Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5076. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -endo-prod-b3lyp.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.57895 0.04644 0. C -1.57896 1.38848 0.00003 C -2.80719 2.01982 0.62967 C -2.90656 1.48946 2.08353 C -2.90655 -0.05466 2.0835 C -2.80717 -0.58495 0.62961 H -0.79867 -0.59092 -0.38394 H -0.79869 2.02587 -0.38388 H -2.78156 3.12661 0.61875 H -3.82528 1.88422 2.55332 H -3.82526 -0.44946 2.55327 H -2.78152 -1.69173 0.61865 H -2.05984 -0.44186 2.67601 H -2.05987 1.87666 2.67607 C -5.89478 0.71743 0.99571 C -4.01783 -0.06134 -0.1915 C -4.01784 1.49624 -0.19147 H -5.71888 0.71742 2.08064 H -4.05595 -0.51349 -1.20099 H -4.05593 1.94844 -1.20095 H -6.94985 0.71742 0.6866 O -5.27561 1.87516 0.4077 O -5.27559 -0.44029 0.40769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,6) 1.5178 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5508 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,17) 1.5537 estimate D2E/DX2 ! ! R9 R(4,5) 1.5441 estimate D2E/DX2 ! ! R10 R(4,10) 1.1048 estimate D2E/DX2 ! ! R11 R(4,14) 1.1036 estimate D2E/DX2 ! ! R12 R(5,6) 1.5508 estimate D2E/DX2 ! ! R13 R(5,11) 1.1048 estimate D2E/DX2 ! ! R14 R(5,13) 1.1036 estimate D2E/DX2 ! ! R15 R(6,12) 1.1071 estimate D2E/DX2 ! ! R16 R(6,16) 1.5537 estimate D2E/DX2 ! ! R17 R(15,18) 1.0991 estimate D2E/DX2 ! ! R18 R(15,21) 1.0994 estimate D2E/DX2 ! ! R19 R(15,22) 1.4386 estimate D2E/DX2 ! ! R20 R(15,23) 1.4386 estimate D2E/DX2 ! ! R21 R(16,17) 1.5576 estimate D2E/DX2 ! ! R22 R(16,19) 1.1068 estimate D2E/DX2 ! ! R23 R(16,23) 1.4438 estimate D2E/DX2 ! ! R24 R(17,20) 1.1068 estimate D2E/DX2 ! ! R25 R(17,22) 1.4438 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.5813 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.2393 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.1729 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5814 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.2392 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1729 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.3691 estimate D2E/DX2 ! ! A8 A(2,3,9) 113.1423 estimate D2E/DX2 ! ! A9 A(2,3,17) 105.7315 estimate D2E/DX2 ! ! A10 A(4,3,9) 110.6474 estimate D2E/DX2 ! ! A11 A(4,3,17) 109.2863 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.4692 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9973 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.253 estimate D2E/DX2 ! ! A15 A(3,4,14) 109.5245 estimate D2E/DX2 ! ! A16 A(5,4,10) 110.9365 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.5397 estimate D2E/DX2 ! ! A18 A(10,4,14) 106.5185 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9973 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.9365 estimate D2E/DX2 ! ! A21 A(4,5,13) 110.5397 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2527 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.5244 estimate D2E/DX2 ! ! A24 A(11,5,13) 106.5188 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.3688 estimate D2E/DX2 ! ! A26 A(1,6,12) 113.1423 estimate D2E/DX2 ! ! A27 A(1,6,16) 105.7318 estimate D2E/DX2 ! ! A28 A(5,6,12) 110.6472 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.2861 estimate D2E/DX2 ! ! A30 A(12,6,16) 110.4696 estimate D2E/DX2 ! ! A31 A(18,15,21) 115.5384 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.548 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.5478 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.3452 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.3457 estimate D2E/DX2 ! ! A36 A(22,15,23) 107.1777 estimate D2E/DX2 ! ! A37 A(6,16,17) 109.6939 estimate D2E/DX2 ! ! A38 A(6,16,19) 111.7881 estimate D2E/DX2 ! ! A39 A(6,16,23) 111.7783 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.1134 estimate D2E/DX2 ! ! A41 A(17,16,23) 105.2161 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.9632 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.6936 estimate D2E/DX2 ! ! A44 A(3,17,20) 111.7874 estimate D2E/DX2 ! ! A45 A(3,17,22) 111.779 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.1137 estimate D2E/DX2 ! ! A47 A(16,17,22) 105.2162 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9632 estimate D2E/DX2 ! ! A49 A(15,22,17) 109.4729 estimate D2E/DX2 ! ! A50 A(15,23,16) 109.4729 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0004 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.0576 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.0577 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0004 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -57.5136 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.8899 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 59.0787 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 121.6163 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -0.7599 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -121.7914 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 57.5128 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.8895 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -59.0797 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -121.6163 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.7604 estimate D2E/DX2 ! ! D16 D(8,2,3,17) 121.7912 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -54.7142 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -176.7124 estimate D2E/DX2 ! ! D19 D(2,3,4,14) 66.9669 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -178.6265 estimate D2E/DX2 ! ! D21 D(9,3,4,10) 59.3753 estimate D2E/DX2 ! ! D22 D(9,3,4,14) -56.9454 estimate D2E/DX2 ! ! D23 D(17,3,4,5) 59.5175 estimate D2E/DX2 ! ! D24 D(17,3,4,10) -62.4807 estimate D2E/DX2 ! ! D25 D(17,3,4,14) -178.8014 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 55.9553 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -71.6617 estimate D2E/DX2 ! ! D28 D(2,3,17,22) 172.2637 estimate D2E/DX2 ! ! D29 D(4,3,17,16) -59.3316 estimate D2E/DX2 ! ! D30 D(4,3,17,20) 173.0514 estimate D2E/DX2 ! ! D31 D(4,3,17,22) 56.9768 estimate D2E/DX2 ! ! D32 D(9,3,17,16) 178.7051 estimate D2E/DX2 ! ! D33 D(9,3,17,20) 51.0882 estimate D2E/DX2 ! ! D34 D(9,3,17,22) -64.9865 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0003 estimate D2E/DX2 ! ! D36 D(3,4,5,11) -120.9929 estimate D2E/DX2 ! ! D37 D(3,4,5,13) 121.0738 estimate D2E/DX2 ! ! D38 D(10,4,5,6) 120.9926 estimate D2E/DX2 ! ! D39 D(10,4,5,11) 0.0001 estimate D2E/DX2 ! ! D40 D(10,4,5,13) -117.9333 estimate D2E/DX2 ! ! D41 D(14,4,5,6) -121.0745 estimate D2E/DX2 ! ! D42 D(14,4,5,11) 117.9329 estimate D2E/DX2 ! ! D43 D(14,4,5,13) -0.0004 estimate D2E/DX2 ! ! D44 D(4,5,6,1) 54.7148 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 178.6268 estimate D2E/DX2 ! ! D46 D(4,5,6,16) -59.517 estimate D2E/DX2 ! ! D47 D(11,5,6,1) 176.7128 estimate D2E/DX2 ! ! D48 D(11,5,6,12) -59.3751 estimate D2E/DX2 ! ! D49 D(11,5,6,16) 62.4811 estimate D2E/DX2 ! ! D50 D(13,5,6,1) -66.9663 estimate D2E/DX2 ! ! D51 D(13,5,6,12) 56.9457 estimate D2E/DX2 ! ! D52 D(13,5,6,16) 178.802 estimate D2E/DX2 ! ! D53 D(1,6,16,17) -55.9545 estimate D2E/DX2 ! ! D54 D(1,6,16,19) 71.6629 estimate D2E/DX2 ! ! D55 D(1,6,16,23) -172.2625 estimate D2E/DX2 ! ! D56 D(5,6,16,17) 59.3321 estimate D2E/DX2 ! ! D57 D(5,6,16,19) -173.0505 estimate D2E/DX2 ! ! D58 D(5,6,16,23) -56.976 estimate D2E/DX2 ! ! D59 D(12,6,16,17) -178.7047 estimate D2E/DX2 ! ! D60 D(12,6,16,19) -51.0872 estimate D2E/DX2 ! ! D61 D(12,6,16,23) 64.9873 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 100.2885 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -133.5419 estimate D2E/DX2 ! ! D64 D(23,15,22,17) -18.488 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -100.2895 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 133.5407 estimate D2E/DX2 ! ! D67 D(22,15,23,16) 18.4871 estimate D2E/DX2 ! ! D68 D(6,16,17,3) -0.0004 estimate D2E/DX2 ! ! D69 D(6,16,17,20) 126.3074 estimate D2E/DX2 ! ! D70 D(6,16,17,22) -120.3816 estimate D2E/DX2 ! ! D71 D(19,16,17,3) -126.3093 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0015 estimate D2E/DX2 ! ! D73 D(19,16,17,22) 113.3095 estimate D2E/DX2 ! ! D74 D(23,16,17,3) 120.3799 estimate D2E/DX2 ! ! D75 D(23,16,17,20) -113.3122 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0012 estimate D2E/DX2 ! ! D77 D(6,16,23,15) 107.749 estimate D2E/DX2 ! ! D78 D(17,16,23,15) -11.2472 estimate D2E/DX2 ! ! D79 D(19,16,23,15) -131.5062 estimate D2E/DX2 ! ! D80 D(3,17,22,15) -107.747 estimate D2E/DX2 ! ! D81 D(16,17,22,15) 11.2493 estimate D2E/DX2 ! ! D82 D(20,17,22,15) 131.5086 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578947 0.046440 0.000000 2 6 0 -1.578960 1.388484 0.000026 3 6 0 -2.807187 2.019824 0.629669 4 6 0 -2.906563 1.489465 2.083534 5 6 0 -2.906547 -0.054655 2.083500 6 6 0 -2.807167 -0.584946 0.629610 7 1 0 -0.798668 -0.590920 -0.383937 8 1 0 -0.798689 2.025873 -0.383881 9 1 0 -2.781560 3.126614 0.618754 10 1 0 -3.825281 1.884225 2.553318 11 1 0 -3.825256 -0.449455 2.553265 12 1 0 -2.781522 -1.691734 0.618647 13 1 0 -2.059843 -0.441860 2.676010 14 1 0 -2.059871 1.876661 2.676067 15 6 0 -5.894777 0.717426 0.995708 16 6 0 -4.017832 -0.061335 -0.191496 17 6 0 -4.017840 1.496241 -0.191466 18 1 0 -5.718876 0.717418 2.080639 19 1 0 -4.055945 -0.513488 -1.200993 20 1 0 -4.055932 1.948437 -1.200946 21 1 0 -6.949854 0.717424 0.686599 22 8 0 -5.275605 1.875165 0.407704 23 8 0 -5.275585 -0.440294 0.407689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342044 0.000000 3 C 2.408174 1.517756 0.000000 4 C 2.861119 2.472596 1.550767 0.000000 5 C 2.472593 2.861119 2.535145 1.544120 0.000000 6 C 1.517755 2.408172 2.604770 2.535144 1.550768 7 H 1.078179 2.162018 3.446379 3.854820 3.289222 8 H 2.162018 1.078180 2.249752 3.289225 3.854819 9 H 3.364016 2.202309 1.107140 2.200332 3.504508 10 H 3.865605 3.436716 2.180671 1.104796 2.196374 11 H 3.436710 3.865604 3.291508 2.196373 1.104795 12 H 2.202308 3.364014 3.711663 3.504505 2.200330 13 H 2.762377 3.277545 3.287236 2.190429 1.103587 14 H 3.277550 2.762388 2.183282 1.103587 2.190429 15 C 4.479737 4.479730 3.370970 3.272435 3.272448 16 C 2.448764 2.843722 2.543855 2.969118 2.531917 17 C 2.843727 2.448758 1.553732 2.531918 2.969128 18 H 4.681697 4.681686 3.504213 2.916362 2.916385 19 H 2.809168 3.345953 3.365767 4.015099 3.509920 20 H 3.345941 2.809141 2.217118 3.509916 4.015103 21 H 5.456031 5.456025 4.342946 4.346916 4.346926 22 O 4.144362 3.750766 2.482596 2.927376 3.484958 23 O 3.750767 4.144352 3.492054 3.484923 2.927354 6 7 8 9 10 6 C 0.000000 7 H 2.249751 0.000000 8 H 3.446378 2.616793 0.000000 9 H 3.711664 4.330971 2.479654 0.000000 10 H 3.291506 4.890214 4.219889 2.524960 0.000000 11 H 2.180668 4.219882 4.890213 4.197607 2.333680 12 H 1.107139 2.479652 4.330969 4.818348 4.197603 13 H 2.183282 3.313013 4.128335 4.181768 2.922755 14 H 3.287240 4.128343 3.313024 2.513116 1.769688 15 C 3.370984 5.439257 5.439247 3.954542 2.840842 16 C 1.553735 3.268105 3.841397 3.513957 3.369909 17 C 2.543862 3.841400 3.268098 2.200673 2.778750 18 H 3.504238 5.656353 5.656337 4.070523 2.273888 19 H 2.217129 3.359082 4.210195 4.264490 4.460615 20 H 3.365766 4.210179 3.359051 2.514644 3.761891 21 H 4.342956 6.379255 6.379247 4.814922 3.822175 22 O 3.492073 5.172160 4.548857 2.798379 2.589823 23 O 2.482591 4.548862 5.172152 4.357470 3.480014 11 12 13 14 15 11 H 0.000000 12 H 2.524952 0.000000 13 H 1.769691 2.513115 0.000000 14 H 2.922752 4.181770 2.318521 0.000000 15 C 2.840865 3.954565 4.344431 4.344414 0.000000 16 C 2.778747 2.200681 3.493009 3.976475 2.353475 17 C 3.369921 3.513965 3.976482 3.493008 2.353471 18 H 2.273932 4.070563 3.884188 3.884160 1.099098 19 H 3.761884 2.514658 4.361273 4.972798 3.118004 20 H 4.460627 4.264491 4.972794 4.361266 3.118017 21 H 3.822193 4.814940 5.404989 5.404974 1.099425 22 O 3.480058 4.357490 4.566721 3.935279 1.438570 23 O 2.589794 2.798384 3.935261 4.566688 1.438569 16 17 18 19 20 16 C 0.000000 17 C 1.557576 0.000000 18 H 2.943230 2.943221 0.000000 19 H 1.106788 2.249357 3.879379 0.000000 20 H 2.249361 1.106789 3.879380 2.461925 0.000000 21 H 3.158207 3.158205 1.859746 3.667814 3.667834 22 O 2.385595 1.443801 2.082205 3.127481 2.020081 23 O 1.443806 2.385598 2.082202 2.020083 3.127506 21 22 23 21 H 0.000000 22 O 2.054570 0.000000 23 O 2.054575 2.315459 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 2.021245 -0.670997 -0.659161 2 6 0 2.021232 0.671047 -0.659135 3 6 0 0.793005 1.302387 -0.029492 4 6 0 0.693629 0.772028 1.424373 5 6 0 0.693645 -0.772092 1.424339 6 6 0 0.793025 -1.302383 -0.029551 7 1 0 2.801524 -1.308357 -1.043098 8 1 0 2.801503 1.308436 -1.043042 9 1 0 0.818632 2.409177 -0.040407 10 1 0 -0.225089 1.166788 1.894157 11 1 0 -0.225064 -1.166892 1.894104 12 1 0 0.818670 -2.409171 -0.040514 13 1 0 1.540349 -1.159297 2.016849 14 1 0 1.540321 1.159224 2.016906 15 6 0 -2.294585 -0.000011 0.336547 16 6 0 -0.417640 -0.778772 -0.850657 17 6 0 -0.417648 0.778804 -0.850627 18 1 0 -2.118684 -0.000019 1.421478 19 1 0 -0.455753 -1.230925 -1.860154 20 1 0 -0.455740 1.231000 -1.860107 21 1 0 -3.349662 -0.000013 0.027438 22 8 0 -1.675413 1.157728 -0.251457 23 8 0 -1.675393 -1.157731 -0.251472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9948036 1.1848558 1.0821637 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 675.1325469174 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.580172318 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14763 -19.14762 -10.27742 -10.24073 -10.24055 Alpha occ. eigenvalues -- -10.19396 -10.19393 -10.18546 -10.18463 -10.18385 Alpha occ. eigenvalues -- -10.18366 -1.06640 -0.98004 -0.86154 -0.74916 Alpha occ. eigenvalues -- -0.74812 -0.74033 -0.63808 -0.61420 -0.59072 Alpha occ. eigenvalues -- -0.58676 -0.52512 -0.50803 -0.49503 -0.47925 Alpha occ. eigenvalues -- -0.44841 -0.43073 -0.42884 -0.40659 -0.40357 Alpha occ. eigenvalues -- -0.39714 -0.38516 -0.37262 -0.35264 -0.32933 Alpha occ. eigenvalues -- -0.32198 -0.30265 -0.30191 -0.26084 -0.25982 Alpha occ. eigenvalues -- -0.23697 Alpha virt. eigenvalues -- 0.01185 0.07740 0.09618 0.10963 0.12297 Alpha virt. eigenvalues -- 0.13057 0.13837 0.14128 0.15496 0.17105 Alpha virt. eigenvalues -- 0.17111 0.17181 0.19826 0.20077 0.21002 Alpha virt. eigenvalues -- 0.21294 0.22475 0.22574 0.24148 0.24398 Alpha virt. eigenvalues -- 0.25301 0.27977 0.31422 0.34446 0.39523 Alpha virt. eigenvalues -- 0.42255 0.48622 0.49997 0.51480 0.53132 Alpha virt. eigenvalues -- 0.54809 0.55661 0.56266 0.59281 0.59885 Alpha virt. eigenvalues -- 0.60434 0.62273 0.63953 0.64070 0.66157 Alpha virt. eigenvalues -- 0.67634 0.67881 0.71029 0.71288 0.76818 Alpha virt. eigenvalues -- 0.79119 0.80527 0.80981 0.82926 0.83012 Alpha virt. eigenvalues -- 0.83962 0.84420 0.85293 0.85982 0.86571 Alpha virt. eigenvalues -- 0.87997 0.89806 0.91346 0.91367 0.93357 Alpha virt. eigenvalues -- 0.93760 0.94214 0.96163 1.03118 1.03660 Alpha virt. eigenvalues -- 1.07405 1.10330 1.11336 1.16170 1.17369 Alpha virt. eigenvalues -- 1.20409 1.22201 1.25960 1.30552 1.33187 Alpha virt. eigenvalues -- 1.37719 1.39367 1.49002 1.49423 1.53747 Alpha virt. eigenvalues -- 1.58188 1.58975 1.63601 1.64047 1.67747 Alpha virt. eigenvalues -- 1.69805 1.71819 1.73126 1.76148 1.77605 Alpha virt. eigenvalues -- 1.79274 1.82329 1.82693 1.86576 1.89713 Alpha virt. eigenvalues -- 1.92387 1.93222 1.96645 1.99087 2.00903 Alpha virt. eigenvalues -- 2.02537 2.04852 2.05055 2.07261 2.10159 Alpha virt. eigenvalues -- 2.11854 2.12481 2.18819 2.19882 2.20267 Alpha virt. eigenvalues -- 2.23602 2.25155 2.30637 2.35097 2.37164 Alpha virt. eigenvalues -- 2.38495 2.40622 2.42824 2.43780 2.44719 Alpha virt. eigenvalues -- 2.47304 2.53455 2.57483 2.60869 2.66168 Alpha virt. eigenvalues -- 2.66686 2.69714 2.69734 2.73107 2.77435 Alpha virt. eigenvalues -- 2.78652 2.82344 2.87190 2.89516 2.91333 Alpha virt. eigenvalues -- 2.99831 3.15188 3.99736 4.17098 4.18457 Alpha virt. eigenvalues -- 4.26443 4.28144 4.41680 4.42831 4.55715 Alpha virt. eigenvalues -- 4.56497 4.70945 5.02840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.984004 0.652710 -0.049406 -0.034145 -0.027280 0.343009 2 C 0.652710 4.984007 0.343007 -0.027280 -0.034146 -0.049406 3 C -0.049406 0.343007 5.068202 0.345122 -0.039867 0.008562 4 C -0.034145 -0.027280 0.345122 5.092610 0.356042 -0.039868 5 C -0.027280 -0.034146 -0.039867 0.356042 5.092611 0.345122 6 C 0.343009 -0.049406 0.008562 -0.039868 0.345122 5.068198 7 H 0.367388 -0.047088 0.005331 -0.000178 0.003723 -0.044069 8 H -0.047088 0.367388 -0.044069 0.003723 -0.000178 0.005331 9 H 0.006466 -0.033903 0.369553 -0.040300 0.005117 -0.000038 10 H 0.000925 0.005231 -0.033164 0.360277 -0.034273 0.001513 11 H 0.005231 0.000925 0.001513 -0.034273 0.360277 -0.033164 12 H -0.033904 0.006466 -0.000038 0.005117 -0.040300 0.369554 13 H -0.004724 0.002036 0.001719 -0.031222 0.368143 -0.030132 14 H 0.002036 -0.004724 -0.030132 0.368143 -0.031222 0.001719 15 C -0.000136 -0.000136 0.000731 0.000532 0.000532 0.000731 16 C -0.036271 -0.016835 -0.046622 -0.024030 -0.025008 0.344424 17 C -0.016835 -0.036271 0.344423 -0.025007 -0.024030 -0.046620 18 H -0.000114 -0.000114 0.002595 -0.001000 -0.001000 0.002595 19 H 0.001913 0.001161 0.003152 0.000035 0.005563 -0.057186 20 H 0.001161 0.001913 -0.057188 0.005563 0.000035 0.003152 21 H 0.000015 0.000015 -0.000398 0.000144 0.000144 -0.000398 22 O 0.000858 0.002648 -0.046718 -0.002138 0.000940 -0.001102 23 O 0.002648 0.000858 -0.001103 0.000940 -0.002139 -0.046719 7 8 9 10 11 12 1 C 0.367388 -0.047088 0.006466 0.000925 0.005231 -0.033904 2 C -0.047088 0.367388 -0.033903 0.005231 0.000925 0.006466 3 C 0.005331 -0.044069 0.369553 -0.033164 0.001513 -0.000038 4 C -0.000178 0.003723 -0.040300 0.360277 -0.034273 0.005117 5 C 0.003723 -0.000178 0.005117 -0.034273 0.360277 -0.040300 6 C -0.044069 0.005331 -0.000038 0.001513 -0.033164 0.369554 7 H 0.592856 -0.006085 -0.000115 0.000021 -0.000204 -0.006161 8 H -0.006085 0.592856 -0.006161 -0.000204 0.000021 -0.000115 9 H -0.000115 -0.006161 0.608525 -0.001191 -0.000133 0.000001 10 H 0.000021 -0.000204 -0.001191 0.592703 -0.010891 -0.000133 11 H -0.000204 0.000021 -0.000133 -0.010891 0.592701 -0.001191 12 H -0.006161 -0.000115 0.000001 -0.000133 -0.001191 0.608524 13 H 0.000541 -0.000009 -0.000147 0.004334 -0.035488 -0.002431 14 H -0.000009 0.000541 -0.002431 -0.035489 0.004334 -0.000147 15 C 0.000001 0.000001 -0.000360 -0.000876 -0.000876 -0.000360 16 C 0.002529 -0.000006 0.005105 0.002703 -0.010014 -0.035559 17 C -0.000006 0.002529 -0.035559 -0.010014 0.002703 0.005105 18 H 0.000001 0.000001 0.000075 0.000131 0.000131 0.000075 19 H 0.000257 0.000006 -0.000130 -0.000033 0.000240 -0.004829 20 H 0.000006 0.000257 -0.004829 0.000240 -0.000033 -0.000130 21 H 0.000000 0.000000 -0.000002 0.000142 0.000142 -0.000002 22 O 0.000003 -0.000059 0.000921 0.010287 -0.000406 -0.000068 23 O -0.000059 0.000003 -0.000068 -0.000406 0.010288 0.000921 13 14 15 16 17 18 1 C -0.004724 0.002036 -0.000136 -0.036271 -0.016835 -0.000114 2 C 0.002036 -0.004724 -0.000136 -0.016835 -0.036271 -0.000114 3 C 0.001719 -0.030132 0.000731 -0.046622 0.344423 0.002595 4 C -0.031222 0.368143 0.000532 -0.024030 -0.025007 -0.001000 5 C 0.368143 -0.031222 0.000532 -0.025008 -0.024030 -0.001000 6 C -0.030132 0.001719 0.000731 0.344424 -0.046620 0.002595 7 H 0.000541 -0.000009 0.000001 0.002529 -0.000006 0.000001 8 H -0.000009 0.000541 0.000001 -0.000006 0.002529 0.000001 9 H -0.000147 -0.002431 -0.000360 0.005105 -0.035559 0.000075 10 H 0.004334 -0.035489 -0.000876 0.002703 -0.010014 0.000131 11 H -0.035488 0.004334 -0.000876 -0.010014 0.002703 0.000131 12 H -0.002431 -0.000147 -0.000360 -0.035559 0.005105 0.000075 13 H 0.593559 -0.011333 0.000028 0.004389 0.000180 0.000003 14 H -0.011333 0.593559 0.000028 0.000180 0.004389 0.000003 15 C 0.000028 0.000028 4.661012 -0.053690 -0.053689 0.347643 16 C 0.004389 0.000180 -0.053690 4.901065 0.326148 0.002395 17 C 0.000180 0.004389 -0.053689 0.326148 4.901060 0.002394 18 H 0.000003 0.000003 0.347643 0.002395 0.002394 0.684270 19 H -0.000132 0.000008 0.005784 0.374899 -0.034075 -0.000563 20 H 0.000008 -0.000132 0.005784 -0.034074 0.374900 -0.000563 21 H -0.000002 -0.000002 0.371803 0.002740 0.002740 -0.062504 22 O -0.000019 0.000184 0.254747 -0.031253 0.219255 -0.052601 23 O 0.000184 -0.000019 0.254747 0.219254 -0.031252 -0.052602 19 20 21 22 23 1 C 0.001913 0.001161 0.000015 0.000858 0.002648 2 C 0.001161 0.001913 0.000015 0.002648 0.000858 3 C 0.003152 -0.057188 -0.000398 -0.046718 -0.001103 4 C 0.000035 0.005563 0.000144 -0.002138 0.000940 5 C 0.005563 0.000035 0.000144 0.000940 -0.002139 6 C -0.057186 0.003152 -0.000398 -0.001102 -0.046719 7 H 0.000257 0.000006 0.000000 0.000003 -0.000059 8 H 0.000006 0.000257 0.000000 -0.000059 0.000003 9 H -0.000130 -0.004829 -0.000002 0.000921 -0.000068 10 H -0.000033 0.000240 0.000142 0.010287 -0.000406 11 H 0.000240 -0.000033 0.000142 -0.000406 0.010288 12 H -0.004829 -0.000130 -0.000002 -0.000068 0.000921 13 H -0.000132 0.000008 -0.000002 -0.000019 0.000184 14 H 0.000008 -0.000132 -0.000002 0.000184 -0.000019 15 C 0.005784 0.005784 0.371803 0.254747 0.254747 16 C 0.374899 -0.034074 0.002740 -0.031253 0.219254 17 C -0.034075 0.374900 0.002740 0.219255 -0.031252 18 H -0.000563 -0.000563 -0.062504 -0.052601 -0.052602 19 H 0.607838 -0.005357 0.000197 0.002536 -0.044325 20 H -0.005357 0.607839 0.000197 -0.044325 0.002536 21 H 0.000197 0.000197 0.604543 -0.034345 -0.034345 22 O 0.002536 -0.044325 -0.034345 8.286388 -0.046057 23 O -0.044325 0.002536 -0.034345 -0.046057 8.286391 Mulliken charges: 1 1 C -0.118460 2 C -0.118461 3 C -0.145208 4 C -0.278808 5 C -0.278807 6 C -0.145207 7 H 0.131320 8 H 0.131320 9 H 0.129606 10 H 0.148167 11 H 0.148168 12 H 0.129607 13 H 0.140516 14 H 0.140516 15 C 0.206020 16 C 0.127529 17 C 0.127532 18 H 0.128747 19 H 0.143042 20 H 0.143041 21 H 0.149176 22 O -0.519676 23 O -0.519678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012860 2 C 0.012859 3 C -0.015602 4 C 0.009874 5 C 0.009877 6 C -0.015601 15 C 0.483943 16 C 0.270571 17 C 0.270573 22 O -0.519676 23 O -0.519678 Electronic spatial extent (au): = 1324.6768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3633 Y= 0.0000 Z= 0.1187 Tot= 1.3685 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5433 YY= -66.7323 ZZ= -63.3265 XY= 0.0000 XZ= -2.0302 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3241 YY= -1.8650 ZZ= 1.5409 XY= 0.0000 XZ= -2.0302 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2962 YYY= 0.0003 ZZZ= -2.7013 XYY= 9.5769 XXY= -0.0003 XXZ= 1.7909 XZZ= -6.5507 YZZ= -0.0001 YYZ= -2.7112 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -845.7784 YYYY= -450.9204 ZZZZ= -383.5434 XXXY= 0.0006 XXXZ= -15.5647 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 8.5359 ZZZY= 0.0004 XXYY= -233.9730 XXZZ= -209.4050 YYZZ= -136.5722 XXYZ= 0.0000 YYXZ= -4.0925 ZZXY= -0.0002 N-N= 6.751325469174D+02 E-N=-2.515429581449D+03 KE= 4.958034743258D+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 -0.004553631 0.001280870 0.002555865 2 6 -0.004551955 -0.001280572 0.002557280 3 6 0.002730025 0.001816467 -0.004821336 4 6 -0.003390736 0.007562732 0.007557504 5 6 -0.003390653 -0.007562937 0.007556215 6 6 0.002730173 -0.001814380 -0.004821832 7 1 0.006962850 0.000403491 -0.003534403 8 1 0.006962372 -0.000403395 -0.003534396 9 1 -0.000227211 -0.008649559 -0.001022762 10 1 0.005289057 -0.001214801 -0.002936770 11 1 0.005288620 0.001214958 -0.002935966 12 1 -0.000227920 0.008649045 -0.001022831 13 1 -0.003991688 0.000767362 -0.004251931 14 1 -0.003991390 -0.000767318 -0.004252118 15 6 0.018823034 0.000000628 -0.023590052 16 6 -0.012803752 -0.007452761 0.002800252 17 6 -0.012802147 0.007451328 0.002798087 18 1 -0.007518290 0.000000035 -0.000005532 19 1 0.006822723 0.006250275 0.006242715 20 1 0.006821881 -0.006251478 0.006242989 21 1 0.001367490 -0.000000407 0.009530515 22 8 -0.003174726 -0.013077141 0.004444915 23 8 -0.003174127 0.013077560 0.004443592 ------------------------------------------------------------------- Cartesian Forces: Max 0.023590052 RMS 0.006552228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013078445 RMS 0.003038685 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 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07170 Eigenvalues --- 0.07701 0.07766 0.07850 0.07851 0.08373 Eigenvalues --- 0.08432 0.08736 0.09520 0.10108 0.10364 Eigenvalues --- 0.11510 0.11977 0.12057 0.15986 0.15998 Eigenvalues --- 0.16292 0.18921 0.20781 0.23746 0.24151 Eigenvalues --- 0.25431 0.25783 0.27147 0.27710 0.27807 Eigenvalues --- 0.29933 0.32905 0.32905 0.32942 0.32942 Eigenvalues --- 0.33157 0.33157 0.33289 0.33289 0.33746 Eigenvalues --- 0.33782 0.36134 0.36215 0.36215 0.36262 Eigenvalues --- 0.39150 0.39356 0.50942 RFO step: Lambda=-7.83034691D-03 EMin= 3.62571034D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02382564 RMS(Int)= 0.00060731 Iteration 2 RMS(Cart)= 0.00054725 RMS(Int)= 0.00029714 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53610 -0.00451 0.00000 -0.01021 -0.01031 2.52578 R2 2.86814 0.00118 0.00000 0.00196 0.00191 2.87005 R3 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R4 2.86814 0.00118 0.00000 0.00195 0.00191 2.87005 R5 2.03746 0.00606 0.00000 0.01638 0.01638 2.05384 R6 2.93053 -0.00019 0.00000 0.00114 0.00106 2.93159 R7 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R8 2.93613 -0.00190 0.00000 -0.00693 -0.00681 2.92932 R9 2.91796 0.00363 0.00000 0.01769 0.01745 2.93541 R10 2.08776 -0.00608 0.00000 -0.01791 -0.01791 2.06985 R11 2.08548 -0.00562 0.00000 -0.01648 -0.01648 2.06900 R12 2.93053 -0.00019 0.00000 0.00114 0.00106 2.93159 R13 2.08776 -0.00608 0.00000 -0.01791 -0.01791 2.06985 R14 2.08548 -0.00562 0.00000 -0.01648 -0.01648 2.06900 R15 2.09219 -0.00864 0.00000 -0.02565 -0.02565 2.06654 R16 2.93613 -0.00191 0.00000 -0.00693 -0.00682 2.92932 R17 2.07699 -0.00121 0.00000 -0.00350 -0.00350 2.07349 R18 2.07761 -0.00399 0.00000 -0.01156 -0.01156 2.06605 R19 2.71850 -0.01308 0.00000 -0.03317 -0.03303 2.68547 R20 2.71850 -0.01308 0.00000 -0.03317 -0.03303 2.68547 R21 2.94339 -0.00464 0.00000 -0.01547 -0.01530 2.92809 R22 2.09153 -0.00848 0.00000 -0.02515 -0.02515 2.06638 R23 2.72840 -0.00483 0.00000 -0.01180 -0.01184 2.71655 R24 2.09153 -0.00848 0.00000 -0.02515 -0.02515 2.06638 R25 2.72839 -0.00482 0.00000 -0.01180 -0.01184 2.71655 A1 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A2 2.20329 -0.00493 0.00000 -0.02703 -0.02701 2.17628 A3 2.07996 0.00512 0.00000 0.03294 0.03296 2.11292 A4 1.99982 -0.00017 0.00000 -0.00583 -0.00589 1.99393 A5 2.20329 -0.00493 0.00000 -0.02703 -0.02701 2.17628 A6 2.07996 0.00512 0.00000 0.03294 0.03296 2.11292 A7 1.87394 0.00149 0.00000 0.01241 0.01244 1.88638 A8 1.97471 -0.00102 0.00000 -0.01278 -0.01275 1.96196 A9 1.84536 0.00092 0.00000 0.01536 0.01538 1.86074 A10 1.93116 -0.00011 0.00000 0.00335 0.00324 1.93441 A11 1.90741 -0.00101 0.00000 -0.00725 -0.00727 1.90014 A12 1.92805 -0.00022 0.00000 -0.01022 -0.01025 1.91780 A13 1.91982 -0.00144 0.00000 -0.01044 -0.01045 1.90936 A14 1.90682 0.00013 0.00000 -0.00064 -0.00057 1.90625 A15 1.91156 -0.00082 0.00000 -0.01311 -0.01308 1.89849 A16 1.93621 0.00125 0.00000 0.01247 0.01237 1.94858 A17 1.92928 0.00113 0.00000 0.00998 0.00990 1.93919 A18 1.85910 -0.00024 0.00000 0.00178 0.00165 1.86075 A19 1.91981 -0.00144 0.00000 -0.01043 -0.01045 1.90936 A20 1.93621 0.00125 0.00000 0.01246 0.01237 1.94858 A21 1.92928 0.00113 0.00000 0.00998 0.00990 1.93919 A22 1.90682 0.00013 0.00000 -0.00063 -0.00057 1.90625 A23 1.91156 -0.00082 0.00000 -0.01311 -0.01308 1.89848 A24 1.85910 -0.00024 0.00000 0.00178 0.00165 1.86075 A25 1.87394 0.00149 0.00000 0.01242 0.01244 1.88638 A26 1.97471 -0.00102 0.00000 -0.01278 -0.01275 1.96196 A27 1.84537 0.00092 0.00000 0.01536 0.01538 1.86074 A28 1.93116 -0.00011 0.00000 0.00336 0.00325 1.93441 A29 1.90740 -0.00101 0.00000 -0.00725 -0.00727 1.90013 A30 1.92806 -0.00022 0.00000 -0.01022 -0.01026 1.91780 A31 2.01653 -0.00804 0.00000 -0.07553 -0.07546 1.94107 A32 1.91197 0.00109 0.00000 0.00978 0.00963 1.92160 A33 1.91197 0.00109 0.00000 0.00978 0.00963 1.92160 A34 1.87353 0.00158 0.00000 0.02217 0.02148 1.89501 A35 1.87354 0.00158 0.00000 0.02217 0.02147 1.89501 A36 1.87060 0.00351 0.00000 0.01810 0.01784 1.88845 A37 1.91452 0.00027 0.00000 -0.00341 -0.00356 1.91096 A38 1.95107 -0.00290 0.00000 -0.03699 -0.03840 1.91267 A39 1.95090 0.00336 0.00000 0.03598 0.03589 1.98678 A40 1.99166 -0.00099 0.00000 -0.03055 -0.03168 1.95997 A41 1.83637 -0.00156 0.00000 -0.00048 -0.00064 1.83572 A42 1.81450 0.00221 0.00000 0.04223 0.04291 1.85741 A43 1.91451 0.00027 0.00000 -0.00341 -0.00355 1.91096 A44 1.95106 -0.00290 0.00000 -0.03698 -0.03839 1.91267 A45 1.95091 0.00336 0.00000 0.03598 0.03588 1.98679 A46 1.99166 -0.00099 0.00000 -0.03056 -0.03169 1.95997 A47 1.83637 -0.00156 0.00000 -0.00048 -0.00065 1.83572 A48 1.81450 0.00221 0.00000 0.04223 0.04291 1.85741 A49 1.91066 -0.00020 0.00000 -0.00801 -0.00775 1.90292 A50 1.91066 -0.00020 0.00000 -0.00801 -0.00775 1.90292 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.12515 0.00084 0.00000 0.00558 0.00537 3.13051 D3 -3.12515 -0.00084 0.00000 -0.00558 -0.00537 -3.13052 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -1.00380 -0.00087 0.00000 -0.00804 -0.00813 -1.01193 D6 -3.13967 -0.00113 0.00000 -0.01283 -0.01272 3.13079 D7 1.03112 -0.00087 0.00000 -0.00298 -0.00275 1.02837 D8 2.12261 -0.00019 0.00000 -0.00348 -0.00358 2.11902 D9 -0.01326 -0.00044 0.00000 -0.00827 -0.00817 -0.02143 D10 -2.12566 -0.00019 0.00000 0.00158 0.00181 -2.12386 D11 1.00379 0.00087 0.00000 0.00806 0.00815 1.01194 D12 3.13966 0.00113 0.00000 0.01284 0.01273 -3.13079 D13 -1.03114 0.00087 0.00000 0.00300 0.00276 -1.02837 D14 -2.12260 0.00019 0.00000 0.00348 0.00358 -2.11902 D15 0.01327 0.00044 0.00000 0.00826 0.00816 0.02143 D16 2.12566 0.00019 0.00000 -0.00158 -0.00180 2.12385 D17 -0.95494 -0.00015 0.00000 -0.00565 -0.00579 -0.96073 D18 -3.08421 -0.00087 0.00000 -0.01404 -0.01408 -3.09829 D19 1.16879 -0.00020 0.00000 -0.00842 -0.00842 1.16037 D20 -3.11762 0.00019 0.00000 -0.00016 -0.00031 -3.11793 D21 1.03629 -0.00053 0.00000 -0.00855 -0.00860 1.02769 D22 -0.99388 0.00014 0.00000 -0.00292 -0.00294 -0.99683 D23 1.03878 0.00120 0.00000 0.01522 0.01514 1.05392 D24 -1.09049 0.00048 0.00000 0.00683 0.00685 -1.08364 D25 -3.12067 0.00115 0.00000 0.01246 0.01251 -3.10816 D26 0.97660 -0.00051 0.00000 -0.00051 -0.00037 0.97624 D27 -1.25073 0.00279 0.00000 0.07053 0.07003 -1.18070 D28 3.00657 -0.00027 0.00000 0.01825 0.01847 3.02504 D29 -1.03553 -0.00224 0.00000 -0.01946 -0.01938 -1.05491 D30 3.02032 0.00107 0.00000 0.05158 0.05102 3.07134 D31 0.99443 -0.00199 0.00000 -0.00070 -0.00054 0.99389 D32 3.11899 -0.00130 0.00000 -0.01228 -0.01220 3.10679 D33 0.89166 0.00200 0.00000 0.05876 0.05820 0.94985 D34 -1.13423 -0.00105 0.00000 0.00648 0.00663 -1.12759 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.11172 -0.00003 0.00000 -0.00042 -0.00035 -2.11207 D37 2.11314 -0.00123 0.00000 -0.01675 -0.01679 2.09635 D38 2.11172 0.00003 0.00000 0.00042 0.00035 2.11207 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05832 -0.00121 0.00000 -0.01633 -0.01645 -2.07477 D41 -2.11315 0.00123 0.00000 0.01676 0.01679 -2.09635 D42 2.05832 0.00121 0.00000 0.01633 0.01644 2.07476 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95495 0.00015 0.00000 0.00564 0.00578 0.96073 D45 3.11763 -0.00019 0.00000 0.00016 0.00031 3.11793 D46 -1.03877 -0.00120 0.00000 -0.01523 -0.01515 -1.05392 D47 3.08422 0.00087 0.00000 0.01404 0.01407 3.09829 D48 -1.03629 0.00053 0.00000 0.00855 0.00860 -1.02769 D49 1.09050 -0.00048 0.00000 -0.00684 -0.00686 1.08364 D50 -1.16878 0.00020 0.00000 0.00841 0.00841 -1.16037 D51 0.99389 -0.00014 0.00000 0.00292 0.00294 0.99683 D52 3.12068 -0.00115 0.00000 -0.01247 -0.01252 3.10816 D53 -0.97659 0.00051 0.00000 0.00051 0.00036 -0.97623 D54 1.25075 -0.00279 0.00000 -0.07053 -0.07003 1.18072 D55 -3.00655 0.00027 0.00000 -0.01825 -0.01847 -3.02502 D56 1.03554 0.00224 0.00000 0.01946 0.01938 1.05492 D57 -3.02030 -0.00107 0.00000 -0.05158 -0.05102 -3.07132 D58 -0.99442 0.00199 0.00000 0.00070 0.00055 -0.99387 D59 -3.11899 0.00130 0.00000 0.01228 0.01220 -3.10678 D60 -0.89164 -0.00200 0.00000 -0.05876 -0.05820 -0.94984 D61 1.13424 0.00105 0.00000 -0.00648 -0.00663 1.12761 D62 1.75036 0.00344 0.00000 0.02893 0.02905 1.77942 D63 -2.33075 -0.00479 0.00000 -0.04378 -0.04422 -2.37497 D64 -0.32268 -0.00047 0.00000 0.00149 0.00131 -0.32137 D65 -1.75038 -0.00344 0.00000 -0.02893 -0.02905 -1.77943 D66 2.33073 0.00479 0.00000 0.04379 0.04423 2.37495 D67 0.32266 0.00047 0.00000 -0.00149 -0.00130 0.32136 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.20448 -0.00444 0.00000 -0.07600 -0.07567 2.12881 D70 -2.10106 -0.00322 0.00000 -0.04056 -0.04040 -2.14146 D71 -2.20451 0.00444 0.00000 0.07601 0.07567 -2.12884 D72 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D73 1.97762 0.00122 0.00000 0.03544 0.03527 2.01290 D74 2.10103 0.00322 0.00000 0.04057 0.04040 2.14143 D75 -1.97767 -0.00122 0.00000 -0.03543 -0.03526 -2.01293 D76 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D77 1.88057 0.00144 0.00000 0.01811 0.01818 1.89876 D78 -0.19630 0.00028 0.00000 0.00335 0.00321 -0.19309 D79 -2.29522 0.00108 0.00000 0.01861 0.01945 -2.27577 D80 -1.88054 -0.00144 0.00000 -0.01812 -0.01819 -1.89873 D81 0.19634 -0.00028 0.00000 -0.00335 -0.00322 0.19312 D82 2.29526 -0.00108 0.00000 -0.01862 -0.01946 2.27580 Item Value Threshold Converged? Maximum Force 0.013078 0.000450 NO RMS Force 0.003039 0.000300 NO Maximum Displacement 0.133269 0.001800 NO RMS Displacement 0.023866 0.001200 NO Predicted change in Energy=-4.218397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578225 0.049170 -0.006160 2 6 0 -1.578233 1.385756 -0.006127 3 6 0 -2.806379 2.009371 0.633728 4 6 0 -2.902772 1.494083 2.093798 5 6 0 -2.902760 -0.059271 2.093763 6 6 0 -2.806363 -0.574490 0.633668 7 1 0 -0.781167 -0.569402 -0.410264 8 1 0 -0.781182 2.004358 -0.410200 9 1 0 -2.780448 3.102324 0.607929 10 1 0 -3.807985 1.898083 2.559730 11 1 0 -3.807966 -0.463306 2.559678 12 1 0 -2.780417 -1.667442 0.607819 13 1 0 -2.054866 -0.453553 2.663279 14 1 0 -2.054887 1.888353 2.663336 15 6 0 -5.912460 0.717424 0.969437 16 6 0 -4.031791 -0.057290 -0.162399 17 6 0 -4.031797 1.492190 -0.162370 18 1 0 -5.789399 0.717414 2.059759 19 1 0 -4.013496 -0.472164 -1.173953 20 1 0 -4.013488 1.907103 -1.173908 21 1 0 -6.969616 0.717421 0.690609 22 8 0 -5.296318 1.868575 0.408444 23 8 0 -5.296301 -0.433707 0.408425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336586 0.000000 3 C 2.400043 1.518767 0.000000 4 C 2.872633 2.485121 1.551328 0.000000 5 C 2.485121 2.872632 2.533826 1.553354 0.000000 6 C 1.518767 2.400043 2.583861 2.533826 1.551329 7 H 1.086845 2.149717 3.441144 3.876790 3.321376 8 H 2.149717 1.086845 2.278428 3.321375 3.876788 9 H 3.338292 2.183802 1.093565 2.192991 3.495475 10 H 3.869638 3.437716 2.173726 1.095317 2.206308 11 H 3.437717 3.869638 3.290378 2.206307 1.095317 12 H 2.183802 3.338293 3.676996 3.495476 2.192992 13 H 2.757865 3.276578 3.278695 2.199213 1.094865 14 H 3.276585 2.757868 2.167647 1.094866 2.199214 15 C 4.492655 4.492652 3.380764 3.305391 3.305399 16 C 2.460839 2.850745 2.531114 2.961734 2.522892 17 C 2.850741 2.460837 1.550128 2.522895 2.961739 18 H 4.737991 4.737984 3.549806 2.989480 2.989496 19 H 2.750650 3.278138 3.298917 3.972158 3.475944 20 H 3.278118 2.750633 2.176033 3.475943 3.972156 21 H 5.477147 5.477146 4.359462 4.371655 4.371660 22 O 4.160090 3.772154 2.504071 2.951225 3.505141 23 O 3.772153 4.160088 3.495583 3.505116 2.951204 6 7 8 9 10 6 C 0.000000 7 H 2.278428 0.000000 8 H 3.441144 2.573759 0.000000 9 H 3.676996 4.302954 2.497835 0.000000 10 H 3.290377 4.906218 4.241853 2.513077 0.000000 11 H 2.173726 4.241854 4.906216 4.192712 2.361389 12 H 1.093565 2.497836 4.302955 4.769766 4.192711 13 H 2.167647 3.329023 4.136407 4.170755 2.935020 14 H 3.278699 4.136416 3.329024 2.494967 1.756184 15 C 3.380773 5.467144 5.467140 3.953219 2.889948 16 C 1.550127 3.300038 3.857234 3.484598 3.359101 17 C 2.531114 3.857228 3.300036 2.179855 2.761280 18 H 3.549826 5.730558 5.730546 4.104801 2.360075 19 H 2.176036 3.322744 4.142986 4.180009 4.427267 20 H 3.298907 4.142961 3.322727 2.474649 3.739300 21 H 4.359467 6.415975 6.415973 4.821175 3.857912 22 O 3.495594 5.196211 4.590760 2.809188 2.616111 23 O 2.504066 4.590762 5.196211 4.344288 3.504346 11 12 13 14 15 11 H 0.000000 12 H 2.513077 0.000000 13 H 1.756186 2.494968 0.000000 14 H 2.935018 4.170759 2.341907 0.000000 15 C 2.889963 3.953233 4.372793 4.372784 0.000000 16 C 2.761277 2.179854 3.471269 3.959603 2.327693 17 C 3.359109 3.484598 3.959604 3.471273 2.327691 18 H 2.360105 4.104832 3.960068 3.960049 1.097244 19 H 3.739294 2.474648 4.308239 4.912533 3.100856 20 H 4.427272 4.179998 4.912525 4.308238 3.100864 21 H 3.857922 4.821184 5.423779 5.423772 1.093309 22 O 3.504378 4.344298 4.580783 3.948646 1.421089 23 O 2.616086 2.809187 3.948627 4.580759 1.421088 16 17 18 19 20 16 C 0.000000 17 C 1.549480 0.000000 18 H 2.937234 2.937227 0.000000 19 H 1.093479 2.209598 3.876316 0.000000 20 H 2.209598 1.093479 3.876316 2.379267 0.000000 21 H 3.155728 3.155728 1.807618 3.691931 3.691945 22 O 2.373573 1.437536 2.072472 3.103011 2.037395 23 O 1.437538 2.373575 2.072470 2.037397 3.103027 21 22 23 21 H 0.000000 22 O 2.050536 0.000000 23 O 2.050538 2.302283 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 2.027633 -0.668272 -0.668389 2 6 0 2.027629 0.668314 -0.668356 3 6 0 0.799485 1.291932 -0.028502 4 6 0 0.703091 0.776645 1.431569 5 6 0 0.703098 -0.776710 1.431534 6 6 0 0.799494 -1.291929 -0.028562 7 1 0 2.824690 -1.286846 -1.072493 8 1 0 2.824682 1.286913 -1.072429 9 1 0 0.825419 2.384885 -0.054300 10 1 0 -0.202122 1.180647 1.897501 11 1 0 -0.202109 -1.180742 1.897448 12 1 0 0.825436 -2.384881 -0.054411 13 1 0 1.550991 -1.170994 2.001049 14 1 0 1.550977 1.170912 2.001106 15 6 0 -2.306600 -0.000006 0.307208 16 6 0 -0.425933 -0.774725 -0.824628 17 6 0 -0.425935 0.774755 -0.824599 18 1 0 -2.183539 -0.000016 1.397530 19 1 0 -0.407639 -1.189600 -1.836182 20 1 0 -0.407624 1.189667 -1.836137 21 1 0 -3.363756 -0.000006 0.028380 22 8 0 -1.690455 1.151144 -0.253785 23 8 0 -1.690444 -1.151139 -0.253804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131400 1.1749719 1.0761045 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 675.8602647182 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000141 0.000001 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584501770 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.002335970 -0.003885013 0.000508997 2 6 -0.002335911 0.003884820 0.000509172 3 6 0.000843193 0.000366250 -0.001043113 4 6 0.000469255 0.000854319 0.001453515 5 6 0.000469563 -0.000854428 0.001453037 6 6 0.000843241 -0.000365739 -0.001043006 7 1 0.000594323 0.000882881 -0.000153360 8 1 0.000594268 -0.000882898 -0.000153508 9 1 -0.000148689 0.000327024 0.000206508 10 1 -0.000183187 -0.000446520 -0.000569602 11 1 -0.000183118 0.000446507 -0.000569550 12 1 -0.000148566 -0.000327130 0.000206533 13 1 0.000096542 0.000524312 0.000124506 14 1 0.000096622 -0.000524415 0.000124328 15 6 0.008422239 0.000000301 -0.007955689 16 6 -0.004589201 -0.002782264 0.001415854 17 6 -0.004588331 0.002781871 0.001414993 18 1 -0.001888170 0.000000055 0.002514406 19 1 0.000663104 0.000469685 -0.000635589 20 1 0.000662892 -0.000469780 -0.000635526 21 1 -0.002140424 -0.000000099 0.001960115 22 8 0.002392884 -0.005038048 0.000434025 23 8 0.002393440 0.005038310 0.000432953 ------------------------------------------------------------------- Cartesian Forces: Max 0.008422239 RMS 0.002202899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005107888 RMS 0.000931013 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.33D-03 DEPred=-4.22D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6764D-01 Trust test= 1.03D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01261 0.01606 Eigenvalues --- 0.01845 0.01948 0.02881 0.03129 0.03601 Eigenvalues --- 0.04164 0.04407 0.04476 0.04915 0.04915 Eigenvalues --- 0.05176 0.05198 0.05458 0.06579 0.06941 Eigenvalues --- 0.07474 0.07643 0.07770 0.07806 0.08189 Eigenvalues --- 0.08429 0.08831 0.09162 0.10047 0.10240 Eigenvalues --- 0.11749 0.12067 0.12162 0.15549 0.15994 Eigenvalues --- 0.16328 0.19021 0.20794 0.23701 0.24192 Eigenvalues --- 0.25247 0.25772 0.27143 0.27758 0.27793 Eigenvalues --- 0.29956 0.32053 0.32905 0.32924 0.32942 Eigenvalues --- 0.33108 0.33157 0.33251 0.33289 0.33747 Eigenvalues --- 0.34368 0.35006 0.36131 0.36215 0.36265 Eigenvalues --- 0.39357 0.39454 0.51662 RFO step: Lambda=-5.92221551D-04 EMin= 3.65427729D-03 Quartic linear search produced a step of 0.10644. Iteration 1 RMS(Cart)= 0.00892983 RMS(Int)= 0.00009032 Iteration 2 RMS(Cart)= 0.00007438 RMS(Int)= 0.00004032 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52578 0.00265 -0.00110 0.00542 0.00432 2.53010 R2 2.87005 -0.00170 0.00020 -0.00625 -0.00605 2.86401 R3 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05504 R4 2.87005 -0.00170 0.00020 -0.00625 -0.00605 2.86401 R5 2.05384 -0.00001 0.00174 -0.00054 0.00120 2.05504 R6 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R7 2.06654 0.00032 -0.00273 0.00187 -0.00086 2.06568 R8 2.92932 -0.00013 -0.00072 -0.00003 -0.00074 2.92857 R9 2.93541 0.00055 0.00186 0.00093 0.00274 2.93816 R10 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R11 2.06900 -0.00005 -0.00175 0.00035 -0.00140 2.06759 R12 2.93159 0.00115 0.00011 0.00433 0.00443 2.93602 R13 2.06985 -0.00026 -0.00191 -0.00029 -0.00220 2.06765 R14 2.06900 -0.00005 -0.00175 0.00035 -0.00140 2.06759 R15 2.06654 0.00032 -0.00273 0.00188 -0.00086 2.06568 R16 2.92932 -0.00013 -0.00073 -0.00003 -0.00074 2.92857 R17 2.07349 0.00229 -0.00037 0.00759 0.00721 2.08070 R18 2.06605 0.00157 -0.00123 0.00550 0.00427 2.07032 R19 2.68547 -0.00402 -0.00352 -0.01164 -0.01512 2.67035 R20 2.68547 -0.00402 -0.00352 -0.01164 -0.01512 2.67035 R21 2.92809 0.00058 -0.00163 0.00644 0.00480 2.93290 R22 2.06638 0.00042 -0.00268 0.00220 -0.00048 2.06590 R23 2.71655 -0.00511 -0.00126 -0.01358 -0.01486 2.70170 R24 2.06638 0.00042 -0.00268 0.00220 -0.00048 2.06590 R25 2.71655 -0.00511 -0.00126 -0.01358 -0.01486 2.70169 A1 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A2 2.17628 -0.00116 -0.00288 -0.00802 -0.01090 2.16538 A3 2.11292 0.00103 0.00351 0.00499 0.00849 2.12142 A4 1.99393 0.00013 -0.00063 0.00297 0.00233 1.99627 A5 2.17628 -0.00116 -0.00288 -0.00802 -0.01090 2.16538 A6 2.11292 0.00103 0.00351 0.00499 0.00849 2.12142 A7 1.88638 0.00004 0.00132 -0.00064 0.00068 1.88707 A8 1.96196 0.00033 -0.00136 0.00450 0.00315 1.96511 A9 1.86074 -0.00064 0.00164 -0.00655 -0.00492 1.85582 A10 1.93441 -0.00006 0.00035 -0.00006 0.00026 1.93466 A11 1.90014 0.00007 -0.00077 0.00004 -0.00073 1.89941 A12 1.91780 0.00023 -0.00109 0.00234 0.00125 1.91905 A13 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A14 1.90625 -0.00025 -0.00006 -0.00449 -0.00456 1.90170 A15 1.89849 0.00036 -0.00139 0.00608 0.00470 1.90318 A16 1.94858 -0.00018 0.00132 -0.00538 -0.00409 1.94449 A17 1.93919 -0.00030 0.00105 -0.00284 -0.00180 1.93738 A18 1.86075 0.00028 0.00018 0.00471 0.00487 1.86562 A19 1.90936 0.00012 -0.00111 0.00217 0.00106 1.91042 A20 1.94858 -0.00018 0.00132 -0.00538 -0.00409 1.94449 A21 1.93919 -0.00030 0.00105 -0.00284 -0.00180 1.93738 A22 1.90625 -0.00025 -0.00006 -0.00449 -0.00456 1.90170 A23 1.89848 0.00036 -0.00139 0.00608 0.00470 1.90318 A24 1.86075 0.00028 0.00018 0.00470 0.00487 1.86562 A25 1.88638 0.00004 0.00132 -0.00064 0.00068 1.88706 A26 1.96196 0.00033 -0.00136 0.00450 0.00315 1.96511 A27 1.86074 -0.00064 0.00164 -0.00655 -0.00492 1.85583 A28 1.93441 -0.00006 0.00035 -0.00006 0.00026 1.93466 A29 1.90013 0.00007 -0.00077 0.00004 -0.00073 1.89940 A30 1.91780 0.00023 -0.00109 0.00234 0.00125 1.91905 A31 1.94107 -0.00226 -0.00803 -0.02231 -0.03032 1.91074 A32 1.92160 0.00034 0.00102 0.00508 0.00604 1.92764 A33 1.92160 0.00034 0.00102 0.00508 0.00605 1.92764 A34 1.89501 0.00030 0.00229 0.00483 0.00697 1.90198 A35 1.89501 0.00030 0.00229 0.00483 0.00697 1.90198 A36 1.88845 0.00107 0.00190 0.00316 0.00498 1.89343 A37 1.91096 0.00026 -0.00038 0.00170 0.00131 1.91227 A38 1.91267 0.00002 -0.00409 0.00248 -0.00178 1.91090 A39 1.98678 -0.00028 0.00382 -0.00718 -0.00336 1.98342 A40 1.95997 -0.00020 -0.00337 -0.00303 -0.00651 1.95346 A41 1.83572 -0.00052 -0.00007 -0.00252 -0.00263 1.83309 A42 1.85741 0.00069 0.00457 0.00823 0.01289 1.87029 A43 1.91096 0.00026 -0.00038 0.00170 0.00131 1.91227 A44 1.91267 0.00002 -0.00409 0.00248 -0.00177 1.91089 A45 1.98679 -0.00028 0.00382 -0.00718 -0.00336 1.98343 A46 1.95997 -0.00020 -0.00337 -0.00303 -0.00651 1.95346 A47 1.83572 -0.00052 -0.00007 -0.00252 -0.00263 1.83309 A48 1.85741 0.00069 0.00457 0.00823 0.01289 1.87029 A49 1.90292 -0.00003 -0.00082 -0.00119 -0.00198 1.90094 A50 1.90292 -0.00003 -0.00082 -0.00119 -0.00198 1.90094 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13051 -0.00015 0.00057 -0.00638 -0.00579 3.12473 D3 -3.13052 0.00015 -0.00057 0.00639 0.00579 -3.12473 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.01193 0.00027 -0.00087 0.00429 0.00342 -1.00851 D6 3.13079 0.00010 -0.00135 0.00189 0.00055 3.13135 D7 1.02837 0.00004 -0.00029 0.00063 0.00038 1.02875 D8 2.11902 0.00011 -0.00038 -0.00193 -0.00234 2.11669 D9 -0.02143 -0.00006 -0.00087 -0.00433 -0.00521 -0.02664 D10 -2.12386 -0.00013 0.00019 -0.00559 -0.00538 -2.12924 D11 1.01194 -0.00027 0.00087 -0.00430 -0.00343 1.00851 D12 -3.13079 -0.00010 0.00135 -0.00189 -0.00055 -3.13135 D13 -1.02837 -0.00004 0.00029 -0.00064 -0.00038 -1.02875 D14 -2.11902 -0.00011 0.00038 0.00192 0.00234 -2.11669 D15 0.02143 0.00006 0.00087 0.00433 0.00521 0.02664 D16 2.12385 0.00013 -0.00019 0.00559 0.00538 2.12924 D17 -0.96073 0.00027 -0.00062 0.00466 0.00403 -0.95670 D18 -3.09829 0.00058 -0.00150 0.01281 0.01131 -3.08699 D19 1.16037 0.00019 -0.00090 0.00629 0.00540 1.16578 D20 -3.11793 -0.00014 -0.00003 -0.00049 -0.00054 -3.11847 D21 1.02769 0.00018 -0.00092 0.00766 0.00673 1.03443 D22 -0.99683 -0.00022 -0.00031 0.00114 0.00083 -0.99600 D23 1.05392 -0.00043 0.00161 -0.00338 -0.00178 1.05214 D24 -1.08364 -0.00012 0.00073 0.00477 0.00549 -1.07815 D25 -3.10816 -0.00051 0.00133 -0.00175 -0.00041 -3.10857 D26 0.97624 0.00008 -0.00004 -0.00052 -0.00054 0.97570 D27 -1.18070 0.00014 0.00745 0.00049 0.00789 -1.17281 D28 3.02504 -0.00057 0.00197 -0.00705 -0.00507 3.01997 D29 -1.05491 0.00034 -0.00206 0.00367 0.00162 -1.05329 D30 3.07134 0.00040 0.00543 0.00469 0.01005 3.08139 D31 0.99389 -0.00031 -0.00006 -0.00285 -0.00291 0.99098 D32 3.10679 0.00023 -0.00130 0.00227 0.00098 3.10778 D33 0.94985 0.00028 0.00619 0.00328 0.00942 0.95927 D34 -1.12759 -0.00043 0.00071 -0.00426 -0.00354 -1.13114 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.11207 0.00036 -0.00004 0.00768 0.00765 -2.10443 D37 2.09635 0.00033 -0.00179 0.00719 0.00539 2.10174 D38 2.11207 -0.00036 0.00004 -0.00768 -0.00764 2.10442 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07477 -0.00003 -0.00175 -0.00049 -0.00225 -2.07702 D41 -2.09635 -0.00033 0.00179 -0.00718 -0.00539 -2.10174 D42 2.07476 0.00003 0.00175 0.00049 0.00226 2.07702 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.96073 -0.00027 0.00062 -0.00466 -0.00403 0.95670 D45 3.11793 0.00014 0.00003 0.00049 0.00054 3.11847 D46 -1.05392 0.00043 -0.00161 0.00338 0.00178 -1.05214 D47 3.09829 -0.00058 0.00150 -0.01281 -0.01131 3.08699 D48 -1.02769 -0.00018 0.00092 -0.00766 -0.00674 -1.03443 D49 1.08364 0.00012 -0.00073 -0.00476 -0.00549 1.07815 D50 -1.16037 -0.00019 0.00090 -0.00629 -0.00540 -1.16577 D51 0.99683 0.00022 0.00031 -0.00114 -0.00083 0.99600 D52 3.10816 0.00051 -0.00133 0.00175 0.00041 3.10857 D53 -0.97623 -0.00008 0.00004 0.00052 0.00053 -0.97569 D54 1.18072 -0.00014 -0.00745 -0.00050 -0.00790 1.17282 D55 -3.02502 0.00057 -0.00197 0.00704 0.00506 -3.01996 D56 1.05492 -0.00034 0.00206 -0.00368 -0.00163 1.05329 D57 -3.07132 -0.00040 -0.00543 -0.00470 -0.01006 -3.08138 D58 -0.99387 0.00031 0.00006 0.00284 0.00290 -0.99097 D59 -3.10678 -0.00023 0.00130 -0.00227 -0.00099 -3.10777 D60 -0.94984 -0.00028 -0.00619 -0.00329 -0.00942 -0.95926 D61 1.12761 0.00043 -0.00071 0.00425 0.00354 1.13115 D62 1.77942 0.00102 0.00309 -0.00089 0.00225 1.78166 D63 -2.37497 -0.00137 -0.00471 -0.02217 -0.02697 -2.40193 D64 -0.32137 -0.00025 0.00014 -0.01205 -0.01196 -0.33333 D65 -1.77943 -0.00102 -0.00309 0.00089 -0.00224 -1.78167 D66 2.37495 0.00137 0.00471 0.02217 0.02697 2.40193 D67 0.32136 0.00025 -0.00014 0.01205 0.01196 0.33332 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12881 0.00008 -0.00805 0.00232 -0.00569 2.12312 D70 -2.14146 0.00050 -0.00430 0.00915 0.00486 -2.13659 D71 -2.12884 -0.00008 0.00805 -0.00231 0.00570 -2.12314 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 2.01290 0.00041 0.00375 0.00683 0.01056 2.02346 D74 2.14143 -0.00050 0.00430 -0.00913 -0.00485 2.13658 D75 -2.01293 -0.00041 -0.00375 -0.00681 -0.01055 -2.02348 D76 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 1.89876 -0.00016 0.00194 -0.01017 -0.00820 1.89055 D78 -0.19309 0.00002 0.00034 -0.00653 -0.00618 -0.19927 D79 -2.27577 0.00018 0.00207 -0.00575 -0.00356 -2.27933 D80 -1.89873 0.00016 -0.00194 0.01016 0.00819 -1.89054 D81 0.19312 -0.00002 -0.00034 0.00651 0.00617 0.19929 D82 2.27580 -0.00018 -0.00207 0.00573 0.00355 2.27934 Item Value Threshold Converged? Maximum Force 0.005108 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.059481 0.001800 NO RMS Displacement 0.008944 0.001200 NO Predicted change in Energy=-3.411752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586071 0.048027 -0.007169 2 6 0 -1.586079 1.386897 -0.007139 3 6 0 -2.809434 2.012424 0.632439 4 6 0 -2.908643 1.494811 2.093993 5 6 0 -2.908633 -0.059996 2.093958 6 6 0 -2.809420 -0.577542 0.632381 7 1 0 -0.780806 -0.561126 -0.411025 8 1 0 -0.780821 1.996077 -0.410968 9 1 0 -2.784076 3.104958 0.607534 10 1 0 -3.818741 1.894224 2.551559 11 1 0 -3.818725 -0.459441 2.551507 12 1 0 -2.784048 -1.670075 0.607427 13 1 0 -2.064873 -0.452169 2.669610 14 1 0 -2.064890 1.886970 2.669665 15 6 0 -5.891799 0.717422 0.969680 16 6 0 -4.032061 -0.058559 -0.166041 17 6 0 -4.032069 1.493462 -0.166010 18 1 0 -5.768760 0.717406 2.063845 19 1 0 -4.005518 -0.466745 -1.179859 20 1 0 -4.005519 1.901689 -1.179811 21 1 0 -6.959023 0.717420 0.722085 22 8 0 -5.289160 1.864157 0.405195 23 8 0 -5.289145 -0.429288 0.405162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338870 0.000000 3 C 2.400952 1.515567 0.000000 4 C 2.873545 2.485071 1.553675 0.000000 5 C 2.485070 2.873544 2.537873 1.554807 0.000000 6 C 1.515566 2.400952 2.589965 2.537873 1.553675 7 H 1.087483 2.146248 3.439085 3.876813 3.324714 8 H 2.146248 1.087483 2.281280 3.324714 3.876813 9 H 3.340344 2.182831 1.093112 2.194915 3.498843 10 H 3.865274 3.433525 2.171564 1.094155 2.203785 11 H 3.433525 3.865274 3.288101 2.203785 1.094155 12 H 2.182831 3.340344 3.682671 3.498843 2.194915 13 H 2.764886 3.282742 3.283087 2.198640 1.094124 14 H 3.282745 2.764889 2.172642 1.094124 2.198640 15 C 4.465604 4.465602 3.360318 3.281407 3.281411 16 C 2.453460 2.845597 2.534039 2.963575 2.523824 17 C 2.845596 2.453459 1.549734 2.523826 2.963578 18 H 4.715087 4.715083 3.533214 2.964040 2.964048 19 H 2.737501 3.265723 3.295651 3.971012 3.476561 20 H 3.265713 2.737492 2.174196 3.476561 3.971011 21 H 5.463379 5.463378 4.347891 4.346498 4.346501 22 O 4.145026 3.756409 2.494527 2.941991 3.495882 23 O 3.756408 4.145023 3.487488 3.495868 2.941980 6 7 8 9 10 6 C 0.000000 7 H 2.281280 0.000000 8 H 3.439085 2.557203 0.000000 9 H 3.682671 4.300084 2.505991 0.000000 10 H 3.288100 4.902519 4.244514 2.513094 0.000000 11 H 2.171565 4.244513 4.902519 4.189806 2.353665 12 H 1.093113 2.505991 4.300084 4.775033 4.189805 13 H 2.172642 3.339314 4.139162 4.174035 2.931817 14 H 3.283088 4.139166 3.339316 2.500621 1.757839 15 C 3.360323 5.446401 5.446398 3.935661 2.860904 16 C 1.549733 3.298977 3.853840 3.487654 3.353240 17 C 2.534040 3.853838 3.298975 2.180086 2.755231 18 H 3.533224 5.713082 5.713076 4.090182 2.329235 19 H 2.174198 3.316440 4.129813 4.176572 4.419563 20 H 3.295645 4.129801 3.316430 2.476768 3.736049 21 H 4.347894 6.410069 6.410067 4.810785 3.820106 22 O 3.487495 5.183962 4.583519 2.802852 2.601905 23 O 2.494523 4.583520 5.183961 4.336730 3.488240 11 12 13 14 15 11 H 0.000000 12 H 2.513094 0.000000 13 H 1.757840 2.500621 0.000000 14 H 2.931816 4.174037 2.339140 0.000000 15 C 2.860912 3.935669 4.347767 4.347761 0.000000 16 C 2.755229 2.180086 3.473569 3.961827 2.313144 17 C 3.353244 3.487654 3.961828 3.473570 2.313143 18 H 2.329252 4.090198 3.931111 3.931100 1.101061 19 H 3.736046 2.476769 4.311001 4.911704 3.095291 20 H 4.419565 4.176567 4.911700 4.311000 3.095295 21 H 3.820112 4.810790 5.395693 5.395689 1.095569 22 O 3.488257 4.336736 4.570446 3.940084 1.413088 23 O 2.601892 2.802851 3.940074 4.570432 1.413088 16 17 18 19 20 16 C 0.000000 17 C 1.552021 0.000000 18 H 2.930979 2.930975 0.000000 19 H 1.093227 2.207036 3.877222 0.000000 20 H 2.207035 1.093227 3.877222 2.368434 0.000000 21 H 3.155633 3.155633 1.793614 3.707132 3.707140 22 O 2.367160 1.429675 2.072721 3.097295 2.039948 23 O 1.429675 2.367160 2.072720 2.039949 3.097303 21 22 23 21 H 0.000000 22 O 2.050333 0.000000 23 O 2.050335 2.293445 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 2.020084 -0.669426 -0.666027 2 6 0 2.020081 0.669444 -0.666016 3 6 0 0.796057 1.294984 -0.027731 4 6 0 0.695312 0.777392 1.433725 5 6 0 0.695317 -0.777415 1.433712 6 6 0 0.796063 -1.294982 -0.027753 7 1 0 2.825770 -1.278587 -1.069030 8 1 0 2.825764 1.278615 -1.069008 9 1 0 0.821446 2.387518 -0.052625 10 1 0 -0.215264 1.176814 1.890330 11 1 0 -0.215256 -1.176850 1.890311 12 1 0 0.821457 -2.387515 -0.052665 13 1 0 1.538471 -1.169583 2.010255 14 1 0 1.538463 1.169556 2.010276 15 6 0 -2.286665 -0.000002 0.306293 16 6 0 -0.425739 -0.776006 -0.827465 17 6 0 -0.425740 0.776015 -0.827455 18 1 0 -2.164773 -0.000004 1.400587 19 1 0 -0.398132 -1.184206 -1.841248 20 1 0 -0.398126 1.184228 -1.841234 21 1 0 -3.353628 -0.000004 0.057577 22 8 0 -1.683429 1.146722 -0.257575 23 8 0 -1.683422 -1.146723 -0.257577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115657 1.1830248 1.0837414 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 677.1221095889 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.21D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000692 0.000000 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=164758057. 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) = -500.584850539 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 0.000025116 -0.001070034 0.000233864 2 6 0.000025167 0.001070043 0.000234090 3 6 0.001112851 -0.000595090 -0.000408214 4 6 0.000143445 -0.000257844 -0.000118358 5 6 0.000143474 0.000257864 -0.000118523 6 6 0.001113068 0.000595101 -0.000407956 7 1 -0.000187520 0.000435145 0.000045225 8 1 -0.000187488 -0.000435116 0.000045200 9 1 -0.000149390 0.000603940 0.000172184 10 1 -0.000333980 0.000113725 0.000194243 11 1 -0.000333985 -0.000113768 0.000194284 12 1 -0.000149401 -0.000603922 0.000172161 13 1 0.000316853 0.000007981 0.000061000 14 1 0.000316890 -0.000008009 0.000060946 15 6 -0.000278792 0.000000057 -0.000580315 16 6 -0.000810608 -0.001268092 0.000975327 17 6 -0.000810095 0.001267960 0.000975009 18 1 0.000037821 0.000000021 0.000822231 19 1 -0.000135439 -0.000281494 -0.000622486 20 1 -0.000135579 0.000281509 -0.000622550 21 1 -0.000832001 -0.000000092 0.000008927 22 8 0.000554814 -0.001252736 -0.000657924 23 8 0.000554779 0.001252850 -0.000658362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268092 RMS 0.000561408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836252 RMS 0.000281741 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= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-02 DXNew= 8.4853D-01 2.5473D-01 Trust test= 1.02D+00 RLast= 8.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01279 0.01609 Eigenvalues --- 0.01831 0.01970 0.02799 0.03131 0.03616 Eigenvalues --- 0.04183 0.04407 0.04465 0.04929 0.04972 Eigenvalues --- 0.05200 0.05205 0.05545 0.06555 0.06885 Eigenvalues --- 0.07450 0.07644 0.07760 0.07798 0.08198 Eigenvalues --- 0.08456 0.08766 0.08870 0.10195 0.10268 Eigenvalues --- 0.11830 0.12033 0.12238 0.14971 0.15985 Eigenvalues --- 0.16309 0.19024 0.20788 0.23678 0.24187 Eigenvalues --- 0.25478 0.25782 0.27278 0.27764 0.27805 Eigenvalues --- 0.30068 0.32622 0.32905 0.32940 0.32942 Eigenvalues --- 0.33111 0.33157 0.33254 0.33289 0.33742 Eigenvalues --- 0.34292 0.35731 0.36094 0.36215 0.36757 Eigenvalues --- 0.38171 0.39337 0.51234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.63606575D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02910 -0.02910 Iteration 1 RMS(Cart)= 0.00481892 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00001018 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 2.53010 0.00053 0.00013 0.00128 0.00140 2.53150 R2 2.86401 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R3 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R4 2.86401 -0.00029 -0.00018 -0.00110 -0.00128 2.86273 R5 2.05504 -0.00040 0.00004 -0.00093 -0.00089 2.05415 R6 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R7 2.06568 0.00060 -0.00002 0.00159 0.00156 2.06725 R8 2.92857 0.00083 -0.00002 0.00295 0.00293 2.93151 R9 2.93816 -0.00005 0.00008 -0.00016 -0.00008 2.93808 R10 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R11 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R12 2.93602 0.00016 0.00013 0.00071 0.00084 2.93686 R13 2.06765 0.00040 -0.00006 0.00098 0.00091 2.06856 R14 2.06759 0.00027 -0.00004 0.00063 0.00059 2.06818 R15 2.06568 0.00060 -0.00002 0.00159 0.00156 2.06725 R16 2.92857 0.00083 -0.00002 0.00296 0.00293 2.93151 R17 2.08070 0.00082 0.00021 0.00280 0.00301 2.08372 R18 2.07032 0.00081 0.00012 0.00256 0.00268 2.07301 R19 2.67035 -0.00015 -0.00044 -0.00138 -0.00182 2.66853 R20 2.67035 -0.00015 -0.00044 -0.00138 -0.00182 2.66853 R21 2.93290 0.00083 0.00014 0.00306 0.00320 2.93610 R22 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06776 R23 2.70170 -0.00042 -0.00043 -0.00193 -0.00237 2.69933 R24 2.06590 0.00068 -0.00001 0.00187 0.00185 2.06775 R25 2.70169 -0.00042 -0.00043 -0.00193 -0.00236 2.69933 A1 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A2 2.16538 -0.00029 -0.00032 -0.00259 -0.00291 2.16247 A3 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A4 1.99627 0.00005 0.00007 0.00037 0.00044 1.99671 A5 2.16538 -0.00029 -0.00032 -0.00259 -0.00291 2.16247 A6 2.12142 0.00024 0.00025 0.00223 0.00248 2.12390 A7 1.88707 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A8 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A9 1.85582 0.00005 -0.00014 0.00011 -0.00004 1.85579 A10 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A11 1.89941 0.00021 -0.00002 0.00138 0.00136 1.90077 A12 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A13 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A14 1.90170 0.00003 -0.00013 0.00081 0.00068 1.90237 A15 1.90318 -0.00006 0.00014 -0.00096 -0.00083 1.90236 A16 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A17 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A18 1.86562 0.00006 0.00014 0.00103 0.00117 1.86679 A19 1.91042 0.00009 0.00003 0.00036 0.00039 1.91081 A20 1.94449 -0.00007 -0.00012 0.00031 0.00019 1.94468 A21 1.93738 -0.00005 -0.00005 -0.00153 -0.00158 1.93580 A22 1.90170 0.00003 -0.00013 0.00081 0.00068 1.90237 A23 1.90318 -0.00006 0.00014 -0.00096 -0.00083 1.90236 A24 1.86562 0.00006 0.00014 0.00103 0.00117 1.86679 A25 1.88706 -0.00025 0.00002 -0.00167 -0.00165 1.88542 A26 1.96511 0.00014 0.00009 0.00200 0.00209 1.96720 A27 1.85583 0.00005 -0.00014 0.00010 -0.00004 1.85579 A28 1.93466 -0.00004 0.00001 -0.00144 -0.00143 1.93323 A29 1.89940 0.00021 -0.00002 0.00138 0.00136 1.90077 A30 1.91905 -0.00010 0.00004 -0.00032 -0.00028 1.91877 A31 1.91074 -0.00014 -0.00088 -0.00280 -0.00368 1.90706 A32 1.92764 0.00015 0.00018 0.00036 0.00053 1.92818 A33 1.92764 0.00015 0.00018 0.00036 0.00053 1.92817 A34 1.90198 0.00033 0.00020 0.00258 0.00279 1.90476 A35 1.90198 0.00033 0.00020 0.00258 0.00278 1.90476 A36 1.89343 -0.00081 0.00015 -0.00299 -0.00285 1.89058 A37 1.91227 -0.00015 0.00004 -0.00049 -0.00046 1.91182 A38 1.91090 -0.00011 -0.00005 -0.00090 -0.00095 1.90995 A39 1.98342 0.00070 -0.00010 0.00576 0.00566 1.98908 A40 1.95346 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A41 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83129 A42 1.87029 -0.00020 0.00037 -0.00148 -0.00111 1.86919 A43 1.91227 -0.00015 0.00004 -0.00049 -0.00045 1.91182 A44 1.91089 -0.00011 -0.00005 -0.00090 -0.00095 1.90994 A45 1.98343 0.00070 -0.00010 0.00575 0.00566 1.98908 A46 1.95346 0.00017 -0.00019 -0.00117 -0.00136 1.95210 A47 1.83309 -0.00041 -0.00008 -0.00172 -0.00180 1.83129 A48 1.87029 -0.00020 0.00037 -0.00148 -0.00111 1.86919 A49 1.90094 0.00084 -0.00006 0.00365 0.00360 1.90454 A50 1.90094 0.00084 -0.00006 0.00365 0.00360 1.90454 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12473 -0.00002 -0.00017 0.00127 0.00110 3.12582 D3 -3.12473 0.00002 0.00017 -0.00127 -0.00110 -3.12582 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00851 -0.00004 0.00010 -0.00052 -0.00042 -1.00893 D6 3.13135 0.00011 0.00002 0.00116 0.00118 3.13253 D7 1.02875 0.00012 0.00001 0.00032 0.00033 1.02908 D8 2.11669 -0.00007 -0.00007 0.00066 0.00059 2.11728 D9 -0.02664 0.00008 -0.00015 0.00234 0.00219 -0.02445 D10 -2.12924 0.00009 -0.00016 0.00150 0.00134 -2.12790 D11 1.00851 0.00004 -0.00010 0.00052 0.00042 1.00893 D12 -3.13135 -0.00011 -0.00002 -0.00116 -0.00118 -3.13253 D13 -1.02875 -0.00012 -0.00001 -0.00032 -0.00033 -1.02908 D14 -2.11669 0.00007 0.00007 -0.00066 -0.00059 -2.11728 D15 0.02664 -0.00008 0.00015 -0.00234 -0.00219 0.02445 D16 2.12924 -0.00009 0.00016 -0.00150 -0.00134 2.12790 D17 -0.95670 -0.00004 0.00012 -0.00041 -0.00029 -0.95699 D18 -3.08699 -0.00004 0.00033 -0.00152 -0.00119 -3.08818 D19 1.16578 -0.00009 0.00016 -0.00267 -0.00251 1.16327 D20 -3.11847 -0.00002 -0.00002 -0.00085 -0.00086 -3.11933 D21 1.03443 -0.00001 0.00020 -0.00196 -0.00177 1.03266 D22 -0.99600 -0.00006 0.00002 -0.00311 -0.00308 -0.99908 D23 1.05214 0.00000 -0.00005 -0.00045 -0.00050 1.05164 D24 -1.07815 0.00000 0.00016 -0.00156 -0.00140 -1.07955 D25 -3.10857 -0.00005 -0.00001 -0.00271 -0.00272 -3.11129 D26 0.97570 -0.00001 -0.00002 -0.00023 -0.00025 0.97546 D27 -1.17281 -0.00005 0.00023 0.00213 0.00236 -1.17044 D28 3.01997 -0.00018 -0.00015 0.00087 0.00072 3.02069 D29 -1.05329 0.00015 0.00005 0.00098 0.00103 -1.05226 D30 3.08139 0.00011 0.00029 0.00334 0.00364 3.08502 D31 0.99098 -0.00002 -0.00008 0.00208 0.00199 0.99297 D32 3.10778 0.00013 0.00003 0.00207 0.00210 3.10988 D33 0.95927 0.00009 0.00027 0.00444 0.00471 0.96398 D34 -1.13114 -0.00004 -0.00010 0.00317 0.00307 -1.12807 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10443 -0.00005 0.00022 -0.00145 -0.00123 -2.10565 D37 2.10174 -0.00005 0.00016 -0.00193 -0.00177 2.09996 D38 2.10442 0.00005 -0.00022 0.00145 0.00123 2.10565 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07702 0.00000 -0.00007 -0.00048 -0.00055 -2.07757 D41 -2.10174 0.00005 -0.00016 0.00194 0.00178 -2.09996 D42 2.07702 0.00000 0.00007 0.00048 0.00055 2.07757 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95670 0.00004 -0.00012 0.00041 0.00029 0.95699 D45 3.11847 0.00002 0.00002 0.00085 0.00086 3.11933 D46 -1.05214 0.00000 0.00005 0.00045 0.00050 -1.05164 D47 3.08699 0.00004 -0.00033 0.00152 0.00119 3.08818 D48 -1.03443 0.00001 -0.00020 0.00196 0.00177 -1.03266 D49 1.07815 0.00000 -0.00016 0.00156 0.00140 1.07955 D50 -1.16577 0.00009 -0.00016 0.00266 0.00251 -1.16327 D51 0.99600 0.00006 -0.00002 0.00310 0.00308 0.99908 D52 3.10857 0.00005 0.00001 0.00271 0.00272 3.11129 D53 -0.97569 0.00001 0.00002 0.00023 0.00024 -0.97545 D54 1.17282 0.00005 -0.00023 -0.00214 -0.00237 1.17045 D55 -3.01996 0.00018 0.00015 -0.00087 -0.00073 -3.02069 D56 1.05329 -0.00015 -0.00005 -0.00098 -0.00103 1.05226 D57 -3.08138 -0.00011 -0.00029 -0.00335 -0.00364 -3.08502 D58 -0.99097 0.00002 0.00008 -0.00208 -0.00200 -0.99297 D59 -3.10777 -0.00013 -0.00003 -0.00208 -0.00210 -3.10988 D60 -0.95926 -0.00009 -0.00027 -0.00444 -0.00472 -0.96398 D61 1.13115 0.00004 0.00010 -0.00317 -0.00307 1.12807 D62 1.78166 -0.00009 0.00007 0.00113 0.00120 1.78286 D63 -2.40193 0.00004 -0.00078 -0.00047 -0.00125 -2.40319 D64 -0.33333 0.00015 -0.00035 0.00238 0.00203 -0.33129 D65 -1.78167 0.00009 -0.00007 -0.00113 -0.00119 -1.78286 D66 2.40193 -0.00004 0.00078 0.00047 0.00126 2.40318 D67 0.33332 -0.00015 0.00035 -0.00238 -0.00203 0.33129 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12312 -0.00013 -0.00017 -0.00225 -0.00242 2.12071 D70 -2.13659 -0.00051 0.00014 -0.00557 -0.00543 -2.14202 D71 -2.12314 0.00013 0.00017 0.00226 0.00242 -2.12071 D72 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D73 2.02346 -0.00038 0.00031 -0.00332 -0.00301 2.02045 D74 2.13658 0.00051 -0.00014 0.00558 0.00544 2.14202 D75 -2.02348 0.00038 -0.00031 0.00333 0.00302 -2.02046 D76 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D77 1.89055 -0.00006 -0.00024 0.00254 0.00230 1.89286 D78 -0.19927 0.00000 -0.00018 0.00106 0.00088 -0.19839 D79 -2.27933 0.00010 -0.00010 0.00398 0.00387 -2.27546 D80 -1.89054 0.00006 0.00024 -0.00255 -0.00231 -1.89285 D81 0.19929 0.00000 0.00018 -0.00107 -0.00089 0.19840 D82 2.27934 -0.00010 0.00010 -0.00398 -0.00388 2.27546 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.027626 0.001800 NO RMS Displacement 0.004816 0.001200 NO Predicted change in Energy=-3.110632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586728 0.047655 -0.006764 2 6 0 -1.586735 1.387268 -0.006734 3 6 0 -2.808433 2.013126 0.634084 4 6 0 -2.903423 1.494790 2.096135 5 6 0 -2.903415 -0.059973 2.096101 6 6 0 -2.808419 -0.578244 0.634027 7 1 0 -0.781229 -0.558613 -0.413211 8 1 0 -0.781242 1.993563 -0.413155 9 1 0 -2.784125 3.106553 0.611026 10 1 0 -3.811959 1.894571 2.557620 11 1 0 -3.811947 -0.459783 2.557568 12 1 0 -2.784100 -1.671670 0.610921 13 1 0 -2.056221 -0.450643 2.668315 14 1 0 -2.056233 1.885444 2.668366 15 6 0 -5.899676 0.717420 0.963152 16 6 0 -4.033498 -0.059406 -0.163768 17 6 0 -4.033506 1.494310 -0.163736 18 1 0 -5.783379 0.717399 2.059658 19 1 0 -4.005748 -0.466578 -1.179019 20 1 0 -4.005755 1.901525 -1.178969 21 1 0 -6.967627 0.717419 0.712424 22 8 0 -5.292466 1.862199 0.402011 23 8 0 -5.292453 -0.427332 0.401968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339613 0.000000 3 C 2.401317 1.514890 0.000000 4 C 2.872293 2.483402 1.554120 0.000000 5 C 2.483402 2.872293 2.538554 1.554763 0.000000 6 C 1.514889 2.401317 2.591369 2.538554 1.554120 7 H 1.087010 2.144882 3.438056 3.875177 3.323998 8 H 2.144882 1.087010 2.281796 3.323998 3.875177 9 H 3.342496 2.184333 1.093941 2.194894 3.499510 10 H 3.865076 3.432912 2.172812 1.094637 2.204245 11 H 3.432913 3.865076 3.289698 2.204245 1.094637 12 H 2.184333 3.342496 3.684949 3.499510 2.194894 13 H 2.761298 3.279363 3.282388 2.197692 1.094435 14 H 3.279363 2.761299 2.172651 1.094435 2.197692 15 C 4.471111 4.471111 3.367925 3.296284 3.296285 16 C 2.454138 2.846783 2.536285 2.966439 2.526677 17 C 2.846782 2.454138 1.551286 2.526678 2.966439 18 H 4.725519 4.725518 3.544217 2.983256 2.983258 19 H 2.736836 3.265366 3.296943 3.973502 3.479494 20 H 3.265362 2.736832 2.175591 3.479494 3.973501 21 H 5.469907 5.469907 4.357050 4.363108 4.363109 22 O 4.146343 3.758334 2.499411 2.951707 3.503178 23 O 3.758333 4.146342 3.489995 3.503173 2.951702 6 7 8 9 10 6 C 0.000000 7 H 2.281796 0.000000 8 H 3.438056 2.552176 0.000000 9 H 3.684949 4.300477 2.509828 0.000000 10 H 3.289698 4.901967 4.245062 2.512881 0.000000 11 H 2.172812 4.245062 4.901967 4.190967 2.354354 12 H 1.093941 2.509828 4.300477 4.778223 4.190967 13 H 2.172651 3.336625 4.134630 4.173239 2.931706 14 H 3.282389 4.134631 3.336625 2.500717 1.759239 15 C 3.367927 5.451709 5.451708 3.941904 2.878641 16 C 1.551286 3.299801 3.854094 3.490635 3.357538 17 C 2.536285 3.854094 3.299800 2.181865 2.759541 18 H 3.544220 5.724054 5.724052 4.099038 2.349509 19 H 2.175592 3.315487 4.127502 4.178981 4.424370 20 H 3.296941 4.127498 3.315483 2.479628 3.741618 21 H 4.357051 6.416139 6.416138 4.818706 3.840400 22 O 3.489997 5.184224 4.586163 2.807824 2.615263 23 O 2.499410 4.586163 5.184224 4.338635 3.497131 11 12 13 14 15 11 H 0.000000 12 H 2.512881 0.000000 13 H 1.759239 2.500717 0.000000 14 H 2.931705 4.173239 2.336087 0.000000 15 C 2.878643 3.941907 4.363954 4.363953 0.000000 16 C 2.759540 2.181865 3.476117 3.963963 2.314309 17 C 3.357538 3.490635 3.963963 3.476118 2.314309 18 H 2.349514 4.099044 3.953036 3.953032 1.102656 19 H 3.741616 2.479628 4.313107 4.912737 3.094788 20 H 4.424370 4.178979 4.912735 4.313106 3.094789 21 H 3.840401 4.818708 5.414036 5.414035 1.096988 22 O 3.497137 4.338637 4.578062 3.950963 1.412127 23 O 2.615256 2.807824 3.950958 4.578057 1.412127 16 17 18 19 20 16 C 0.000000 17 C 1.553716 0.000000 18 H 2.934133 2.934131 0.000000 19 H 1.094209 2.208314 3.879537 0.000000 20 H 2.208314 1.094209 3.879537 2.368102 0.000000 21 H 3.159158 3.159159 1.793734 3.708387 3.708390 22 O 2.365940 1.428423 2.073489 3.094915 2.038791 23 O 1.428424 2.365941 2.073488 2.038792 3.094919 21 22 23 21 H 0.000000 22 O 2.052570 0.000000 23 O 2.052570 2.289531 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 2.017709 -0.669803 -0.672279 2 6 0 2.017709 0.669810 -0.672275 3 6 0 0.797508 1.295685 -0.028629 4 6 0 0.705916 0.777377 1.433649 5 6 0 0.705917 -0.777386 1.433644 6 6 0 0.797509 -1.295684 -0.028637 7 1 0 2.822259 -1.276083 -1.080588 8 1 0 2.822257 1.276093 -1.080579 9 1 0 0.821767 2.389112 -0.051764 10 1 0 -0.201543 1.177171 1.897238 11 1 0 -0.201541 -1.177184 1.897230 12 1 0 0.821770 -2.389111 -0.051779 13 1 0 1.554437 -1.168049 2.003893 14 1 0 1.554435 1.168038 2.003901 15 6 0 -2.292967 -0.000001 0.307652 16 6 0 -0.429419 -0.776856 -0.823591 17 6 0 -0.429420 0.776860 -0.823587 18 1 0 -2.174121 -0.000001 1.403885 19 1 0 -0.404032 -1.184047 -1.838896 20 1 0 -0.404029 1.184056 -1.838890 21 1 0 -3.361499 -0.000001 0.059409 22 8 0 -1.687059 1.144766 -0.254921 23 8 0 -1.687057 -1.144765 -0.254921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116155 1.1797078 1.0812251 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 676.7341900348 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.28D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 -0.001513 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=164758057. 