Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6796. 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 16-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_TS for MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.04753 0.00508 1.39012 H 0.00688 -0.00091 1.69393 H -1.62658 0.01331 2.34083 C -1.48477 1.16687 0.5141 H -1.2182 2.18811 0.7335 C -2.52328 0.72566 -0.29297 H -3.16449 1.3354 -0.90521 C -1.50073 -1.15726 0.52405 H -1.24024 -2.17939 0.74547 C -2.5318 -0.70981 -0.28795 H -3.17965 -1.31612 -0.89664 C 1.1339 -1.46648 -0.25314 C 2.23927 -0.67602 0.38676 C 2.24485 0.65718 0.3886 C 1.14686 1.45869 -0.24956 C 0.08202 0.68876 -0.95443 C 0.07852 -0.68584 -0.9577 H 3.02828 -1.2792 0.84285 H 3.03882 1.25241 0.84654 H -0.47568 1.26003 -1.70129 H -0.4886 -1.25112 -1.70156 O 1.15561 2.67076 -0.20095 O 1.13135 -2.6787 -0.20476 Add virtual bond connecting atoms C16 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C8 Dist= 4.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0973 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1132 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5193 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5187 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.078 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3873 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.2 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4355 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0778 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.3866 calculate D2E/DX2 analytically ! ! R12 R(8,17) 2.2163 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.076 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.502 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4898 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2132 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3332 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.5017 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4911 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2131 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3746 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0932 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.2723 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.1258 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 116.1324 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6986 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 109.7226 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.8201 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.4042 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 107.9195 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 90.7875 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 127.2144 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 99.5332 calculate D2E/DX2 analytically ! ! A12 A(6,4,16) 94.3407 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 126.649 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.6896 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 124.4096 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 122.4486 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 107.9908 calculate D2E/DX2 analytically ! ! A18 A(1,8,17) 90.3343 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 127.3051 calculate D2E/DX2 analytically ! ! A20 A(9,8,17) 99.6053 calculate D2E/DX2 analytically ! ! A21 A(10,8,17) 93.9968 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.6824 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 124.4066 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 126.6649 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.5535 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 120.6899 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 122.7468 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 121.9997 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 114.7485 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 123.2518 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 122.01 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 123.2473 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 114.7426 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 116.5777 calculate D2E/DX2 analytically ! ! A35 A(14,15,22) 120.7286 calculate D2E/DX2 analytically ! ! A36 A(16,15,22) 122.6836 calculate D2E/DX2 analytically ! ! A37 A(4,16,15) 94.6363 calculate D2E/DX2 analytically ! ! A38 A(4,16,17) 102.5382 calculate D2E/DX2 analytically ! ! A39 A(4,16,20) 88.8052 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 121.2837 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 114.6717 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 121.3065 calculate D2E/DX2 analytically ! ! A43 A(8,17,12) 94.4242 calculate D2E/DX2 analytically ! ! A44 A(8,17,16) 102.2946 calculate D2E/DX2 analytically ! ! A45 A(8,17,21) 88.5831 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.4021 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 114.736 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 121.3426 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -46.1898 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 150.4527 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,16) 55.6343 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 72.9677 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -90.3898 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,16) 174.7918 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -171.8344 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 24.808 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,16) -70.0104 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 45.5429 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -150.39 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,17) -56.0785 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -73.6374 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 90.4296 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,17) -175.2588 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 171.1831 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -24.7499 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,17) 69.5617 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 168.951 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -16.6437 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 6.6267 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -178.968 calculate D2E/DX2 analytically ! ! D23 D(16,4,6,7) -98.8121 calculate D2E/DX2 analytically ! ! D24 D(16,4,6,10) 75.5932 calculate D2E/DX2 analytically ! ! D25 D(1,4,16,15) -85.1451 calculate D2E/DX2 analytically ! ! D26 D(1,4,16,17) 38.3416 calculate D2E/DX2 analytically ! ! D27 D(1,4,16,20) 160.1977 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,15) 37.931 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,17) 161.4177 calculate D2E/DX2 analytically ! ! D30 D(5,4,16,20) -76.7262 calculate D2E/DX2 analytically ! ! D31 D(6,4,16,15) 166.8175 calculate D2E/DX2 analytically ! ! D32 D(6,4,16,17) -69.6958 calculate D2E/DX2 analytically ! ! D33 D(6,4,16,20) 52.1603 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) 0.1209 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -174.5021 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 174.6807 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0577 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 16.4653 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -169.0657 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 179.5334 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -5.9976 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,6) -75.1873 calculate D2E/DX2 analytically ! ! D43 D(17,8,10,11) 99.2817 calculate D2E/DX2 analytically ! ! D44 D(1,8,17,12) 85.3689 calculate D2E/DX2 analytically ! ! D45 D(1,8,17,16) -38.1167 calculate D2E/DX2 analytically ! ! D46 D(1,8,17,21) -159.9288 calculate D2E/DX2 analytically ! ! D47 D(9,8,17,12) -37.6673 calculate D2E/DX2 analytically ! ! D48 D(9,8,17,16) -161.1528 calculate D2E/DX2 analytically ! ! D49 D(9,8,17,21) 77.035 calculate D2E/DX2 analytically ! ! D50 D(10,8,17,12) -166.57 calculate D2E/DX2 analytically ! ! D51 D(10,8,17,16) 69.9444 calculate D2E/DX2 analytically ! ! D52 D(10,8,17,21) -51.8677 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) 3.4234 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,18) -176.4815 calculate D2E/DX2 analytically ! ! D55 D(23,12,13,14) -177.6914 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,18) 2.4038 calculate D2E/DX2 analytically ! ! D57 D(13,12,17,8) -110.8215 calculate D2E/DX2 analytically ! ! D58 D(13,12,17,16) -3.5167 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,21) 158.7007 calculate D2E/DX2 analytically ! ! D60 D(23,12,17,8) 70.3182 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) 177.6231 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -20.1595 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,15) -0.0336 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,19) -179.9099 calculate D2E/DX2 analytically ! ! D65 D(18,13,14,15) 179.8631 calculate D2E/DX2 analytically ! ! D66 D(18,13,14,19) -0.0132 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) -3.257 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,22) 177.8697 calculate D2E/DX2 analytically ! ! D69 D(19,14,15,16) 176.6291 calculate D2E/DX2 analytically ! ! D70 D(19,14,15,22) -2.2441 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,4) 110.8225 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,17) 3.1165 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,20) -158.3621 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,4) -70.3282 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,17) -178.0342 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,20) 20.4871 calculate D2E/DX2 analytically ! ! D77 D(4,16,17,8) -0.1177 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,12) -103.1523 calculate D2E/DX2 analytically ! ! D79 D(4,16,17,21) 95.7998 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,8) 103.2985 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,12) 0.264 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,21) -160.7839 calculate D2E/DX2 analytically ! ! D83 D(20,16,17,8) -96.4475 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) 160.5179 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) -0.53 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047534 0.005076 1.390119 2 1 0 0.006876 -0.000913 1.693935 3 1 0 -1.626580 0.013309 2.340829 4 6 0 -1.484773 1.166865 0.514098 5 1 0 -1.218202 2.188107 0.733498 6 6 0 -2.523281 0.725665 -0.292967 7 1 0 -3.164487 1.335398 -0.905210 8 6 0 -1.500727 -1.157264 0.524047 9 1 0 -1.240237 -2.179394 0.745468 10 6 0 -2.531804 -0.709805 -0.287954 11 1 0 -3.179654 -1.316117 -0.896636 12 6 0 1.133896 -1.466477 -0.253139 13 6 0 2.239268 -0.676022 0.386764 14 6 0 2.244850 0.657180 0.388597 15 6 0 1.146863 1.458688 -0.249562 16 6 0 0.082022 0.688761 -0.954429 17 6 0 0.078517 -0.685837 -0.957699 18 1 0 3.028275 -1.279201 0.842845 19 1 0 3.038824 1.252413 0.846541 20 1 0 -0.475679 1.260027 -1.701286 21 1 0 -0.488603 -1.251119 -1.701561 22 8 0 1.155610 2.670761 -0.200946 23 8 0 1.131349 -2.678697 -0.204765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097324 0.000000 3 H 1.113199 1.756945 0.000000 4 C 1.519324 2.231757 2.165120 0.000000 5 H 2.286023 2.686087 2.734964 1.078022 0.000000 6 C 2.351565 3.298089 2.872003 1.387267 2.212600 7 H 3.394081 4.312636 3.827512 2.205510 2.683375 8 C 1.518716 2.231289 2.164897 2.324206 3.363807 9 H 2.285743 2.683405 2.739048 3.363151 4.367573 10 C 2.351604 3.297773 2.872773 2.293785 3.341677 11 H 3.394222 4.312169 3.828916 3.320842 4.334076 12 C 3.102322 2.684986 4.066776 3.792173 4.456658 13 C 3.503381 2.673582 4.386152 4.157034 4.503061 14 C 3.502581 2.673110 4.383349 3.766380 3.802028 15 C 3.101116 2.684620 4.060940 2.755693 2.663079 16 C 2.690767 2.737723 3.772835 2.200001 2.605325 17 C 2.693993 2.739601 3.778419 2.835942 3.577873 18 H 4.308259 3.389281 5.057887 5.143824 5.483315 19 H 4.306930 3.388452 5.053144 4.536603 4.360111 20 H 3.385071 3.653814 4.383785 2.436160 2.709399 21 H 3.383625 3.652110 4.385737 3.427557 4.276692 22 O 3.806732 3.471024 4.611210 3.121637 2.596368 23 O 3.807076 3.469874 4.618779 4.706295 5.485117 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 C 2.293153 3.320277 0.000000 9 H 3.341244 4.333733 1.077790 0.000000 10 C 1.435504 2.228037 1.386609 2.212645 0.000000 11 H 2.228029 2.651572 2.205079 2.683858 1.076020 12 C 4.264038 5.172214 2.764212 2.672447 3.743143 13 C 5.010851 5.908940 3.773327 3.807328 4.818662 14 C 4.817083 5.603110 4.164120 4.507698 5.014258 15 C 3.742882 4.362661 3.801501 4.463628 4.270413 16 C 2.688215 3.310647 2.845838 3.586688 3.038464 17 C 3.033737 3.821678 2.216264 2.621183 2.694978 18 H 6.010768 6.945656 4.541845 4.363488 5.702403 19 H 5.702013 