.13 0.10 0.01 0.10 0.10 0.01 -0.14 -0.19 46 47 48 A A A Frequencies -- 1410.5445 1458.1026 1523.1325 Red. masses -- 1.4970 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5756 9.2595 1.1218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 3 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 5 1 0.35 -0.20 -0.07 0.18 0.08 0.03 0.01 0.00 0.00 6 1 -0.35 -0.20 0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 7 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 10 6 0.08 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 11 6 -0.08 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 13 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 14 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 15 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 16 1 -0.20 -0.42 -0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 17 1 0.20 -0.42 0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 18 1 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.00 -0.01 -0.01 19 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 20 1 0.01 -0.16 0.11 0.00 -0.01 0.01 0.32 0.24 0.28 21 1 0.05 -0.05 0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 22 1 0.01 -0.16 0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 23 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 49 50 51 A A A Frequencies -- 1540.9180 1590.5972 1688.6093 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6310 9.6111 IR Inten -- 6.4808 4.9321 1.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 4 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 5 1 0.03 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 6 1 0.03 0.00 0.00 -0.01 0.00 0.01 0.04 0.03 0.00 7 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.46 0.02 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.46 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 13 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 -0.01 -0.01 14 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 -0.19 17 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 -0.19 18 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 -0.13 19 1 0.32 -0.24 0.27 0.05 -0.03 0.04 0.04 0.00 0.05 20 1 0.32 0.24 0.27 0.05 0.03 0.04 0.04 0.00 0.05 21 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 -0.13 22 1 -0.29 0.26 0.31 -0.05 0.05 0.04 -0.04 0.01 0.06 23 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 -0.04 -0.01 0.06 52 53 54 A A A Frequencies -- 2982.3772 3066.3931 3068.2237 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6072 5.8763 6.0786 IR Inten -- 101.8236 16.5051 90.0754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 5 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 -0.04 0.10 6 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 0.04 0.10 7 1 0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 -0.24 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 19 1 0.00 0.00 0.00 -0.40 -0.17 0.26 0.02 0.01 -0.01 20 1 0.00 0.00 0.00 0.40 -0.17 -0.26 0.02 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 22 1 -0.01 0.00 -0.01 -0.40 -0.16 -0.19 0.00 0.00 0.00 23 1 -0.01 0.00 -0.01 0.40 -0.16 0.19 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4928 3076.0748 3087.0933 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7482 33.7050 75.0250 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 0.01 0.00 0.00 2 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 -0.05 3 6 0.00 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.01 -0.26 0.64 0.00 -0.02 0.04 0.01 -0.24 0.57 6 1 -0.01 -0.26 -0.64 0.00 0.02 0.04 0.01 0.24 0.57 7 1 0.00 0.00 0.00 -0.05 0.00 0.01 -0.14 0.00 0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 14 6 0.00 0.00 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 15 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 19 1 0.06 0.03 -0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 20 1 -0.06 0.03 0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 21 1 0.00 0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 22 1 0.06 0.02 0.03 -0.40 -0.16 -0.19 0.07 0.03 0.04 23 1 -0.06 0.02 -0.03 -0.40 0.16 -0.19 0.07 -0.03 0.04 58 59 60 A A A Frequencies -- 3095.8778 3099.6184 3100.3898 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2319 0.1994 5.4739 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 0.01 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.05 0.13 0.00 0.00 -0.01 0.00 -0.12 0.29 6 1 0.00 -0.05 -0.13 0.00 0.00 0.01 0.00 0.12 0.29 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 13 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 14 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 0.01 15 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 16 1 -0.04 0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 -0.02 17 1 0.04 0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 -0.02 18 1 -0.02 -0.68 -0.01 0.00 0.03 0.00 0.02 0.61 0.01 19 1 -0.05 -0.02 0.03 0.37 0.17 -0.26 0.09 0.04 -0.06 20 1 0.05 -0.02 -0.03 -0.37 0.17 0.26 0.09 -0.04 -0.06 21 1 0.02 -0.68 0.01 0.00 0.03 0.00 0.02 -0.61 0.01 22 1 -0.08 -0.03 -0.04 -0.43 -0.18 -0.22 -0.11 -0.04 -0.05 23 1 0.08 -0.03 0.04 0.43 -0.18 0.22 -0.11 0.04 -0.05 61 62 63 A A A Frequencies -- 3119.0320 3183.2196 3205.5102 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4651 8.3751 31.6066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.05 0.04 -0.02 11 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.05 -0.04 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.52 -0.39 0.26 0.52 -0.40 0.26 17 1 0.00 0.00 0.00 -0.52 -0.39 -0.26 0.52 0.40 0.26 18 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 19 1 -0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 