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) = -500.584876172 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078334 0.000006229 0.000005762 2 6 -0.000078368 -0.000006220 0.000005746 3 6 0.000165096 -0.000129046 -0.000054220 4 6 -0.000080467 -0.000173314 -0.000141501 5 6 -0.000080407 0.000173331 -0.000141596 6 6 0.000165205 0.000129060 -0.000054106 7 1 -0.000060734 0.000054195 0.000022011 8 1 -0.000060726 -0.000054193 0.000022019 9 1 -0.000027853 0.000069070 0.000038261 10 1 -0.000135212 0.000009322 0.000078905 11 1 -0.000135203 -0.000009361 0.000078915 12 1 -0.000027869 -0.000069061 0.000038246 13 1 0.000028012 -0.000071647 0.000015253 14 1 0.000028026 0.000071635 0.000015222 15 6 -0.000052115 -0.000000009 0.000595106 16 6 -0.000173744 -0.000355710 0.000056214 17 6 -0.000173549 0.000355640 0.000056126 18 1 0.000146999 0.000000051 0.000008294 19 1 0.000000153 -0.000108950 -0.000043921 20 1 0.000000099 0.000108910 -0.000043959 21 1 0.000117361 -0.000000029 -0.000265250 22 8 0.000256814 0.000254844 -0.000145624 23 8 0.000256818 -0.000254747 -0.000145904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595106 RMS 0.000143613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327854 RMS 0.000089175 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= -2.56D-05 DEPred=-3.11D-05 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6268D-02 Trust test= 8.24D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01123 0.01282 0.01610 Eigenvalues --- 0.01828 0.01998 0.02941 0.03131 0.03611 Eigenvalues --- 0.04185 0.04414 0.04522 0.04928 0.04931 Eigenvalues --- 0.05187 0.05198 0.05728 0.06549 0.06889 Eigenvalues --- 0.07447 0.07644 0.07762 0.07814 0.08128 Eigenvalues --- 0.08172 0.08871 0.09505 0.10261 0.10294 Eigenvalues --- 0.11818 0.11997 0.12223 0.14568 0.15987 Eigenvalues --- 0.16330 0.19028 0.21041 0.23985 0.24199 Eigenvalues --- 0.25495 0.25784 0.27742 0.27807 0.28324 Eigenvalues --- 0.30263 0.32552 0.32905 0.32942 0.32947 Eigenvalues --- 0.33053 0.33148 0.33157 0.33289 0.33478 Eigenvalues --- 0.33879 0.35270 0.36086 0.36215 0.36235 Eigenvalues --- 0.38299 0.39340 0.51069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.82301313D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84440 0.16865 -0.01305 Iteration 1 RMS(Cart)= 0.00206218 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53150 0.00002 -0.00016 -0.00001 -0.00017 2.53133 R2 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R3 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R4 2.86273 -0.00009 0.00012 -0.00053 -0.00041 2.86232 R5 2.05415 -0.00008 0.00015 -0.00040 -0.00024 2.05391 R6 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93675 R7 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R8 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R9 2.93808 -0.00009 0.00005 -0.00034 -0.00029 2.93779 R10 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R11 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R12 2.93686 -0.00003 -0.00007 -0.00003 -0.00011 2.93675 R13 2.06856 0.00015 -0.00017 0.00061 0.00044 2.06900 R14 2.06818 0.00006 -0.00011 0.00028 0.00017 2.06835 R15 2.06725 0.00007 -0.00025 0.00050 0.00025 2.06750 R16 2.93151 -0.00021 -0.00047 0.00021 -0.00026 2.93125 R17 2.08372 0.00002 -0.00037 0.00055 0.00017 2.08389 R18 2.07301 -0.00005 -0.00036 0.00035 -0.00001 2.07299 R19 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R20 2.66853 0.00023 0.00009 0.00034 0.00043 2.66896 R21 2.93610 0.00033 -0.00044 0.00217 0.00173 2.93783 R22 2.06776 0.00008 -0.00029 0.00060 0.00030 2.06806 R23 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 R24 2.06775 0.00008 -0.00029 0.00060 0.00030 2.06806 R25 2.69933 -0.00031 0.00017 -0.00078 -0.00061 2.69872 A1 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A2 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A3 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A4 1.99671 0.00002 -0.00004 0.00016 0.00012 1.99683 A5 2.16247 -0.00002 0.00031 -0.00055 -0.00024 2.16223 A6 2.12390 0.00000 -0.00028 0.00040 0.00013 2.12402 A7 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A8 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A9 1.85579 0.00003 -0.00006 0.00048 0.00043 1.85621 A10 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A11 1.90077 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A12 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A13 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A14 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A15 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A16 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A17 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A18 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A19 1.91081 0.00003 -0.00005 0.00013 0.00009 1.91090 A20 1.94468 -0.00001 -0.00008 -0.00025 -0.00034 1.94434 A21 1.93580 -0.00001 0.00022 0.00016 0.00039 1.93619 A22 1.90237 0.00002 -0.00016 0.00037 0.00021 1.90258 A23 1.90236 -0.00004 0.00019 -0.00051 -0.00032 1.90204 A24 1.86679 0.00000 -0.00012 0.00009 -0.00003 1.86676 A25 1.88542 0.00005 0.00027 0.00041 0.00067 1.88609 A26 1.96720 0.00003 -0.00028 0.00075 0.00047 1.96767 A27 1.85579 0.00003 -0.00006 0.00048 0.00043 1.85621 A28 1.93323 0.00000 0.00023 -0.00061 -0.00038 1.93285 A29 1.90077 -0.00011 -0.00022 -0.00088 -0.00110 1.89966 A30 1.91877 0.00000 0.00006 -0.00016 -0.00010 1.91867 A31 1.90706 0.00022 0.00018 0.00149 0.00167 1.90873 A32 1.92818 -0.00003 0.00000 0.00035 0.00035 1.92853 A33 1.92817 -0.00003 0.00000 0.00035 0.00035 1.92852 A34 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90357 A35 1.90476 -0.00016 -0.00034 -0.00084 -0.00119 1.90358 A36 1.89058 0.00017 0.00051 -0.00056 -0.00006 1.89053 A37 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A38 1.90995 0.00006 0.00012 0.00025 0.00038 1.91032 A39 1.98908 -0.00018 -0.00092 -0.00030 -0.00122 1.98786 A40 1.95210 0.00000 0.00013 0.00084 0.00096 1.95307 A41 1.83129 0.00009 0.00025 -0.00040 -0.00016 1.83114 A42 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86950 A43 1.91182 -0.00002 0.00009 -0.00035 -0.00026 1.91156 A44 1.90994 0.00006 0.00012 0.00025 0.00038 1.91032 A45 1.98908 -0.00018 -0.00092 -0.00030 -0.00122 1.98786 A46 1.95210 0.00000 0.00013 0.00084 0.00096 1.95307 A47 1.83129 0.00009 0.00025 -0.00040 -0.00016 1.83114 A48 1.86919 0.00005 0.00034 -0.00002 0.00032 1.86950 A49 1.90454 -0.00019 -0.00059 0.00034 -0.00025 1.90429 A50 1.90454 -0.00019 -0.00059 0.00034 -0.00025 1.90429 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12582 -0.00003 -0.00025 0.00053 0.00029 3.12611 D3 -3.12582 0.00003 0.00025 -0.00053 -0.00029 -3.12611 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00893 0.00009 0.00011 0.00058 0.00069 -1.00824 D6 3.13253 0.00003 -0.00018 0.00057 0.00039 3.13292 D7 1.02908 0.00000 -0.00005 0.00000 -0.00004 1.02903 D8 2.11728 0.00006 -0.00012 0.00109 0.00097 2.11824 D9 -0.02445 0.00001 -0.00041 0.00108 0.00067 -0.02378 D10 -2.12790 -0.00003 -0.00028 0.00051 0.00023 -2.12766 D11 1.00893 -0.00009 -0.00011 -0.00058 -0.00069 1.00824 D12 -3.13253 -0.00003 0.00018 -0.00057 -0.00039 -3.13292 D13 -1.02908 0.00000 0.00005 0.00000 0.00004 -1.02903 D14 -2.11728 -0.00006 0.00012 -0.00109 -0.00096 -2.11824 D15 0.02445 -0.00001 0.00041 -0.00108 -0.00067 0.02378 D16 2.12790 0.00003 0.00028 -0.00051 -0.00023 2.12766 D17 -0.95699 0.00008 0.00010 0.00055 0.00065 -0.95634 D18 -3.08818 0.00005 0.00033 0.00054 0.00088 -3.08730 D19 1.16327 0.00006 0.00046 0.00052 0.00098 1.16424 D20 -3.11933 0.00000 0.00013 -0.00027 -0.00014 -3.11948 D21 1.03266 -0.00002 0.00036 -0.00028 0.00008 1.03274 D22 -0.99908 -0.00001 0.00049 -0.00031 0.00018 -0.99890 D23 1.05164 0.00008 0.00005 0.00088 0.00093 1.05257 D24 -1.07955 0.00006 0.00029 0.00087 0.00116 -1.07839 D25 -3.11129 0.00006 0.00042 0.00084 0.00126 -3.11003 D26 0.97546 -0.00003 0.00003 -0.00029 -0.00026 0.97520 D27 -1.17044 -0.00006 -0.00026 -0.00127 -0.00153 -1.17198 D28 3.02069 -0.00005 -0.00018 -0.00122 -0.00140 3.01929 D29 -1.05226 -0.00005 -0.00014 -0.00058 -0.00072 -1.05298 D30 3.08502 -0.00008 -0.00043 -0.00156 -0.00199 3.08303 D31 0.99297 -0.00006 -0.00035 -0.00151 -0.00186 0.99111 D32 3.10988 0.00003 -0.00031 0.00083 0.00052 3.11039 D33 0.96398 0.00000 -0.00061 -0.00015 -0.00076 0.96322 D34 -1.12807 0.00001 -0.00052 -0.00010 -0.00063 -1.12870 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10565 -0.00004 0.00029 -0.00039 -0.00010 -2.10576 D37 2.09996 -0.00004 0.00035 -0.00044 -0.00010 2.09987 D38 2.10565 0.00004 -0.00029 0.00039 0.00010 2.10576 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07757 0.00001 0.00006 -0.00005 0.00001 -2.07756 D41 -2.09996 0.00004 -0.00035 0.00044 0.00010 -2.09987 D42 2.07757 -0.00001 -0.00006 0.00005 -0.00001 2.07756 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95699 -0.00008 -0.00010 -0.00055 -0.00065 0.95634 D45 3.11933 0.00000 -0.00013 0.00027 0.00014 3.11948 D46 -1.05164 -0.00008 -0.00005 -0.00088 -0.00093 -1.05257 D47 3.08818 -0.00005 -0.00033 -0.00054 -0.00088 3.08730 D48 -1.03266 0.00002 -0.00036 0.00028 -0.00008 -1.03274 D49 1.07955 -0.00006 -0.00029 -0.00087 -0.00116 1.07839 D50 -1.16327 -0.00006 -0.00046 -0.00052 -0.00098 -1.16424 D51 0.99908 0.00001 -0.00049 0.00031 -0.00018 0.99890 D52 3.11129 -0.00006 -0.00042 -0.00084 -0.00126 3.11003 D53 -0.97545 0.00003 -0.00003 0.00029 0.00026 -0.97520 D54 1.17045 0.00006 0.00027 0.00126 0.00153 1.17198 D55 -3.02069 0.00005 0.00018 0.00122 0.00140 -3.01929 D56 1.05226 0.00005 0.00014 0.00058 0.00072 1.05298 D57 -3.08502 0.00008 0.00044 0.00156 0.00199 -3.08303 D58 -0.99297 0.00006 0.00035 0.00151 0.00186 -0.99111 D59 -3.10988 -0.00003 0.00031 -0.00083 -0.00052 -3.11039 D60 -0.96398 0.00000 0.00061 0.00015 0.00076 -0.96322 D61 1.12807 -0.00001 0.00052 0.00010 0.00062 1.12870 D62 1.78286 -0.00003 -0.00016 -0.00152 -0.00168 1.78118 D63 -2.40319 0.00011 -0.00016 0.00000 -0.00016 -2.40334 D64 -0.33129 -0.00008 -0.00047 -0.00182 -0.00229 -0.33358 D65 -1.78286 0.00003 0.00016 0.00152 0.00168 -1.78118 D66 2.40318 -0.00011 0.00016 0.00000 0.00016 2.40334 D67 0.33129 0.00008 0.00047 0.00182 0.00229 0.33358 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12071 0.00006 0.00030 0.00064 0.00094 2.12164 D70 -2.14202 0.00017 0.00091 0.00079 0.00169 -2.14033 D71 -2.12071 -0.00006 -0.00030 -0.00063 -0.00093 -2.12165 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02045 0.00011 0.00061 0.00015 0.00076 2.02121 D74 2.14202 -0.00017 -0.00091 -0.00078 -0.00169 2.14032 D75 -2.02046 -0.00011 -0.00061 -0.00015 -0.00076 -2.02122 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89286 -0.00010 -0.00047 -0.00199 -0.00245 1.89041 D78 -0.19839 -0.00003 -0.00022 -0.00112 -0.00134 -0.19973 D79 -2.27546 -0.00010 -0.00065 -0.00187 -0.00252 -2.27797 D80 -1.89285 0.00010 0.00047 0.00198 0.00245 -1.89040 D81 0.19840 0.00003 0.00022 0.00112 0.00134 0.19973 D82 2.27546 0.00010 0.00065 0.00187 0.00252 2.27798 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.012568 0.001800 NO RMS Displacement 0.002063 0.001200 NO Predicted change in Energy=-3.876552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586356 0.047700 -0.006563 2 6 0 -1.586362 1.387222 -0.006534 3 6 0 -2.808272 2.013155 0.633292 4 6 0 -2.905780 1.494714 2.095080 5 6 0 -2.905771 -0.059896 2.095047 6 6 0 -2.808258 -0.578273 0.633236 7 1 0 -0.780650 -0.558278 -0.412690 8 1 0 -0.780663 1.993227 -0.412635 9 1 0 -2.784100 3.106728 0.610775 10 1 0 -3.815377 1.894236 2.555248 11 1 0 -3.815364 -0.459448 2.555197 12 1 0 -2.784075 -1.671845 0.610671 13 1 0 -2.059568 -0.450992 2.668603 14 1 0 -2.059580 1.885794 2.668654 15 6 0 -5.896325 0.717419 0.966049 16 6 0 -4.033126 -0.059864 -0.164895 17 6 0 -4.033134 1.494768 -0.164862 18 1 0 -5.776728 0.717398 2.062292 19 1 0 -4.006056 -0.468073 -1.179920 20 1 0 -4.006066 1.903020 -1.179869 21 1 0 -6.964603 0.717419 0.716748 22 8 0 -5.291057 1.862360 0.402572 23 8 0 -5.291045 -0.427492 0.402526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872566 2.483787 1.554064 0.000000 5 C 2.483787 2.872566 2.538458 1.554609 0.000000 6 C 1.514672 2.401147 2.591427 2.538459 1.554064 7 H 1.086881 2.144553 3.437673 3.875547 3.324646 8 H 2.144553 1.086881 2.281569 3.324646 3.875547 9 H 3.342656 2.184570 1.094072 2.194666 3.499339 10 H 3.865373 3.433409 2.173089 1.094869 2.204041 11 H 3.433408 3.865372 3.289638 2.204041 1.094869 12 H 2.184570 3.342656 3.685148 3.499339 2.194666 13 H 2.762089 3.280139 3.282540 2.197902 1.094524 14 H 3.280140 2.762090 2.172431 1.094524 2.197902 15 C 4.468818 4.468818 3.365372 3.289720 3.289721 16 C 2.454246 2.847067 2.536687 2.965655 2.525523 17 C 2.847066 2.454246 1.551149 2.525523 2.965656 18 H 4.721004 4.721003 3.540164 2.974498 2.974500 19 H 2.738200 3.267089 3.298320 3.973508 3.478885 20 H 3.267087 2.738198 2.175866 3.478885 3.973508 21 H 5.467837 5.467837 4.354421 4.356378 4.356379 22 O 4.145503 3.757378 2.498038 2.947762 3.499875 23 O 3.757378 4.145503 3.489151 3.499872 2.947759 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437673 2.551505 0.000000 9 H 3.685148 4.300414 2.510181 0.000000 10 H 3.289638 4.902351 4.245894 2.512896 0.000000 11 H 2.173089 4.245894 4.902351 4.190691 2.353683 12 H 1.094072 2.510181 4.300414 4.778573 4.190691 13 H 2.172431 3.337890 4.135677 4.173365 2.931861 14 H 3.282540 4.135678 3.337890 2.500095 1.759475 15 C 3.365373 5.449630 5.449629 3.939665 2.870679 16 C 1.551148 3.299761 3.854228 3.491280 3.356352 17 C 2.536687 3.854228 3.299760 2.181768 2.757896 18 H 3.540166 5.719588 5.719586 4.095318 2.339840 19 H 2.175867 3.316629 4.129151 4.180785 4.423611 20 H 3.298319 4.129148 3.316626 2.479621 3.739992 21 H 4.354422 6.414383 6.414382 4.816288 3.831789 22 O 3.489152 5.183427 4.585341 2.806535 2.610108 23 O 2.498037 4.585341 5.183427 4.338071 3.493169 11 12 13 14 15 11 H 0.000000 12 H 2.512896 0.000000 13 H 1.759475 2.500095 0.000000 14 H 2.931861 4.173365 2.336786 0.000000 15 C 2.870680 3.939667 4.357130 4.357129 0.000000 16 C 2.757896 2.181768 3.475144 3.963517 2.314026 17 C 3.356353 3.491280 3.963517 3.475144 2.314026 18 H 2.339844 4.095321 3.943353 3.943350 1.102747 19 H 3.739991 2.479621 4.312799 4.913347 3.095754 20 H 4.423612 4.180784 4.913346 4.312799 3.095755 21 H 3.831789 4.816290 5.406874 5.406873 1.096981 22 O 3.493173 4.338072 4.574824 3.946913 1.412354 23 O 2.610104 2.806535 3.946910 4.574821 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554633 0.000000 18 H 2.933368 2.933367 0.000000 19 H 1.094368 2.209937 3.879762 0.000000 20 H 2.209937 1.094368 3.879762 2.371093 0.000000 21 H 3.158325 3.158325 1.794863 3.708873 3.708874 22 O 2.366296 1.428103 2.074002 3.096195 2.038867 23 O 1.428103 2.366296 2.074001 2.038867 3.096197 21 22 23 21 H 0.000000 22 O 2.051914 0.000000 23 O 2.051914 2.289852 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 2.018636 -0.669759 -0.669543 2 6 0 2.018635 0.669763 -0.669540 3 6 0 0.797435 1.295714 -0.028380 4 6 0 0.701536 0.777302 1.433525 5 6 0 0.701536 -0.777307 1.433522 6 6 0 0.797436 -1.295714 -0.028385 7 1 0 2.823891 -1.275749 -1.076546 8 1 0 2.823890 1.275756 -1.076541 9 1 0 0.821587 2.389287 -0.050946 10 1 0 -0.207552 1.176838 1.894687 11 1 0 -0.207551 -1.176846 1.894682 12 1 0 0.821590 -2.389286 -0.050955 13 1 0 1.548370 -1.168396 2.006153 14 1 0 1.548368 1.168390 2.006158 15 6 0 -2.290256 0.000000 0.307806 16 6 0 -0.428308 -0.777315 -0.825176 17 6 0 -0.428309 0.777317 -0.825174 18 1 0 -2.169451 -0.000001 1.403916 19 1 0 -0.402359 -1.185544 -1.840222 20 1 0 -0.402357 1.185549 -1.840218 21 1 0 -3.358808 -0.000001 0.059682 22 8 0 -1.685605 1.144926 -0.256361 23 8 0 -1.685603 -1.144926 -0.256361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115011 1.1809885 1.0821787 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 676.8653167514 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000588 0.000000 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584879991 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069527 -0.000046434 0.000038280 2 6 -0.000069538 0.000046434 0.000038272 3 6 0.000071786 -0.000032802 -0.000026475 4 6 0.000002598 -0.000059012 0.000022051 5 6 0.000002627 0.000059012 0.000021991 6 6 0.000071841 0.000032827 -0.000026413 7 1 -0.000000631 -0.000008704 -0.000004559 8 1 -0.000000628 0.000008703 -0.000004555 9 1 -0.000000223 -0.000013199 0.000003758 10 1 0.000043166 0.000008648 -0.000010009 11 1 0.000043163 -0.000008659 -0.000009995 12 1 -0.000000230 0.000013197 0.000003747 13 1 -0.000010267 -0.000010655 0.000020212 14 1 -0.000010261 0.000010647 0.000020197 15 6 -0.000226803 -0.000000014 0.000206228 16 6 -0.000053608 -0.000087790 -0.000019850 17 6 -0.000053504 0.000087767 -0.000019903 18 1 0.000059302 0.000000022 -0.000115564 19 1 -0.000019379 0.000013862 0.000027390 20 1 -0.000019404 -0.000013893 0.000027372 21 1 0.000093309 -0.000000022 -0.000026422 22 8 0.000073106 0.000088923 -0.000082807 23 8 0.000073104 -0.000088858 -0.000082945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226803 RMS 0.000057694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109237 RMS 0.000024700 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= -3.82D-06 DEPred=-3.88D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2734D-02 Trust test= 9.85D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00616 0.01118 0.01260 0.01609 Eigenvalues --- 0.01827 0.01994 0.02974 0.03133 0.03612 Eigenvalues --- 0.04183 0.04416 0.04567 0.04931 0.05031 Eigenvalues --- 0.05185 0.05195 0.05826 0.06550 0.06911 Eigenvalues --- 0.07442 0.07645 0.07763 0.07817 0.08173 Eigenvalues --- 0.08772 0.08870 0.09283 0.10261 0.10341 Eigenvalues --- 0.11814 0.11993 0.12223 0.14561 0.15988 Eigenvalues --- 0.16320 0.19028 0.20665 0.23364 0.24197 Eigenvalues --- 0.25474 0.25783 0.27741 0.27808 0.28779 Eigenvalues --- 0.29797 0.32403 0.32905 0.32937 0.32942 Eigenvalues --- 0.33155 0.33157 0.33289 0.33356 0.33849 Eigenvalues --- 0.34714 0.35314 0.36082 0.36215 0.36697 Eigenvalues --- 0.37052 0.39336 0.51071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.98996344D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01383 -0.01401 -0.00773 0.00791 Iteration 1 RMS(Cart)= 0.00021428 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 -0.00004 0.00008 0.00004 2.53137 R2 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R3 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R4 2.86232 -0.00009 0.00004 -0.00034 -0.00030 2.86202 R5 2.05391 0.00001 -0.00001 0.00001 0.00000 2.05390 R6 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R7 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R8 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R9 2.93779 -0.00003 -0.00003 -0.00017 -0.00019 2.93759 R10 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R11 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R12 2.93675 0.00003 -0.00004 0.00013 0.00009 2.93684 R13 2.06900 -0.00004 0.00002 -0.00010 -0.00008 2.06893 R14 2.06835 0.00001 0.00001 0.00002 0.00004 2.06839 R15 2.06750 -0.00001 0.00001 -0.00003 -0.00002 2.06748 R16 2.93125 0.00005 0.00000 0.00016 0.00016 2.93141 R17 2.08389 -0.00011 -0.00006 -0.00027 -0.00032 2.08357 R18 2.07299 -0.00008 -0.00003 -0.00022 -0.00025 2.07274 R19 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R20 2.66896 0.00009 0.00013 0.00019 0.00031 2.66927 R21 2.93783 0.00007 -0.00001 0.00034 0.00033 2.93816 R22 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R23 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 R24 2.06806 -0.00003 0.00001 -0.00008 -0.00007 2.06799 R25 2.69872 -0.00005 0.00011 -0.00028 -0.00017 2.69855 A1 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A2 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A3 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A4 1.99683 0.00001 -0.00002 0.00002 0.00000 1.99683 A5 2.16223 0.00000 0.00008 -0.00004 0.00004 2.16227 A6 2.12402 -0.00001 -0.00007 0.00002 -0.00004 2.12398 A7 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A8 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A9 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A10 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A11 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A12 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A13 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A14 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A15 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A16 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A17 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A18 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A19 1.91090 0.00000 -0.00001 -0.00001 -0.00001 1.91089 A20 1.94434 0.00002 0.00003 0.00010 0.00012 1.94446 A21 1.93619 0.00000 0.00002 0.00006 0.00008 1.93627 A22 1.90258 -0.00001 0.00004 -0.00010 -0.00006 1.90252 A23 1.90204 0.00001 -0.00004 0.00014 0.00010 1.90214 A24 1.86676 -0.00001 -0.00004 -0.00019 -0.00023 1.86653 A25 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A26 1.96767 0.00000 -0.00002 0.00002 0.00000 1.96768 A27 1.85621 0.00000 0.00004 -0.00012 -0.00007 1.85614 A28 1.93285 0.00000 -0.00001 -0.00009 -0.00010 1.93276 A29 1.89966 0.00004 -0.00001 0.00025 0.00024 1.89990 A30 1.91867 -0.00002 -0.00001 -0.00003 -0.00004 1.91863 A31 1.90873 0.00006 0.00026 0.00047 0.00073 1.90946 A32 1.92853 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A33 1.92852 -0.00002 -0.00004 -0.00019 -0.00023 1.92830 A34 1.90357 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A35 1.90358 -0.00001 -0.00007 -0.00007 -0.00014 1.90344 A36 1.89053 0.00000 -0.00004 0.00003 -0.00001 1.89052 A37 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A38 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A39 1.98786 0.00001 0.00001 0.00011 0.00011 1.98797 A40 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A41 