6.446440 5.149569 5.486153 6.014089 20 H 2.541963 2.805192 3.441820 4.289612 3.178898 21 H 3.167290 3.805864 2.446740 2.722976 2.542828 22 O 4.162464 4.576289 4.715455 5.491793 5.003281 23 O 4.995376 5.920962 3.126299 2.603203 4.159585 11 12 13 14 15 11 H 0.000000 12 C 4.363876 0.000000 13 C 5.605493 1.502046 0.000000 14 C 5.913626 2.481122 1.333216 0.000000 15 C 5.180444 2.925197 2.480977 1.501745 0.000000 16 C 3.829022 2.498659 2.883598 2.546083 1.491144 17 C 3.319136 1.489842 2.544900 2.882569 2.498361 18 H 6.447135 2.196571 1.092872 2.137679 3.497014 19 H 6.950215 3.497201 2.137650 1.092891 2.196249 20 H 3.820400 3.481622 3.934358 3.483147 2.186232 21 H 2.809606 2.185591 3.483262 3.934734 3.482255 22 O 5.930742 4.137625 3.566606 2.364003 1.213079 23 O 4.573846 1.213187 2.363915 3.566516 4.137657 16 17 18 19 20 16 C 0.000000 17 C 1.374606 0.000000 18 H 3.972842 3.506439 0.000000 19 H 3.507688 3.971839 2.531639 0.000000 20 H 1.093239 2.155561 5.019759 4.340877 0.000000 21 H 2.155679 1.092932 4.340878 5.020283 2.511179 22 O 2.376689 3.605489 4.494283 2.579813 2.627222 23 O 3.605947 2.376311 2.579613 4.494144 4.509508 21 22 23 21 H 0.000000 22 O 4.509592 0.000000 23 O 2.627285 5.349515 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.047534 -0.005076 1.390119 2 1 0 -0.006876 0.000913 1.693935 3 1 0 1.626580 -0.013309 2.340829 4 6 0 1.484773 -1.166865 0.514098 5 1 0 1.218202 -2.188107 0.733498 6 6 0 2.523281 -0.725665 -0.292967 7 1 0 3.164487 -1.335398 -0.905210 8 6 0 1.500727 1.157264 0.524047 9 1 0 1.240237 2.179394 0.745468 10 6 0 2.531804 0.709805 -0.287954 11 1 0 3.179654 1.316117 -0.896636 12 6 0 -1.133896 1.466477 -0.253139 13 6 0 -2.239268 0.676022 0.386764 14 6 0 -2.244850 -0.657180 0.388597 15 6 0 -1.146863 -1.458688 -0.249562 16 6 0 -0.082022 -0.688761 -0.954429 17 6 0 -0.078517 0.685837 -0.957699 18 1 0 -3.028275 1.279201 0.842845 19 1 0 -3.038824 -1.252413 0.846541 20 1 0 0.475679 -1.260027 -1.701286 21 1 0 0.488603 1.251119 -1.701561 22 8 0 -1.155611 -2.670761 -0.200946 23 8 0 -1.131349 2.678697 -0.204765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359759 0.9408870 0.6123344 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.979551956233 -0.009592254932 2.626944767806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.012994610135 0.001725398270 3.201073008910 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.073791164892 -0.025151092564 4.423525505917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.805814876014 -2.205055859284 0.971504178567 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.302067644138 -4.134922097623 1.386110432273 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 4.768309924685 -1.371307412126 -0.553627000363 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 5.980013692731 -2.523536424663 -1.710599258544 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.835962355613 2.186912525239 0.990305970932 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.343708396506 4.118457826942 1.408729981652 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 4.784415466425 1.341337249559 -0.544154048923 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 6.008675736629 2.487100479004 -1.694397181317 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -2.142753292041 2.771240677127 -0.478363101326 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -4.231602802474 1.277497139347 0.730877810060 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -4.242150999051 -1.241890843235 0.734342433952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -2.167256693253 -2.756521521369 -0.471603777716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -0.154999899632 -1.301569374276 -1.803608989879 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 47 - 50 -0.148376550542 1.296043689311 -1.809787884108 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -5.722610946495 2.417340434369 1.592747052719 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -5.742544835827 -2.366717663493 1.599731480506 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 0.898903554089 -2.381106120966 -3.214964142513 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 0.923325939678 2.364271418328 -3.215484232940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -2.183787365028 -5.047007053040 -0.379732568581 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -2.137940358481 5.062003771819 -0.386949281504 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.4521208065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.461243836361E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.27D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.34D-03 Max=3.22D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.94D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.19D-04 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.69D-05 Max=3.26D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.95D-06 Max=3.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=1.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=1.86D-07 Max=2.08D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=4.63D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.26D-08 Max=1.79D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.18D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18270 -1.18122 -1.14553 -1.08015 -0.98254 Alpha occ. eigenvalues -- -0.92840 -0.92256 -0.89178 -0.80822 -0.78572 Alpha occ. eigenvalues -- -0.73348 -0.69893 -0.65783 -0.63468 -0.62706 Alpha occ. eigenvalues -- -0.62016 -0.60275 -0.56339 -0.54967 -0.54376 Alpha occ. eigenvalues -- -0.53007 -0.51169 -0.51022 -0.50258 -0.50061 Alpha occ. eigenvalues -- -0.48552 -0.47743 -0.44017 -0.42220 -0.39782 Alpha occ. eigenvalues -- -0.37873 -0.36736 -0.34855 Alpha virt. eigenvalues -- -0.06385 -0.00755 -0.00410 0.02058 0.04811 Alpha virt. eigenvalues -- 0.06826 0.08726 0.10471 0.11489 0.11739 Alpha virt. eigenvalues -- 0.13283 0.13484 0.13943 0.15382 0.15784 Alpha virt. eigenvalues -- 0.17067 0.17547 0.18596 0.18915 0.19039 Alpha virt. eigenvalues -- 0.19163 0.19766 0.20364 0.20408 0.20618 Alpha virt. eigenvalues -- 0.20730 0.21418 0.21643 0.21718 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18270 -1.18122 -1.14553 -1.08015 -0.98254 1 1 C 1S 0.01738 0.10055 0.34478 -0.11152 -0.09580 2 1PX 0.00075 0.00502 0.06320 -0.06551 -0.04074 3 1PY -0.01105 0.00191 -0.00012 -0.00006 -0.00127 4 1PZ -0.00605 -0.03477 -0.11517 0.03425 -0.00887 5 2 H 1S 0.00846 0.04877 0.11993 0.00271 -0.02990 6 3 H 1S 0.00576 0.03331 0.12413 -0.05122 -0.05560 7 4 C 1S 0.03837 0.09637 0.34324 -0.13798 -0.05564 8 1PX -0.01159 -0.00488 0.04016 -0.05851 -0.05830 9 1PY -0.00108 0.03223 0.13864 -0.05202 -0.03290 10 1PZ -0.00637 -0.00781 -0.02378 0.00395 -0.03273 11 5 H 1S 0.02564 0.03621 0.09381 -0.03426 -0.00464 12 6 C 1S 0.01945 0.07639 0.33241 -0.17994 -0.10306 13 1PX -0.01015 -0.03046 -0.10596 0.03257 -0.00755 14 1PY -0.00158 0.01811 0.08191 -0.04381 -0.03137 15 1PZ 0.00382 0.01811 0.07608 -0.03994 -0.03468 16 7 H 1S 0.00614 0.01921 0.08719 -0.05237 -0.03112 17 8 C 1S -0.00360 0.10316 0.34251 -0.13935 -0.06259 18 1PX 0.00885 -0.00860 0.03860 -0.05730 -0.05750 19 1PY -0.01168 -0.03005 -0.13910 0.05266 0.03301 20 1PZ 0.00327 -0.00966 -0.02462 0.00483 -0.03085 21 9 H 1S -0.01165 0.04234 0.09342 -0.03481 -0.00796 22 10 C 1S 0.00710 0.07842 0.33205 -0.18038 -0.10671 23 1PX -0.00076 -0.03220 -0.10665 0.03338 -0.00559 24 1PY -0.00746 -0.01638 -0.08142 0.04340 0.02931 25 1PZ 0.00241 0.01824 0.07564 -0.03981 -0.03525 26 11 H 1S 0.00061 0.02011 0.08700 -0.05253 -0.03277 27 12 C 1S -0.26445 0.40587 -0.01180 0.20183 0.04644 28 1PX 0.00051 0.00741 0.03365 -0.03567 0.16991 29 1PY -0.19516 0.21423 -0.15013 -0.23134 -0.03123 30 1PZ -0.00767 0.00978 -0.00957 0.00610 -0.11419 31 13 C 1S -0.04875 0.13669 0.06283 0.41122 -0.37650 32 1PX -0.02372 0.06220 0.01967 0.06667 0.05188 33 1PY -0.06590 0.03481 -0.04071 -0.12772 0.11357 34 1PZ 0.01341 -0.03294 -0.00621 -0.04085 -0.03514 35 14 C 1S 0.09186 0.11176 0.06305 0.41150 -0.37652 36 1PX 0.04275 0.05022 0.02017 0.06786 0.05113 37 1PY -0.07448 -0.01053 0.04033 0.12683 -0.11404 38 1PZ -0.02369 -0.02637 -0.00637 -0.04127 -0.03490 39 15 C 1S 0.38719 0.29084 -0.01077 0.20246 0.04722 40 1PX -0.00025 0.00600 0.03532 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20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.816280 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.817871 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.817296 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.461968 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.462735 Mulliken charges: 1 1 C -0.311591 2 H 0.160242 3 H 0.177313 4 C -0.084634 5 H 0.157134 6 C -0.169178 7 H 0.155716 8 C -0.081836 9 H 0.157028 10 C -0.171565 11 H 0.156007 12 C 0.520128 13 C -0.239831 14 C -0.241040 15 C 0.519330 16 C -0.251806 17 C -0.258876 18 H 0.183611 19 H 0.183720 20 H 0.182129 21 H 0.182704 22 O -0.461968 23 O -0.462735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025965 4 C 0.072499 6 C -0.013463 8 C 0.075192 10 C -0.015558 12 C 0.520128 13 C -0.056220 14 C -0.057321 15 C 0.519330 16 C -0.069677 17 C -0.076172 22 O -0.461968 23 O -0.462735 APT charges: 1 1 C -0.311591 2 H 0.160242 3 H 0.177313 4 C -0.084634 5 H 0.157134 6 C -0.169178 7 H 0.155716 8 C -0.081836 9 H 0.157028 10 C -0.171565 11 H 0.156007 12 C 0.520128 13 C -0.239831 14 C -0.241040 15 C 0.519330 16 C -0.251806 17 C -0.258876 18 H 0.183611 19 H 0.183720 20 H 0.182129 21 H 0.182704 22 O -0.461968 23 O -0.462735 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025965 4 C 0.072499 6 C -0.013463 8 C 0.075192 10 C -0.015558 12 C 0.520128 13 C -0.056220 14 C -0.057321 15 C 0.519330 16 C -0.069677 17 C -0.076172 22 O -0.461968 23 O -0.462735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2761 Y= -0.0231 Z= 0.8331 Tot= 1.5241 N-N= 4.344521208065D+02 E-N=-7.833668814816D+02 KE=-4.141816250774D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.182704 -0.974182 2 O -1.181220 -1.004974 3 O -1.145532 -1.127588 4 O -1.080151 -1.044660 5 O -0.982543 -0.989799 6 O -0.928397 -0.925797 7 O -0.922558 -0.953436 8 O -0.891781 -0.852124 9 O -0.808220 -0.790526 10 O -0.785721 -0.734924 11 O -0.733483 -0.752649 12 O -0.698931 -0.721467 13 O -0.657835 -0.650643 14 O -0.634683 -0.568109 15 O -0.627060 -0.544933 16 O -0.620162 -0.581696 17 O -0.602746 -0.564103 18 O -0.563386 -0.555571 19 O -0.549673 -0.418024 20 O -0.543755 -0.482257 21 O -0.530067 -0.447091 22 O -0.511687 -0.469260 23 O -0.510219 -0.420295 24 O -0.502580 -0.481539 25 O -0.500613 -0.486647 26 O -0.485516 -0.488812 27 O -0.477425 -0.476287 28 O -0.440167 -0.464649 29 O -0.422201 -0.388794 30 O -0.397824 -0.263977 31 O -0.378731 -0.296718 32 O -0.367356 -0.394411 33 O -0.348550 -0.393139 34 V -0.063851 -0.289023 35 V -0.007546 -0.308873 36 V -0.004101 -0.297493 37 V 0.020580 -0.226075 38 V 0.048107 -0.257869 39 V 0.068260 -0.243069 40 V 0.087256 -0.246297 41 V 0.104709 -0.240936 42 V 0.114889 -0.206001 43 V 0.117390 -0.227073 44 V 0.132833 -0.181349 45 V 0.134841 -0.227849 46 V 0.139430 -0.119535 47 V 0.153817 -0.191931 48 V 0.157837 -0.066462 49 V 0.170669 -0.194494 50 V 0.175467 -0.251515 51 V 0.185959 -0.257379 52 V 0.189149 -0.253607 53 V 0.190394 -0.262635 54 V 0.191632 -0.146058 55 V 0.197655 -0.261853 56 V 0.203644 -0.266663 57 V 0.204084 -0.279064 58 V 0.206178 -0.258154 59 V 0.207297 -0.276266 60 V 0.214177 -0.259003 61 V 0.216425 -0.255455 62 V 0.217178 -0.214008 Total kinetic energy from orbitals=-4.141816250774D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.325 0.025 131.043 -13.536 0.061 42.533 Calling FoFJK, ICntrl= 100147 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 -0.000025117 0.000013733 -0.000018555 2 1 0.000010170 -0.000027640 0.000035878 3 1 0.000005822 -0.000001187 -0.000001569 4 6 -0.011608615 0.003558023 0.010898100 5 1 0.000002252 0.000008594 -0.000003043 6 6 -0.000045639 -0.000036570 -0.000014887 7 1 0.000026304 0.000007745 0.000020472 8 6 -0.011205952 -0.003346952 0.010530155 9 1 0.000004904 -0.000005755 -0.000004400 10 6 -0.000028238 0.000034683 -0.000017521 11 1 0.000033808 -0.000005099 0.000018945 12 6 -0.000013553 0.000012905 0.000000511 13 6 -0.000008616 -0.000008385 -0.000009219 14 6 -0.000000033 0.000023639 -0.000027020 15 6 0.000004193 -0.000002823 -0.000004332 16 6 0.011621645 -0.003607058 -0.010810503 17 6 0.011243161 0.003382320 -0.010476673 18 1 -0.000002232 0.000002471 0.000010558 19 1 0.000000995 -0.000001023 0.000001196 20 1 -0.000005906 0.000042065 -0.000060343 21 1 -0.000008951 -0.000035908 -0.000058773 22 8 0.000000047 0.000005137 -0.000004385 23 8 -0.000000447 -0.000012912 -0.000004591 ------------------------------------------------------------------- Cartesian Forces: Max 0.011621645 RMS 0.003856901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016053798 RMS 0.001794232 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03275 0.00188 0.00332 0.00505 0.00676 