22 1 -0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.42 0.18 -0.21 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.207441528.158611667.69581 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.05668 0.05194 Rotational constants (GHZ): 2.01151 1.18099 1.08218 Zero-point vibrational energy 525834.1 (Joules/Mol) 125.67736 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.26 229.63 340.47 360.27 503.51 (Kelvin) 527.83 571.59 703.73 840.88 893.64 919.17 1031.64 1070.45 1141.61 1147.24 1198.17 1201.73 1252.18 1370.32 1384.87 1387.16 1420.92 1438.05 1474.99 1481.66 1513.81 1534.71 1571.99 1607.84 1637.58 1661.91 1682.43 1713.88 1738.60 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.28 1984.98 2006.34 2010.39 2029.46 2097.88 2191.45 2217.03 2288.51 2429.53 4290.97 4411.85 4414.48 4422.07 4425.78 4441.63 4454.27 4459.65 4460.76 4487.59 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208324 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167558 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376556 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417322 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.787 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.948 27.796 17.604 Vibration 1 0.606 1.942 3.281 Vibration 2 0.621 1.892 2.555 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 0.848561D-77 -77.071317 -177.463266 Total V=0 0.112388D+16 15.050720 34.655564 Vib (Bot) 0.212651D-90 -90.672332 -208.780759 Vib (Bot) 1 0.187414D+01 0.272802 0.628150 Vib (Bot) 2 0.126686D+01 0.102729 0.236542 Vib (Bot) 3 0.829861D+00 -0.080995 -0.186497 Vib (Bot) 4 0.779287D+00 -0.108303 -0.249376 Vib (Bot) 5 0.527224D+00 -0.278005 -0.640130 Vib (Bot) 6 0.497322D+00 -0.303363 -0.698518 Vib (Bot) 7 0.449535D+00 -0.347236 -0.799541 Vib (Bot) 8 0.339253D+00 -0.469477 -1.081010 Vib (Bot) 9 0.259569D+00 -0.585747 -1.348733 Vib (V=0) 0.281647D+02 1.449705 3.338070 Vib (V=0) 1 0.243969D+01 0.387335 0.891871 Vib (V=0) 2 0.186196D+01 0.269970 0.621630 Vib (V=0) 3 0.146885D+01 0.166977 0.384479 Vib (V=0) 4 0.142590D+01 0.154089 0.354802 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120522D+01 0.081065 0.186658 Vib (V=0) 7 0.117237D+01 0.069065 0.159028 Vib (V=0) 8 0.110423D+01 0.043059 0.099147 Vib (V=0) 9 0.106336D+01 0.026681 0.061435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541297D+06 5.733435 13.201723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227372 0.000000144 0.000212801 2 6 -0.000051353 -0.000087153 -0.000018888 3 6 -0.000051415 0.000087227 -0.000018734 4 1 0.000058165 -0.000000057 -0.000117910 5 1 -0.000019223 0.000013811 0.000027523 6 1 -0.000019158 -0.000013736 0.000027570 7 1 0.000094558 0.000000062 -0.000027397 8 8 0.000069655 0.000088095 -0.000085473 9 8 0.000069855 -0.000088341 -0.000085223 10 6 -0.000068231 -0.000046273 0.000039281 11 6 -0.000068231 0.000046226 0.000039267 12 6 0.000070526 -0.000032948 -0.000027559 13 6 0.000003571 -0.000059537 0.000021784 14 6 0.000003504 0.000059531 0.000021953 15 6 0.000070458 0.000032898 -0.000027682 16 1 -0.000000877 -0.000008939 -0.000004470 17 1 -0.000000887 0.000008935 -0.000004473 18 1 -0.000000050 -0.000012904 0.000003788 19 1 -0.000009907 0.000010685 0.000020532 20 1 -0.000009887 -0.000010673 0.000020496 21 1 -0.000000033 0.000012909 0.000003825 22 1 0.000043173 -0.000008899 -0.000010536 23 1 0.000043161 0.000008939 -0.000010477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227372 RMS 0.000057981 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110636 RMS 0.000024773 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00335 0.00347 0.00384 0.01035 0.01352 Eigenvalues --- 0.01988 0.02283 0.02450 0.02762 0.03440 Eigenvalues --- 0.03850 0.04036 0.04108 0.04338 0.04516 Eigenvalues --- 0.04587 0.04915 0.05683 0.06117 0.06571 Eigenvalues --- 0.06856 0.06870 0.07966 0.08248 0.08581 Eigenvalues --- 0.08624 0.08875 0.09559 0.09873 0.10192 Eigenvalues --- 0.10742 0.11118 0.11253 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26825 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32071 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35085 0.35946 Eigenvalues --- 0.36041 0.39405 0.53351 Angle between quadratic step and forces= 72.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053621 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R2 2.07300 -0.00009 0.00000 -0.00038 -0.00038 2.07262 R3 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R4 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R5 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R6 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R7 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R10 2.69871 -0.00005 0.00000 -0.00018 -0.00018 2.69854 R11 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R12 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R13 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R14 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R15 2.86231 -0.00009 0.00000 -0.00031 -0.00031 2.86200 R16 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R17 2.93676 0.00003 0.00000 0.00011 0.00011 2.93687 R18 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R19 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R20 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R21 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R22 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R23 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R24 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R25 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 A1 1.90872 0.00006 0.00000 0.00086 0.00086 1.90958 A2 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A3 