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A42 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A43 1.91156 -0.00002 -0.00001 -0.00010 -0.00012 1.91144 A44 1.91032 0.00001 0.00002 0.00010 0.00012 1.91044 A45 1.98786 0.00001 0.00001 0.00010 0.00011 1.98797 A46 1.95307 0.00000 0.00007 -0.00006 0.00000 1.95307 A47 1.83114 0.00002 0.00002 0.00003 0.00005 1.83119 A48 1.86950 -0.00002 -0.00010 -0.00007 -0.00017 1.86933 A49 1.90429 -0.00002 0.00001 -0.00013 -0.00012 1.90417 A50 1.90429 -0.00002 0.00001 -0.00013 -0.00012 1.90417 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00005 0.00008 0.00013 3.12624 D3 -3.12611 0.00000 -0.00005 -0.00008 -0.00013 -3.12624 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 -0.00001 -0.00002 -0.00001 -0.00003 -1.00828 D6 3.13292 0.00000 0.00000 0.00010 0.00010 3.13302 D7 1.02903 0.00002 0.00000 0.00020 0.00020 1.02923 D8 2.11824 -0.00001 0.00003 0.00006 0.00009 2.11834 D9 -0.02378 0.00000 0.00005 0.00018 0.00023 -0.02355 D10 -2.12766 0.00002 0.00005 0.00028 0.00032 -2.12734 D11 1.00824 0.00001 0.00002 0.00001 0.00003 1.00828 D12 -3.13292 0.00000 0.00000 -0.00010 -0.00010 -3.13302 D13 -1.02903 -0.00002 0.00000 -0.00020 -0.00020 -1.02923 D14 -2.11824 0.00001 -0.00003 -0.00006 -0.00009 -2.11834 D15 0.02378 0.00000 -0.00005 -0.00018 -0.00023 0.02355 D16 2.12766 -0.00002 -0.00005 -0.00028 -0.00032 2.12734 D17 -0.95634 0.00000 -0.00002 0.00000 -0.00002 -0.95636 D18 -3.08730 -0.00001 -0.00008 -0.00005 -0.00012 -3.08743 D19 1.16424 0.00000 -0.00003 0.00016 0.00013 1.16437 D20 -3.11948 0.00001 0.00000 0.00005 0.00005 -3.11943 D21 1.03274 0.00000 -0.00005 0.00000 -0.00005 1.03269 D22 -0.99890 0.00001 0.00000 0.00021 0.00020 -0.99869 D23 1.05257 0.00001 0.00003 -0.00002 0.00001 1.05258 D24 -1.07839 -0.00001 -0.00003 -0.00007 -0.00010 -1.07849 D25 -3.11003 0.00001 0.00002 0.00014 0.00016 -3.10987 D26 0.97520 0.00000 0.00000 0.00011 0.00011 0.97531 D27 -1.17198 0.00001 -0.00008 0.00019 0.00011 -1.17187 D28 3.01929 0.00002 0.00002 0.00015 0.00017 3.01946 D29 -1.05298 0.00001 -0.00002 0.00008 0.00006 -1.05292 D30 3.08303 0.00001 -0.00011 0.00016 0.00005 3.08308 D31 0.99111 0.00002 0.00000 0.00011 0.00011 0.99122 D32 3.11039 0.00000 0.00000 0.00005 0.00005 3.11044 D33 0.96322 0.00000 -0.00009 0.00013 0.00004 0.96326 D34 -1.12870 0.00001 0.00002 0.00008 0.00010 -1.12860 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10576 0.00000 -0.00006 0.00007 0.00001 -2.10575 D37 2.09987 0.00001 -0.00004 0.00021 0.00017 2.10003 D38 2.10576 0.00000 0.00006 -0.00007 -0.00001 2.10575 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07756 0.00001 0.00002 0.00014 0.00016 -2.07740 D41 -2.09987 -0.00001 0.00004 -0.00021 -0.00017 -2.10003 D42 2.07756 -0.00001 -0.00002 -0.00014 -0.00016 2.07740 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95634 0.00000 0.00002 0.00000 0.00002 0.95636 D45 3.11948 -0.00001 0.00000 -0.00005 -0.00005 3.11943 D46 -1.05257 -0.00001 -0.00003 0.00002 -0.00001 -1.05258 D47 3.08730 0.00001 0.00008 0.00005 0.00012 3.08743 D48 -1.03274 0.00000 0.00005 0.00000 0.00005 -1.03269 D49 1.07839 0.00001 0.00003 0.00007 0.00010 1.07849 D50 -1.16424 0.00000 0.00003 -0.00016 -0.00013 -1.16437 D51 0.99890 -0.00001 0.00000 -0.00021 -0.00020 0.99869 D52 3.11003 -0.00001 -0.00002 -0.00014 -0.00016 3.10987 D53 -0.97520 0.00000 0.00000 -0.00011 -0.00011 -0.97531 D54 1.17198 -0.00001 0.00008 -0.00019 -0.00011 1.17187 D55 -3.01929 -0.00002 -0.00002 -0.00015 -0.00017 -3.01946 D56 1.05298 -0.00001 0.00002 -0.00008 -0.00006 1.05292 D57 -3.08303 -0.00001 0.00011 -0.00016 -0.00005 -3.08308 D58 -0.99111 -0.00002 0.00000 -0.00012 -0.00011 -0.99122 D59 -3.11039 0.00000 0.00000 -0.00005 -0.00005 -3.11044 D60 -0.96322 0.00000 0.00009 -0.00013 -0.00004 -0.96326 D61 1.12870 -0.00001 -0.00002 -0.00008 -0.00010 1.12860 D62 1.78118 -0.00004 -0.00004 -0.00079 -0.00083 1.78035 D63 -2.40334 0.00002 0.00021 -0.00036 -0.00015 -2.40350 D64 -0.33358 0.00001 0.00006 -0.00046 -0.00040 -0.33398 D65 -1.78118 0.00004 0.00004 0.00079 0.00083 -1.78035 D66 2.40334 -0.00002 -0.00021 0.00037 0.00015 2.40350 D67 0.33358 -0.00001 -0.00006 0.00046 0.00040 0.33398 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12164 0.00000 0.00006 0.00001 0.00007 2.12172 D70 -2.14033 -0.00001 -0.00001 -0.00009 -0.00010 -2.14043 D71 -2.12165 0.00000 -0.00006 -0.00001 -0.00007 -2.12172 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02121 -0.00001 -0.00007 -0.00010 -0.00017 2.02104 D74 2.14032 0.00001 0.00001 0.00009 0.00010 2.14043 D75 -2.02122 0.00001 0.00007 0.00010 0.00017 -2.02104 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89041 -0.00001 0.00003 -0.00032 -0.00029 1.89012 D78 -0.19973 0.00000 0.00003 -0.00027 -0.00024 -0.19997 D79 -2.27797 0.00000 -0.00001 -0.00018 -0.00019 -2.27816 D80 -1.89040 0.00001 -0.00003 0.00031 0.00028 -1.89012 D81 0.19973 0.00000 -0.00003 0.00027 0.00024 0.19997 D82 2.27798 0.00000 0.00001 0.00018 0.00018 2.27816 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001279 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-2.318257D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5147 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5147 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5541 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0941 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5511 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5546 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0945 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5541 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0949 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0945 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0941 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5511 -DE/DX = 0.0 ! ! R17 R(15,18) 1.1027 -DE/DX = -0.0001 ! ! R18 R(15,21) 1.097 -DE/DX = -0.0001 ! ! R19 R(15,22) 1.4124 -DE/DX = 0.0001 ! ! R20 R(15,23) 1.4124 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.5546 -DE/DX = 0.0001 ! ! R22 R(16,19) 1.0944 -DE/DX = 0.0 ! ! R23 R(16,23) 1.4281 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0944 -DE/DX = 0.0 ! ! R25 R(17,22) 1.4281 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.4098 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.8866 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4098 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.8866 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.6976 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.0648 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.7394 -DE/DX = 0.0 ! ! A9 A(2,3,17) 106.3532 -DE/DX = 0.0 ! ! A10 A(4,3,9) 110.7443 -DE/DX = 0.0 ! ! A11 A(4,3,17) 108.8426 -DE/DX = 0.0 ! ! A12 A(9,3,17) 109.9317 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.4864 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.0099 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.9787 -DE/DX = 0.0 ! ! A16 A(5,4,10) 111.4025 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.9353 -DE/DX = 0.0 ! ! A18 A(10,4,14) 106.9574 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.4864 -DE/DX = 0.0 ! ! A20 A(4,5,11) 111.4025 -DE/DX = 0.0 ! ! A21 A(4,5,13) 110.9353 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.0099 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.9786 -DE/DX = 0.0 ! ! A24 A(11,5,13) 106.9574 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.0648 -DE/DX = 0.0 ! ! A26 A(1,6,12) 112.7394 -DE/DX = 0.0 ! ! A27 A(1,6,16) 106.3532 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.7442 -DE/DX = 0.0 ! ! A29 A(5,6,16) 108.8426 -DE/DX = 0.0 ! ! A30 A(12,6,16) 109.9317 -DE/DX = 0.0 ! ! A31 A(18,15,21) 109.3621 -DE/DX = 0.0001 ! ! A32 A(18,15,22) 110.4964 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.4963 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.0668 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.0668 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.3191 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.524 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.4535 -DE/DX = 0.0 ! ! A39 A(6,16,23) 113.8959 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9025 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9165 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.1147 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.524 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.4534 -DE/DX = 0.0 ! ! A45 A(3,17,22) 113.896 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9025 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9165 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.1147 -DE/DX = 0.0 ! ! A49 A(15,22,17) 109.1076 -DE/DX = 0.0 ! ! A50 A(15,23,16) 109.1076 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.1129 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.1129 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -57.7681 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5029 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 58.9593 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 121.3664 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -1.3625 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -121.9062 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 57.7682 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -179.5029 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -58.9593 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -121.3664 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 1.3626 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 121.9062 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.7942 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -176.8895 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 66.7062 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -178.733 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 59.1718 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -57.2325 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 60.308 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -61.7872 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -178.1915 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 55.8747 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -67.1493 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 172.9927 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -60.3314 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 176.6446 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 56.7866 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.2124 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 55.1884 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -64.6696 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.6509 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) 120.3135 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) 120.6509 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) -119.0356 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.3136 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 119.0356 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 54.7943 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 178.733 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) -60.308 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 176.8895 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -59.1718 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) 61.7872 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) -66.7062 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) 57.2325 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) 178.1915 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) -55.8746 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 67.1494 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -172.9926 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) 60.3315 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) -176.6445 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -56.7865 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) -178.2123 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -55.1883 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 64.6697 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 102.0541 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -137.7015 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) -19.1128 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -102.0542 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 137.7014 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) 19.1127 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0001 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 121.5612 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -122.6318 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.5614 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0001 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 115.8069 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 122.6316 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -115.8071 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0001 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 108.3124 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) -11.4436 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -130.5183 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -108.3122 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) 11.4438 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 130.5185 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586356 0.047700 -0.006563 2 6 0 -1.586362 1.387222 -0.006534 3 6 0 -2.808272 2.013155 0.633292 4 6 0 -2.905780 1.494714 2.095080 5 6 0 -2.905771 -0.059896 2.095047 6 6 0 -2.808258 -0.578273 0.633236 7 1 0 -0.780650 -0.558278 -0.412690 8 1 0 -0.780663 1.993227 -0.412635 9 1 0 -2.784100 3.106728 0.610775 10 1 0 -3.815377 1.894236 2.555248 11 1 0 -3.815364 -0.459448 2.555197 12 1 0 -2.784075 -1.671845 0.610671 13 1 0 -2.059568 -0.450992 2.668603 14 1 0 -2.059580 1.885794 2.668654 15 6 0 -5.896325 0.717419 0.966049 16 6 0 -4.033126 -0.059864 -0.164895 17 6 0 -4.033134 1.494768 -0.164862 18 1 0 -5.776728 0.717398 2.062292 19 1 0 -4.006056 -0.468073 -1.179920 20 1 0 -4.006066 1.903020 -1.179869 21 1 0 -6.964603 0.717419 0.716748 22 8 0 -5.291057 1.862360 0.402572 23 8 0 -5.291045 -0.427492 0.402526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872566 2.483787 1.554064 0.000000 5 C 2.483787 2.872566 2.538458 1.554609 0.000000 6 C 1.514672 2.401147 2.591427 2.538459 1.554064 7 H 1.086881 2.144553 3.437673 3.875547 3.324646 8 H 2.144553 1.086881 2.281569 3.324646 3.875547 9 H 3.342656 2.184570 1.094072 2.194666 3.499339 10 H 3.865373 3.433409 2.173089 1.094869 2.204041 11 H 3.433408 3.865372 3.289638 2.204041 1.094869 12 H 2.184570 3.342656 3.685148 3.499339 2.194666 13 H 2.762089 3.280139 3.282540 2.197902 1.094524 14 H 3.280140 2.762090 2.172431 1.094524 2.197902 15 C 4.468818 4.468818 3.365372 3.289720 3.289721 16 C 2.454246 2.847067 2.536687 2.965655 2.525523 17 C 2.847066 2.454246 1.551149 2.525523 2.965656 18 H 4.721004 4.721003 3.540164 2.974498 2.974500 19 H 2.738200 3.267089 3.298320 3.973508 3.478885 20 H 3.267087 2.738198 2.175866 3.478885 3.973508 21 H 5.467837 5.467837 4.354421 4.356378 4.356379 22 O 4.145503 3.757378 2.498038 2.947762 3.499875 23 O 3.757378 4.145503 3.489151 3.499872 2.947759 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437673 2.551505 0.000000 9 H 3.685148 4.300414 2.510181 0.000000 10 H 3.289638 4.902351 4.245894 2.512896 0.000000 11 H 2.173089 4.245894 4.902351 4.190691 2.353683 12 H 1.094072 2.510181 4.300414 4.778573 4.190691 13 H 2.172431 3.337890 4.135677 4.173365 2.931861 14 H 3.282540 4.135678 3.337890 2.500095 1.759475 15 C 3.365373 5.449630 5.449629 3.939665 2.870679 16 C 1.551148 3.299761 3.854228 3.491280 3.356352 17 C 2.536687 3.854228 3.299760 2.181768 2.757896 18 H 3.540166 5.719588 5.719586 4.095318 2.339840 19 H 2.175867 3.316629 4.129151 4.180785 4.423611 20 H 3.298319 4.129148 3.316626 2.479621 3.739992 21 H 4.354422 6.414383 6.414382 4.816288 3.831789 22 O 3.489152 5.183427 4.585341 2.806535 2.610108 23 O 2.498037 4.585341 5.183427 4.338071 3.493169 11 12 13 14 15 11 H 0.000000 12 H 2.512896 0.000000 13 H 1.759475 2.500095 0.000000 14 H 2.931861 4.173365 2.336786 0.000000 15 C 2.870680 3.939667 4.357130 4.357129 0.000000 16 C 2.757896 2.181768 3.475144 3.963517 2.314026 17 C 3.356353 3.491280 3.963517 3.475144 2.314026 18 H 2.339844 4.095321 3.943353 3.943350 1.102747 19 H 3.739991 2.479621 4.312799 4.913347 3.095754 20 H 4.423612 4.180784 4.913346 4.312799 3.095755 21 H 3.831789 4.816290 5.406874 5.406873 1.096981 22 O 3.493173 4.338072 4.574824 3.946913 1.412354 23 O 2.610104 2.806535 3.946910 4.574821 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554633 0.000000 18 H 2.933368 2.933367 0.000000 19 H 1.094368 2.209937 3.879762 0.000000 20 H 2.209937 1.094368 3.879762 2.371093 0.000000 21 H 3.158325 3.158325 1.794863 3.708873 3.708874 22 O 2.366296 1.428103 2.074002 3.096195 2.038867 23 O 1.428103 2.366296 2.074001 2.038867 3.096197 21 22 23 21 H 0.000000 22 O 2.051914 0.000000 23 O 2.051914 2.289852 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 2.018636 -0.669759 -0.669543 2 6 0 2.018635 0.669763 -0.669540 3 6 0 0.797435 1.295714 -0.028380 4 6 0 0.701536 0.777302 1.433525 5 6 0 0.701536 -0.777307 1.433522 6 6 0 0.797436 -1.295714 -0.028385 7 1 0 2.823891 -1.275749 -1.076546 8 1 0 2.823890 1.275756 -1.076541 9 1 0 0.821587 2.389287 -0.050946 10 1 0 -0.207552 1.176838 1.894687 11 1 0 -0.207551 -1.176846 1.894682 12 1 0 0.821590 -2.389286 -0.050955 13 1 0 1.548370 -1.168396 2.006153 14 1 0 1.548368 1.168390 2.006158 15 6 0 -2.290256 0.000000 0.307806 16 6 0 -0.428308 -0.777315 -0.825176 17 6 0 -0.428309 0.777317 -0.825174 18 1 0 -2.169451 -0.000001 1.403916 19 1 0 -0.402359 -1.185544 -1.840222 20 1 0 -0.402357 1.185549 -1.840218 21 1 0 -3.358808 -0.000001 0.059682 22 8 0 -1.685605 1.144926 -0.256361 23 8 0 -1.685603 -1.144926 -0.256361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115011 1.1809885 1.0821787 ********************************************************************** 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 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 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 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 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 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39221 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44114 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15594 4.01865 4.17456 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978399 0.654521 -0.051474 -0.033367 -0.025715 0.345814 2 C 0.654521 4.978399 0.345814 -0.025715 -0.033367 -0.051474 3 C -0.051474 0.345814 5.070551 0.345633 -0.039855 0.009580 4 C -0.033367 -0.025715 0.345633 5.086301 0.357692 -0.039855 5 C -0.025715 -0.033367 -0.039855 0.357692 5.086301 0.345633 6 C 0.345814 -0.051474 0.009580 -0.039855 0.345633 5.070551 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.000880 0.005133 -0.033510 0.362106 -0.032809 0.001503 11 H 0.005133 0.000880 0.001503 -0.032809 0.362106 -0.033510 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 14 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 15 C -0.000127 -0.000127 0.001075 0.000601 0.000601 0.001075 16 C -0.033692 -0.017402 -0.048203 -0.024580 -0.025785 0.347112 17 C -0.017402 -0.033692 0.347112 -0.025785 -0.024580 -0.048203 18 H -0.000110 -0.000110 0.002676 -0.001134 -0.001134 0.002676 19 H 0.002430 0.001584 0.003266 0.000110 0.006120 -0.063393 20 H 0.001584 0.002430 -0.063393 0.006120 0.000110 0.003266 21 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 22 O 0.000846 0.002474 -0.045174 -0.001633 0.000883 -0.001098 23 O 0.002474 0.000846 -0.001098 0.000883 -0.001633 -0.045174 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.000880 0.005133 -0.035311 2 C -0.047069 0.366283 -0.035311 0.005133 0.000880 0.006776 3 C 0.005506 -0.041981 0.370090 -0.033510 0.001503 -0.000011 4 C -0.000176 0.003483 -0.040577 0.362106 -0.032809 0.005162 5 C 0.003483 -0.000176 0.005162 -0.032809 0.362106 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001503 -0.033510 0.370090 7 H 0.592959 -0.006582 -0.000131 0.000019 -0.000181 -0.005881 8 H -0.006582 0.592959 -0.005881 -0.000181 0.000019 -0.000131 9 H -0.000131 -0.005881 0.610101 -0.001201 -0.000134 0.000000 10 H 0.000019 -0.000181 -0.001201 0.587265 -0.009997 -0.000134 11 H -0.000181 0.000019 -0.000134 -0.009997 0.587265 -0.001201 12 H -0.005881 -0.000131 0.000000 -0.000134 -0.001201 0.610101 13 H 0.000493 -0.000003 -0.000145 0.004162 -0.035696 -0.002393 14 H -0.000003 0.000493 -0.002393 -0.035696 0.004162 -0.000145 15 C 0.000001 0.000001 -0.000360 -0.000480 -0.000480 -0.000360 16 C 0.002220 0.000008 0.005517 0.002526 -0.009894 -0.036973 17 C 0.000008 0.002220 -0.036973 -0.009894 0.002526 0.005517 18 H 0.000000 0.000000 0.000073 0.000190 0.000190 0.000073 19 H 0.000333 0.000010 -0.000168 -0.000040 0.000255 -0.004994 20 H 0.000010 0.000333 -0.004994 0.000255 -0.000040 -0.000168 21 H 0.000000 0.000000 -0.000002 0.000119 0.000119 -0.000002 22 O 0.000003 -0.000051 0.000839 0.009461 -0.000389 -0.000074 23 O -0.000051 0.000003 -0.000074 -0.000389 0.009461 0.000839 13 14 15 16 17 18 1 C -0.004798 0.002125 -0.000127 -0.033692 -0.017402 -0.000110 2 C 0.002125 -0.004798 -0.000127 -0.017402 -0.033692 -0.000110 3 C 0.001613 -0.030500 0.001075 -0.048203 0.347112 0.002676 4 C -0.030335 0.368588 0.000601 -0.024580 -0.025785 -0.001134 5 C 0.368588 -0.030335 0.000601 -0.025785 -0.024580 -0.001134 6 C -0.030500 0.001613 0.001075 0.347112 -0.048203 0.002676 7 H 0.000493 -0.000003 0.000001 0.002220 0.000008 0.000000 8 H -0.000003 0.000493 0.000001 0.000008 0.002220 0.000000 9 H -0.000145 -0.002393 -0.000360 0.005517 -0.036973 0.000073 10 H 0.004162 -0.035696 -0.000480 0.002526 -0.009894 0.000190 11 H -0.035696 0.004162 -0.000480 -0.009894 0.002526 0.000190 12 H -0.002393 -0.000145 -0.000360 -0.036973 0.005517 0.000073 13 H 0.591210 -0.010651 0.000015 0.004510 0.000201 0.000022 14 H -0.010651 0.591210 0.000015 0.000201 0.004510 0.000022 15 C 0.000015 0.000015 4.641971 -0.057772 -0.057772 0.352786 16 C 0.004510 0.000201 -0.057772 4.895967 0.330848 0.002011 17 C 0.000201 0.004510 -0.057772 0.330848 4.895966 0.002011 18 H 0.000022 0.000022 0.352786 0.002011 0.002011 0.701791 19 H -0.000159 0.000008 0.005694 0.375350 -0.036495 -0.000609 20 H 0.000008 -0.000159 0.005694 -0.036495 0.375350 -0.000609 21 H -0.000002 -0.000002 0.373224 0.002831 0.002831 -0.073479 22 O -0.000019 0.000158 0.264209 -0.032040 0.227051 -0.053408 23 O 0.000158 -0.000019 0.264209 0.227051 -0.032040 -0.053408 19 20 21 22 23 1 C 0.002430 0.001584 0.000015 0.000846 0.002474 2 C 0.001584 0.002430 0.000015 0.002474 0.000846 3 C 0.003266 -0.063393 -0.000426 -0.045174 -0.001098 4 C 0.000110 0.006120 0.000148 -0.001633 0.000883 5 C 0.006120 0.000110 0.000148 0.000883 -0.001633 6 C -0.063393 0.003266 -0.000426 -0.001098 -0.045174 7 H 0.000333 0.000010 0.000000 0.000003 -0.000051 8 H 0.000010 0.000333 0.000000 -0.000051 0.000003 9 H -0.000168 -0.004994 -0.000002 0.000839 -0.000074 10 H -0.000040 0.000255 0.000119 0.009461 -0.000389 11 H 0.000255 -0.000040 0.000119 -0.000389 0.009461 12 H -0.004994 -0.000168 -0.000002 -0.000074 0.000839 13 H -0.000159 0.000008 -0.000002 -0.000019 0.000158 14 H 0.000008 -0.000159 -0.000002 0.000158 -0.000019 15 C 0.005694 0.005694 0.373224 0.264209 0.264209 16 C 0.375350 -0.036495 0.002831 -0.032040 0.227051 17 C -0.036495 0.375350 0.002831 0.227051 -0.032040 18 H -0.000609 -0.000609 -0.073479 -0.053408 -0.053408 19 H 0.615004 -0.006017 0.000248 0.002697 -0.042461 20 H -0.006017 0.615004 0.000248 -0.042461 0.002697 21 H 0.000248 0.000248 0.617872 -0.033598 -0.033598 22 O 0.002697 -0.042461 -0.033598 8.257471 -0.048511 23 O -0.042461 0.002697 -0.033598 -0.048511 8.257472 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148796 4 C -0.280860 5 C -0.280860 6 C -0.148796 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.150711 11 H 0.150711 12 H 0.129801 13 H 0.141596 14 H 0.141596 15 C 0.206308 16 C 0.126685 17 C 0.126685 18 H 0.119479 19 H 0.141227 20 H 0.141227 21 H 0.143715 22 O -0.507636 23 O -0.507636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C 0.012521 3 C -0.018995 4 C 0.011447 5 C 0.011447 6 C -0.018995 15 C 0.469502 16 C 0.267912 17 C 0.267912 22 O -0.507636 23 O -0.507636 Electronic spatial extent (au): = 1323.8331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1071 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4601 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2502 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= -2.2502 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0221 YYY= 0.0000 ZZZ= -2.8516 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5959 XZZ= -5.9704 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6892 YYYY= -446.1375 ZZZZ= -383.2155 XXXY= 0.0001 XXXZ= -18.3489 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7478 ZZZY= 0.0000 XXYY= -234.1616 XXZZ= -209.6008 YYZZ= -135.8002 XXYZ= 0.0000 YYXZ= -4.0967 ZZXY= 0.0000 N-N= 6.768653167514D+02 E-N=-2.518922832033D+03 KE= 4.960157416225D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C9H12O2|PTH115|07- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-1.5863556494,0.0477003837,-0.00 65633691|C,-1.5863624874,1.3872224535,-0.0065340485|C,-2.8082718528,2. 