Eigenvalues --- 0.01042 0.01052 0.01450 0.01521 0.01558 Eigenvalues --- 0.02034 0.02164 0.02355 0.02567 0.02934 Eigenvalues --- 0.03000 0.03044 0.03208 0.03286 0.03308 Eigenvalues --- 0.03987 0.04016 0.04787 0.04840 0.04986 Eigenvalues --- 0.05601 0.06422 0.06576 0.07222 0.07364 Eigenvalues --- 0.09137 0.09440 0.10161 0.10294 0.11790 Eigenvalues --- 0.13015 0.13148 0.13660 0.14386 0.16684 Eigenvalues --- 0.22717 0.25122 0.25344 0.25409 0.25892 Eigenvalues --- 0.26296 0.26751 0.26968 0.27162 0.27714 Eigenvalues --- 0.29509 0.31191 0.31670 0.33477 0.34871 Eigenvalues --- 0.36165 0.38930 0.44898 0.50291 0.60132 Eigenvalues --- 0.71986 0.87711 0.87976 Eigenvectors required to have negative eigenvalues: R7 R12 D84 D82 D8 1 -0.57056 -0.56329 -0.15405 0.15275 0.13136 D17 R9 D76 D62 R23 1 -0.13133 -0.11834 0.11481 -0.11223 0.10862 RFO step: Lambda0=8.077937314D-03 Lambda=-2.57124398D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.983 Iteration 1 RMS(Cart)= 0.02114930 RMS(Int)= 0.00110275 Iteration 2 RMS(Cart)= 0.00097131 RMS(Int)= 0.00062282 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00062282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07364 0.00002 0.00000 0.00204 0.00204 2.07568 R2 2.10364 0.00000 0.00000 -0.00212 -0.00212 2.10152 R3 2.87111 0.00043 0.00000 0.00272 0.00280 2.87391 R4 2.86996 0.00041 0.00000 0.00238 0.00244 2.87239 R5 2.03717 0.00001 0.00000 0.00123 0.00123 2.03840 R6 2.62155 0.00010 0.00000 0.04119 0.04123 2.66278 R7 4.15740 0.01605 0.00000 -0.16837 -0.16843 3.98897 R8 2.03333 -0.00002 0.00000 0.00128 0.00128 2.03461 R9 2.71271 0.00028 0.00000 -0.04787 -0.04773 2.66498 R10 2.03673 0.00001 0.00000 0.00115 0.00115 2.03788 R11 2.62031 0.00010 0.00000 0.04068 0.04073 2.66104 R12 4.18813 0.01566 0.00000 -0.17040 -0.17044 4.01769 R13 2.03338 -0.00003 0.00000 0.00128 0.00128 2.03466 R14 2.83845 -0.00002 0.00000 -0.00027 -0.00053 2.83793 R15 2.81539 0.00001 0.00000 -0.00723 -0.00698 2.80841 R16 2.29259 0.00001 0.00000 0.00259 0.00259 2.29518 R17 2.51941 -0.00003 0.00000 -0.00024 -0.00073 2.51868 R18 2.06523 0.00000 0.00000 0.00003 0.00003 2.06526 R19 2.83789 -0.00005 0.00000 -0.00049 -0.00075 2.83713 R20 2.06526 0.00000 0.00000 0.00002 0.00002 2.06529 R21 2.81785 0.00001 0.00000 -0.00651 -0.00625 2.81160 R22 2.29239 0.00000 0.00000 0.00246 0.00246 2.29484 R23 2.59763 -0.00080 0.00000 0.04068 0.04094 2.63857 R24 2.06592 0.00007 0.00000 0.00085 0.00085 2.06678 R25 2.06534 0.00006 0.00000 0.00057 0.00057 2.06592 A1 1.83735 0.00005 0.00000 0.00420 0.00410 1.84145 A2 2.02678 0.00004 0.00000 -0.00247 -0.00221 2.02457 A3 2.02689 -0.00002 0.00000 -0.00275 -0.00249 2.02441 A4 1.91460 -0.00020 0.00000 0.00775 0.00775 1.92235 A5 1.91502 -0.00017 0.00000 0.00787 0.00787 1.92289 A6 1.74219 0.00027 0.00000 -0.01368 -0.01427 1.72792 A7 2.13636 0.00011 0.00000 0.00508 0.00317 2.13953 A8 1.88355 -0.00026 0.00000 -0.01631 -0.01805 1.86550 A9 1.58454 0.00042 0.00000 0.03362 0.03381 1.61835 A10 2.22031 0.00013 0.00000 -0.01768 -0.01905 2.20126 A11 1.73718 -0.00033 0.00000 0.03267 0.03260 1.76978 A12 1.64655 0.00004 0.00000 0.02526 0.02574 1.67230 A13 2.21044 -0.00010 0.00000 -0.01961 -0.01948 2.19096 A14 1.89699 0.00015 0.00000 0.00008 -0.00018 1.89681 A15 2.17136 -0.00003 0.00000 0.01901 0.01910 2.19046 A16 2.13713 0.00011 0.00000 0.00575 0.00403 2.14116 A17 1.88480 -0.00027 0.00000 -0.01593 -0.01768 1.86712 A18 1.57663 0.00051 0.00000 0.03435 0.03454 1.61117 A19 2.22189 0.00013 0.00000 -0.01674 -0.01800 2.20389 A20 1.73844 -0.00042 0.00000 0.02897 0.02885 1.76729 A21 1.64055 0.00009 0.00000 0.02606 0.02657 1.66713 A22 1.89687 0.00017 0.00000 0.00002 -0.00024 1.89663 A23 2.17131 -0.00003 0.00000 0.01894 0.01903 2.19033 A24 2.21072 -0.00012 0.00000 -0.01950 -0.01937 2.19135 A25 2.03424 -0.00001 0.00000 0.00426 0.00468 2.03893 A26 2.10644 0.00001 0.00000 -0.00491 -0.00514 2.10130 A27 2.14234 0.00000 0.00000 0.00078 0.00055 2.14289 A28 2.12930 -0.00007 0.00000 0.00239 0.00204 2.13133 A29 2.00274 0.00004 0.00000 -0.00140 -0.00123 2.00151 A30 2.15115 0.00003 0.00000 -0.00099 -0.00082 2.15033 A31 2.12948 -0.00008 0.00000 0.00227 0.00192 2.13140 A32 2.15107 0.00004 0.00000 -0.00094 -0.00077 2.15030 A33 2.00264 0.00004 0.00000 -0.00133 -0.00116 2.00148 A34 2.03466 -0.00001 0.00000 0.00425 0.00467 2.03934 A35 2.10711 0.00001 0.00000 -0.00460 -0.00483 2.10228 A36 2.14123 0.00000 0.00000 0.00048 0.00026 2.14149 A37 1.65172 0.00037 0.00000 0.02457 0.02466 1.67638 A38 1.78963 -0.00065 0.00000 0.00161 0.00149 1.79112 A39 1.54994 0.00022 0.00000 0.08009 0.08072 1.63066 A40 2.11680 0.00009 0.00000 -0.00492 -0.00555 2.11125 A41 2.00140 -0.00008 0.00000 -0.00548 -0.00888 1.99252 A42 2.11720 0.00002 0.00000 -0.02370 -0.02576 2.09144 A43 1.64801 0.00033 0.00000 0.02468 0.02479 1.67280 A44 1.78538 -0.00055 0.00000 0.00104 0.00092 1.78630 A45 1.54607 0.00018 0.00000 0.07885 0.07943 1.62549 A46 2.11887 0.00006 0.00000 -0.00463 -0.00524 2.11363 A47 2.00252 -0.00006 0.00000 -0.00449 -0.00782 1.99470 A48 2.11783 0.00002 0.00000 -0.02307 -0.02503 2.09280 D1 -0.80616 0.00003 0.00000 -0.03364 -0.03397 -0.84013 D2 2.62589 0.00010 0.00000 0.06485 0.06482 2.69072 D3 0.97100 -0.00008 0.00000 0.02801 0.02817 0.99917 D4 1.27353 -0.00003 0.00000 -0.02394 -0.02418 1.24934 D5 -1.57760 0.00003 0.00000 0.07455 0.07461 -1.50299 D6 3.05069 -0.00014 0.00000 0.03771 0.03795 3.08865 D7 -2.99908 -0.00017 0.00000 -0.01885 -0.01945 -3.01853 D8 0.43298 -0.00010 0.00000 0.07963 0.07934 0.51232 D9 -1.22191 -0.00027 0.00000 0.04279 0.04268 -1.17923 D10 0.79487 -0.00004 0.00000 0.03062 0.03095 0.82583 D11 -2.62480 -0.00014 0.00000 -0.06520 -0.06519 -2.68999 D12 -0.97875 0.00011 0.00000 -0.02707 -0.02722 -1.00598 D13 -1.28522 0.00004 0.00000 0.02102 0.02127 -1.26394 D14 1.57829 -0.00006 0.00000 -0.07480 -0.07487 1.50342 D15 -3.05884 0.00019 0.00000 -0.03667 -0.03690 -3.09575 D16 2.98771 0.00020 0.00000 0.01602 0.01663 3.00434 D17 -0.43197 0.00010 0.00000 -0.07980 -0.07951 -0.51148 D18 1.21408 0.00035 0.00000 -0.04166 -0.04154 1.17254 D19 2.94875 -0.00011 0.00000 -0.04930 -0.04888 2.89987 D20 -0.29049 0.00010 0.00000 -0.05372 -0.05348 -0.34397 D21 0.11566 -0.00004 0.00000 0.05039 0.04963 0.16528 D22 -3.12358 0.00018 0.00000 0.04597 0.04503 -3.07855 D23 -1.72460 0.00032 0.00000 -0.00703 -0.00699 -1.73158 D24 1.31935 0.00054 0.00000 -0.01145 -0.01158 1.30777 D25 -1.48606 -0.00019 0.00000 -0.00942 -0.00953 -1.49559 D26 0.66919 -0.00013 0.00000 -0.00634 -0.00687 0.66232 D27 2.79598 -0.00013 0.00000 -0.01065 -0.01121 2.78477 D28 0.66202 -0.00003 0.00000 0.00692 0.00712 0.66914 D29 2.81727 0.00003 0.00000 0.01000 0.00977 2.82704 D30 -1.33912 0.00003 0.00000 0.00569 0.00544 -1.33369 D31 2.91151 0.00004 0.00000 0.00313 0.00359 2.91511 D32 -1.21642 0.00009 0.00000 0.00621 0.00625 -1.21017 D33 0.91037 0.00010 0.00000 0.00190 0.00191 0.91228 D34 0.00211 -0.00001 0.00000 0.00002 0.00002 0.00213 D35 -3.04564 -0.00022 0.00000 0.00720 0.00752 -3.03811 D36 3.04875 0.00020 0.00000 -0.00691 -0.00724 3.04152 D37 0.00101 -0.00002 0.00000 0.00027 0.00027 0.00128 D38 0.28737 -0.00009 0.00000 0.05378 0.05355 0.34092 D39 -2.95075 0.00014 0.00000 0.04905 0.04866 -2.90209 D40 3.13345 -0.00020 0.00000 -0.04340 -0.04252 3.09093 D41 -0.10468 0.00003 0.00000 -0.04813 -0.04741 -0.15209 D42 -1.31227 -0.00064 0.00000 0.01030 0.01043 -1.30183 D43 1.73279 -0.00041 0.00000 0.00557 0.00554 1.73833 D44 1.48997 0.00018 0.00000 0.00800 0.00809 1.49806 D45 -0.66526 0.00015 0.00000 0.00490 0.00541 -0.65985 D46 -2.79128 0.00014 0.00000 0.00952 0.01007 -2.78122 D47 -0.65742 0.00002 0.00000 -0.00833 -0.00852 -0.66594 D48 -2.81265 -0.00002 0.00000 -0.01143 -0.01120 -2.82385 D49 1.34451 -0.00003 0.00000 -0.00681 -0.00654 1.33797 D50 -2.90719 -0.00005 0.00000 -0.00463 -0.00505 -2.91225 D51 1.22076 -0.00009 0.00000 -0.00773 -0.00774 1.21303 D52 -0.90526 -0.00010 0.00000 -0.00311 -0.00308 -0.90834 D53 0.05975 0.00012 0.00000 -0.03478 -0.03481 0.02494 D54 -3.08018 0.00004 0.00000 -0.03106 -0.03106 -3.11125 D55 -3.10130 0.00011 0.00000 -0.02803 -0.02808 -3.12938 D56 0.04195 0.00004 0.00000 -0.02431 -0.02434 0.01762 D57 -1.93420 0.00030 0.00000 0.01774 0.01790 -1.91630 D58 -0.06138 -0.00012 0.00000 0.03411 0.03401 -0.02737 D59 2.76985 -0.00004 0.00000 -0.08033 -0.08045 2.68940 D60 1.22728 0.00031 0.00000 0.01091 0.01107 1.23835 D61 3.10011 -0.00012 0.00000 0.02728 0.02717 3.12728 D62 -0.35185 -0.00004 0.00000 -0.08716 -0.08728 -0.43913 D63 -0.00059 0.00001 0.00000 0.00050 0.00050 -0.00009 D64 -3.14002 -0.00009 0.00000 0.00423 0.00426 -3.13576 D65 3.13920 0.00009 0.00000 -0.00354 -0.00357 3.13564 D66 -0.00023 0.00000 0.00000 0.00019 0.00019 -0.00004 D67 -0.05685 -0.00013 0.00000 0.03448 0.03452 -0.02233 D68 3.10441 -0.00013 0.00000 0.02758 0.02762 3.13204 D69 3.08276 -0.00005 0.00000 0.03105 0.03105 3.11381 D70 -0.03917 -0.00005 0.00000 0.02414 0.02416 -0.01501 D71 1.93422 -0.00037 0.00000 -0.01829 -0.01845 1.91577 D72 0.05439 0.00014 0.00000 -0.03516 -0.03504 0.01936 D73 -2.76394 0.00004 0.00000 0.08096 0.08105 -2.68289 D74 -1.22746 -0.00037 0.00000 -0.01129 -0.01145 -1.23891 D75 -3.10728 0.00014 0.00000 -0.02816 -0.02804 -3.13532 D76 0.35757 0.00004 0.00000 0.08795 0.08805 0.44562 D77 -0.00205 0.00000 0.00000 0.00072 0.00074 -0.00132 D78 -1.80035 -0.00006 0.00000 -0.02858 -0.02837 -1.82872 D79 1.67202 -0.00013 0.00000 0.08983 0.08910 1.76113 D80 1.80290 0.00005 0.00000 0.03015 0.02995 1.83285 D81 0.00461 -0.00001 0.00000 0.00085 0.00083 0.00544 D82 -2.80621 -0.00007 0.00000 0.11926 0.11831 -2.68790 D83 -1.68333 0.00014 0.00000 -0.08999 -0.08923 -1.77256 D84 2.80157 0.00008 0.00000 -0.11930 -0.11834 2.68323 D85 -0.00925 0.00001 0.00000 -0.00088 -0.00086 -0.01011 Item Value Threshold Converged? Maximum Force 0.016054 0.000450 NO RMS Force 0.001794 0.000300 NO Maximum Displacement 0.091014 0.001800 NO RMS Displacement 0.021309 0.001200 NO Predicted change in Energy= 3.462145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047631 0.004806 1.398559 2 1 0 -0.004353 -0.001341 1.742098 3 1 0 -1.665153 0.012705 2.323393 4 6 0 -1.444769 1.160873 0.493774 5 1 0 -1.209282 2.187624 0.725860 6 6 0 -2.526316 0.713612 -0.290912 7 1 0 -3.174731 1.340988 -0.878427 8 6 0 -1.460616 -1.151347 0.502361 9 1 0 -1.229125 -2.178885 0.733716 10 6 0 -2.534571 -0.696606 -0.286789 11 1 0 -3.189632 -1.319686 -0.871547 12 6 0 1.127517 -1.468698 -0.254723 13 6 0 2.229304 -0.675568 0.387396 14 6 0 2.235114 0.657247 0.388387 15 6 0 1.140693 1.460761 -0.252433 16 6 0 0.051688 0.699220 -0.921595 17 6 0 0.048470 -0.697042 -0.924679 18 1 0 3.018992 -1.277859 0.843516 19 1 0 3.030029 1.251928 0.845444 20 1 0 -0.448134 1.246197 -1.726054 21 1 0 -0.461376 -1.239206 -1.725479 22 8 0 1.171439 2.674443 -0.225073 23 8 0 1.147235 -2.682761 -0.226204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098401 0.000000 3 H 1.112076 1.759648 0.000000 4 C 1.520805 2.232455 2.171259 0.000000 5 H 2.289837 2.697437 2.736823 1.078673 0.000000 6 C 2.354407 3.317316 2.840328 1.409085 2.222863 7 H 3.390370 4.326696 3.780848 2.215433 2.674606 8 C 1.520006 2.231628 2.170947 2.312291 3.355868 9 H 2.289860 2.694178 2.742309 3.355303 4.366561 10 C 2.354435 3.316892 2.841137 2.290671 3.331761 11 H 3.390550 4.326104 3.782452 3.325932 4.332981 12 C 3.104162 2.724253 4.079245 3.753871 4.448692 13 C 3.496235 2.697966 4.403249 4.108850 4.487350 14 C 3.496075 2.698422 4.401337 3.715681 3.784152 15 C 3.103924 2.725257 4.074864 2.707650 2.647220 16 C 2.659667 2.754847 3.734808 2.110871 2.553332 17 C 2.662981 2.756536 3.740350 2.773738 3.553523 18 H 4.300084 3.402581 5.079056 5.098519 5.468247 19 H 4.299832 3.403255 5.075898 4.489519 4.342993 20 H 3.415210 3.712326 4.404618 2.434789 2.734504 21 H 3.413338 3.710157 4.405647 3.413580 4.279205 22 O 3.832416 3.523076 4.650352 3.106795 2.609425 23 O 3.831489 3.519997 4.655697 4.691523 5.493656 6 7 8 9 10 6 C 0.000000 7 H 1.076669 0.000000 8 C 2.289775 3.325132 0.000000 9 H 3.331532 4.332885 1.078400 0.000000 10 C 1.410248 2.216220 1.408164 2.223234 0.000000 11 H 2.216173 2.660725 2.214826 2.675570 1.076697 12 C 4.256087 5.176165 2.715202 2.652384 3.742731 13 C 5.000585 5.905286 3.722243 3.786903 4.811390 14 C 4.809973 5.598101 4.116118 4.490417 5.003865 15 C 3.742548 4.362235 3.762929 4.453712 4.261804 16 C 2.654068 3.289911 2.781962 3.558655 3.006666 17 C 3.003520 3.813756 2.126072 2.564836 2.660640 18 H 6.000277 6.941589 4.494361 4.344008 5.697149 19 H 5.696846 6.440396 5.104834 5.470224 6.003624 20 H 2.581108 2.856884 3.426248 4.288543 3.193617 21 H 3.183623 3.838905 2.443251 2.742276 2.581159 22 O 4.185999 4.592838 4.700377 5.498797 5.010218 23 O 5.003451 5.940989 3.110776 2.611978 4.183800 11 12 13 14 15 11 H 0.000000 12 C 4.363536 0.000000 13 C 5.600419 1.501768 0.000000 14 C 5.909616 2.481935 1.332828 0.000000 15 C 5.183233 2.929489 2.481604 1.501347 0.000000 16 C 3.818985 2.510377 2.888860 2.546598 1.487835 17 C 3.297850 1.486148 2.545199 2.887845 2.510175 18 H 6.441289 2.195502 1.092889 2.136877 3.497021 19 H 6.945894 3.497388 2.136869 