1.92852 -0.00002 0.00000 -0.00014 -0.00014 1.92838 A4 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A5 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A6 1.89054 0.00000 0.00000 -0.00027 -0.00027 1.89027 A7 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A8 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A9 1.91155 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A10 1.86952 -0.00002 0.00000 -0.00019 -0.00019 1.86932 A11 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A12 1.98784 0.00001 0.00000 0.00041 0.00041 1.98825 A13 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A14 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A15 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A16 1.86952 -0.00002 0.00000 -0.00020 -0.00020 1.86932 A17 1.91033 0.00001 0.00000 -0.00003 -0.00003 1.91030 A18 1.98784 0.00001 0.00000 0.00042 0.00042 1.98825 A19 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A20 1.90430 -0.00002 0.00000 -0.00029 -0.00029 1.90401 A21 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A22 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A23 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A24 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A25 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A26 2.12403 -0.00001 0.00000 -0.00002 -0.00002 2.12401 A27 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A28 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A29 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A30 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A31 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A32 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A33 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A34 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A35 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A36 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A37 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A38 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A39 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A40 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A41 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A42 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A43 1.90258 -0.00001 0.00000 -0.00007 -0.00007 1.90250 A44 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A45 1.85622 0.00000 0.00000 -0.00011 -0.00011 1.85611 A46 1.89965 0.00004 0.00000 0.00030 0.00030 1.89995 A47 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A48 1.88609 -0.00002 0.00000 -0.00003 -0.00003 1.88607 A49 1.96768 0.00000 0.00000 0.00003 0.00003 1.96770 A50 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 D1 1.78133 -0.00004 0.00000 -0.00271 -0.00271 1.77862 D2 -2.40321 0.00002 0.00000 -0.00183 -0.00183 -2.40504 D3 -0.33343 0.00001 0.00000 -0.00227 -0.00227 -0.33571 D4 -1.78132 0.00004 0.00000 0.00270 0.00270 -1.77862 D5 2.40322 -0.00002 0.00000 0.00183 0.00183 2.40504 D6 0.33344 -0.00001 0.00000 0.00227 0.00227 0.33571 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.02124 -0.00001 0.00000 -0.00026 -0.00026 2.02097 D9 -2.12164 0.00000 0.00000 0.00015 0.00015 -2.12149 D10 -2.02123 0.00001 0.00000 0.00025 0.00025 -2.02097 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 2.14031 0.00001 0.00000 0.00041 0.00041 2.14072 D13 2.12165 0.00000 0.00000 -0.00016 -0.00016 2.12149 D14 -2.14030 -0.00001 0.00000 -0.00042 -0.00042 -2.14072 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19965 0.00000 0.00000 -0.00136 -0.00136 -0.20101 D17 -2.27790 0.00000 0.00000 -0.00121 -0.00121 -2.27912 D18 1.89048 -0.00001 0.00000 -0.00130 -0.00130 1.88918 D19 -0.97520 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D20 1.05299 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D21 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D22 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D23 -3.08302 -0.00001 0.00000 -0.00025 -0.00025 -3.08327 D24 -0.96322 0.00000 0.00000 -0.00024 -0.00024 -0.96346 D25 -3.01928 -0.00002 0.00000 -0.00030 -0.00030 -3.01958 D26 -0.99110 -0.00002 0.00000 -0.00024 -0.00024 -0.99134 D27 1.12870 -0.00001 0.00000 -0.00024 -0.00024 1.12847 D28 0.19964 0.00000 0.00000 0.00137 0.00137 0.20101 D29 2.27789 0.00000 0.00000 0.00122 0.00122 2.27912 D30 -1.89049 0.00001 0.00000 0.00131 0.00131 -1.88918 D31 0.97519 0.00000 0.00000 0.00015 0.00015 0.97534 D32 -1.05299 0.00001 0.00000 0.00010 0.00010 -1.05290 D33 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D34 -1.17198 0.00001 0.00000 0.00031 0.00031 -1.17167 D35 3.08302 0.00001 0.00000 0.00025 0.00025 3.08327 D36 0.96322 0.00000 0.00000 0.00025 0.00025 0.96346 D37 3.01928 0.00002 0.00000 0.00031 0.00031 3.01958 D38 0.99109 0.00002 0.00000 0.00025 0.00025 0.99134 D39 -1.12871 0.00001 0.00000 0.00024 0.00024 -1.12847 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D42 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.02903 0.00002 0.00000 0.00025 0.00025 1.02928 D45 -1.00824 -0.00001 0.00000 -0.00003 -0.00003 -1.00827 D46 3.13291 0.00000 0.00000 0.00013 0.00013 3.13305 D47 -2.12767 0.00002 0.00000 0.00043 0.00043 -2.12724 D48 2.11825 -0.00001 0.00000 0.00015 0.00015 2.11840 D49 -0.02379 0.00000 0.00000 0.00031 0.00031 -0.02348 D50 -1.02903 -0.00002 0.00000 -0.00025 -0.00025 -1.02928 D51 1.00824 0.00001 0.00000 0.00003 0.00003 1.00827 D52 -3.13292 0.00000 0.00000 -0.00013 -0.00013 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0000890,0.00001054,-0.00004316,-0.00000894,0.00001048|||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 46 minutes 54.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 16:43:02 2018.