0131548984,0.6332922945|C,-2.9057796659,1.4947135672,2.095080473|C,-2. 9057714799,-0.0598957705,2.0950467104|C,-2.8082584545,-0.5782725921,0. 6332358416|H,-0.7806495902,-0.5582779432,-0.4126902643|H,-0.7806627226 ,1.9932268165,-0.412634583|H,-2.7840995764,3.106728126,0.6107746916|H, -3.8153767277,1.8942358503,2.5552479627|H,-3.8153643224,-0.4594475657, 2.5551968085|H,-2.7840746897,-1.6718445823,0.6106709205|H,-2.059567933 8,-0.4509921136,2.6686026823|H,-2.0595804566,1.8857939425,2.668653765| C,-5.8963250734,0.7174194285,0.9660493054|C,-4.0331259503,-0.059864135 5,-0.1648953436|C,-4.0331335558,1.49476838,-0.1648623881|H,-5.77672827 31,0.7173979966,2.06229154|H,-4.0060561707,-0.4680726075,-1.1799198187 |H,-4.0060655607,1.9030203246,-1.1798694026|H,-6.9646025511,0.71741895 93,0.7167480359|O,-5.2910574913,1.8623599031,0.4025717674|O,-5.2910450 443,-0.4274922296,0.402526419||Version=EM64W-G09RevD.01|State=1-A|HF=- 500.58488|RMSD=8.110e-009|RMSF=5.769e-005|Dipole=0.5491045,0.0000022,0 .0427532|Quadrupole=0.3165771,-1.3377152,1.0211381,0.0000441,-1.673762 5,-0.0000524|PG=C01 [X(C9H12O2)]||@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 8 minutes 42.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 09:51:04 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5863556494,0.0477003837,-0.0065633691 C,0,-1.5863624874,1.3872224535,-0.0065340485 C,0,-2.8082718528,2.0131548984,0.6332922945 C,0,-2.9057796659,1.4947135672,2.095080473 C,0,-2.9057714799,-0.0598957705,2.0950467104 C,0,-2.8082584545,-0.5782725921,0.6332358416 H,0,-0.7806495902,-0.5582779432,-0.4126902643 H,0,-0.7806627226,1.9932268165,-0.412634583 H,0,-2.7840995764,3.106728126,0.6107746916 H,0,-3.8153767277,1.8942358503,2.5552479627 H,0,-3.8153643224,-0.4594475657,2.5551968085 H,0,-2.7840746897,-1.6718445823,0.6106709205 H,0,-2.0595679338,-0.4509921136,2.6686026823 H,0,-2.0595804566,1.8857939425,2.668653765 C,0,-5.8963250734,0.7174194285,0.9660493054 C,0,-4.0331259503,-0.0598641355,-0.1648953436 C,0,-4.0331335558,1.49476838,-0.1648623881 H,0,-5.7767282731,0.7173979966,2.06229154 H,0,-4.0060561707,-0.4680726075,-1.1799198187 H,0,-4.0060655607,1.9030203246,-1.1798694026 H,0,-6.9646025511,0.7174189593,0.7167480359 O,0,-5.2910574913,1.8623599031,0.4025717674 O,0,-5.2910450443,-0.4274922296,0.402526419 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3395 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5147 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0869 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5541 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0941 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5511 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5546 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5541 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0945 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5511 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.097 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4124 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4124 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5546 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0944 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4281 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0944 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4281 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.8866 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4098 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.8866 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.6976 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.0648 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.7394 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 106.3532 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.7443 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 108.8426 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 109.9317 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.4864 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.0099 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.9787 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 111.4025 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.9353 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 106.9574 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.4864 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 111.4025 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.9353 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.0099 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.9786 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 106.9574 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.0648 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 112.7394 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 106.3532 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.7442 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 108.8426 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 109.9317 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 109.3621 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.4964 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.4963 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.0668 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.0668 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.3191 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.524 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 109.4535 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 113.8959 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9025 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 104.9165 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 107.1147 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.524 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 109.4534 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 113.896 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9025 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 104.9165 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 107.1147 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 109.1076 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 109.1076 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1129 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.1129 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -57.7681 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5029 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 58.9593 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 121.3664 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -1.3625 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -121.9062 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 57.7682 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -179.5029 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -58.9593 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -121.3664 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 1.3626 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 121.9062 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.7942 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -176.8895 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 66.7062 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -178.733 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 59.1718 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -57.2325 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 60.308 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -61.7872 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -178.1915 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 55.8747 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -67.1493 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 172.9927 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -60.3314 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 176.6446 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 56.7866 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.2124 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 55.1884 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.6696 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -120.6509 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) 120.3135 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) 120.6509 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) -119.0356 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -120.3136 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 119.0356 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 54.7943 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 178.733 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) -60.308 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 176.8895 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -59.1718 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) 61.7872 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) -66.7062 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) 57.2325 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) 178.1915 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) -55.8746 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 67.1494 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -172.9926 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) 60.3315 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) -176.6445 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -56.7865 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) -178.2123 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -55.1883 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 64.6697 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 102.0541 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -137.7015 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -19.1128 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -102.0542 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 137.7014 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 19.1127 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0001 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 121.5612 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -122.6318 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -121.5614 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 115.8069 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 122.6316 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -115.8071 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 108.3124 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -11.4436 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -130.5183 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -108.3122 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 11.4438 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 130.5185 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586356 0.047700 -0.006563 2 6 0 -1.586362 1.387222 -0.006534 3 6 0 -2.808272 2.013155 0.633292 4 6 0 -2.905780 1.494714 2.095080 5 6 0 -2.905771 -0.059896 2.095047 6 6 0 -2.808258 -0.578273 0.633236 7 1 0 -0.780650 -0.558278 -0.412690 8 1 0 -0.780663 1.993227 -0.412635 9 1 0 -2.784100 3.106728 0.610775 10 1 0 -3.815377 1.894236 2.555248 11 1 0 -3.815364 -0.459448 2.555197 12 1 0 -2.784075 -1.671845 0.610671 13 1 0 -2.059568 -0.450992 2.668603 14 1 0 -2.059580 1.885794 2.668654 15 6 0 -5.896325 0.717419 0.966049 16 6 0 -4.033126 -0.059864 -0.164895 17 6 0 -4.033134 1.494768 -0.164862 18 1 0 -5.776728 0.717398 2.062292 19 1 0 -4.006056 -0.468073 -1.179920 20 1 0 -4.006066 1.903020 -1.179869 21 1 0 -6.964603 0.717419 0.716748 22 8 0 -5.291057 1.862360 0.402572 23 8 0 -5.291045 -0.427492 0.402526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339522 0.000000 3 C 2.401147 1.514672 0.000000 4 C 2.872566 2.483787 1.554064 0.000000 5 C 2.483787 2.872566 2.538458 1.554609 0.000000 6 C 1.514672 2.401147 2.591427 2.538459 1.554064 7 H 1.086881 2.144553 3.437673 3.875547 3.324646 8 H 2.144553 1.086881 2.281569 3.324646 3.875547 9 H 3.342656 2.184570 1.094072 2.194666 3.499339 10 H 3.865373 3.433409 2.173089 1.094869 2.204041 11 H 3.433408 3.865372 3.289638 2.204041 1.094869 12 H 2.184570 3.342656 3.685148 3.499339 2.194666 13 H 2.762089 3.280139 3.282540 2.197902 1.094524 14 H 3.280140 2.762090 2.172431 1.094524 2.197902 15 C 4.468818 4.468818 3.365372 3.289720 3.289721 16 C 2.454246 2.847067 2.536687 2.965655 2.525523 17 C 2.847066 2.454246 1.551149 2.525523 2.965656 18 H 4.721004 4.721003 3.540164 2.974498 2.974500 19 H 2.738200 3.267089 3.298320 3.973508 3.478885 20 H 3.267087 2.738198 2.175866 3.478885 3.973508 21 H 5.467837 5.467837 4.354421 4.356378 4.356379 22 O 4.145503 3.757378 2.498038 2.947762 3.499875 23 O 3.757378 4.145503 3.489151 3.499872 2.947759 6 7 8 9 10 6 C 0.000000 7 H 2.281569 0.000000 8 H 3.437673 2.551505 0.000000 9 H 3.685148 4.300414 2.510181 0.000000 10 H 3.289638 4.902351 4.245894 2.512896 0.000000 11 H 2.173089 4.245894 4.902351 4.190691 2.353683 12 H 1.094072 2.510181 4.300414 4.778573 4.190691 13 H 2.172431 3.337890 4.135677 4.173365 2.931861 14 H 3.282540 4.135678 3.337890 2.500095 1.759475 15 C 3.365373 5.449630 5.449629 3.939665 2.870679 16 C 1.551148 3.299761 3.854228 3.491280 3.356352 17 C 2.536687 3.854228 3.299760 2.181768 2.757896 18 H 3.540166 5.719588 5.719586 4.095318 2.339840 19 H 2.175867 3.316629 4.129151 4.180785 4.423611 20 H 3.298319 4.129148 3.316626 2.479621 3.739992 21 H 4.354422 6.414383 6.414382 4.816288 3.831789 22 O 3.489152 5.183427 4.585341 2.806535 2.610108 23 O 2.498037 4.585341 5.183427 4.338071 3.493169 11 12 13 14 15 11 H 0.000000 12 H 2.512896 0.000000 13 H 1.759475 2.500095 0.000000 14 H 2.931861 4.173365 2.336786 0.000000 15 C 2.870680 3.939667 4.357130 4.357129 0.000000 16 C 2.757896 2.181768 3.475144 3.963517 2.314026 17 C 3.356353 3.491280 3.963517 3.475144 2.314026 18 H 2.339844 4.095321 3.943353 3.943350 1.102747 19 H 3.739991 2.479621 4.312799 4.913347 3.095754 20 H 4.423612 4.180784 4.913346 4.312799 3.095755 21 H 3.831789 4.816290 5.406874 5.406873 1.096981 22 O 3.493173 4.338072 4.574824 3.946913 1.412354 23 O 2.610104 2.806535 3.946910 4.574821 1.412354 16 17 18 19 20 16 C 0.000000 17 C 1.554633 0.000000 18 H 2.933368 2.933367 0.000000 19 H 1.094368 2.209937 3.879762 0.000000 20 H 2.209937 1.094368 3.879762 2.371093 0.000000 21 H 3.158325 3.158325 1.794863 3.708873 3.708874 22 O 2.366296 1.428103 2.074002 3.096195 2.038867 23 O 1.428103 2.366296 2.074001 2.038867 3.096197 21 22 23 21 H 0.000000 22 O 2.051914 0.000000 23 O 2.051914 2.289852 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 2.018636 -0.669759 -0.669543 2 6 0 2.018635 0.669763 -0.669540 3 6 0 0.797435 1.295714 -0.028380 4 6 0 0.701536 0.777302 1.433525 5 6 0 0.701536 -0.777307 1.433522 6 6 0 0.797436 -1.295714 -0.028385 7 1 0 2.823891 -1.275749 -1.076546 8 1 0 2.823890 1.275756 -1.076541 9 1 0 0.821587 2.389287 -0.050946 10 1 0 -0.207552 1.176838 1.894687 11 1 0 -0.207551 -1.176846 1.894682 12 1 0 0.821590 -2.389286 -0.050955 13 1 0 1.548370 -1.168396 2.006153 14 1 0 1.548368 1.168390 2.006158 15 6 0 -2.290256 0.000000 0.307806 16 6 0 -0.428308 -0.777315 -0.825176 17 6 0 -0.428309 0.777317 -0.825174 18 1 0 -2.169451 -0.000001 1.403916 19 1 0 -0.402359 -1.185544 -1.840222 20 1 0 -0.402357 1.185549 -1.840218 21 1 0 -3.358808 -0.000001 0.059682 22 8 0 -1.685605 1.144926 -0.256361 23 8 0 -1.685603 -1.144926 -0.256361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115011 1.1809885 1.0821787 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 676.8653167514 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-endo-prod-b3lyp.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=164758057. 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) = -500.584879991 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. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.02D-13 5.48D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.37D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 395 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 -0.99185 -0.86267 -0.75237 Alpha occ. eigenvalues -- -0.74956 -0.74118 -0.64157 -0.61847 -0.59224 Alpha occ. eigenvalues -- -0.58780 -0.52794 -0.50955 -0.49770 -0.48526 Alpha occ. eigenvalues -- -0.44835 -0.43796 -0.43331 -0.40530 -0.40505 Alpha occ. eigenvalues -- -0.39495 -0.38605 -0.37601 -0.35193 -0.33597 Alpha occ. eigenvalues -- -0.32368 -0.30711 -0.29996 -0.26220 -0.26126 Alpha occ. eigenvalues -- -0.23774 Alpha virt. eigenvalues -- 0.01200 0.08131 0.10152 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 0.21066 Alpha virt. eigenvalues -- 0.22025 0.22366 0.22763 0.23990 0.24675 Alpha virt. eigenvalues -- 0.25522 0.28059 0.31709 0.34531 0.39842 Alpha virt. eigenvalues -- 0.42239 0.48767 0.50029 0.51624 0.53863 Alpha virt. eigenvalues -- 0.55204 0.55505 0.56420 0.59579 0.59598 Alpha virt. eigenvalues -- 0.61127 0.62250 0.63524 0.64067 0.66716 Alpha virt. eigenvalues -- 0.67521 0.67865 0.71088 0.71142 0.76824 Alpha virt. eigenvalues -- 0.78469 0.80788 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 0.93372 Alpha virt. eigenvalues -- 0.94090 0.94859 0.96365 1.02683 1.03205 Alpha virt. eigenvalues -- 1.08793 1.10654 1.11225 1.16006 1.17478 Alpha virt. eigenvalues -- 1.19824 1.21352 1.25605 1.30468 1.33020 Alpha virt. eigenvalues -- 1.37307 1.39221 1.48522 1.48891 1.53244 Alpha virt. eigenvalues -- 1.58332 1.60900 1.62663 1.63874 1.67143 Alpha virt. eigenvalues -- 1.69920 1.71228 1.74330 1.76614 1.77146 Alpha virt. eigenvalues -- 1.78117 1.83546 1.83723 1.87127 1.90599 Alpha virt. eigenvalues -- 1.92546 1.93274 1.99707 2.01135 2.01480 Alpha virt. eigenvalues -- 2.02179 2.05147 2.05680 2.07264 2.09644 Alpha virt. eigenvalues -- 2.12498 2.12960 2.18738 2.21056 2.21615 Alpha virt. eigenvalues -- 2.24409 2.26306 2.31061 2.36655 2.37321 Alpha virt. eigenvalues -- 2.39124 2.41232 2.44114 2.46302 2.46839 Alpha virt. eigenvalues -- 2.48834 2.54457 2.57286 2.62386 2.66999 Alpha virt. eigenvalues -- 2.67645 2.69547 2.70666 2.72697 2.77714 Alpha virt. eigenvalues -- 2.82172 2.82568 2.86896 2.89868 2.92678 Alpha virt. eigenvalues -- 2.99072 3.15594 4.01865 4.17455 4.21397 Alpha virt. eigenvalues -- 4.26806 4.27414 4.41457 4.42803 4.56007 Alpha virt. eigenvalues -- 4.56467 4.71280 5.03156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978398 0.654521 -0.051474 -0.033367 -0.025715 0.345814 2 C 0.654521 4.978399 0.345814 -0.025715 -0.033367 -0.051474 3 C -0.051474 0.345814 5.070552 0.345633 -0.039855 0.009580 4 C -0.033367 -0.025715 0.345633 5.086301 0.357692 -0.039855 5 C -0.025715 -0.033367 -0.039855 0.357692 5.086301 0.345633 6 C 0.345814 -0.051474 0.009580 -0.039855 0.345633 5.070552 7 H 0.366283 -0.047069 0.005506 -0.000176 0.003483 -0.041981 8 H -0.047069 0.366283 -0.041981 0.003483 -0.000176 0.005506 9 H 0.006776 -0.035311 0.370090 -0.040577 0.005162 -0.000011 10 H 0.000880 0.005133 -0.033510 0.362106 -0.032809 0.001503 11 H 0.005133 0.000880 0.001503 -0.032809 0.362106 -0.033510 12 H -0.035311 0.006776 -0.000011 0.005162 -0.040577 0.370090 13 H -0.004798 0.002125 0.001613 -0.030335 0.368588 -0.030500 14 H 0.002125 -0.004798 -0.030500 0.368588 -0.030335 0.001613 15 C -0.000127 -0.000127 0.001075 0.000601 0.000601 0.001075 16 C -0.033692 -0.017402 -0.048203 -0.024580 -0.025785 0.347112 17 C -0.017402 -0.033692 0.347112 -0.025785 -0.024580 -0.048203 18 H -0.000110 -0.000110 0.002676 -0.001134 -0.001134 0.002676 19 H 0.002430 0.001584 0.003266 0.000110 0.006120 -0.063393 20 H 0.001584 0.002430 -0.063393 0.006120 0.000110 0.003266 21 H 0.000015 0.000015 -0.000426 0.000148 0.000148 -0.000426 22 O 0.000846 0.002474 -0.045174 -0.001633 0.000883 -0.001098 23 O 0.002474 0.000846 -0.001098 0.000883 -0.001633 -0.045174 7 8 9 10 11 12 1 C 0.366283 -0.047069 0.006776 0.000880 0.005133 -0.035311 2 C -0.047069 0.366283 -0.035311 0.005133 0.000880 0.006776 3 C 0.005506 -0.041981 0.370090 -0.033510 0.001503 -0.000011 4 C -0.000176 0.003483 -0.040577 0.362106 -0.032809 0.005162 5 C 0.003483 -0.000176 0.005162 -0.032809 0.362106 -0.040577 6 C -0.041981 0.005506 -0.000011 0.001503 -0.033510 0.370090 7 H 0.592959 -0.006582 -0.000131 0.000019 -0.000181 -0.005881 8 H -0.006582 0.592959 -0.005881 -0.000181 0.000019 -0.000131 9 H -0.000131 -0.005881 0.610101 -0.001201 -0.000134 0.000000 10 H 0.000019 -0.000181 -0.001201 0.587265 -0.009997 -0.000134 11 H -0.000181 0.000019 -0.000134 -0.009997 0.587265 -0.001201 12 H -0.005881 -0.000131 0.000000 -0.000134 -0.001201 0.610101 13 H 0.000493 -0.000003 -0.000145 0.004162 -0.035696 -0.002393 14 H -0.000003 0.000493 -0.002393 -0.035696 0.004162 -0.000145 15 C 0.000001 0.000001 -0.000360 -0.000480 -0.000480 -0.000360 16 C 0.002220 0.000008 0.005517 0.002526 -0.009894 -0.036973 17 C 0.000008 0.002220 -0.036973 -0.009894 0.002526 0.005517 18 H 0.000000 0.000000 0.000073 0.000190 0.000190 0.000073 19 H 0.000333 0.000010 -0.000168 -0.000040 0.000255 -0.004994 20 H 0.000010 0.000333 -0.004994 0.000255 -0.000040 -0.000168 21 H 0.000000 0.000000 -0.000002 0.000119 0.000119 -0.000002 22 O 0.000003 -0.000051 0.000839 0.009461 -0.000389 -0.000074 23 O -0.000051 0.000003 -0.000074 -0.000389 0.009461 0.000839 13 14 15 16 17 18 1 C -0.004798 0.002125 -0.000127 -0.033692 -0.017402 -0.000110 2 C 0.002125 -0.004798 -0.000127 -0.017402 -0.033692 -0.000110 3 C 0.001613 -0.030500 0.001075 -0.048203 0.347112 0.002676 4 C -0.030335 0.368588 0.000601 -0.024580 -0.025785 -0.001134 5 C 0.368588 -0.030335 0.000601 -0.025785 -0.024580 -0.001134 6 C -0.030500 0.001613 0.001075 0.347112 -0.048203 0.002676 7 H 0.000493 -0.000003 0.000001 0.002220 0.000008 0.000000 8 H -0.000003 0.000493 0.000001 0.000008 0.002220 0.000000 9 H -0.000145 -0.002393 -0.000360 0.005517 -0.036973 0.000073 10 H 0.004162 -0.035696 -0.000480 0.002526 -0.009894 0.000190 11 H -0.035696 0.004162 -0.000480 -0.009894 0.002526 0.000190 12 H -0.002393 -0.000145 -0.000360 -0.036973 0.005517 0.000073 13 H 0.591210 -0.010651 0.000015 0.004510 0.000201 0.000022 14 H -0.010651 0.591210 0.000015 0.000201 0.004510 0.000022 15 C 0.000015 0.000015 4.641970 -0.057772 -0.057772 0.352786 16 C 0.004510 0.000201 -0.057772 4.895966 0.330848 0.002011 17 C 0.000201 0.004510 -0.057772 0.330848 4.895966 0.002011 18 H 0.000022 0.000022 0.352786 0.002011 0.002011 0.701791 19 H -0.000159 0.000008 0.005694 0.375350 -0.036495 -0.000609 20 H 0.000008 -0.000159 0.005694 -0.036495 0.375350 -0.000609 21 H -0.000002 -0.000002 0.373224 0.002831 0.002831 -0.073479 22 O -0.000019 0.000158 0.264209 -0.032040 0.227051 -0.053408 23 O 0.000158 -0.000019 0.264209 0.227051 -0.032040 -0.053408 19 20 21 22 23 1 C 0.002430 0.001584 0.000015 0.000846 0.002474 2 C 0.001584 0.002430 0.000015 0.002474 0.000846 3 C 0.003266 -0.063393 -0.000426 -0.045174 -0.001098 4 C 0.000110 0.006120 0.000148 -0.001633 0.000883 5 C 0.006120 0.000110 0.000148 0.000883 -0.001633 6 C -0.063393 0.003266 -0.000426 -0.001098 -0.045174 7 H 0.000333 0.000010 0.000000 0.000003 -0.000051 8 H 0.000010 0.000333 0.000000 -0.000051 0.000003 9 H -0.000168 -0.004994 -0.000002 0.000839 -0.000074 10 H -0.000040 0.000255 0.000119 0.009461 -0.000389 11 H 0.000255 -0.000040 0.000119 -0.000389 0.009461 12 H -0.004994 -0.000168 -0.000002 -0.000074 0.000839 13 H -0.000159 0.000008 -0.000002 -0.000019 0.000158 14 H 0.000008 -0.000159 -0.000002 0.000158 -0.000019 15 C 0.005694 0.005694 0.373224 0.264209 0.264209 16 C 0.375350 -0.036495 0.002831 -0.032040 0.227051 17 C -0.036495 0.375350 0.002831 0.227051 -0.032040 18 H -0.000609 -0.000609 -0.073479 -0.053408 -0.053408 19 H 0.615004 -0.006017 0.000248 0.002697 -0.042461 20 H -0.006017 0.615004 0.000248 -0.042461 0.002697 21 H 0.000248 0.000248 0.617872 -0.033598 -0.033598 22 O 0.002697 -0.042461 -0.033598 8.257471 -0.048511 23 O -0.042461 0.002697 -0.033598 -0.048511 8.257472 Mulliken charges: 1 1 C -0.118214 2 C -0.118214 3 C -0.148796 4 C -0.280860 5 C -0.280860 6 C -0.148796 7 H 0.130735 8 H 0.130735 9 H 0.129801 10 H 0.150711 11 H 0.150711 12 H 0.129801 13 H 0.141596 14 H 0.141596 15 C 0.206309 16 C 0.126685 17 C 0.126685 18 H 0.119479 19 H 0.141227 20 H 0.141227 21 H 0.143715 22 O -0.507636 23 O -0.507636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012521 2 C 0.012521 3 C -0.018995 4 C 0.011447 5 C 0.011447 6 C -0.018995 15 C 0.469502 16 C 0.267912 17 C 0.267913 22 O -0.507636 23 O -0.507636 APT charges: 1 1 C -0.029107 2 C -0.029107 3 C 0.045596 4 C 0.072401 5 C 0.072401 6 C 0.045596 7 H 0.006839 8 H 0.006839 9 H -0.046242 10 H -0.023017 11 H -0.023017 12 H -0.046242 13 H -0.039032 14 H -0.039032 15 C 0.841379 16 C 0.439898 17 C 0.439898 18 H -0.105719 19 H -0.066545 20 H -0.066545 21 H -0.075967 22 O -0.690638 23 O -0.690638 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022268 2 C -0.022268 3 C -0.000646 4 C 0.010352 5 C 0.010352 6 C -0.000645 15 C 0.659693 16 C 0.373353 17 C 0.373353 22 O -0.690638 23 O -0.690638 Electronic spatial extent (au): = 1323.8331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3958 Y= 0.0000 Z= 0.1071 Tot= 1.3999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4601 YY= -66.6803 ZZ= -63.5026 XY= 0.0000 XZ= -2.2502 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4208 YY= -1.7993 ZZ= 1.3784 XY= 0.0000 XZ= -2.2502 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.0221 YYY= 0.0000 ZZZ= -2.8516 XYY= 8.7965 XXY= 0.0000 XXZ= 1.5959 XZZ= -5.9704 YZZ= 0.0000 YYZ= -2.2180 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6892 YYYY= -446.1375 ZZZZ= -383.2155 XXXY= 0.0001 XXXZ= -18.3489 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 7.7478 ZZZY= 0.0000 XXYY= -234.1616 XXZZ= -209.6008 YYZZ= -135.8002 XXYZ= 0.0000 YYXZ= -4.0967 ZZXY= 0.0000 N-N= 6.768653167514D+02 E-N=-2.518922831755D+03 KE= 4.960157412303D+02 Exact polarizability: 96.227 0.000 87.399 -6.490 0.000 78.986 Approx polarizability: 131.482 0.000 142.569 -10.746 0.000 114.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.1042 -1.7526 -0.0005 -0.0002 0.0004 6.7331 Low frequencies --- 109.3144 159.6866 236.6387 Diagonal vibrational polarizability: 12.0912497 3.4689415 9.7896856 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 -- 109.3126 159.6846 236.6380 Red. masses -- 5.2676 2.3093 4.1919 Frc consts -- 0.0371 0.0347 0.1383 IR Inten -- 0.0517 7.8242 4.4612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 2 6 0.02 -0.08 -0.06 -0.01 0.00 0.04 -0.09 0.00 -0.05 3 6 0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 4 6 0.08 0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 0.12 5 6 -0.08 0.14 0.05 -0.04 0.00 0.00 0.21 0.00 0.12 6 6 -0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 0.11 7 1 -0.04 -0.14 0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 8 1 0.04 -0.14 -0.11 0.00 0.00 0.06 -0.16 0.00 -0.21 9 1 0.12 0.03 -0.16 -0.02 0.00 0.01 0.00 0.00 0.12 10 1 0.13 0.25 -0.04 -0.03 0.01 0.01 0.28 -0.01 0.28 11 1 -0.13 0.25 0.04 -0.03 -0.01 0.01 0.28 0.01 0.28 12 1 -0.12 0.03 0.16 -0.02 0.00 0.01 0.00 0.00 0.12 13 1 -0.14 0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 -0.02 14 1 0.14 0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 -0.02 15 6 0.00 -0.16 0.00 0.20 0.00 0.19 -0.06 0.00 -0.10 16 6 0.02 0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 0.07 17 6 -0.02 0.03 0.05 0.00 0.00 -0.04 0.00 0.00 0.07 18 1 0.00 -0.42 0.00 0.66 0.00 0.14 0.03 0.00 -0.11 19 1 0.20 0.09 -0.06 0.02 -0.02 -0.03 0.14 0.01 0.07 20 1 -0.20 0.09 0.06 0.02 0.02 -0.03 0.14 -0.01 0.07 21 1 0.00 -0.06 0.00 0.10 0.00 0.64 -0.07 0.00 -0.02 22 8 0.06 -0.04 0.30 -0.04 -0.02 -0.10 -0.10 -0.01 -0.16 23 8 -0.06 -0.04 -0.30 -0.04 0.02 -0.10 -0.10 0.01 -0.16 4 5 6 A A A Frequencies -- 250.3970 349.9559 366.8641 Red. masses -- 1.8140 2.4554 4.5031 Frc consts -- 0.0670 0.1772 0.3571 IR Inten -- 0.0723 1.3642 0.0508 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.08 0.00 0.13 0.03 0.17 0.01 2 6 -0.01 0.03 -0.03 0.08 0.00 0.13 -0.03 0.17 -0.01 3 6 0.00 0.01 0.01 -0.03 0.00 -0.07 -0.09 -0.03 -0.04 4 6 0.17 -0.01 0.02 0.12 0.00 -0.06 0.02 -0.05 -0.02 5 6 -0.17 -0.01 -0.02 0.12 0.00 -0.06 -0.02 -0.05 0.02 6 6 0.00 0.01 -0.01 -0.03 0.00 -0.07 0.09 -0.03 0.04 7 1 0.03 0.03 0.04 0.26 0.00 0.48 0.08 0.24 0.02 8 1 -0.03 0.03 -0.04 0.26 0.00 0.48 -0.08 0.24 -0.02 9 1 -0.01 0.01 0.02 -0.04 0.00 -0.09 -0.32 -0.03 -0.02 10 1 0.36 0.17 0.25 0.18 -0.01 0.08 0.10 -0.02 0.09 11 1 -0.36 0.17 -0.25 0.18 0.01 0.08 -0.10 -0.02 -0.09 12 1 0.01 0.01 -0.02 -0.04 0.00 -0.09 0.32 -0.03 0.02 13 1 -0.39 -0.21 0.18 0.20 0.00 -0.19 -0.11 -0.07 0.15 14 1 0.39 -0.21 -0.18 0.20 0.00 -0.19 0.11 -0.07 -0.15 15 6 0.00 -0.02 0.00 -0.07 0.00 0.01 0.00 0.12 0.00 16 6 0.01 0.01 -0.01 -0.07 0.01 -0.03 -0.05 -0.18 0.05 17 6 -0.01 0.01 0.01 -0.07 -0.01 -0.03 0.05 -0.18 -0.05 18 1 0.00 0.03 0.00 -0.05 0.00 0.01 0.00 0.04 0.00 19 1 -0.02 0.02 -0.02 -0.11 0.00 -0.03 -0.03 -0.28 0.09 20 1 0.02 0.02 0.02 -0.11 0.00 -0.03 0.03 -0.28 -0.09 21 1 0.00 -0.06 0.00 -0.07 0.00 0.02 0.00 0.31 0.00 22 8 -0.04 -0.02 -0.05 -0.07 0.00 0.00 0.21 0.03 0.08 23 8 0.04 -0.02 0.05 -0.07 0.00 0.00 -0.21 0.03 -0.08 7 8 9 A A A Frequencies -- 397.2798 489.1181 584.4418 Red. masses -- 4.5427 4.1550 4.1201 Frc consts -- 0.4224 0.5857 0.8292 IR Inten -- 0.4112 1.9182 0.3601 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.21 0.20 0.00 -0.08 -0.09 0.13 0.18 2 6 -0.14 -0.02 -0.21 0.20 0.00 -0.08 0.09 0.13 -0.18 3 6 -0.10 -0.04 -0.10 0.17 -0.02 0.00 0.19 0.09 -0.02 4 6 -0.03 -0.16 -0.09 -0.04 0.00 -0.01 0.03 -0.09 -0.03 5 6 0.03 -0.16 0.09 -0.04 0.00 -0.01 -0.03 -0.09 0.03 6 6 0.10 -0.04 0.10 0.17 0.02 0.00 -0.19 0.09 0.02 7 1 0.26 0.01 0.41 0.13 -0.04 -0.16 -0.13 -0.04 0.35 8 1 -0.26 0.01 -0.41 0.13 0.04 -0.16 0.13 -0.04 -0.35 9 1 -0.02 -0.04 0.05 0.22 -0.03 0.00 0.09 0.10 0.12 10 1 -0.01 -0.17 -0.05 -0.19 -0.02 -0.29 -0.10 -0.10 -0.28 11 1 0.01 -0.17 0.05 -0.19 0.02 -0.29 0.10 -0.10 0.28 12 1 0.02 -0.04 -0.05 0.22 0.03 0.00 -0.09 0.10 -0.12 13 1 0.02 -0.09 0.15 -0.23 -0.03 0.24 0.14 -0.10 -0.23 14 1 -0.02 -0.09 -0.15 -0.23 0.03 0.24 -0.14 -0.10 0.23 15 6 0.00 0.04 0.00 -0.13 0.00 0.06 0.00 -0.06 0.00 16 6 0.09 0.09 0.04 -0.02 0.00 0.11 -0.09 0.03 0.00 17 6 -0.09 0.09 -0.04 -0.02 0.00 0.11 0.09 0.03 0.00 18 1 0.00 0.01 0.00 -0.02 0.00 0.05 0.00 -0.02 0.00 19 1 0.18 0.07 0.06 -0.03 0.03 0.10 -0.10 0.04 0.00 20 1 -0.18 0.07 -0.06 -0.03 -0.03 0.10 0.10 0.04 0.00 21 1 0.00 -0.05 0.00 -0.15 0.00 0.16 0.00 0.04 0.00 22 8 -0.08 0.09 0.04 -0.17 -0.01 -0.04 0.06 -0.10 -0.05 23 8 0.08 0.09 -0.04 -0.17 0.01 -0.04 -0.06 -0.10 0.05 10 11 12 A A A Frequencies -- 621.1105 638.8541 717.0283 Red. masses -- 3.7256 5.9225 1.5321 Frc consts -- 0.8468 1.4242 0.4641 IR Inten -- 0.3724 4.0471 37.2630 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.14 -0.14 -0.01 0.07 0.04 0.00 0.12 2 6 -0.16 -0.06 -0.14 -0.14 0.01 0.07 0.04 0.00 0.12 3 6 -0.02 -0.03 0.13 0.03 0.30 -0.01 0.02 0.03 0.02 4 6 -0.01 0.11 0.14 0.01 0.05 -0.22 0.01 0.01 -0.05 5 6 0.01 0.11 -0.14 0.01 -0.05 -0.22 0.01 -0.01 -0.05 6 6 0.02 -0.03 -0.13 0.03 -0.30 -0.01 0.02 -0.03 0.02 7 1 0.31 0.02 0.33 0.03 0.19 0.13 -0.30 0.02 -0.60 8 1 -0.31 0.02 -0.33 0.03 -0.19 0.13 -0.30 -0.02 -0.60 9 1 -0.02 -0.03 -0.05 0.10 0.29 -0.04 0.03 0.03 0.03 10 1 -0.07 0.04 0.08 -0.04 -0.09 -0.21 0.05 0.01 0.04 11 1 0.07 0.04 -0.08 -0.04 0.09 -0.21 0.05 -0.01 0.04 12 1 0.02 -0.03 0.05 0.10 -0.29 -0.04 0.03 -0.03 0.03 13 1 0.07 0.09 -0.24 -0.07 0.07 -0.04 0.06 0.05 -0.09 14 1 -0.07 0.09 0.24 -0.07 -0.07 -0.04 0.06 -0.05 -0.09 15 6 0.00 0.05 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 16 6 -0.05 -0.05 -0.12 0.10 -0.05 0.21 -0.02 -0.01 -0.06 17 6 0.05 -0.05 0.12 0.10 0.05 0.21 -0.02 0.01 -0.06 18 1 0.00 0.04 0.00 0.03 0.00 -0.01 -0.04 0.00 0.02 19 1 -0.20 0.07 -0.17 0.10 0.19 0.12 -0.05 -0.06 -0.04 20 1 0.20 0.07 0.17 0.10 -0.19 0.12 -0.05 0.06 -0.04 21 1 0.00 0.11 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 22 8 0.04 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 -0.01 0.01 23 8 -0.04 -0.02 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.01 13 14 15 A A A Frequencies -- 743.9965 793.4597 797.3707 Red. masses -- 9.8947 5.1447 3.9113 Frc consts -- 3.2270 1.9084 1.4652 IR Inten -- 0.2185 5.1107 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.11 -0.10 -0.05 -0.03 -0.01 -0.03 2 6 0.03 0.00 0.00 -0.11 -0.10 0.05 -0.03 0.01 -0.03 3 6 0.04 0.04 0.01 -0.08 0.11 -0.01 0.08 0.20 -0.02 4 6 0.00 0.01 0.03 -0.06 -0.02 0.02 0.03 0.08 0.16 5 6 0.00 -0.01 0.03 0.06 -0.02 -0.02 0.03 -0.08 0.16 6 6 0.04 -0.04 0.01 0.08 0.11 0.01 0.08 -0.20 -0.02 7 1 0.02 0.01 -0.04 0.15 -0.03 -0.06 0.16 0.15 0.10 8 1 0.02 -0.01 -0.04 -0.15 -0.03 0.06 0.16 -0.15 0.10 9 1 0.16 0.04 0.07 0.22 0.11 0.06 0.20 0.20 -0.04 10 1 -0.01 0.02 0.01 0.07 -0.07 0.31 -0.07 -0.02 0.06 11 1 -0.01 -0.02 0.01 -0.07 -0.07 -0.31 -0.07 0.02 0.06 12 1 0.16 -0.04 0.07 -0.22 0.11 -0.06 0.20 -0.20 -0.04 13 1 -0.02 0.00 0.06 -0.09 -0.05 0.19 -0.08 -0.13 0.28 14 1 -0.02 0.00 0.06 0.09 -0.05 -0.19 -0.08 0.13 0.28 15 6 0.18 0.00 -0.16 0.00 -0.04 0.00 -0.05 0.00 0.04 16 6 -0.12 -0.17 0.00 -0.02 0.20 0.14 -0.03 -0.11 -0.18 17 6 -0.12 0.17 0.00 0.02 0.20 -0.14 -0.03 0.11 -0.18 18 1 0.44 0.00 -0.23 0.00 0.03 0.00 -0.12 0.00 0.05 19 1 -0.03 -0.05 -0.05 0.00 0.16 0.18 -0.17 -0.25 -0.13 20 1 -0.03 0.05 -0.05 0.00 0.16 -0.18 -0.17 0.25 -0.13 21 1 0.16 0.00 0.02 0.00 0.27 0.00 -0.04 0.00 0.00 22 8 -0.05 0.48 0.04 0.18 -0.15 -0.05 -0.02 -0.06 0.03 23 8 -0.05 -0.48 0.04 -0.18 -0.15 0.05 -0.02 0.06 0.03 16 17 18 A A A Frequencies -- 832.7674 835.2456 870.3127 Red. masses -- 1.5259 2.6286 2.1869 Frc consts -- 0.6235 1.0804 0.9759 IR Inten -- 7.4243 4.5311 7.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 -0.06 -0.03 0.04 0.03 0.00 0.03 2 6 0.06 0.01 -0.04 0.06 -0.03 -0.04 0.03 0.00 0.03 3 6 -0.02 0.05 -0.02 0.00 0.11 -0.03 -0.04 0.02 -0.10 4 6 -0.10 0.05 0.04 -0.02 -0.01 0.18 0.03 0.13 0.08 5 6 -0.10 -0.05 0.04 0.02 -0.01 -0.18 0.03 -0.13 0.08 6 6 -0.02 -0.05 -0.02 0.00 0.11 0.03 -0.04 -0.02 -0.10 7 1 0.07 -0.01 -0.02 -0.14 -0.20 0.13 -0.07 0.01 -0.19 8 1 0.07 0.01 -0.02 0.14 -0.20 -0.13 -0.07 -0.01 -0.19 9 1 0.00 0.05 -0.07 -0.03 0.11 -0.13 -0.19 0.02 -0.38 10 1 0.19 0.34 0.34 -0.01 -0.16 0.32 -0.11 -0.03 -0.05 11 1 0.19 -0.34 0.34 0.01 -0.16 -0.32 -0.11 0.03 -0.05 12 1 0.00 -0.05 -0.07 0.03 0.11 0.13 -0.19 -0.02 -0.38 13 1 0.23 0.28 -0.22 -0.01 -0.16 -0.23 -0.10 -0.31 0.15 14 1 0.23 -0.28 -0.22 0.01 -0.16 0.23 -0.10 0.31 0.15 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 16 6 0.02 0.00 0.03 0.06 -0.06 0.09 -0.02 0.10 0.06 17 6 0.02 0.00 0.03 -0.06 -0.06 -0.09 -0.02 -0.10 0.06 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.07 0.00 -0.03 19 1 -0.01 0.08 0.00 0.15 -0.24 0.17 -0.01 0.28 -0.02 20 1 -0.01 -0.08 0.00 -0.15 -0.24 -0.17 -0.01 -0.28 -0.02 21 1 0.00 0.00 -0.01 0.00 -0.10 0.00 0.02 0.00 0.00 22 8 -0.01 0.00 0.00 -0.03 0.04 0.03 0.02 0.02 -0.01 23 8 -0.01 0.00 0.00 0.03 0.04 -0.03 0.02 -0.02 -0.01 19 20 21 A A A Frequencies -- 952.4152 962.5318 964.1259 Red. masses -- 2.2594 2.4479 1.3995 Frc consts -- 1.2075 1.3362 0.7665 IR Inten -- 14.9668 0.2373 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.08 0.14 -0.04 -0.07 -0.09 0.00 -0.07 2 6 0.07 -0.02 -0.08 0.14 0.04 -0.07 0.09 0.00 0.07 3 6 -0.08 0.04 -0.02 -0.13 0.11 0.05 -0.03 -0.01 0.01 4 6 -0.05 -0.01 -0.02 0.01 -0.08 -0.01 -0.04 0.01 -0.02 5 6 0.05 -0.01 0.02 0.01 0.08 -0.01 0.04 0.01 0.02 6 6 0.08 0.04 0.02 -0.13 -0.11 0.05 0.03 -0.01 -0.01 7 1 -0.35 -0.22 -0.19 0.14 -0.05 -0.10 0.20 -0.08 0.62 8 1 0.35 -0.22 0.19 0.14 0.05 -0.10 -0.20 -0.08 -0.62 9 1 -0.25 0.05 -0.02 -0.41 0.12 0.24 -0.10 0.00 0.05 10 1 0.03 -0.06 0.18 -0.06 -0.37 0.10 0.03 0.01 0.12 11 1 -0.03 -0.06 -0.18 -0.06 0.37 0.10 -0.03 0.01 -0.12 12 1 0.25 0.05 0.02 -0.41 -0.12 0.24 0.10 0.00 -0.05 13 1 -0.04 0.00 0.17 -0.09 -0.07 0.04 -0.05 0.02 0.15 14 1 0.04 0.00 -0.17 -0.09 0.07 0.04 0.05 0.02 -0.15 15 6 0.00 0.15 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 16 6 0.01 0.00 -0.12 -0.02 -0.01 0.01 -0.02 0.01 -0.02 17 6 -0.01 0.00 0.12 -0.02 0.01 0.01 0.02 0.01 0.02 18 1 0.00 0.08 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 19 1 0.07 0.18 -0.19 -0.02 0.02 -0.01 -0.04 0.05 -0.03 20 1 -0.07 0.18 0.19 -0.02 -0.02 -0.01 0.04 0.05 0.03 21 1 0.00 0.26 0.00 0.04 0.00 -0.03 0.00 0.00 0.00 22 8 -0.01 -0.07 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 23 8 0.01 -0.07 0.00 0.01 0.02 0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 987.5880 999.4917 1025.1720 Red. masses -- 2.7316 4.8964 4.5446 Frc consts -- 1.5697 2.8820 2.8141 IR Inten -- 37.0463 16.5866 10.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.11 0.02 0.01 0.02 0.09 -0.09 -0.05 2 6 -0.06 -0.02 0.11 0.02 -0.01 0.02 -0.09 -0.09 0.05 3 6 0.05 0.08 -0.05 0.03 -0.01 -0.01 -0.04 0.25 -0.01 4 6 0.07 -0.04 -0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 5 6 -0.07 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 6 6 -0.05 0.08 0.05 0.03 0.01 -0.01 0.04 0.25 0.01 7 1 0.29 0.11 0.16 -0.04 -0.04 -0.02 0.07 -0.13 -0.05 8 1 -0.29 0.11 -0.16 -0.04 0.04 -0.02 -0.07 -0.13 0.05 9 1 0.20 0.08 -0.12 0.29 -0.01 0.03 -0.11 0.25 -0.13 10 1 -0.04 -0.06 -0.21 0.01 0.07 -0.01 0.02 -0.13 -0.04 11 1 0.04 -0.06 0.21 0.01 -0.07 -0.01 -0.02 -0.13 0.04 12 1 -0.20 0.08 0.12 0.29 0.01 0.03 0.11 0.25 0.13 13 1 0.08 -0.07 -0.23 0.00 0.06 0.03 0.01 -0.10 0.08 14 1 -0.08 -0.07 0.23 0.00 -0.06 0.03 -0.01 -0.10 -0.08 15 6 0.00 0.21 0.00 0.25 0.00 -0.21 0.00 -0.14 0.00 16 6 0.09 -0.05 -0.05 -0.25 -0.09 0.12 -0.14 -0.08 -0.11 17 6 -0.09 -0.05 0.05 -0.25 0.09 0.12 0.14 -0.08 0.11 18 1 0.00 0.13 0.00 0.21 0.00 -0.20 0.00 -0.13 0.00 19 1 0.27 -0.01 -0.06 -0.33 -0.06 0.10 -0.30 -0.20 -0.07 20 1 -0.27 -0.01 0.06 -0.33 0.06 0.10 0.30 -0.20 0.07 21 1 0.00 0.30 0.00 0.26 0.00 -0.25 0.00 -0.31 0.00 22 8 -0.03 -0.08 0.02 0.05 -0.15 -0.01 -0.01 0.09 -0.01 23 8 0.03 -0.08 -0.02 0.05 0.15 -0.01 0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1029.8066 1052.1516 1066.6665 Red. masses -- 2.4747 2.1470 3.1895 Frc consts -- 1.5462 1.4003 2.1381 IR Inten -- 8.0642 1.0825 11.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.00 -0.04 0.03 -0.04 -0.02 -0.02 2 6 0.04 0.01 -0.03 0.00 -0.04 -0.03 0.04 -0.02 0.02 3 6 -0.08 -0.05 0.07 -0.01 0.05 0.16 -0.10 0.00 -0.02 4 6 0.01 0.18 -0.06 0.02 0.02 -0.07 0.12 0.00 0.01 5 6 0.01 -0.18 -0.06 -0.02 0.02 0.07 -0.12 0.00 -0.01 6 6 -0.08 0.05 0.07 0.01 0.05 -0.16 0.10 0.00 0.02 7 1 -0.06 -0.20 0.06 -0.10 -0.18 0.05 -0.09 -0.17 0.10 8 1 -0.06 0.20 0.06 0.10 -0.18 -0.05 0.09 -0.17 -0.10 9 1 -0.04 -0.04 0.00 -0.02 0.06 0.54 -0.35 0.01 -0.01 10 1 -0.03 0.15 -0.10 0.02 0.11 -0.14 -0.07 -0.08 -0.30 11 1 -0.03 -0.15 -0.10 -0.02 0.11 0.14 0.07 -0.08 0.30 12 1 -0.04 0.04 0.00 0.02 0.06 -0.54 0.35 0.01 0.01 13 1 -0.01 -0.36 -0.14 0.01 0.12 0.09 0.12 0.06 -0.33 14 1 -0.01 0.36 -0.14 -0.01 0.12 -0.09 -0.12 0.06 0.33 15 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 16 6 0.05 -0.10 0.01 0.07 -0.05 0.07 0.16 0.05 -0.07 17 6 0.05 0.10 0.01 -0.07 -0.05 -0.07 -0.16 0.05 0.07 18 1 -0.04 0.00 0.01 0.00 0.07 0.00 0.00 0.10 0.00 19 1 0.12 -0.41 0.13 0.09 -0.17 0.12 -0.02 0.05 -0.06 20 1 0.12 0.41 0.13 -0.09 -0.17 -0.12 0.02 0.05 0.06 21 1 0.02 0.00 -0.04 0.00 -0.01 0.00 0.00 0.06 0.00 22 8 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.11 0.05 -0.07 23 8 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.11 0.05 0.07 28 29 30 A A A Frequencies -- 1092.5892 1117.5005 1138.1608 Red. masses -- 2.8446 2.7900 2.1718 Frc consts -- 2.0007 2.0528 1.6576 IR Inten -- 24.3489 12.5995 130.3122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 -0.01 -0.01 2 6 -0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 0.01 -0.01 3 6 0.06 0.03 0.16 0.09 0.01 0.01 -0.02 0.01 0.01 4 6 0.02 0.10 -0.07 -0.12 0.00 -0.02 0.00 0.02 -0.01 5 6 0.02 -0.10 -0.07 0.12 0.00 0.02 0.00 -0.02 -0.01 6 6 0.06 -0.03 0.16 -0.09 0.01 -0.01 -0.02 -0.01 0.01 7 1 0.18 0.17 0.05 0.03 0.08 -0.01 -0.13 -0.27 0.08 8 1 0.18 -0.17 0.05 -0.03 0.08 0.01 -0.13 0.27 0.08 9 1 -0.26 0.04 0.24 0.40 0.00 0.04 0.29 0.01 0.15 10 1 0.04 0.34 -0.21 0.07 0.09 0.27 -0.01 -0.06 0.06 11 1 0.04 -0.34 -0.21 -0.07 0.09 -0.27 -0.01 0.06 0.06 12 1 -0.26 -0.04 0.24 -0.40 0.00 -0.04 0.29 -0.01 0.15 13 1 0.02 0.11 0.08 -0.10 -0.12 0.27 -0.02 -0.14 -0.07 14 1 0.02 -0.11 0.08 0.10 -0.12 -0.27 -0.02 0.14 -0.07 15 6 -0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 0.19 16 6 -0.11 0.13 -0.06 0.15 -0.04 -0.12 -0.08 -0.04 0.02 17 6 -0.11 -0.13 -0.06 -0.15 -0.04 0.12 -0.08 0.04 0.02 18 1 0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 0.21 19 1 0.00 0.18 -0.08 0.13 -0.22 -0.04 -0.02 0.27 -0.11 20 1 0.00 -0.18 -0.08 -0.13 -0.22 0.04 -0.02 -0.27 -0.11 21 1 -0.03 0.00 0.07 0.00 0.04 0.00 0.04 0.00 -0.24 22 8 0.04 0.02 0.00 0.07 0.04 -0.05 0.09 0.03 -0.09 23 8 0.04 -0.02 0.00 -0.07 0.04 0.05 0.09 -0.03 -0.09 31 32 33 A A A Frequencies -- 1155.0857 1169.3513 1191.2090 Red. masses -- 1.2972 1.0812 2.0009 Frc consts -- 1.0198 0.8711 1.6728 IR Inten -- 26.5059 8.3645 110.9682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 0.01 0.00 3 6 -0.01 -0.02 -0.03 0.01 0.02 0.02 0.02 0.01 0.02 4 6 0.00 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 0.02 -0.01 0.02 7 1 0.22 0.43 -0.14 -0.16 -0.30 0.08 -0.05 -0.10 0.04 8 1 0.22 -0.43 -0.14 -0.16 0.30 0.08 -0.05 0.10 0.04 9 1 -0.24 -0.02 -0.02 -0.15 0.02 -0.32 0.00 0.01 0.09 10 1 0.01 0.11 -0.08 0.01 -0.01 -0.02 0.00 0.04 -0.04 11 1 0.01 -0.11 -0.08 0.01 0.01 -0.02 0.00 -0.04 -0.04 12 1 -0.24 0.02 -0.02 -0.15 -0.02 -0.32 0.00 -0.01 0.09 13 1 0.00 0.05 0.04 -0.01 0.34 0.25 0.01 -0.04 -0.04 14 1 0.00 -0.05 0.04 -0.01 -0.34 0.25 0.01 0.04 -0.04 15 6 0.02 0.00 0.09 0.01 0.00 0.03 0.21 0.00 0.04 16 6 -0.02 -0.04 0.03 -0.02 0.01 0.00 0.05 0.05 -0.03 17 6 -0.02 0.04 0.03 -0.02 -0.01 0.00 0.05 -0.05 -0.03 18 1 -0.29 0.00 0.12 -0.09 0.00 0.04 -0.49 0.00 0.13 19 1 0.04 -0.23 0.11 0.07 -0.23 0.10 -0.07 0.18 -0.08 20 1 0.04 0.23 0.11 0.07 0.23 0.10 -0.07 -0.18 -0.08 21 1 0.11 0.00 -0.26 0.04 0.00 -0.09 0.36 0.00 -0.62 22 8 0.02 0.01 -0.04 0.01 0.01 -0.01 -0.11 0.00 0.02 23 8 0.02 -0.01 -0.04 0.01 -0.01 -0.01 -0.11 0.00 0.02 34 35 36 A A A Frequencies -- 1208.3856 1219.2592 1268.6853 Red. masses -- 1.2854 1.0611 1.1823 Frc consts -- 1.1059 0.9294 1.1212 IR Inten -- 3.3824 0.0096 0.