1.092903 2.195116 20 H 3.850942 3.466719 3.915166 3.466632 2.177605 21 H 2.859905 2.177239 3.467231 3.916123 3.467897 22 O 5.948944 4.143480 3.566058 2.361528 1.214380 23 O 4.591607 1.214559 2.361398 3.566070 4.143610 16 17 18 19 20 16 C 0.000000 17 C 1.396269 0.000000 18 H 3.978612 3.505405 0.000000 19 H 3.506911 3.977627 2.529812 0.000000 20 H 1.093691 2.159860 4.999451 4.325534 0.000000 21 H 2.160314 1.093236 4.325990 5.000530 2.485438 22 O 2.374972 3.621798 4.491773 2.573696 2.629799 23 O 3.622373 2.374496 2.573233 4.491673 4.497940 21 22 23 21 H 0.000000 22 O 4.498216 0.000000 23 O 2.630458 5.357259 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.048442 -0.004004 1.400769 2 1 0 0.005014 0.001909 1.743856 3 1 0 1.665569 -0.011395 2.325870 4 6 0 1.446353 -1.160236 0.496533 5 1 0 1.211108 -2.186989 0.728855 6 6 0 2.528090 -0.712872 -0.287834 7 1 0 3.176965 -1.340226 -0.874864 8 6 0 1.461429 1.151992 0.504369 9 1 0 1.229497 2.179529 0.735288 10 6 0 2.535874 0.697349 -0.284169 11 1 0 3.190980 1.320456 -0.868850 12 6 0 -1.126483 1.468235 -0.253932 13 6 0 -2.228283 0.674950 0.387973 14 6 0 -2.233651 -0.657867 0.389398 15 6 0 -1.138687 -1.461227 -0.250688 16 6 0 -0.049648 -0.699544 -0.919630 17 6 0 -0.046893 0.696718 -0.923171 18 1 0 -3.018367 1.277127 0.843556 19 1 0 -3.028565 -1.252663 0.846309 20 1 0 0.450702 -1.246619 -1.723695 21 1 0 0.463118 1.238788 -1.723930 22 8 0 -1.169042 -2.674910 -0.222942 23 8 0 -1.146618 2.682301 -0.225820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1382804 0.9480304 0.6141454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.0189418730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000053 0.001165 -0.000154 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.484267348108E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0012 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 0.000079155 -0.000001169 0.001646198 2 1 -0.000034246 0.000001853 -0.000249380 3 1 0.000178832 -0.000004338 0.000194787 4 6 0.006242666 0.001190118 0.000273266 5 1 -0.000045981 0.000208671 0.000251312 6 6 -0.004129639 -0.003986136 -0.003548014 7 1 -0.000247164 -0.000071652 0.000145650 8 6 0.006299681 -0.001231633 0.000238526 9 1 -0.000085721 -0.000210479 0.000275840 10 6 -0.004089182 0.004007540 -0.003569093 11 1 -0.000248499 0.000074817 0.000145929 12 6 0.000853801 -0.000362736 -0.000196943 13 6 -0.000064694 -0.000342605 0.000131787 14 6 -0.000053534 0.000342354 0.000131653 15 6 0.000819023 0.000356005 -0.000203344 16 6 -0.002247959 0.006636530 0.002324414 17 6 -0.002410053 -0.006613892 0.002380459 18 1 0.000020142 -0.000008290 0.000000994 19 1 0.000022161 0.000007644 -0.000000837 20 1 -0.000304859 0.000176052 -0.000219930 21 1 -0.000266716 -0.000170132 -0.000249121 22 8 -0.000139646 -0.000063559 0.000049751 23 8 -0.000147569 0.000065037 0.000046098 ------------------------------------------------------------------- Cartesian Forces: Max 0.006636530 RMS 0.002043577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005856076 RMS 0.000905107 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05761 0.00192 0.00332 0.00504 0.00676 Eigenvalues --- 0.01041 0.01052 0.01450 0.01530 0.01556 Eigenvalues --- 0.02039 0.02164 0.02366 0.02695 0.02934 Eigenvalues --- 0.02999 0.03102 0.03206 0.03292 0.03307 Eigenvalues --- 0.03971 0.04034 0.04772 0.04835 0.04973 Eigenvalues --- 0.05597 0.06413 0.06836 0.07215 0.07437 Eigenvalues --- 0.09163 0.09439 0.10161 0.10293 0.11777 Eigenvalues --- 0.13007 0.13135 0.13656 0.14385 0.16684 Eigenvalues --- 0.22708 0.25118 0.25341 0.25407 0.25890 Eigenvalues --- 0.26296 0.26750 0.26967 0.27154 0.27712 Eigenvalues --- 0.29492 0.31178 0.31665 0.33287 0.34845 Eigenvalues --- 0.36162 0.38917 0.44884 0.50264 0.59798 Eigenvalues --- 0.71947 0.87710 0.87976 Eigenvectors required to have negative eigenvalues: R7 R12 D84 D82 R9 1 -0.58049 -0.57504 -0.13920 0.13849 -0.13498 R23 R6 R11 D17 D8 1 0.13076 0.12322 0.12165 -0.12006 0.11988 RFO step: Lambda0=6.327160096D-04 Lambda=-3.44719233D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00646551 RMS(Int)= 0.00006399 Iteration 2 RMS(Cart)= 0.00005882 RMS(Int)= 0.00003028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07568 -0.00011 0.00000 -0.00024 -0.00024 2.07544 R2 2.10152 0.00006 0.00000 0.00004 0.00004 2.10156 R3 2.87391 0.00097 0.00000 -0.00081 -0.00081 2.87309 R4 2.87239 0.00097 0.00000 -0.00036 -0.00037 2.87202 R5 2.03840 0.00024 0.00000 -0.00074 -0.00074 2.03765 R6 2.66278 0.00585 0.00000 -0.00027 -0.00026 2.66253 R7 3.98897 -0.00303 0.00000 0.05256 0.05256 4.04153 R8 2.03461 0.00003 0.00000 -0.00040 -0.00040 2.03421 R9 2.66498 -0.00215 0.00000 0.00284 0.00286 2.66784 R10 2.03788 0.00024 0.00000 -0.00061 -0.00061 2.03727 R11 2.66104 0.00586 0.00000 0.00021 0.00021 2.66126 R12 4.01769 -0.00305 0.00000 0.04498 0.04499 4.06268 R13 2.03466 0.00003 0.00000 -0.00041 -0.00041 2.03425 R14 2.83793 0.00030 0.00000 -0.00001 -0.00003 2.83790 R15 2.80841 0.00036 0.00000 0.00143 0.00144 2.80985 R16 2.29518 -0.00007 0.00000 -0.00057 -0.00057 2.29462 R17 2.51868 0.00087 0.00000 0.00073 0.00071 2.51939 R18 2.06526 0.00002 0.00000 0.00009 0.00009 2.06535 R19 2.83713 0.00031 0.00000 0.00022 0.00020 2.83734 R20 2.06529 0.00002 0.00000 0.00008 0.00008 2.06537 R21 2.81160 0.00035 0.00000 0.00051 0.00052 2.81212 R22 2.29484 -0.00007 0.00000 -0.00048 -0.00048 2.29436 R23 2.63857 0.00545 0.00000 -0.00124 -0.00122 2.63735 R24 2.06678 0.00039 0.00000 -0.00017 -0.00017 2.06660 R25 2.06592 0.00039 0.00000 0.00005 0.00005 2.06597 A1 1.84145 -0.00001 0.00000 -0.00016 -0.00017 1.84127 A2 2.02457 -0.00004 0.00000 -0.00212 -0.00210 2.02247 A3 2.02441 -0.00004 0.00000 -0.00205 -0.00202 2.02238 A4 1.92235 0.00001 0.00000 0.00035 0.00036 1.92271 A5 1.92289 0.00001 0.00000 0.00019 0.00019 1.92308 A6 1.72792 0.00006 0.00000 0.00402 0.00395 1.73187 A7 2.13953 -0.00014 0.00000 0.00020 0.00012 2.13965 A8 1.86550 -0.00002 0.00000 0.00466 0.00455 1.87005 A9 1.61835 0.00035 0.00000 -0.00769 -0.00768 1.61068 A10 2.20126 0.00011 0.00000 0.00384 0.00377 2.20502 A11 1.76978 -0.00014 0.00000 -0.00460 -0.00459 1.76519 A12 1.67230 -0.00004 0.00000 -0.00876 -0.00874 1.66356 A13 2.19096 0.00014 0.00000 0.00166 0.00166 2.19262 A14 1.89681 0.00000 0.00000 0.00070 0.00068 1.89749 A15 2.19046 -0.00011 0.00000 -0.00158 -0.00159 2.18887 A16 2.14116 -0.00013 0.00000 -0.00039 -0.00043 2.14073 A17 1.86712 -0.00002 0.00000 0.00415 0.00406 1.87118 A18 1.61117 0.00036 0.00000 -0.00594 -0.00593 1.60524 A19 2.20389 0.00010 0.00000 0.00288 0.00285 2.20674 A20 1.76729 -0.00014 0.00000 -0.00339 -0.00339 1.76390 A21 1.66713 -0.00004 0.00000 -0.00735 -0.00733 1.65979 A22 1.89663 -0.00001 0.00000 0.00080 0.00076 1.89739 A23 2.19033 -0.00011 0.00000 -0.00159 -0.00158 2.18875 A24 2.19135 0.00014 0.00000 0.00154 0.00154 2.19289 A25 2.03893 -0.00016 0.00000 -0.00066 -0.00064 2.03829 A26 2.10130 0.00020 0.00000 0.00175 0.00173 2.10303 A27 2.14289 -0.00004 0.00000 -0.00106 -0.00108 2.14181 A28 2.13133 0.00056 0.00000 0.00029 0.00028 2.13161 A29 2.00151 -0.00028 0.00000 0.00008 0.00008 2.00159 A30 2.15033 -0.00028 0.00000 -0.00036 -0.00035 2.14998 A31 2.13140 0.00056 0.00000 0.00024 0.00024 2.13163 A32 2.15030 -0.00028 0.00000 -0.00034 -0.00034 2.14996 A33 2.00148 -0.00028 0.00000 0.00010 0.00010 2.00158 A34 2.03934 -0.00016 0.00000 -0.00083 -0.00079 2.03855 A35 2.10228 0.00019 0.00000 0.00146 0.00145 2.10373 A36 2.14149 -0.00003 0.00000 -0.00062 -0.00063 2.14086 A37 1.67638 0.00057 0.00000 -0.00257 -0.00256 1.67381 A38 1.79112 -0.00034 0.00000 -0.00246 -0.00246 1.78867 A39 1.63066 -0.00009 0.00000 -0.02065 -0.02061 1.61005 A40 2.11125 -0.00040 0.00000 0.00089 0.00086 2.11210 A41 1.99252 0.00018 0.00000 0.00522 0.00506 1.99758 A42 2.09144 0.00017 0.00000 0.00508 0.00491 2.09635 A43 1.67280 0.00057 0.00000 -0.00154 -0.00154 1.67127 A44 1.78630 -0.00032 0.00000 -0.00093 -0.00093 1.78537 A45 1.62549 -0.00008 0.00000 -0.01890 -0.01887 1.60662 A46 2.11363 -0.00040 0.00000 0.00009 0.00008 2.11370 A47 1.99470 0.00019 0.00000 0.00438 0.00426 1.99897 A48 2.09280 0.00017 0.00000 0.00450 0.00438 2.09718 D1 -0.84013 -0.00012 0.00000 0.00027 0.00025 -0.83988 D2 2.69072 -0.00002 0.00000 -0.02163 -0.02165 2.66907 D3 0.99917 -0.00009 0.00000 -0.01044 -0.01044 0.98873 D4 1.24934 -0.00014 0.00000 -0.00116 -0.00117 1.24817 D5 -1.50299 -0.00004 0.00000 -0.02306 -0.02307 -1.52606 D6 3.08865 -0.00011 0.00000 -0.01187 -0.01186 3.07679 D7 -3.01853 -0.00009 0.00000 0.00110 0.00108 -3.01745 D8 0.51232 0.00000 0.00000 -0.02080 -0.02082 0.49150 D9 -1.17923 -0.00006 0.00000 -0.00961 -0.00961 -1.18884 D10 0.82583 0.00013 0.00000 0.00401 0.00402 0.82985 D11 -2.68999 0.00002 0.00000 0.02144 0.02145 -2.66854 D12 -1.00598 0.00009 0.00000 0.01219 0.01219 -0.99378 D13 -1.26394 0.00016 0.00000 0.00552 0.00552 -1.25842 D14 1.50342 0.00004 0.00000 0.02295 0.02295 1.52637 D15 -3.09575 0.00011 0.00000 0.01370 0.01369 -3.08206 D16 3.00434 0.00011 0.00000 0.00312 0.00314 3.00748 D17 -0.51148 -0.00001 0.00000 0.02056 0.02057 -0.49091 D18 1.17254 0.00006 0.00000 0.01131 0.01131 1.18385 D19 2.89987 -0.00024 0.00000 0.00645 0.00647 2.90634 D20 -0.34397 0.00001 0.00000 0.01433 0.01435 -0.32962 D21 0.16528 -0.00006 0.00000 -0.01541 -0.01545 0.14984 D22 -3.07855 0.00019 0.00000 -0.00753 -0.00757 -3.08612 D23 -1.73158 0.00012 0.00000 -0.00380 -0.00381 -1.73539 D24 1.30777 0.00037 0.00000 0.00408 0.00407 1.31184 D25 -1.49559 0.00026 0.00000 0.00147 0.00147 -1.49412 D26 0.66232 -0.00006 0.00000 0.00086 0.00084 0.66316 D27 2.78477 0.00002 0.00000 -0.00054 -0.00053 2.78424 D28 0.66914 0.00019 0.00000 -0.00133 -0.00133 0.66781 D29 2.82704 -0.00013 0.00000 -0.00194 -0.00196 2.82508 D30 -1.33369 -0.00005 0.00000 -0.00333 -0.00333 -1.33702 D31 2.91511 0.00025 0.00000 -0.00158 -0.00156 2.91355 D32 -1.21017 -0.00008 0.00000 -0.00218 -0.00219 -1.21236 D33 0.91228 0.00001 0.00000 -0.00358 -0.00356 0.90872 D34 0.00213 -0.00001 0.00000 -0.00066 -0.00066 0.00147 D35 -3.03811 -0.00027 0.00000 -0.00850 -0.00848 -3.04660 D36 3.04152 0.00026 0.00000 0.00746 0.00744 3.04895 D37 0.00128 0.00000 0.00000 -0.00039 -0.00039 0.00088 D38 0.34092 0.00000 0.00000 -0.01340 -0.01342 0.32751 D39 -2.90209 0.00024 0.00000 -0.00578 -0.00579 -2.90789 D40 3.09093 -0.00020 0.00000 0.00395 0.00397 3.09491 D41 -0.15209 0.00005 0.00000 0.01158 0.01160 -0.14049 D42 -1.30183 -0.00037 0.00000 -0.00534 -0.00533 -1.30717 D43 1.73833 -0.00012 0.00000 0.00229 0.00229 1.74063 D44 1.49806 -0.00026 0.00000 -0.00233 -0.00232 1.49574 D45 -0.65985 0.00006 0.00000 -0.00167 -0.00165 -0.66150 D46 -2.78122 -0.00002 0.00000 -0.00068 -0.00067 -2.78189 D47 -0.66594 -0.00019 0.00000 0.00029 0.00029 -0.66565 D48 -2.82385 0.00013 0.00000 0.00095 0.00096 -2.82289 D49 1.33797 0.00005 0.00000 0.00193 0.00193 1.33990 D50 -2.91225 -0.00025 0.00000 0.00064 0.00062 -2.91162 D51 1.21303 0.00008 0.00000 0.00130 0.00129 1.21432 D52 -0.90834 -0.00001 0.00000 0.00229 0.00227 -0.90607 D53 0.02494 -0.00004 0.00000 -0.00080 -0.00080 0.02414 D54 -3.11125 -0.00004 0.00000 -0.00144 -0.00144 -3.11269 D55 -3.12938 0.00006 0.00000 0.00115 0.00115 -3.12823 D56 0.01762 0.00006 0.00000 0.00051 0.00051 0.01813 D57 -1.91630 0.00019 0.00000 0.00365 0.00365 -1.91265 D58 -0.02737 0.00006 0.00000 0.00153 0.00153 -0.02585 D59 2.68940 -0.00001 0.00000 0.02464 0.02465 2.71405 D60 1.23835 0.00008 0.00000 0.00163 0.00163 1.23998 D61 3.12728 -0.00005 0.00000 -0.00049 -0.00049 3.12678 D62 -0.43913 -0.00013 0.00000 0.02262 0.02263 -0.41650 D63 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00004 D64 -3.13576 0.00000 0.00000 -0.00064 -0.00064 -3.13640 D65 3.13564 0.00000 0.00000 0.00081 0.00082 3.13645 D66 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D67 -0.02233 0.00004 0.00000 -0.00009 -0.00010 -0.02243 D68 3.13204 -0.00007 0.00000 -0.00206 -0.00206 3.12997 D69 3.11381 0.00004 0.00000 0.00060 0.00060 3.11441 D70 -0.01501 -0.00007 0.00000 -0.00136 -0.00136 -0.01637 D71 1.91577 -0.00020 0.00000 -0.00358 -0.00357 1.91219 D72 0.01936 -0.00005 0.00000 0.00083 0.00084 0.02019 D73 -2.68289 0.00000 0.00000 -0.02682 -0.02683 -2.70972 D74 -1.23891 -0.00008 0.00000 -0.00155 -0.00155 -1.24046 D75 -3.13532 0.00006 0.00000 0.00286 0.00286 -3.13246 D76 0.44562 0.00011 0.00000 -0.02479 -0.02480 0.42081 D77 -0.00132 0.00000 0.00000 0.00043 0.00042 -0.00089 D78 -1.82872 -0.00033 0.00000 0.00292 0.00292 -1.82580 D79 1.76113 -0.00024 0.00000 -0.02136 -0.02138 1.73974 D80 1.83285 0.00032 0.00000 -0.00406 -0.00407 1.82878 D81 0.00544 -0.00001 0.00000 -0.00157 -0.00157 0.00387 D82 -2.68790 0.00008 0.00000 -0.02585 -0.02587 -2.71377 D83 -1.77256 0.00026 0.00000 0.02508 0.02510 -1.74745 D84 2.68323 -0.00007 0.00000 0.02757 0.02760 2.71082 D85 -0.01011 0.00002 0.00000 0.00329 0.00330 -0.00682 Item Value Threshold Converged? Maximum Force 0.005856 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.024778 0.001800 NO RMS Displacement 0.006461 0.001200 NO Predicted change in Energy= 1.465460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.049327 0.004756 1.399166 2 1 0 -0.001762 -0.001005 1.728986 3 1 0 -1.654555 0.011346 2.332127 4 6 0 -1.456304 1.162988 0.502276 5 1 0 -1.217281 2.188650 0.733734 6 6 0 -2.529014 0.714901 -0.293742 7 1 0 -3.176819 1.340888 -0.883020 8 6 0 -1.470732 -1.152670 0.508886 9 1 0 -1.237444 -2.179446 0.740313 10 6 0 -2.536804 -0.696835 -0.290456 11 1 0 -3.191045 -1.318279 -0.877471 12 6 0 1.134156 -1.469474 -0.258137 13 6 0 2.232593 -0.675718 0.388894 14 6 0 2.238387 0.657475 0.389352 15 6 0 1.147103 1.461065 -0.256952 16 6 0 0.061538 0.698382 -0.930994 17 6 0 0.057526 -0.697237 -0.932980 18 1 0 3.019950 -1.277508 0.849790 19 1 0 3.030966 1.252072 0.850654 20 1 0 -0.455572 1.249646 -1.721352 21 1 0 -0.467706 -1.243875 -1.720726 22 8 0 1.175333 2.674537 -0.228864 23 8 0 1.151605 -2.683255 -0.228894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098274 0.000000 3 H 1.112098 1.759448 0.000000 4 C 1.520376 2.230558 2.171161 0.000000 5 H 2.289192 2.694921 2.736188 1.078279 0.000000 6 C 2.357905 3.315260 2.855670 1.408948 2.224474 7 H 3.394089 4.324840 3.797649 2.216047 2.678130 8 C 1.519807 2.229989 2.170928 2.315712 3.358454 9 H 2.289152 2.692581 2.739968 3.358040 4.368148 10 C 2.357889 3.314931 2.856190 2.292346 3.334086 11 H 3.394180 4.324391 3.798713 3.327118 4.334775 12 C 3.112491 2.719442 4.084018 3.770752 4.460374 13 C 3.500670 2.691361 4.399787 4.123307 4.497237 14 C 3.500689 2.691928 4.398506 3.730822 3.795357 15 C 3.112534 2.720568 4.080969 2.728187 2.664798 16 C 2.672972 2.751116 3.750327 2.138683 2.574412 17 C 2.675224 2.752148 3.754229 2.795010 3.568110 18 H 4.301747 3.396055 5.070450 5.110151 5.475568 19 H 4.301796 3.396926 5.068360 4.501655 4.351833 20 H 3.411733 3.697959 4.404729 2.439978 2.736672 21 H 3.410437 3.696260 4.405656 3.422288 4.285844 22 O 3.837619 3.518132 4.653979 3.121675 2.624363 23 O 3.836676 3.515397 4.657707 4.704189 5.502157 6 7 8 9 10 6 C 0.000000 7 H 1.076457 0.000000 8 C 2.291722 3.326554 0.000000 9 H 3.333867 4.334644 1.078078 0.000000 10 C 1.411762 2.216544 1.408276 2.224625 0.000000 11 H 2.216494 2.659210 2.215601 2.678692 1.076480 12 C 4.265158 5.183929 2.733885 2.669353 3.751528 13 C 5.007266 5.911531 3.735840 3.798138 4.817584 14 C 4.816433 5.604502 4.128980 4.500299 5.009865 15 C 3.751260 4.370664 3.777721 4.464742 4.269523 16 C 2.667831 3.301828 2.801338 3.572466 3.017996 17 C 3.015452 3.823276 2.149877 2.583370 2.672712 18 H 6.005694 6.946839 4.505333 4.353261 5.702180 19 H 5.701892 6.445937 5.115161 5.477848 6.008364 20 H 2.573555 2.848914 3.431564 4.292993 3.188696 21 H 3.181521 3.836932 2.446538 2.743082 2.574120 22 O 4.191249 4.598670 4.710992 5.506537 5.014968 23 O 5.009853 5.946164 3.124686 2.626926 4.189752 11 12 13 14 15 11 H 0.000000 12 C 4.371933 0.000000 13 C 5.606462 1.501753 0.000000 14 C 5.914996 2.482434 1.333205 0.000000 15 C 5.189347 2.930568 2.482186 1.501455 0.000000 16 C 3.827411 2.510547 2.888553 2.546303 1.488110 17 C 3.307868 1.486908 2.545335 2.887898 2.510470 18 H 6.446825 2.195580 1.092936 2.137055 3.497459 19 H 6.950291 3.497731 2.137053 1.092944 2.195315 20 H 3.845671 3.473017 3.922549 3.473204 2.181222 21 H 2.851875 2.180831 3.473458 3.923072 3.473750 22 O 5.952187 4.144320 3.567020 2.362375 1.214126 23 O 4.598089 1.214259 2.362288 3.567044 4.144418 16 17 18 19 20 16 C 0.000000 17 C 1.395625 0.000000 18 H 3.978384 3.505844 0.000000 19 H 3.506900 3.977750 2.529605 0.000000 20 H 1.093599 2.162210 5.007647 4.332570 0.000000 21 H 2.162437 1.093263 4.332716 5.008238 2.493551 22 O 2.374598 3.621344 4.492747 2.575294 2.630149 23 O 3.621693 2.374240 2.574956 4.492686 4.503128 21 22 23 21 H 0.000000 22 O 4.503241 0.000000 23 O 2.630503 5.357845 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.052995 -0.002880 1.401379 2 1 0 0.005675 0.001719 1.731994 3 1 0 1.658941 -0.008328 2.333882 4 6 0 1.460728 -1.160981 0.504663 5 1 0 1.223155 -2.186842 0.736731 6 6 0 2.532275 -0.711895 -0.292357 7 1 0 3.180409 -1.337324 -0.881867 8 6 0 1.472286 1.154696 0.510296 9 1 0 1.237899 2.181279 0.741471 10 6 0 2.538315 0.699851 -0.289666 11 1 0 3.191337 1.321860 -0.877439 12 6 0 -1.133576 1.467946 -0.254876 13 6 0 -2.230534 0.673097 0.393322 14 6 0 -2.234672 -0.660101 0.394340 15 6 0 -1.142884 -1.462606 -0.252459 16 6 0 -0.058779 -0.698858 -0.927645 17 6 0 -0.056502 0.696763 -0.930217 18 1 0 -3.018287 1.274103 0.854565 19 1 0 -3.026161 -1.255489 0.856493 20 1 0 0.458413 -1.249811 -1.718166 21 1 0 0.467452 1.243723 -1.718590 22 8 0 -1.169585 -2.676101 -0.223842 23 8 0 -1.152509 2.681717 -0.226127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1357651 0.9428141 0.6123431 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.5521453424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000693 -0.000449 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485190940047E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0012 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 0.000106437 0.000007102 -0.000395853 2 1 0.000022106 -0.000000580 0.000005902 3 1 0.000005967 -0.000001010 0.000003070 4 6 -0.001017723 0.000007341 0.000679059 5 1 0.000104162 -0.000044038 -0.000111312 6 6 0.000335216 0.000657066 0.000195913 7 1 0.000020903 0.000003496 -0.000045357 8 6 -0.000905127 0.000014995 0.000604476 9 1 0.000085151 0.000032576 -0.000091607 10 6 0.000304432 -0.000651446 0.000168975 11 1 0.000021003 -0.000005047 -0.000045036 12 6 -0.000246418 0.000067348 0.000120518 13 6 0.000001424 0.000058145 0.000000221 14 6 0.000001083 -0.000061556 0.000001669 15 6 -0.000284665 -0.000091856 0.000104172 16 6 0.000824192 -0.000610805 -0.000756126 17 6 0.000729325 0.000612194 -0.000685687 18 1 -0.000003439 0.000004968 -0.000008993 19 1 -0.000003352 -0.000004931 -0.000008919 20 1 -0.000081970 -0.000014013 0.000155505 21 1 -0.000082715 0.000007611 0.000137110 22 8 0.000033046 0.000040777 -0.000013944 23 8 0.000030963 -0.000028335 -0.000013758 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017723 RMS 0.000324721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714455 RMS 0.000113075 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07067 0.00204 0.00332 0.00504 0.00676 Eigenvalues --- 0.01050 0.01070 0.01450 0.01556 0.01571 Eigenvalues --- 0.02045 0.02164 0.02381 0.02738 0.02934 Eigenvalues --- 0.03000 0.03126 0.03206 0.03290 0.03308 Eigenvalues --- 0.03977 0.04034 0.04778 0.04837 0.04978 Eigenvalues --- 0.05598 0.06417 0.06907 0.07217 0.07472 Eigenvalues --- 0.09160 0.09440 0.10162 0.10294 0.11785 Eigenvalues --- 0.13011 0.13141 0.13656 0.14385 0.16684 Eigenvalues --- 0.22707 0.25120 0.25342 0.25407 0.25890 Eigenvalues --- 0.26296 0.26751 0.26967 0.27157 0.27713 Eigenvalues --- 0.29499 0.31178 0.31665 0.33329 0.34847 Eigenvalues --- 0.36162 0.38912 0.44890 0.50270 0.59821 Eigenvalues --- 0.71943 0.87710 0.87976 Eigenvectors required to have negative eigenvalues: R7 R12 R9 D84 D82 1 -0.58496 -0.57192 -0.14116 -0.13945 0.13788 R23 R6 R11 D8 D17 1 0.13390 0.12642 0.12424 0.11786 -0.11779 RFO step: Lambda0=2.110847826D-05 Lambda=-3.29424248D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132528 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07544 0.00002 0.00000 0.00014 0.00014 2.07557 R2 2.10156 0.00000 0.00000 0.00006 0.00006 2.10162 R3 2.87309 -0.00011 0.00000 -0.00033 -0.00033 2.87276 R4 2.87202 -0.00010 0.00000 -0.00014 -0.00014 2.87188 R5 2.03765 -0.00004 0.00000 0.00004 0.00004 2.03770 R6 2.66253 -0.00041 0.00000 0.00146 0.00146 2.66399 R7 4.04153 0.00071 0.00000 -0.00706 -0.00706 4.03447 R8 2.03421 0.00001 0.00000 0.00004 0.00004 2.03425 R9 2.66784 0.00047 0.00000 -0.00113 -0.00113 2.66671 R10 2.03727 -0.00003 0.00000 0.00012 0.00012 2.03739 R11 2.66126 -0.00039 0.00000 0.00167 0.00167 2.66293 R12 4.06268 0.00066 0.00000 -0.01099 -0.01099 4.05169 R13 2.03425 0.00001 0.00000 0.00003 0.00003 2.03428 R14 2.83790 -0.00003 0.00000 -0.00001 -0.00001 2.83790 R15 2.80985 -0.00011 0.00000 -0.00031 -0.00031 2.80953 R16 2.29462 0.00003 0.00000 0.00015 0.00015 2.29476 R17 2.51939 -0.00011 0.00000 -0.00008 -0.00008 2.51931 R18 2.06535 -0.00001 0.00000 -0.00003 -0.00003 2.06532 R19 2.83734 -0.00003 0.00000 0.00009 0.00009 2.83743 R20 2.06537 -0.00001 0.00000 -0.00003 -0.00003 2.06534 R21 2.81212 -0.00015 0.00000 -0.00071 -0.00071 2.81141 R22 2.29436 0.00004 0.00000 0.00019 0.00019 2.29455 R23 2.63735 -0.00046 0.00000 0.00159 0.00159 2.63894 R24 2.06660 -0.00008 0.00000 -0.00018 -0.00018 2.06642 R25 2.06597 -0.00006 0.00000 -0.00006 -0.00006 2.06590 A1 1.84127 0.00001 0.00000 -0.00032 -0.00032 1.84096 A2 2.02247 -0.00001 0.00000 0.00017 0.00017 2.02264 A3 2.02238 -0.00002 0.00000 0.00019 0.00019 2.02257 A4 1.92271 -0.00004 0.00000 0.00030 0.00030 1.92301 A5 1.92308 -0.00003 0.00000 0.00023 0.00023 1.92330 A6 1.73187 0.00008 0.00000 -0.00052 -0.00052 1.73135 A7 2.13965 0.00003 0.00000 0.00047 0.00047 2.14012 A8 1.87005 0.00004 0.00000 -0.00042 -0.00042 1.86963 A9 1.61068 -0.00007 0.00000 0.00088 0.00088 1.61155 A10 2.20502 -0.00002 0.00000 -0.00061 -0.00061 2.20441 A11 1.76519 -0.00002 0.00000 0.00016 0.00016 1.76535 A12 1.66356 -0.00001 0.00000 0.00045 0.00045 1.66400 A13 2.19262 0.00002 0.00000 -0.00044 -0.00044 2.19218 A14 1.89749 -0.00004 0.00000 -0.00024 -0.00024 1.89724 A15 2.18887 0.00002 0.00000 0.00059 0.00059 2.18946 A16 2.14073 0.00003 0.00000 0.00029 0.00028 2.14101 A17 1.87118 0.00003 0.00000 -0.00061 -0.00062 1.87057 A18 1.60524 -0.00006 0.00000 0.00191 0.00191 1.60715 A19 2.20674 -0.00002 0.00000 -0.00089 -0.00089 2.20585 A20 1.76390 -0.00003 0.00000 0.00028 0.00028 1.76418 A21 1.65979 -0.00001 0.00000 0.00115 0.00115 1.66094 A22 1.89739 -0.00005 0.00000 -0.00023 -0.00023 1.89716 A23 2.18875 0.00002 0.00000 0.00062 0.00062 2.18936 A24 2.19289 0.00002 0.00000 -0.00049 -0.00049 2.19240 A25 2.03829 0.00001 0.00000 0.00015 0.00015 2.03844 A26 2.10303 -0.00002 0.00000 -0.00029 -0.00029 2.10274 A27 2.14181 0.00002 0.00000 0.00014 0.00014 2.14195 A28 2.13161 -0.00005 0.00000 0.00006 0.00006 2.13167 A29 2.00159 0.00003 0.00000 -0.00006 -0.00006 2.00153 A30 2.14998 0.00003 0.00000 0.00000 0.00000 2.14998 A31 2.13163 -0.00005 0.00000 0.00005 0.00005 2.13169 A32 2.14996 0.00002 0.00000 0.00001 0.00001 2.14997 A33 2.00158 0.00002 0.00000 -0.00006 -0.00006 2.00152 A34 2.03855 0.00001 0.00000 0.00011 0.00011 2.03866 A35 2.10373 -0.00003 0.00000 -0.00041 -0.00041 2.10332 A36 2.14086 0.00002 0.00000 0.00030 0.00030 2.14116 A37 1.67381 -0.00012 0.00000 -0.00046 -0.00046 1.67335 A38 1.78867 0.00001 0.00000 -0.00016 -0.00016 1.78851 A39 1.61005 -0.00001 0.00000 0.00270 0.00270 1.61275 A40 2.11210 0.00005 0.00000 -0.00004 -0.00004 2.11207 A41 1.99758 -0.00001 0.00000 0.00007 0.00007 1.99765 A42 2.09635 0.00001 0.00000 -0.00085 -0.00085 2.09550 A43 1.67127 -0.00012 0.00000 -0.00004 -0.00004 1.67123 A44 1.78537 0.00003 0.00000 0.00040 0.00040 1.78577 A45 1.60662 -0.00001 0.00000 0.00331 0.00331 1.60992 A46 2.11370 0.00004 0.00000 -0.00031 -0.00031 2.11340 A47 1.99897 -0.00001 0.00000 -0.00016 -0.00016 1.99880 A48 2.09718 0.00001 0.00000 -0.00098 -0.00098 2.09620 D1 -0.83988 0.00006 0.00000 0.00141 0.00141 -0.83847 D2 2.66907 -0.00004 0.00000 0.00300 0.00300 2.67207 D3 0.98873 -0.00001 0.00000 0.00229 0.00229 0.99102 D4 1.24817 0.00005 0.00000 0.00134 0.00134 1.24951 D5 -1.52606 -0.00006 0.00000 0.00294 0.00294 -1.52312 D6 3.07679 -0.00002 0.00000 0.00222 0.00222 3.07901 D7 -3.01745 0.00004 0.00000 0.00145 0.00145 -3.01600 D8 0.49150 -0.00006 0.00000 0.00304 0.00304 0.49454 D9 -1.18884 -0.00003 0.00000 0.00233 0.00233 -1.18651 D10 0.82985 -0.00006 0.00000 0.00034 0.00034 0.83019 D11 -2.66854 0.00003 0.00000 -0.00310 -0.00310 -2.67164 D12 -0.99378 0.00001 0.00000 -0.00133 -0.00133 -0.99511 D13 -1.25842 -0.00004 0.00000 0.00045 0.00045 -1.25797 D14 1.52637 0.00005 0.00000 -0.00299 -0.00299 1.52338 D15 -3.08206 0.00003 0.00000 -0.00122 -0.00122 -3.08328 D16 3.00748 -0.00003 0.00000 0.00029 0.00029 3.00777 D17 -0.49091 0.00007 0.00000 -0.00315 -0.00315 -0.49406 D18 1.18385 0.00004 0.00000 -0.00138 -0.00138 1.18247 D19 2.90634 0.00008 0.00000 -0.00089 -0.00089 2.90545 D20 -0.32962 0.00006 0.00000 -0.00187 -0.00187 -0.33148 D21 0.14984 -0.00004 0.00000 0.00049 0.00049 0.15032 D22 -3.08612 -0.00006 0.00000 -0.00049 -0.00049 -3.08661 D23 -1.73539 0.00001 0.00000 0.00013 0.00013 -1.73526 D24 1.31184 -0.00002 0.00000 -0.00085 -0.00085 1.31099 D25 -1.49412 -0.00003 0.00000 -0.00025 -0.00025 -1.49437 D26 0.66316 -0.00002 0.00000 -0.00049 -0.00049 0.66267 D27 2.78424 -0.00001 0.00000 -0.00064 -0.00064 2.78360 D28 0.66781 -0.00002 0.00000 0.00050 0.00050 0.66831 D29 2.82508 -0.00001 0.00000 0.00026 0.00026 2.82535 D30 -1.33702 0.00000 0.00000 0.00012 0.00012 -1.33690 D31 2.91355 -0.00006 0.00000 0.00005 0.00005 2.91359 D32 -1.21236 -0.00005 0.00000 -0.00019 -0.00019 -1.21255 D33 0.90872 -0.00003 0.00000 -0.00034 -0.00034 0.90838 D34 0.00147 0.00000 0.00000 -0.00025 -0.00025 0.00122 D35 -3.04660 0.00002 0.00000 0.00089 0.00089 -3.04571 D36 3.04895 -0.00002 0.00000 -0.00130 -0.00130 3.04765 D37 0.00088 0.00000 0.00000 -0.00016 -0.00016 