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 2 6 0.00 0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 3 6 -0.01 0.02 -0.07 0.00 0.00 0.00 0.04 0.01 0.01 4 6 0.03 -0.03 0.04 0.00 0.00 0.00 -0.07 0.00 -0.01 5 6 0.03 0.03 0.04 0.00 0.00 0.00 0.07 0.00 0.01 6 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 -0.01 7 1 -0.13 -0.21 0.02 0.00 0.00 0.00 0.02 -0.02 -0.01 8 1 -0.13 0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 0.01 9 1 -0.20 0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 -0.06 10 1 0.02 0.40 -0.34 0.00 0.00 0.01 0.04 0.40 -0.13 11 1 0.02 -0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 0.13 12 1 -0.20 -0.03 0.31 0.00 0.00 0.04 0.34 0.01 0.06 13 1 0.01 0.02 0.05 0.01 -0.01 -0.01 -0.04 -0.39 -0.10 14 1 0.01 -0.02 0.05 -0.01 -0.01 0.01 0.04 -0.39 0.10 15 6 -0.02 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 16 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.03 17 6 0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.03 18 1 0.06 0.00 -0.02 0.00 0.69 0.00 0.00 -0.01 0.00 19 1 -0.06 0.05 -0.02 -0.02 0.07 -0.03 0.05 0.15 -0.03 20 1 -0.06 -0.05 -0.02 0.02 0.07 0.03 -0.05 0.15 0.03 21 1 -0.03 0.00 0.05 0.00 -0.71 0.00 0.00 0.03 0.00 22 8 0.00 -0.01 0.00 0.02 -0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1289.1731 1303.4491 1326.1216 Red. masses -- 1.4869 1.6397 1.2620 Frc consts -- 1.4560 1.6413 1.3076 IR Inten -- 3.0141 0.5972 0.2786 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.02 -0.01 0.02 -0.03 0.00 2 6 -0.03 0.03 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.00 3 6 0.11 0.02 -0.02 -0.02 0.00 -0.11 0.08 0.01 -0.01 4 6 -0.04 -0.02 0.01 -0.01 -0.02 0.09 0.01 0.01 0.01 5 6 -0.04 0.02 0.01 0.01 -0.02 -0.09 -0.01 0.01 -0.01 6 6 0.11 -0.02 -0.02 0.02 0.00 0.11 -0.08 0.01 0.01 7 1 -0.08 -0.14 0.07 0.04 0.04 -0.02 0.11 0.13 -0.05 8 1 -0.08 0.14 0.07 -0.04 0.04 0.02 -0.11 0.13 0.05 9 1 -0.27 0.03 0.08 -0.04 0.02 0.53 -0.33 0.02 0.14 10 1 0.00 -0.10 0.15 -0.02 0.27 -0.17 -0.01 -0.23 0.15 11 1 0.00 0.10 0.15 0.02 0.27 0.17 0.01 -0.23 -0.15 12 1 -0.27 -0.03 0.08 0.04 0.02 -0.53 0.33 0.02 -0.14 13 1 0.03 -0.30 -0.31 -0.03 0.10 0.05 0.00 0.21 0.11 14 1 0.03 0.30 -0.31 0.03 0.10 -0.05 0.00 0.21 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 16 6 -0.02 0.06 0.02 -0.05 0.02 -0.06 -0.01 -0.03 0.02 17 6 -0.02 -0.06 0.02 0.05 0.02 0.06 0.01 -0.03 -0.02 18 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 19 1 -0.19 -0.29 0.16 0.11 -0.23 0.04 0.33 0.26 -0.09 20 1 -0.19 0.29 0.16 -0.11 -0.23 -0.04 -0.33 0.26 0.09 21 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 22 8 0.01 0.02 -0.02 0.00 0.00 0.00 0.02 0.02 -0.02 23 8 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 0.02 40 41 42 A A A Frequencies -- 1338.2093 1348.1804 1372.8855 Red. masses -- 1.3027 1.3190 1.6614 Frc consts -- 1.3745 1.4125 1.8450 IR Inten -- 0.7120 0.0030 0.3683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 2 6 -0.02 0.04 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 3 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.05 -0.09 0.05 0.01 4 6 0.00 -0.02 0.03 0.00 0.07 -0.06 0.01 -0.05 0.02 5 6 0.00 -0.02 -0.03 0.00 0.07 0.06 0.01 0.05 0.02 6 6 0.05 0.01 0.01 0.04 -0.01 0.05 -0.09 -0.05 0.01 7 1 -0.13 -0.22 0.07 0.07 0.15 -0.04 0.03 0.03 -0.03 8 1 0.13 -0.22 -0.07 -0.07 0.15 0.04 0.03 -0.03 -0.03 9 1 0.34 0.00 0.04 0.14 0.00 0.35 0.47 0.04 0.00 10 1 -0.01 0.15 -0.12 0.00 -0.18 0.17 0.01 0.19 -0.20 11 1 0.01 0.15 0.12 0.00 -0.18 -0.17 0.01 -0.19 -0.20 12 1 -0.34 0.00 -0.04 -0.14 0.00 -0.35 0.47 -0.04 0.00 13 1 -0.02 0.05 0.05 0.03 -0.37 -0.29 0.00 -0.08 -0.06 14 1 0.02 0.05 -0.05 -0.03 -0.37 0.29 0.00 0.08 -0.06 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 -0.07 0.03 -0.01 -0.03 0.01 0.00 0.12 0.00 17 6 0.01 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.12 0.00 18 1 0.00 -0.18 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 19 1 0.13 0.43 -0.17 -0.07 0.14 -0.06 -0.06 -0.34 0.19 20 1 -0.13 0.43 0.17 0.07 0.14 0.06 -0.06 0.34 0.19 21 1 0.00 -0.13 0.00 0.00 -0.05 0.00 0.02 0.00 -0.04 22 8 0.02 0.02 -0.02 0.00 0.01 0.00 0.01 0.02 -0.01 23 8 -0.02 0.02 0.02 0.00 0.01 0.00 0.01 -0.02 -0.01 43 44 45 A A A Frequencies -- 1379.6305 1394.4733 1397.2951 Red. masses -- 1.2491 1.4869 1.3180 Frc consts -- 1.4008 1.7035 1.5162 IR Inten -- 8.2740 0.2831 1.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.07 -0.03 0.04 0.01 0.01 -0.01 2 6 0.00 0.01 0.00 0.07 -0.03 -0.04 0.01 -0.01 -0.01 3 6 0.02 0.03 0.02 -0.07 0.01 0.06 -0.01 0.00 0.08 4 6 -0.01 -0.06 0.02 0.01 -0.01 -0.01 0.00 -0.06 0.01 5 6 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.00 0.06 0.01 6 6 0.02 -0.03 0.02 0.07 0.01 -0.06 -0.01 0.00 0.08 7 1 0.00 -0.02 0.00 0.10 0.26 -0.05 0.02 0.02 0.00 8 1 0.00 0.02 0.00 -0.10 0.26 0.05 0.02 -0.02 0.00 9 1 -0.03 0.03 -0.21 0.12 0.00 -0.19 -0.08 -0.01 -0.43 10 1 0.01 0.13 -0.10 0.01 0.10 -0.10 -0.01 0.14 -0.19 11 1 0.01 -0.13 -0.10 -0.01 0.10 0.10 -0.01 -0.14 -0.19 12 1 -0.03 -0.03 -0.21 -0.12 0.00 0.19 -0.08 0.01 -0.43 13 1 0.02 -0.20 -0.21 0.02 -0.08 -0.07 0.03 -0.11 -0.15 14 1 0.02 0.20 -0.21 -0.02 -0.08 0.07 0.03 0.11 -0.15 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.06 -0.02 -0.01 -0.06 0.02 -0.02 0.03 -0.05 0.00 17 6 -0.06 0.02 -0.01 0.06 0.02 0.02 0.03 0.05 0.00 18 1 0.00 0.00 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 19 1 0.57 0.06 -0.04 0.51 -0.13 0.05 -0.42 0.14 -0.09 20 1 0.57 -0.06 -0.04 -0.51 -0.13 -0.05 -0.42 -0.14 -0.09 21 1 0.02 0.00 -0.03 0.00 -0.20 0.00 -0.02 0.00 0.04 22 8 -0.01 -0.02 0.02 0.02 0.01 -0.03 0.01 0.00 -0.01 23 8 -0.01 0.02 0.02 -0.02 0.01 0.03 0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1410.5431 1458.0920 1523.1331 Red. masses -- 1.4969 1.2766 1.0745 Frc consts -- 1.7548 1.5991 1.4687 IR Inten -- 0.5754 9.2595 1.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 0.06 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 -0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 4 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 5 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 6 6 -0.02 -0.05 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.20 -0.42 0.11 0.01 0.02 0.00 0.01 0.01 0.00 8 1 0.20 -0.42 -0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 9 1 -0.05 -0.05 0.01 0.05 0.00 0.00 0.00 0.01 -0.01 10 1 -0.01 -0.16 0.11 0.00 -0.01 0.00 -0.29 -0.27 -0.32 11 1 0.01 -0.16 -0.11 0.00 -0.01 0.00 0.29 -0.27 0.32 12 1 0.05 -0.05 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 13 1 0.01 -0.16 -0.11 0.00 -0.01 -0.01 -0.32 -0.24 0.28 14 1 -0.01 -0.16 0.11 0.00 -0.01 0.01 0.32 -0.24 -0.28 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 -0.05 0.04 -0.03 -0.05 -0.02 0.01 0.00 0.00 0.00 17 6 0.05 0.04 0.03 0.05 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 19 1 0.35 -0.20 0.07 0.18 0.08 -0.03 -0.01 0.00 0.00 20 1 -0.35 -0.20 -0.07 -0.18 0.08 0.03 0.01 0.00 0.00 21 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 22 8 0.00 0.00 -0.01 -0.03 0.01 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1540.9178 1590.5900 1688.6072 Red. masses -- 1.0979 1.0941 5.7209 Frc consts -- 1.5359 1.6309 9.6110 IR Inten -- 6.4810 4.9301 1.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.46 -0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 -0.46 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 4 6 0.00 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.01 0.01 5 6 0.00 0.04 -0.05 0.00 -0.01 0.01 0.00 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 -0.12 0.19 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.37 0.12 0.19 9 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 0.07 0.13 10 1 0.29 0.26 0.31 -0.05 -0.05 -0.04 -0.04 -0.01 -0.06 11 1 0.29 -0.26 0.31 -0.05 0.05 -0.04 -0.04 0.01 -0.06 12 1 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.25 -0.07 0.13 13 1 -0.32 -0.24 0.27 0.05 0.03 -0.04 0.04 0.00 -0.05 14 1 -0.32 0.24 0.27 0.05 -0.03 -0.04 0.04 0.00 -0.05 15 6 -0.01 0.00 0.01 -0.07 0.00 0.05 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 17 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 18 1 0.11 0.00 -0.02 0.70 0.00 -0.07 0.00 0.00 0.00 19 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.03 0.00 20 1 -0.03 0.00 0.00 -0.01 0.00 -0.01 0.04 0.03 0.00 21 1 0.02 0.00 -0.11 0.13 0.00 -0.67 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2982.4020 3066.3905 3068.2737 Red. masses -- 1.0700 1.0607 1.0959 Frc consts -- 5.6073 5.8762 6.0788 IR Inten -- 101.8163 16.5032 90.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 10 1 0.01 0.00 -0.01 0.40 -0.16 -0.19 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 -0.40 -0.16 0.19 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 13 1 0.00 0.00 0.00 0.40 -0.17 0.26 0.02 -0.01 0.01 14 1 0.00 0.00 0.00 -0.40 -0.17 -0.26 0.02 0.01 0.01 15 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 1 0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 0.17 19 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 -0.04 -0.10 20 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 0.04 -0.10 21 1 -0.18 0.00 -0.07 0.00 0.00 0.00 0.94 0.00 0.24 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3073.4991 3076.0719 3087.0984 Red. masses -- 1.0872 1.0625 1.0869 Frc consts -- 6.0512 5.9232 6.1028 IR Inten -- 1.7473 33.7135 75.0116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 5 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 10 1 0.06 -0.02 -0.03 0.40 -0.16 -0.19 -0.07 0.03 0.04 11 1 -0.06 -0.02 0.03 0.40 0.16 -0.19 -0.07 -0.03 0.04 12 1 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 13 1 0.06 -0.03 0.04 -0.38 0.16 -0.24 0.09 -0.04 0.06 14 1 -0.06 -0.03 -0.04 -0.38 -0.16 -0.24 0.09 0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 17 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 19 1 -0.01 0.26 0.64 0.00 0.02 0.04 -0.01 0.24 0.57 20 1 0.01 0.26 -0.64 0.00 -0.02 0.04 -0.01 -0.24 0.57 21 1 0.00 0.00 0.00 0.05 0.00 0.01 0.14 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3095.8749 3099.6144 3100.3885 Red. masses -- 1.0860 1.1067 1.0877 Frc consts -- 6.1325 6.2645 6.1601 IR Inten -- 81.2340 0.1994 5.4857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 7 1 0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 0.03 0.02 8 1 -0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 -0.03 0.02 9 1 0.02 0.68 -0.01 0.00 0.03 0.00 0.02 0.61 -0.01 10 1 -0.08 0.03 0.04 0.43 -0.18 -0.22 -0.11 0.04 0.05 11 1 0.08 0.03 -0.04 -0.43 -0.18 0.22 -0.11 -0.04 0.05 12 1 -0.02 0.68 0.01 0.00 0.03 0.00 0.02 -0.61 -0.01 13 1 -0.05 0.02 -0.03 -0.37 0.17 -0.26 0.09 -0.04 0.06 14 1 0.05 0.02 0.03 0.37 0.17 0.26 0.09 0.04 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.05 0.13 0.00 0.00 0.01 0.00 -0.12 -0.29 20 1 0.00 0.05 -0.13 0.00 0.00 -0.01 0.00 0.12 -0.29 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3119.0275 3183.2202 3205.5108 Red. masses -- 1.1058 1.0856 1.1017 Frc consts -- 6.3383 6.4815 6.6695 IR Inten -- 41.4636 8.3748 31.6059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.05 0.04 0.02 2 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.05 -0.04 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.52 -0.39 -0.26 0.52 -0.40 -0.26 8 1 0.00 0.00 0.00 -0.52 -0.39 0.26 0.52 0.40 -0.26 9 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 10 1 0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 13 1 0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 20 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 21 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.211141528.161561667.69235 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): 2.01150 1.18099 1.08218 Zero-point vibrational energy 525834.6 (Joules/Mol) 125.67749 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.28 229.75 340.47 360.26 503.51 (Kelvin) 527.83 571.60 703.73 840.88 893.64 919.17 1031.64 1070.44 1141.61 1147.24 1198.17 1201.73 1252.18 1370.31 1384.87 1387.16 1420.92 1438.04 1474.99 1481.66 1513.81 1534.69 1571.99 1607.83 1637.56 1661.91 1682.43 1713.88 1738.60 1754.24 1825.35 1854.83 1875.37 1907.99 1925.38 1939.73 1975.27 1984.98 2006.33 2010.39 2029.45 2097.87 2191.45 2217.03 2288.50 2429.53 4291.01 4411.85 4414.56 4422.07 4425.78 4441.64 4454.27 4459.65 4460.76 4487.58 4579.94 4612.01 Zero-point correction= 0.200280 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209269 Thermal correction to Gibbs Free Energy= 0.167559 Sum of electronic and zero-point Energies= -500.384600 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375611 Sum of electronic and thermal Free Energies= -500.417321 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.757 87.786 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 17.602 Vibration 1 0.606 1.942 3.281 Vibration 2 0.622 1.892 2.554 Vibration 3 0.656 1.785 1.828 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.166 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.848008D-77 -77.071600 -177.463917 Total V=0 0.112340D+16 15.050533 34.655133 Vib (Bot) 0.212512D-90 -90.672616 -208.781413 Vib (Bot) 1 0.187391D+01 0.272748 0.628025 Vib (Bot) 2 0.126615D+01 0.102486 0.235983 Vib (Bot) 3 0.829873D+00 -0.080988 -0.186483 Vib (Bot) 4 0.779303D+00 -0.108294 -0.249356 Vib (Bot) 5 0.527223D+00 -0.278005 -0.640131 Vib (Bot) 6 0.497317D+00 -0.303367 -0.698528 Vib (Bot) 7 0.449533D+00 -0.347238 -0.799545 Vib (Bot) 8 0.339250D+00 -0.469480 -1.081017 Vib (Bot) 9 0.259570D+00 -0.585745 -1.348728 Vib (V=0) 0.281525D+02 1.449518 3.337637 Vib (V=0) 1 0.243947D+01 0.387295 0.891779 Vib (V=0) 2 0.186130D+01 0.269817 0.621276 Vib (V=0) 3 0.146886D+01 0.166980 0.384486 Vib (V=0) 4 0.142591D+01 0.154093 0.354811 Vib (V=0) 5 0.122661D+01 0.088707 0.204256 Vib (V=0) 6 0.120521D+01 0.081063 0.186655 Vib (V=0) 7 0.117237D+01 0.069064 0.159027 Vib (V=0) 8 0.110423D+01 0.043059 0.099146 Vib (V=0) 9 0.106336D+01 0.026681 0.061436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541298D+06 5.733436 13.201725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069503 -0.000046362 0.000038274 2 6 -0.000069514 0.000046362 0.000038267 3 6 0.000071798 -0.000032804 -0.000026533 4 6 0.000002586 -0.000058987 0.000022090 5 6 0.000002616 0.000058987 0.000022030 6 6 0.000071853 0.000032830 -0.000026471 7 1 -0.000000643 -0.000008706 -0.000004549 8 1 -0.000000641 0.000008704 -0.000004544 9 1 -0.000000223 -0.000013184 0.000003771 10 1 0.000043167 0.000008643 -0.000010015 11 1 0.000043164 -0.000008654 -0.000010000 12 1 -0.000000231 0.000013181 0.000003760 13 1 -0.000010260 -0.000010653 0.000020211 14 1 -0.000010254 0.000010646 0.000020197 15 6 -0.000226792 -0.000000014 0.000206207 16 6 -0.000053627 -0.000087745 -0.000019877 17 6 -0.000053523 0.000087722 -0.000019929 18 1 0.000059302 0.000000022 -0.000115571 19 1 -0.000019368 0.000013857 0.000027403 20 1 -0.000019394 -0.000013888 0.000027385 21 1 0.000093328 -0.000000022 -0.000026417 22 8 0.000073080 0.000088865 -0.000082776 23 8 0.000073078 -0.000088801 -0.000082915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226792 RMS 0.000057685 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109245 RMS 0.000024697 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 0.02284 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 0.09558 0.09872 0.10192 Eigenvalues --- 0.10742 0.11118 0.11252 0.11538 0.12616 Eigenvalues --- 0.17421 0.18023 0.19608 0.19862 0.22191 Eigenvalues --- 0.23013 0.23851 0.24771 0.25539 0.26824 Eigenvalues --- 0.27085 0.29636 0.30007 0.31823 0.32072 Eigenvalues --- 0.33358 0.33479 0.33692 0.33889 0.33935 Eigenvalues --- 0.34032 0.34179 0.34439 0.35086 0.35946 Eigenvalues --- 0.36041 0.39404 0.53351 Angle between quadratic step and forces= 71.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050618 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53133 0.00001 0.00000 0.00006 0.00006 2.53139 R2 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R3 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R4 2.86232 -0.00009 0.00000 -0.00032 -0.00032 2.86200 R5 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R6 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R7 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R8 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R9 2.93779 -0.00003 0.00000 -0.00026 -0.00026 2.93752 R10 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R11 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R12 2.93675 0.00003 0.00000 0.00011 0.00011 2.93687 R13 2.06900 -0.00004 0.00000 -0.00008 -0.00008 2.06892 R14 2.06835 0.00001 0.00000 0.00003 0.00003 2.06838 R15 2.06750 -0.00001 0.00000 -0.00003 -0.00003 2.06746 R16 2.93125 0.00005 0.00000 0.00021 0.00021 2.93146 R17 2.08389 -0.00011 0.00000 -0.00044 -0.00044 2.08345 R18 2.07299 -0.00008 0.00000 -0.00037 -0.00037 2.07262 R19 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R20 2.66896 0.00009 0.00000 0.00040 0.00040 2.66936 R21 2.93783 0.00007 0.00000 0.00039 0.00039 2.93822 R22 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R23 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 R24 2.06806 -0.00003 0.00000 -0.00010 -0.00010 2.06795 R25 2.69872 -0.00005 0.00000 -0.00019 -0.00019 2.69854 A1 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A2 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A3 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A4 1.99683 0.00001 0.00000 0.00000 0.00000 1.99683 A5 2.16223 0.00000 0.00000 0.00002 0.00002 2.16225 A6 2.12402 -0.00001 0.00000 -0.00001 -0.00001 2.12401 A7 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A8 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A9 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A10 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A11 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A12 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A13 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A14 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A15 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A16 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A17 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A18 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A19 1.91090 0.00000 0.00000 0.00000 0.00000 1.91089 A20 1.94434 0.00002 0.00000 0.00022 0.00022 1.94456 A21 1.93619 0.00000 0.00000 0.00011 0.00011 1.93630 A22 1.90258 -0.00001 0.00000 -0.00008 -0.00008 1.90250 A23 1.90204 0.00001 0.00000 0.00004 0.00004 1.90208 A24 1.86676 -0.00001 0.00000 -0.00030 -0.00030 1.86646 A25 1.88609 -0.00002 0.00000 -0.00002 -0.00002 1.88607 A26 1.96767 0.00000 0.00000 0.00003 0.00003 1.96770 A27 1.85621 0.00000 0.00000 -0.00010 -0.00010 1.85611 A28 1.93285 0.00000 0.00000 -0.00012 -0.00012 1.93273 A29 1.89966 0.00004 0.00000 0.00029 0.00029 1.89995 A30 1.91867 -0.00002 0.00000 -0.00005 -0.00005 1.91862 A31 1.90873 0.00006 0.00000 0.00086 0.00086 1.90958 A32 1.92853 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A33 1.92852 -0.00002 0.00000 -0.00015 -0.00015 1.92838 A34 1.90357 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A35 1.90358 -0.00001 0.00000 -0.00016 -0.00016 1.90341 A36 1.89053 0.00000 0.00000 -0.00025 -0.00025 1.89027 A37 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A38 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A39 1.98786 0.00001 0.00000 0.00040 0.00040 1.98825 A40 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A41 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A42 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A43 1.91156 -0.00002 0.00000 -0.00013 -0.00013 1.91142 A44 1.91032 0.00001 0.00000 -0.00003 -0.00003 1.91030 A45 1.98786 0.00001 0.00000 0.00039 0.00039 1.98825 A46 1.95307 0.00000 0.00000 -0.00004 -0.00004 1.95302 A47 1.83114 0.00002 0.00000 -0.00001 -0.00001 1.83113 A48 1.86950 -0.00002 0.00000 -0.00018 -0.00018 1.86932 A49 1.90429 -0.00002 0.00000 -0.00028 -0.00028 1.90401 A50 1.90429 -0.00002 0.00000 -0.00028 -0.00028 1.90401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12611 0.00000 0.00000 0.00018 0.00018 3.12629 D3 -3.12611 0.00000 0.00000 -0.00018 -0.00018 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.00824 -0.00001 0.00000 -0.00002 -0.00002 -1.00827 D6 3.13292 0.00000 0.00000 0.00013 0.00013 3.13305 D7 1.02903 0.00002 0.00000 0.00024 0.00024 1.02928 D8 2.11824 -0.00001 0.00000 0.00015 0.00015 2.11840 D9 -0.02378 0.00000 0.00000 0.00030 0.00030 -0.02348 D10 -2.12766 0.00002 0.00000 0.00042 0.00042 -2.12724 D11 1.00824 0.00001 0.00000 0.00002 0.00002 1.00827 D12 -3.13292 0.00000 0.00000 -0.00013 -0.00013 -3.13305 D13 -1.02903 -0.00002 0.00000 -0.00024 -0.00024 -1.02928 D14 -2.11824 0.00001 0.00000 -0.00015 -0.00015 -2.11840 D15 0.02378 0.00000 0.00000 -0.00030 -0.00030 0.02348 D16 2.12766 -0.00002 0.00000 -0.00042 -0.00042 2.12724 D17 -0.95634 0.00000 0.00000 -0.00002 -0.00002 -0.95636 D18 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D19 1.16424 0.00000 0.00000 0.00014 0.00014 1.16438 D20 -3.11948 0.00001 0.00000 0.00004 0.00004 -3.11944 D21 1.03274 0.00000 0.00000 -0.00018 -0.00018 1.03256 D22 -0.99890 0.00001 0.00000 0.00019 0.00019 -0.99870 D23 1.05257 0.00001 0.00000 -0.00001 -0.00001 1.05257 D24 -1.07839 -0.00001 0.00000 -0.00023 -0.00023 -1.07862 D25 -3.11003 0.00001 0.00000 0.00015 0.00015 -3.10988 D26 0.97520 0.00000 0.00000 0.00015 0.00015 0.97534 D27 -1.17198 0.00001 0.00000 0.00030 0.00030 -1.17167 D28 3.01929 0.00002 0.00000 0.00029 0.00029 3.01958 D29 -1.05298 0.00001 0.00000 0.00009 0.00009 -1.05290 D30 3.08303 0.00001 0.00000 0.00024 0.00024 3.08327 D31 0.99111 0.00002 0.00000 0.00023 0.00023 0.99134 D32 3.11039 0.00000 0.00000 0.00009 0.00009 3.11048 D33 0.96322 0.00000 0.00000 0.00024 0.00024 0.96346 D34 -1.12870 0.00001 0.00000 0.00023 0.00023 -1.12847 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10576 0.00000 0.00000 -0.00004 -0.00004 -2.10580 D37 2.09987 0.00001 0.00000 0.00012 0.00012 2.09998 D38 2.10576 0.00000 0.00000 0.00004 0.00004 2.10580 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07756 0.00001 0.00000 0.00016 0.00016 -2.07740 D41 -2.09987 -0.00001 0.00000 -0.00012 -0.00012 -2.09998 D42 2.07756 -0.00001 0.00000 -0.00016 -0.00016 2.07740 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 0.95634 0.00000 0.00000 0.00002 0.00002 0.95636 D45 3.11948 -0.00001 0.00000 -0.00004 -0.00004 3.11944 D46 -1.05257 -0.00001 0.00000 0.00001 0.00001 -1.05257 D47 3.08730 0.00001 0.00000 0.00024 0.00024 3.08754 D48 -1.03274 0.00000 0.00000 0.00018 0.00018 -1.03256 D49 1.07839 0.00001 0.00000 0.00023 0.00023 1.07862 D50 -1.16424 0.00000 0.00000 -0.00014 -0.00014 -1.16438 D51 0.99890 -0.00001 0.00000 -0.00019 -0.00019 0.99870 D52 3.11003 -0.00001 0.00000 -0.00015 -0.00015 3.10988 D53 -0.97520 0.00000 0.00000 -0.00015 -0.00015 -0.97534 D54 1.17198 -0.00001 0.00000 -0.00031 -0.00031 1.17167 D55 -3.01929 -0.00002 0.00000 -0.00029 -0.00029 -3.01958 D56 1.05298 -0.00001 0.00000 -0.00009 -0.00009 1.05290 D57 -3.08303 -0.00001 0.00000 -0.00024 -0.00024 -3.08327 D58 -0.99111 -0.00002 0.00000 -0.00023 -0.00023 -0.99134 D59 -3.11039 0.00000 0.00000 -0.00009 -0.00009 -3.11048 D60 -0.96322 0.00000 0.00000 -0.00025 -0.00025 -0.96346 D61 1.12870 -0.00001 0.00000 -0.00023 -0.00023 1.12847 D62 1.78118 -0.00004 0.00000 -0.00256 -0.00256 1.77862 D63 -2.40334 0.00002 0.00000 -0.00170 -0.00170 -2.40504 D64 -0.33358 0.00001 0.00000 -0.00213 -0.00212 -0.33571 D65 -1.78118 0.00004 0.00000 0.00256 0.00256 -1.77862 D66 2.40334 -0.00002 0.00000 0.00170 0.00170 2.40504 D67 0.33358 -0.00001 0.00000 0.00213 0.00213 0.33571 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12164 0.00000 0.00000 -0.00015 -0.00015 2.12149 D70 -2.14033 -0.00001 0.00000 -0.00039 -0.00039 -2.14072 D71 -2.12165 0.00000 0.00000 0.00015 0.00015 -2.12149 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02121 -0.00001 0.00000 -0.00024 -0.00024 2.02097 D74 2.14032 0.00001 0.00000 0.00039 0.00039 2.14072 D75 -2.02122 0.00001 0.00000 0.00024 0.00024 -2.02097 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.89041 -0.00001 0.00000 -0.00123 -0.00123 1.88918 D78 -0.19973 0.00000 0.00000 -0.00128 -0.00128 -0.20101 D79 -2.27797 0.00000 0.00000 -0.00114 -0.00114 -2.27911 D80 -1.89040 0.00001 0.00000 0.00122 0.00122 -1.88918 D81 0.19973 0.00000 0.00000 0.00127 0.00127 0.20101 D82 2.27798 0.00000 0.00000 0.00114 0.00114 2.27911 Item Value Threshold Converged? 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,0.00008278,-0.00007308,0.00008880,0.00008291|||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 10 minutes 10.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 10:01:15 2018.