0.00073 D38 0.32751 -0.00006 0.00000 0.00223 0.00223 0.32974 D39 -2.90789 -0.00008 0.00000 0.00116 0.00116 -2.90673 D40 3.09491 0.00005 0.00000 -0.00106 -0.00106 3.09384 D41 -0.14049 0.00003 0.00000 -0.00214 -0.00214 -0.14262 D42 -1.30717 0.00000 0.00000 -0.00008 -0.00008 -1.30724 D43 1.74063 -0.00002 0.00000 -0.00115 -0.00115 1.73948 D44 1.49574 0.00003 0.00000 -0.00006 -0.00006 1.49568 D45 -0.66150 0.00002 0.00000 0.00017 0.00017 -0.66133 D46 -2.78189 0.00001 0.00000 0.00020 0.00020 -2.78169 D47 -0.66565 0.00002 0.00000 -0.00090 -0.00090 -0.66655 D48 -2.82289 0.00001 0.00000 -0.00067 -0.00066 -2.82356 D49 1.33990 0.00000 0.00000 -0.00064 -0.00064 1.33926 D50 -2.91162 0.00005 0.00000 -0.00040 -0.00040 -2.91203 D51 1.21432 0.00004 0.00000 -0.00017 -0.00017 1.21415 D52 -0.90607 0.00003 0.00000 -0.00015 -0.00015 -0.90622 D53 0.02414 0.00004 0.00000 -0.00074 -0.00074 0.02340 D54 -3.11269 0.00002 0.00000 -0.00042 -0.00042 -3.11310 D55 -3.12823 0.00002 0.00000 -0.00089 -0.00089 -3.12912 D56 0.01813 0.00001 0.00000 -0.00057 -0.00057 0.01756 D57 -1.91265 0.00000 0.00000 0.00069 0.00069 -1.91196 D58 -0.02585 -0.00004 0.00000 0.00106 0.00106 -0.02478 D59 2.71405 0.00007 0.00000 -0.00293 -0.00293 2.71112 D60 1.23998 0.00002 0.00000 0.00085 0.00085 1.24083 D61 3.12678 -0.00002 0.00000 0.00122 0.00122 3.12800 D62 -0.41650 0.00009 0.00000 -0.00277 -0.00277 -0.41927 D63 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D64 -3.13640 -0.00002 0.00000 0.00034 0.00034 -3.13606 D65 3.13645 0.00002 0.00000 -0.00036 -0.00036 3.13609 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 -0.02243 -0.00004 0.00000 0.00048 0.00048 -0.02195 D68 3.12997 -0.00002 0.00000 0.00063 0.00063 3.13060 D69 3.11441 -0.00002 0.00000 0.00015 0.00015 3.11456 D70 -0.01637 -0.00001 0.00000 0.00030 0.00030 -0.01607 D71 1.91219 -0.00001 0.00000 -0.00065 -0.00065 1.91154 D72 0.02019 0.00004 0.00000 -0.00015 -0.00015 0.02005 D73 -2.70972 -0.00008 0.00000 0.00213 0.00213 -2.70759 D74 -1.24046 -0.00002 0.00000 -0.00081 -0.00081 -1.24127 D75 -3.13246 0.00003 0.00000 -0.00030 -0.00030 -3.13276 D76 0.42081 -0.00009 0.00000 0.00198 0.00198 0.42279 D77 -0.00089 0.00000 0.00000 0.00017 0.00017 -0.00072 D78 -1.82580 0.00012 0.00000 0.00006 0.00006 -1.82575 D79 1.73974 0.00001 0.00000 0.00408 0.00407 1.74382 D80 1.82878 -0.00012 0.00000 -0.00052 -0.00052 1.82826 D81 0.00387 0.00000 0.00000 -0.00063 -0.00063 0.00324 D82 -2.71377 -0.00012 0.00000 0.00339 0.00339 -2.71038 D83 -1.74745 0.00000 0.00000 -0.00270 -0.00270 -1.75015 D84 2.71082 0.00012 0.00000 -0.00281 -0.00281 2.70801 D85 -0.00682 0.00000 0.00000 0.00121 0.00121 -0.00561 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.005915 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy= 8.910314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047925 0.004816 1.398938 2 1 0 -0.000819 -0.000654 1.730456 3 1 0 -1.654371 0.010735 2.331147 4 6 0 -1.454061 1.162865 0.501727 5 1 0 -1.215012 2.188667 0.732647 6 6 0 -2.528531 0.714872 -0.293338 7 1 0 -3.176505 1.341432 -0.881860 8 6 0 -1.467602 -1.152101 0.507307 9 1 0 -1.234732 -2.179130 0.738326 10 6 0 -2.535953 -0.696268 -0.290552 11 1 0 -3.190123 -1.318222 -0.877137 12 6 0 1.132572 -1.469682 -0.257465 13 6 0 2.230869 -0.675729 0.389557 14 6 0 2.236642 0.657420 0.389791 15 6 0 1.145445 1.460979 -0.256813 16 6 0 0.059833 0.698558 -0.930244 17 6 0 0.055494 -0.697902 -0.931751 18 1 0 3.018321 -1.277427 0.850379 19 1 0 3.029292 1.252105 0.850823 20 1 0 -0.455779 1.248813 -1.722151 21 1 0 -0.467617 -1.243749 -1.721407 22 8 0 1.174476 2.674543 -0.229195 23 8 0 1.150877 -2.683536 -0.228596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098346 0.000000 3 H 1.112127 1.759317 0.000000 4 C 1.520202 2.230575 2.171245 0.000000 5 H 2.289337 2.694997 2.737083 1.078303 0.000000 6 C 2.358002 3.316180 2.854450 1.409720 2.224871 7 H 3.394029 4.325548 3.796190 2.216531 2.678040 8 C 1.519734 2.230106 2.171051 2.315012 3.357872 9 H 2.289306 2.693069 2.740198 3.357531 4.367845 10 C 2.357992 3.315910 2.854881 2.292286 3.333867 11 H 3.394107 4.325180 3.797071 3.327307 4.334828 12 C 3.110045 2.719273 4.081617 3.767937 4.458137 13 C 3.497496 2.689641 4.397283 4.119675 4.494059 14 C 3.497520 2.690106 4.396254 3.726834 3.791593 15 C 3.110112 2.720208 4.079181 2.724278 2.660887 16 C 2.670860 2.751708 3.748102 2.134947 2.571159 17 C 2.672725 2.752575 3.751308 2.792145 3.566047 18 H 4.298769 3.394097 5.068145 5.106740 5.472547 19 H 4.298820 3.394809 5.066464 4.497809 4.348014 20 H 3.411651 3.699817 4.404394 2.439178 2.736018 21 H 3.410605 3.698452 4.405146 3.421578 4.285144 22 O 3.836316 3.518270 4.653343 3.119074 2.621234 23 O 3.835470 3.515984 4.656264 4.702539 5.500888 6 7 8 9 10 6 C 0.000000 7 H 1.076478 0.000000 8 C 2.291766 3.326836 0.000000 9 H 3.333691 4.334725 1.078140 0.000000 10 C 1.411163 2.216342 1.409162 2.225005 0.000000 11 H 2.216303 2.659693 2.216159 2.678514 1.076497 12 C 4.263477 5.182699 2.728853 2.664403 3.749312 13 C 5.005198 5.909749 3.730882 3.793711 4.815139 14 C 4.814233 5.602421 4.124269 4.496434 5.007295 15 C 3.749149 4.368550 3.773603 4.461607 4.267030 16 C 2.665623 3.299926 2.797240 3.569469 3.015435 17 C 3.013419 3.821935 2.144063 2.578347 2.669595 18 H 6.003742 6.945138 4.500768 4.349032 5.699950 19 H 5.699747 6.443763 5.110798 5.474296 6.005901 20 H 2.573500 2.849038 3.429090 4.290863 3.187466 21 H 3.181658 3.837457 2.444491 2.741111 2.573926 22 O 4.190070 4.597194 4.708100 5.504408 5.013324 23 O 5.009133 5.945868 3.121422 2.623069 4.188769 11 12 13 14 15 11 H 0.000000 12 C 4.369511 0.000000 13 C 5.603969 1.501750 0.000000 14 C 5.912533 2.482433 1.333162 0.000000 15 C 5.187091 2.930689 2.482229 1.501504 0.000000 16 C 3.825237 2.510909 2.888587 2.546111 1.487733 17 C 3.304816 1.486742 2.545310 2.888040 2.510837 18 H 6.444436 2.195525 1.092922 2.137006 3.497485 19 H 6.947917 3.497709 2.137004 1.092929 2.195305 20 H 3.844523 3.472517 3.921893 3.472632 2.180859 21 H 2.851382 2.180545 3.472843 3.922323 3.473120 22 O 5.950775 4.144533 3.566951 2.362229 1.214225 23 O 4.596626 1.214335 2.362156 3.566970 4.144614 16 17 18 19 20 16 C 0.000000 17 C 1.396468 0.000000 18 H 3.978415 3.505735 0.000000 19 H 3.506608 3.977885 2.529555 0.000000 20 H 1.093505 2.162367 5.006912 4.331965 0.000000 21 H 2.162568 1.093230 4.332087 5.007397 2.492591 22 O 2.374535 3.622029 4.492584 2.574900 2.630466 23 O 3.622326 2.374243 2.574621 4.492533 4.502823 21 22 23 21 H 0.000000 22 O 4.502908 0.000000 23 O 2.630778 5.358131 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.050740 -0.002349 1.401510 2 1 0 0.003735 0.001415 1.733369 3 1 0 1.657501 -0.006774 2.333523 4 6 0 1.458633 -1.160083 0.504688 5 1 0 1.221477 -2.186201 0.736149 6 6 0 2.532048 -0.710546 -0.290931 7 1 0 3.180938 -1.336223 -0.879383 8 6 0 1.468076 1.154906 0.509220 9 1 0 1.233463 2.181625 0.739852 10 6 0 2.536971 0.700606 -0.288784 11 1 0 3.189847 1.323452 -0.875864 12 6 0 -1.132906 1.467537 -0.254842 13 6 0 -2.229584 0.671933 0.392898 14 6 0 -2.232995 -0.661224 0.393736 15 6 0 -1.140590 -1.463141 -0.252865 16 6 0 -0.056550 -0.699103 -0.926995 17 6 0 -0.054684 0.697362 -0.929133 18 1 0 -3.017950 1.272443 0.853707 19 1 0 -3.024440 -1.257104 0.855295 20 1 0 0.459776 -1.248802 -1.718823 21 1 0 0.467200 1.243778 -1.719207 22 8 0 -1.167461 -2.676742 -0.224690 23 8 0 -1.153352 2.681369 -0.226514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359126 0.9441452 0.6128458 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6490677835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000231 -0.000257 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485276805570E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0012 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 -0.000003578 0.000006484 0.000011619 2 1 0.000006835 -0.000000199 -0.000015986 3 1 0.000015655 -0.000000801 0.000010974 4 6 0.000047218 0.000035964 0.000084948 5 1 0.000017141 -0.000002774 -0.000011515 6 6 -0.000075125 -0.000064051 -0.000080495 7 1 -0.000005513 -0.000001524 0.000001940 8 6 0.000133763 -0.000031393 0.000034698 9 1 -0.000000626 -0.000005612 0.000004729 10 6 -0.000096726 0.000071900 -0.000103513 11 1 -0.000005864 0.000000855 0.000002110 12 6 0.000016191 -0.000008470 0.000014777 13 6 -0.000007441 0.000004199 0.000007022 14 6 -0.000006731 -0.000006761 0.000008104 15 6 -0.000017370 -0.000011049 0.000002533 16 6 0.000060178 0.000146579 -0.000032543 17 6 -0.000020881 -0.000138676 0.000021739 18 1 0.000001420 0.000000787 -0.000003383 19 1 0.000001718 -0.000000864 -0.000003383 20 1 -0.000029471 0.000005766 0.000030143 21 1 -0.000028634 -0.000009908 0.000015014 22 8 -0.000000092 0.000005079 0.000000514 23 8 -0.000002065 0.000004468 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146579 RMS 0.000042445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145228 RMS 0.000019829 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07543 0.00198 0.00326 0.00445 0.00658 Eigenvalues --- 0.01046 0.01092 0.01450 0.01556 0.01606 Eigenvalues --- 0.02050 0.02164 0.02397 0.02801 0.02933 Eigenvalues --- 0.03001 0.03172 0.03206 0.03285 0.03305 Eigenvalues --- 0.03975 0.04012 0.04776 0.04836 0.04977 Eigenvalues --- 0.05596 0.06414 0.06971 0.07217 0.07512 Eigenvalues --- 0.09150 0.09440 0.10162 0.10294 0.11788 Eigenvalues --- 0.13012 0.13140 0.13656 0.14385 0.16685 Eigenvalues --- 0.22694 0.25120 0.25344 0.25406 0.25890 Eigenvalues --- 0.26295 0.26752 0.26967 0.27158 0.27713 Eigenvalues --- 0.29498 0.31165 0.31664 0.33434 0.34871 Eigenvalues --- 0.36160 0.38928 0.44888 0.50274 0.59778 Eigenvalues --- 0.71956 0.87709 0.87976 Eigenvectors required to have negative eigenvalues: R12 R7 R9 R23 R11 1 -0.58878 -0.57758 -0.14550 0.14308 0.13567 R6 D84 D82 D17 D8 1 0.13488 -0.13079 0.13057 -0.11623 0.11594 RFO step: Lambda0=7.792403407D-08 Lambda=-4.80203493D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044568 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 0.00000 0.00000 0.00003 0.00003 2.07561 R2 2.10162 0.00000 0.00000 -0.00001 -0.00001 2.10161 R3 2.87276 0.00001 0.00000 -0.00019 -0.00019 2.87257 R4 2.87188 0.00002 0.00000 0.00008 0.00008 2.87196 R5 2.03770 0.00000 0.00000 -0.00006 -0.00006 2.03764 R6 2.66399 0.00012 0.00000 0.00003 0.00003 2.66401 R7 4.03447 -0.00002 0.00000 0.00294 0.00294 4.03740 R8 2.03425 0.00000 0.00000 0.00000 0.00000 2.03425 R9 2.66671 -0.00003 0.00000 -0.00006 -0.00006 2.66665 R10 2.03739 0.00001 0.00000 0.00003 0.00003 2.03742 R11 2.66293 0.00015 0.00000 0.00034 0.00034 2.66327 R12 4.05169 -0.00006 0.00000 -0.00235 -0.00235 4.04934 R13 2.03428 0.00000 0.00000 -0.00001 -0.00001 2.03427 R14 2.83790 0.00000 0.00000 -0.00007 -0.00007 2.83782 R15 2.80953 0.00001 0.00000 0.00024 0.00024 2.80977 R16 2.29476 0.00000 0.00000 -0.00002 -0.00002 2.29474 R17 2.51931 0.00000 0.00000 -0.00001 -0.00001 2.51930 R18 2.06532 0.00000 0.00000 0.00000 0.00000 2.06533 R19 2.83743 0.00001 0.00000 0.00007 0.00007 2.83750 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06533 R21 2.81141 -0.00002 0.00000 -0.00032 -0.00032 2.81109 R22 2.29455 0.00001 0.00000 0.00004 0.00004 2.29459 R23 2.63894 0.00012 0.00000 0.00015 0.00015 2.63909 R24 2.06642 -0.00001 0.00000 -0.00011 -0.00011 2.06631 R25 2.06590 0.00001 0.00000 0.00004 0.00004 2.06594 A1 1.84096 0.00000 0.00000 -0.00008 -0.00008 1.84088 A2 2.02264 0.00000 0.00000 -0.00010 -0.00010 2.02255 A3 2.02257 -0.00001 0.00000 -0.00005 -0.00005 2.02252 A4 1.92301 0.00000 0.00000 0.00016 0.00016 1.92317 A5 1.92330 0.00000 0.00000 0.00005 0.00005 1.92335 A6 1.73135 0.00001 0.00000 0.00004 0.00004 1.73139 A7 2.14012 0.00000 0.00000 0.00021 0.00021 2.14033 A8 1.86963 0.00000 0.00000 0.00020 0.00020 1.86982 A9 1.61155 0.00000 0.00000 -0.00072 -0.00072 1.61083 A10 2.20441 0.00000 0.00000 0.00023 0.00023 2.20464 A11 1.76535 -0.00001 0.00000 -0.00038 -0.00038 1.76497 A12 1.66400 0.00000 0.00000 -0.00053 -0.00053 1.66348 A13 2.19218 0.00000 0.00000 0.00001 0.00001 2.19219 A14 1.89724 0.00000 0.00000 -0.00003 -0.00003 1.89721 A15 2.18946 0.00000 0.00000 0.00003 0.00003 2.18950 A16 2.14101 0.00000 0.00000 -0.00007 -0.00007 2.14094 A17 1.87057 0.00000 0.00000 -0.00009 -0.00009 1.87047 A18 1.60715 0.00001 0.00000 0.00061 0.00062 1.60777 A19 2.20585 0.00000 0.00000 -0.00023 -0.00023 2.20562 A20 1.76418 -0.00001 0.00000 0.00002 0.00002 1.76420 A21 1.66094 0.00000 0.00000 0.00045 0.00045 1.66139 A22 1.89716 -0.00001 0.00000 0.00000 0.00000 1.89716 A23 2.18936 0.00000 0.00000 0.00005 0.00005 2.18942 A24 2.19240 0.00001 0.00000 -0.00006 -0.00006 2.19234 A25 2.03844 -0.00001 0.00000 0.00005 0.00005 2.03849 A26 2.10274 0.00000 0.00000 0.00008 0.00008 2.10282 A27 2.14195 0.00000 0.00000 -0.00013 -0.00013 2.14183 A28 2.13167 0.00001 0.00000 0.00001 0.00001 2.13168 A29 2.00153 -0.00001 0.00000 0.00000 0.00000 2.00152 A30 2.14998 -0.00001 0.00000 -0.00001 -0.00001 2.14997 A31 2.13169 0.00001 0.00000 0.00000 0.00000 2.13169 A32 2.14997 -0.00001 0.00000 0.00000 0.00000 2.14996 A33 2.00152 -0.00001 0.00000 0.00000 0.00000 2.00152 A34 2.03866 0.00000 0.00000 -0.00002 -0.00002 2.03863 A35 2.10332 0.00000 0.00000 -0.00009 -0.00009 2.10323 A36 2.14116 0.00000 0.00000 0.00012 0.00012 2.14127 A37 1.67335 0.00001 0.00000 -0.00044 -0.00044 1.67291 A38 1.78851 -0.00001 0.00000 -0.00045 -0.00045 1.78806 A39 1.61275 -0.00001 0.00000 -0.00086 -0.00086 1.61189 A40 2.11207 -0.00001 0.00000 0.00019 0.00019 2.11226 A41 1.99765 0.00001 0.00000 0.00035 0.00035 1.99800 A42 2.09550 0.00001 0.00000 0.00019 0.00019 2.09569 A43 1.67123 0.00001 0.00000 0.00026 0.00026 1.67149 A44 1.78577 0.00000 0.00000 0.00038 0.00038 1.78615 A45 1.60992 -0.00001 0.00000 0.00002 0.00002 1.60994 A46 2.11340 -0.00001 0.00000 -0.00022 -0.00022 2.11317 A47 1.99880 0.00001 0.00000 -0.00003 -0.00003 1.99877 A48 2.09620 0.00001 0.00000 -0.00002 -0.00002 2.09618 D1 -0.83847 0.00000 0.00000 0.00134 0.00134 -0.83713 D2 2.67207 -0.00001 0.00000 -0.00033 -0.00033 2.67175 D3 0.99102 -0.00001 0.00000 0.00044 0.00044 0.99146 D4 1.24951 0.00000 0.00000 0.00129 0.00129 1.25080 D5 -1.52312 -0.00001 0.00000 -0.00038 -0.00038 -1.52350 D6 3.07901 -0.00001 0.00000 0.00039 0.00039 3.07940 D7 -3.01600 0.00001 0.00000 0.00142 0.00142 -3.01458 D8 0.49454 -0.00001 0.00000 -0.00024 -0.00024 0.49430 D9 -1.18651 -0.00001 0.00000 0.00052 0.00052 -1.18598 D10 0.83019 0.00000 0.00000 0.00130 0.00130 0.83149 D11 -2.67164 0.00001 0.00000 0.00021 0.00021 -2.67142 D12 -0.99511 0.00001 0.00000 0.00087 0.00087 -0.99424 D13 -1.25797 0.00001 0.00000 0.00140 0.00140 -1.25657 D14 1.52338 0.00001 0.00000 0.00032 0.00032 1.52370 D15 -3.08328 0.00001 0.00000 0.00098 0.00098 -3.08230 D16 3.00777 0.00000 0.00000 0.00118 0.00118 3.00895 D17 -0.49406 0.00001 0.00000 0.00010 0.00010 -0.49396 D18 1.18247 0.00001 0.00000 0.00075 0.00075 1.18322 D19 2.90545 0.00000 0.00000 0.00023 0.00023 2.90568 D20 -0.33148 0.00001 0.00000 0.00038 0.00038 -0.33110 D21 0.15032 -0.00001 0.00000 -0.00151 -0.00151 0.14881 D22 -3.08661 -0.00001 0.00000 -0.00135 -0.00135 -3.08797 D23 -1.73526 0.00000 0.00000 -0.00067 -0.00067 -1.73593 D24 1.31099 0.00001 0.00000 -0.00052 -0.00052 1.31047 D25 -1.49437 0.00001 0.00000 -0.00019 -0.00019 -1.49456 D26 0.66267 0.00000 0.00000 -0.00026 -0.00026 0.66241 D27 2.78360 0.00000 0.00000 -0.00039 -0.00039 2.78321 D28 0.66831 0.00000 0.00000 -0.00024 -0.00024 0.66807 D29 2.82535 -0.00001 0.00000 -0.00030 -0.00030 2.82504 D30 -1.33690 0.00000 0.00000 -0.00043 -0.00043 -1.33734 D31 2.91359 0.00000 0.00000 -0.00027 -0.00027 2.91332 D32 -1.21255 -0.00001 0.00000 -0.00034 -0.00034 -1.21289 D33 0.90838 0.00000 0.00000 -0.00047 -0.00047 0.90791 D34 0.00122 0.00000 0.00000 -0.00037 -0.00037 0.00085 D35 -3.04571 -0.00001 0.00000 -0.00034 -0.00034 -3.04605 D36 3.04765 0.00000 0.00000 -0.00022 -0.00022 3.04743 D37 0.00073 0.00000 0.00000 -0.00019 -0.00019 0.00054 D38 0.32974 -0.00001 0.00000 0.00015 0.00015 0.32989 D39 -2.90673 0.00000 0.00000 0.00013 0.00013 -2.90660 D40 3.09384 0.00000 0.00000 -0.00094 -0.00094 3.09290 D41 -0.14262 0.00000 0.00000 -0.00097 -0.00097 -0.14359 D42 -1.30724 -0.00001 0.00000 -0.00063 -0.00063 -1.30787 D43 1.73948 -0.00001 0.00000 -0.00065 -0.00065 1.73883 D44 1.49568 -0.00001 0.00000 -0.00033 -0.00033 1.49535 D45 -0.66133 0.00000 0.00000 -0.00028 -0.00028 -0.66161 D46 -2.78169 0.00000 0.00000 -0.00034 -0.00034 -2.78203 D47 -0.66655 -0.00001 0.00000 -0.00042 -0.00042 -0.66696 D48 -2.82356 0.00001 0.00000 -0.00037 -0.00037 -2.82392 D49 1.33926 0.00000 0.00000 -0.00042 -0.00042 1.33884 D50 -2.91203 -0.00001 0.00000 -0.00033 -0.00033 -2.91236 D51 1.21415 0.00000 0.00000 -0.00028 -0.00028 1.21387 D52 -0.90622 0.00000 0.00000 -0.00033 -0.00033 -0.90655 D53 0.02340 0.00000 0.00000 -0.00030 -0.00030 0.02310 D54 -3.11310 0.00000 0.00000 -0.00020 -0.00020 -3.11331 D55 -3.12912 0.00001 0.00000 -0.00027 -0.00027 -3.12939 D56 0.01756 0.00000 0.00000 -0.00018 -0.00018 0.01738 D57 -1.91196 0.00000 0.00000 0.00022 0.00022 -1.91174 D58 -0.02478 0.00000 0.00000 0.00078 0.00078 -0.02400 D59 2.71112 0.00001 0.00000 0.00008 0.00008 2.71121 D60 1.24083 0.00000 0.00000 0.00020 0.00020 1.24103 D61 3.12800 0.00000 0.00000 0.00075 0.00075 3.12876 D62 -0.41927 0.00001 0.00000 0.00006 0.00006 -0.41922 D63 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D64 -3.13606 0.00000 0.00000 0.00011 0.00011 -3.13595 D65 3.13609 0.00000 0.00000 -0.00009 -0.00009 3.13600 D66 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D67 -0.02195 0.00000 0.00000 -0.00017 -0.00017 -0.02212 D68 3.13060 -0.00001 0.00000 -0.00022 -0.00022 3.13038 D69 3.11456 0.00000 0.00000 -0.00026 -0.00026 3.11430 D70 -0.01607 -0.00001 0.00000 -0.00031 -0.00031 -0.01638 D71 1.91154 -0.00001 0.00000 -0.00012 -0.00012 1.91142 D72 0.02005 0.00001 0.00000 0.00065 0.00065 0.02070 D73 -2.70759 -0.00002 0.00000 -0.00124 -0.00124 -2.70882 D74 -1.24127 -0.00001 0.00000 -0.00007 -0.00007 -1.24134 D75 -3.13276 0.00001 0.00000 0.00071 0.00071 -3.13206 D76 0.42279 -0.00001 0.00000 -0.00118 -0.00118 0.42161 D77 -0.00072 0.00000 0.00000 0.00029 0.00029 -0.00044 D78 -1.82575 0.00000 0.00000 -0.00020 -0.00020 -1.82595 D79 1.74382 -0.00001 0.00000 0.00054 0.00054 1.74436 D80 1.82826 0.00000 0.00000 -0.00049 -0.00049 1.82777 D81 0.00324 0.00000 0.00000 -0.00097 -0.00097 0.00226 D82 -2.71038 -0.00002 0.00000 -0.00023 -0.00023 -2.71062 D83 -1.75015 0.00002 0.00000 0.00154 0.00154 -1.74861 D84 2.70801 0.00002 0.00000 0.00105 0.00105 2.70907 D85 -0.00561 0.00000 0.00000 0.00180 0.00180 -0.00381 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001640 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-2.011379D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1121 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5202 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5197 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0783 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4097 -DE/DX = 0.0001 ! ! R7 R(4,16) 2.1349 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0765 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4112 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0781 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4092 -DE/DX = 0.0001 ! ! R12 R(8,17) 2.1441 -DE/DX = -0.0001 ! ! R13 R(10,11) 1.0765 -DE/DX = 0.0 ! ! R14 R(12,13) 1.5018 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4867 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2143 -DE/DX = 0.0 ! ! R17 R(13,14) 1.3332 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0929 -DE/DX = 0.0 ! ! R19 R(14,15) 1.5015 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0929 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4877 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2142 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3965 -DE/DX = 0.0001 ! ! R24 R(16,20) 1.0935 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.4791 -DE/DX = 0.0 ! ! A2 A(2,1,4) 115.889 -DE/DX = 0.0 ! ! A3 A(2,1,8) 115.8849 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.1802 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.1971 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.1991 -DE/DX = 0.0 ! ! A7 A(1,4,5) 122.6201 -DE/DX = 0.0 ! ! A8 A(1,4,6) 107.1218 -DE/DX = 0.0 ! ! A9 A(1,4,16) 92.3352 -DE/DX = 0.0 ! ! A10 A(5,4,6) 126.3036 -DE/DX = 0.0 ! ! A11 A(5,4,16) 101.147 -DE/DX = 0.0 ! ! A12 A(6,4,16) 95.3404 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.6026 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.704 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.447 -DE/DX = 0.0 ! ! A16 A(1,8,9) 122.6708 -DE/DX = 0.0 ! ! A17 A(1,8,10) 107.1755 -DE/DX = 0.0 ! ! A18 A(1,8,17) 92.0829 -DE/DX = 0.0 ! ! A19 A(9,8,10) 126.3857 -DE/DX = 0.0 ! ! A20 A(9,8,17) 101.0799 -DE/DX = 0.0 ! ! A21 A(10,8,17) 95.1651 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.6994 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4413 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.6154 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.794 -DE/DX = 0.0 ! ! A26 A(13,12,23) 120.478 -DE/DX = 0.0 ! ! A27 A(17,12,23) 122.7248 -DE/DX = 0.0 ! ! A28 A(12,13,14) 122.1354 -DE/DX = 0.0 ! ! A29 A(12,13,18) 114.6791 -DE/DX = 0.0 ! ! A30 A(14,13,18) 123.1848 -DE/DX = 0.0 ! ! A31 A(13,14,15) 122.1367 -DE/DX = 0.0 ! ! A32 A(13,14,19) 123.184 -DE/DX = 0.0 ! ! A33 A(15,14,19) 114.6786 -DE/DX = 0.0 ! ! A34 A(14,15,16) 116.8064 -DE/DX = 0.0 ! ! A35 A(14,15,22) 120.5113 -DE/DX = 0.0 ! ! A36 A(16,15,22) 122.6792 -DE/DX = 0.0 ! ! A37 A(4,16,15) 95.876 -DE/DX = 0.0 ! ! A38 A(4,16,17) 102.4741 -DE/DX = 0.0 ! ! A39 A(4,16,20) 92.4039 -DE/DX = 0.0 ! ! A40 A(15,16,17) 121.0125 -DE/DX = 0.0 ! ! A41 A(15,16,20) 114.4567 -DE/DX = 0.0 ! ! A42 A(17,16,20) 120.0631 -DE/DX = 0.0 ! ! A43 A(8,17,12) 95.7545 -DE/DX = 0.0 ! ! A44 A(8,17,16) 102.3171 -DE/DX = 0.0 ! ! A45 A(8,17,21) 92.2419 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.0887 -DE/DX = 0.0 ! ! A47 A(12,17,21) 114.5229 -DE/DX = 0.0 ! ! A48 A(16,17,21) 120.1034 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -48.041 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 153.0986 -DE/DX = 0.0 ! ! D3 D(2,1,4,16) 56.7814 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 71.5919 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -87.2686 -DE/DX = 0.0 ! ! D6 D(3,1,4,16) 176.4143 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -172.8042 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 28.3353 -DE/DX = 0.0 ! ! D9 D(8,1,4,16) -67.9819 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 47.5666 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -153.0736 -DE/DX = 0.0 ! ! D12 D(2,1,8,17) -57.0159 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -72.0764 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 87.2834 -DE/DX = 0.0 ! ! D15 D(3,1,8,17) -176.6588 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 172.3327 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -28.3075 -DE/DX = 0.0 ! ! D18 D(4,1,8,17) 67.7503 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 166.4701 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -18.9926 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 8.6129 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -176.8498 -DE/DX = 0.0 ! ! D23 D(16,4,6,7) -99.423 -DE/DX = 0.0 ! ! D24 D(16,4,6,10) 75.1143 -DE/DX = 0.0 ! ! D25 D(1,4,16,15) -85.6211 -DE/DX = 0.0 ! ! D26 D(1,4,16,17) 37.9682 -DE/DX = 0.0 ! ! D27 D(1,4,16,20) 159.4887 -DE/DX = 0.0 ! ! D28 D(5,4,16,15) 38.2912 -DE/DX = 0.0 ! ! D29 D(5,4,16,17) 161.8805 -DE/DX = 0.0 ! ! D30 D(5,4,16,20) -76.599 -DE/DX = 0.0 ! ! D31 D(6,4,16,15) 166.9366 -DE/DX = 0.0 ! ! D32 D(6,4,16,17) -69.4741 -DE/DX = 0.0 ! ! D33 D(6,4,16,20) 52.0464 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) 0.0698 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -174.5062 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 174.6177 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) 0.0417 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 18.8926 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -166.5433 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 177.2641 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -8.1718 -DE/DX = 0.0 ! ! D42 D(17,8,10,6) -74.8995 -DE/DX = 0.0 ! ! D43 D(17,8,10,11) 99.6646 -DE/DX = 0.0 ! ! D44 D(1,8,17,12) 85.6963 -DE/DX = 0.0 ! ! D45 D(1,8,17,16) -37.8913 -DE/DX = 0.0 ! ! D46 D(1,8,17,21) -159.3792 -DE/DX = 0.0 ! ! D47 D(9,8,17,12) -38.1902 -DE/DX = 0.0 ! ! D48 D(9,8,17,16) -161.7778 -DE/DX = 0.0 ! ! D49 D(9,8,17,21) 76.7342 -DE/DX = 0.0 ! ! D50 D(10,8,17,12) -166.8468 -DE/DX = 0.0 ! ! D51 D(10,8,17,16) 69.5656 -DE/DX = 0.0 ! ! D52 D(10,8,17,21) -51.9224 -DE/DX = 0.0 ! ! D53 D(17,12,13,14) 1.3409 -DE/DX = 0.0 ! ! D54 D(17,12,13,18) -178.3677 -DE/DX = 0.0 ! ! D55 D(23,12,13,14) -179.2853 -DE/DX = 0.0 ! ! D56 D(23,12,13,18) 1.0061 -DE/DX = 0.0 ! ! D57 D(13,12,17,8) -109.5471 -DE/DX = 0.0 ! ! D58 D(13,12,17,16) -1.4201 -DE/DX = 0.0 ! ! D59 D(13,12,17,21) 155.336 -DE/DX = 0.0 ! ! D60 D(23,12,17,8) 71.0944 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) 179.2215 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -24.0225 -DE/DX = 0.0 ! ! D63 D(12,13,14,15) 0.0011 -DE/DX = 0.0 ! ! D64 D(12,13,14,19) -179.683 -DE/DX = 0.0 ! ! D65 D(18,13,14,15) 179.6847 -DE/DX = 0.0 ! ! D66 D(18,13,14,19) 0.0006 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) -1.2578 -DE/DX = 0.0 ! ! D68 D(13,14,15,22) 179.3701 -DE/DX = 0.0 ! ! D69 D(19,14,15,16) 178.4512 -DE/DX = 0.0 ! ! D70 D(19,14,15,22) -0.9209 -DE/DX = 0.0 ! ! D71 D(14,15,16,4) 109.5231 -DE/DX = 0.0 ! ! D72 D(14,15,16,17) 1.1487 -DE/DX = 0.0 ! ! D73 D(14,15,16,20) -155.1332 -DE/DX = 0.0 ! ! D74 D(22,15,16,4) -71.1195 -DE/DX = 0.0 ! ! D75 D(22,15,16,17) -179.494 -DE/DX = 0.0 ! ! D76 D(22,15,16,20) 24.2241 -DE/DX = 0.0 ! ! D77 D(4,16,17,8) -0.0414 -DE/DX = 0.0 ! ! D78 D(4,16,17,12) -104.6076 -DE/DX = 0.0 ! ! D79 D(4,16,17,21) 99.9134 -DE/DX = 0.0 ! ! D80 D(15,16,17,8) 104.7516 -DE/DX = 0.0 ! ! D81 D(15,16,17,12) 0.1855 -DE/DX = 0.0 ! ! D82 D(15,16,17,21) -155.2936 -DE/DX = 0.0 ! ! D83 D(20,16,17,8) -100.2761 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) 155.1577 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) -0.3214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047925 0.004816 1.398938 2 1 0 -0.000819 -0.000654 1.730456 3 1 0 -1.654371 0.010735 2.331147 4 6 0 -1.454061 1.162865 0.501727 5 1 0 -1.215012 2.188667 0.732647 6 6 0 -2.528531 0.714872 -0.293338 7 1 0 -3.176505 1.341432 -0.881860 8 6 0 -1.467602 -1.152101 0.507307 9 1 0 -1.234732 -2.179130 0.738326 10 6 0 -2.535953 -0.696268 -0.290552 11 1 0 -3.190123 -1.318222 -0.877137 12 6 0 1.132572 -1.469682 -0.257465 13 6 0 2.230869 -0.675729 0.389557 14 6 0 2.236642 0.657420 0.389791 15 6 0 1.145445 1.460979 -0.256813 16 6 0 0.059833 0.698558 -0.930244 17 6 0 0.055494 -0.697902 -0.931751 18 1 0 3.018321 -1.277427 0.850379 19 1 0 3.029292 1.252105 0.850823 20 1 0 -0.455779 1.248813 -1.722151 21 1 0 -0.467617 -1.243749 -1.721407 22 8 0 1.174476 2.674543 -0.229195 23 8 0 1.150877 -2.683536 -0.228596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098346 0.000000 3 H 1.112127 1.759317 0.000000 4 C 1.520202 2.230575 2.171245 0.000000 5 H 2.289337 2.694997 2.737083 1.078303 0.000000 6 C 2.358002 3.316180 2.854450 1.409720 2.224871 7 H 3.394029 4.325548 3.796190 2.216531 2.678040 8 C 1.519734 2.230106 2.171051 2.315012 3.357872 9 H 2.289306 2.693069 2.740198 3.357531 4.367845 10 C 2.357992 3.315910 2.854881 2.292286 3.333867 11 H 3.394107 4.325180 3.797071 3.327307 4.334828 12 C 3.110045 2.719273 4.081617 3.767937 4.458137 13 C 3.497496 2.689641 4.397283 4.119675 4.494059 14 C 3.497520 2.690106 4.396254 3.726834 3.791593 15 C 3.110112 2.720208 4.079181 2.724278 2.660887 16 C 2.670860 2.751708 3.748102 2.134947 2.571159 17 C 2.672725 2.752575 3.751308 2.792145 3.566047 18 H 4.298769 3.394097 5.068145 5.106740 5.472547 19 H 4.298820 3.394809 5.066464 4.497809 4.348014 20 H 3.411651 3.699817 4.404394 2.439178 2.736018 21 H 3.410605 3.698452 4.405146 3.421578 4.285144 22 O 3.836316 3.518270 4.653343 3.119074 2.621234 23 O 3.835470 3.515984 4.656264 4.702539 5.500888 6 7 8 9 10 6 C 0.000000 7 H 1.076478 0.000000 8 C 2.291766 3.326836 0.000000 9 H 3.333691 4.334725 1.078140 0.000000 10 C 1.411163 2.216342 1.409162 2.225005 0.000000 11 H 2.216303 2.659693 2.216159 2.678514 1.076497 12 C 4.263477 5.182699 2.728853 2.664403 3.749312 13 C 5.005198 5.909749 3.730882 3.793711 4.815139 14 C 4.814233 5.602421 4.124269 4.496434 5.007295 15 C 3.749149 4.368550 3.773603 4.461607 4.267030 16 C 2.665623 3.299926 2.797240 3.569469 3.015435 17 C 3.013419 3.821935 2.144063 2.578347 2.669595 18 H 6.003742 6.945138 4.500768 4.349032 5.699950 19 H 5.699747 6.443763 5.110798 5.474296 6.005901 20 H 2.573500 2.849038 3.429090 4.290863 3.187466 21 H 3.181658 3.837457 2.444491 2.741111 2.573926 22 O 4.190070 4.597194 4.708100 5.504408 5.013324 23 O 5.009133 5.945868 3.121422 2.623069 4.188769 11 12 13 14 15 11 H 0.000000 12 C 4.369511 0.000000 13 C 5.603969 1.501750 0.000000 14 C 5.912533 2.482433 1.333162 0.000000 15 C 5.187091 2.930689 2.482229 1.501504 0.000000 16 C 3.825237 2.510909 2.888587 2.546111 1.487733 17 C 3.304816 1.486742 2.545310 2.888040 2.510837 18 H 6.444436 2.195525 1.092922 2.137006 3.497485 19 H 6.947917 3.497709 2.137004 1.092929 2.195305 20 H 3.844523 3.472517 3.921893 3.472632 2.180859 21 H 2.851382 2.180545 3.472843 3.922323 3.473120 22 O 5.950775 4.144533 3.566951 2.362229 1.214225 23 O 4.596626 1.214335 2.362156 3.566970 4.144614 16 17 18 19 20 16 C 0.000000 17 C 1.396468 0.000000 18 H 3.978415 3.505735 0.000000 19 H 3.506608 3.977885 2.529555 0.000000 20 H 1.093505 2.162367 5.006912 4.331965 0.000000 21 H 2.162568 1.093230 4.332087 5.007397 2.492591 22 O 2.374535 3.622029 4.492584 2.574900 2.630466 23 O 3.622326 2.374243 2.574621 4.492533 4.502823 21 22 23 21 H 0.000000 22 O 4.502908 0.000000 23 O 2.630778 5.358131 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.050740 -0.002349 1.401510 2 1 0 0.003735 0.001415 1.733369 3 1 0 1.657501 -0.006774 2.333523 4 6 0 1.458633 -1.160083 0.504688 5 1 0 1.221477 -2.186201 0.736149 6 6 0 2.532048 -0.710546 -0.290931 7 1 0 3.180938 -1.336223 -0.879383 8 6 0 1.468076 1.154906 0.509220 9 1 0 1.233463 2.181625 0.739852 10 6 0 2.536971 0.700606 -0.288784 11 1 0 3.189847 1.323452 -0.875864 12 6 0 -1.132906 1.467537 -0.254842 13 6 0 -2.229584 0.671933 0.392898 14 6 0 -2.232995 -0.661224 0.393736 15 6 0 -1.140590 -1.463141 -0.252865 16 6 0 -0.056550 -0.699103 -0.926995 17 6 0 -0.054684 0.697362 -0.929133 18 1 0 -3.017950 1.272443 0.853707 19 1 0 -3.024440 -1.257104 0.855295 20 1 0 0.459776 -1.248802 -1.718823 21 1 0 0.467200 1.243778 -1.719207 22 8 0 -1.167461 -2.676742 -0.224690 23 8 0 -1.153352 2.681369 -0.226514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359126 0.9441452 0.6128458 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17858 -1.17768 -1.14762 -1.07607 -0.97693 Alpha occ. eigenvalues -- -0.92816 -0.92755 -0.88870 -0.80573 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70102 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61734 -0.60450 -0.55872 -0.54742 -0.54296 Alpha occ. eigenvalues -- -0.52785 -0.50977 -0.50767 -0.50259 -0.50009 Alpha occ. eigenvalues -- -0.49333 -0.48004 -0.44445 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34969 Alpha virt. eigenvalues -- -0.06056 -0.01213 -0.00562 0.02403 0.04645 Alpha virt. eigenvalues -- 0.07011 0.09078 0.10822 0.11404 0.11865 Alpha virt. eigenvalues -- 0.12970 0.13600 0.14092 0.15173 0.16056 Alpha virt. eigenvalues -- 0.16687 0.17071 0.18146 0.18300 0.19246 Alpha virt. eigenvalues -- 0.19265 0.19984 0.20122 0.20207 0.20588 Alpha virt. eigenvalues -- 0.20949 0.21048 0.21273 0.21316 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17858 -1.17768 -1.14762 -1.07607 -0.97693 1 1 C 1S 0.02453 0.11871 0.34278 -0.09446 -0.08525 2 1PX 0.00155 0.00796 0.06260 -0.06226 -0.04360 3 1PY -0.01128 0.00238 -0.00010 -0.00004 -0.00080 4 1PZ -0.00866 -0.04176 -0.11671 0.02970 -0.01106 5 2 H 1S 0.01114 0.05373 0.11610 0.00798 -0.02391 6 3 H 1S 0.00823 0.03986 0.12417 -0.04565 -0.05313 7 4 C 1S 0.04692 0.11429 0.34051 -0.11940 -0.04675 8 1PX -0.01226 -0.00274 0.04315 -0.06036 -0.06841 9 1PY 0.00107 0.03976 0.13851 -0.04505 -0.03082 10 1PZ -0.00713 -0.00800 -0.01949 0.00108 -0.03415 11 5 H 1S 0.02847 0.04054 0.09235 -0.02933 -0.00146 12 6 C 1S 0.02567 0.09383 0.33533 -0.17097 -0.11860 13 1PX -0.01229 -0.03575 -0.10473 0.02719 -0.01194 14 1PY 0.00003 0.02371 0.08672 -0.04395 -0.03737 15 1PZ 0.00511 0.02132 0.07316 -0.03459 -0.03208 16 7 H 1S 0.00777 0.02360 0.08787 -0.05074 -0.03859 17 8 C 1S 0.00240 0.12345 0.34023 -0.12031 -0.05116 18 1PX 0.00979 -0.00754 0.04226 -0.05970 -0.06796 19 1PY -0.01466 -0.03693 -0.13886 0.04546 0.03091 20 1PZ 0.00327 -0.01027 -0.01983 0.00152 -0.03307 21 9 H 1S -0.00981 0.04847 0.09213 -0.02966 -0.00348 22 10 C 1S 0.01344 0.09636 0.33520 -0.17126 -0.12084 23 1PX -0.00298 -0.03784 -0.10522 0.02768 -0.01071 24 1PY -0.00926 -0.02160 -0.08632 0.04367 0.03604 25 1PZ 0.00370 0.02157 0.07300 -0.03457 -0.03244 26 11 H 1S 0.00218 0.02475 0.08778 -0.05084 -0.03963 27 12 C 1S -0.25179 0.41343 -0.03883 0.20171 0.05557 28 1PX 0.00420 0.00525 0.03633 -0.03336 0.17315 29 1PY -0.18844 0.21311 -0.15091 -0.23625 -0.03768 30 1PZ -0.00458 0.00636 -0.00680 0.01114 -0.11281 31 13 C 1S -0.04429 0.14133 0.04340 0.42087 -0.36960 32 1PX -0.02129 0.06310 0.01412 0.06685 0.05614 33 1PY -0.06583 0.03582 -0.03815 -0.13112 0.11205 34 1PZ 0.01274 -0.03440 -0.00246 -0.04038 -0.03680 35 14 C 1S 0.09720 0.11125 0.04371 0.42109 -0.36963 36 1PX 0.04453 0.04902 0.01448 0.06762 0.05569 37 1PY -0.07518 -0.00621 0.03778 0.13056 -0.11233 38 1PZ -0.02548 -0.02628 -0.00258 -0.04059 -0.03670 39 15 C 1S 0.39778 0.27572 -0.03747 0.20222 0.05606 40 1PX -0.00311 0.00595 0.03725 -0.03214 0.17422 41 1PY -0.25941 -0.11826 0.15004 0.23645 0.03738 42 1PZ 0.00670 0.00389 -0.00684 0.01106 -0.11310 43 16 C 1S 0.10311 0.13710 0.17356 0.24058 0.43613 44 1PX -0.04172 -0.03186 0.04167 -0.10050 -0.01050 45 1PY -0.07126 -0.00264 0.06601 0.07137 0.10447 46 1PZ 0.02945 0.03766 0.03387 0.03308 -0.02711 47 17 C 1S -0.03930 0.16714 0.17266 0.24045 0.43446 48 1PX 0.02484 -0.04591 0.04134 -0.10056 -0.01067 49 1PY -0.06406 0.03157 -0.06668 -0.07104 -0.10552 50 1PZ -0.01181 0.04650 0.03376 0.03346 -0.02678 51 18 H 1S -0.02647 0.05007 0.00401 0.12492 -0.16279 52 19 H 1S 0.04434 0.03501 0.00415 0.12501 -0.16287 53 20 H 1S 0.04644 0.04941 0.06608 0.05644 0.17801 54 21 H 1S -0.02261 0.06396 0.06575 0.05623 0.17694 55 22 O 1S 0.58212 0.33147 -0.22595 -0.20983 -0.03828 56 1PX 0.00738 0.00666 0.00828 -0.01059 0.05383 57 1PY 0.28669 0.17475 -0.07786 0.00448 0.00989 58 1PZ -0.00611 -0.00338 0.00181 0.00404 -0.03554 59 23 O 1S -0.39665 0.53887 -0.22754 -0.20993 -0.03700 60 1PX -0.00304 0.00758 0.00863 -0.01062 0.05339 61 1PY 0.19093 -0.27602 0.07872 -0.00416 -0.01017 62 1PZ 0.00423 -0.00558 0.00187 0.00408 -0.03542 6 7 8 9 10 O O O O O Eigenvalues -- -0.92816 -0.92755 -0.88870 -0.80573 -0.78190 1 1 C 1S 0.00453 0.53046 -0.00073 -0.00101 0.03518 2 1PX 0.00017 -0.04231 0.00038 0.00016 -0.00430 3 1PY 0.18840 -0.00139 0.10512 0.04304 -0.00036 4 1PZ 0.00063 0.04954 0.00003 -0.00037 0.04455 5 2 H 1S 0.00239 0.26765 -0.00034 -0.00053 0.03285 6 3 H 1S 0.00196 0.24631 -0.00043 -0.00068 0.03602 7 4 C 1S -0.39401 0.11232 -0.23436 -0.09291 -0.04158 8 1PX -0.04057 -0.14845 -0.07053 -0.08162 0.02761 9 1PY 0.05837 0.04729 0.03326 0.00540 0.00584 10 1PZ 0.04949 0.19392 0.01675 -0.00981 0.03325 11 5 H 1S -0.20259 0.06647 -0.11448 -0.03274 -0.02107 12 6 C 1S -0.24387 -0.38126 -0.17442 -0.11538 0.08470 13 1PX 0.08133 -0.05634 0.04347 0.00546 0.07396 14 1PY 0.15876 -0.10551 0.11492 0.07380 0.04116 15 1PZ -0.04887 0.07668 -0.03732 -0.02431 -0.00790 16 7 H 1S -0.12134 -0.18390 -0.09100 -0.06800 0.05411 17 8 C 1S 0.39537 0.10593 0.23454 0.09476 -0.04191 18 1PX 0.03787 -0.14967 0.07048 0.08099 0.02806 19 1PY 0.05722 -0.04783 0.03336 0.00638 -0.00658 20 1PZ -0.04618 0.19464 -0.01739 0.00876 0.03257 21 9 H 1S 0.20343 0.06316 0.11469 0.03422 -0.02180 22 10 C 1S 0.23638 -0.38518 0.17467 0.11437 0.08517 23 1PX -0.08130 -0.05426 -0.04271 -0.00595 0.07361 24 1PY 0.16107 0.10305 0.11522 0.07508 -0.04138 25 1PZ 0.05069 0.07614 0.03762 0.02485 -0.00812 26 11 H 1S 0.11771 -0.18582 0.09113 0.06750 0.05440 27 12 C 1S 0.17099 -0.01555 -0.30737 -0.02327 0.29623 28 1PX 0.06649 0.01407 0.05022 -0.28165 -0.01815 29 1PY -0.12768 0.00732 0.18524 0.00157 -0.09981 30 1PZ -0.02398 0.02113 -0.01350 0.18174 0.01532 31 13 C 1S 0.07076 -0.03951 -0.23930 0.28460 -0.15137 32 1PX 0.03804 0.01034 -0.06753 -0.01119 0.22807 33 1PY 0.05025 0.01150 -0.17233 0.21045 0.17254 34 1PZ -0.02027 0.01074 0.04138 0.00920 -0.13185 35 14 C 1S -0.07432 -0.03799 0.23837 -0.28316 -0.15370 36 1PX -0.03664 0.01105 0.06711 0.01070 0.22745 37 1PY 0.04931 -0.01259 -0.17332 0.21181 -0.17218 38 1PZ 0.01969 0.01035 -0.04147 -0.00850 -0.13175 39 15 C 1S -0.16983 -0.01203 0.30808 0.02116 0.29670 40 1PX -0.06547 0.01534 -0.04905 0.28194 -0.01526 41 1PY -0.12637 -0.00481 0.18562 -0.00080 0.09977 42 1PZ 0.02305 0.02069 0.01324 -0.18158 0.01404 43 16 C 1S -0.19728 -0.05827 0.13947 0.28480 -0.17924 44 1PX 0.01029 -0.00729 -0.09580 -0.02672 -0.20178 45 1PY 0.13511 -0.01673 -0.09067 -0.19834 -0.15246 46 1PZ -0.03745 0.04902 0.02898 -0.01766 0.14866 47 17 C 1S 0.20033 -0.06219 -0.13883 -0.28427 -0.18092 48 1PX -0.01117 -0.00690 0.09476 0.02674 -0.20116 49 1PY 0.13423 0.01422 -0.09149 -0.19900 0.15225 50 1PZ 0.03777 0.04800 -0.02936 0.01697 0.14832 51 18 H 1S 0.02630 -0.01612 -0.11937 0.19859 -0.14031 52 19 H 1S -0.02810 -0.01554 0.11886 -0.19750 -0.14202 53 20 H 1S -0.11203 -0.04798 0.04571 0.18089 -0.15610 54 21 H 1S 0.11256 -0.05003 -0.04541 -0.18013 -0.15727 55 22 O 1S 0.19045 -0.00306 -0.27123 -0.00567 -0.24380 56 1PX -0.03011 0.00781 -0.02443 0.13711 -0.00483 57 1PY -0.04309 -0.00405 0.10931 0.00407 0.18183 58 1PZ 0.00703 0.01017 0.00412 -0.09001 0.00385 59 23 O 1S -0.19138 0.00075 0.27097 0.00708 -0.24355 60 1PX 0.03041 0.00725 0.02506 -0.13680 -0.00704 61 1PY -0.04341 0.00492 0.10872 0.00587 -0.18130 62 1PZ -0.00729 0.01029 -0.00423 0.09003 0.00448 11 12 13 14 15 O O O O O Eigenvalues -- -0.73767 -0.70102 -0.66024 -0.63176 -0.62403 1 1 C 1S -0.30982 -0.00012 0.05207 0.04905 0.00997 2 1PX 0.08405 0.00116 -0.18538 0.06512 0.14621 3 1PY -0.00019 0.31990 0.00033 -0.00042 -0.00016 4 1PZ -0.22145 0.00043 0.22897 0.08980 -0.01735 5 2 H 1S -0.22888 0.00001 0.18664 -0.01232 -0.09839 6 3 H 1S -0.22375 -0.00024 0.09021 0.09484 0.04358 7 4 C 1S 0.32229 -0.23448 0.05346 -0.01584 -0.04168 8 1PX 0.02502 0.19989 -0.07992 0.02104 0.05333 9 1PY -0.18628 0.08004 -0.31370 -0.00394 0.10858 10 1PZ -0.08043 -0.21346 0.03458 0.00750 0.02084 11 5 H 1S 0.24736 -0.21695 0.23860 -0.00911 -0.08975 12 6 C 1S 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0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.83495 42 1PZ 0.00000 0.71509 43 16 C 1S 0.00000 0.00000 1.13515 44 1PX 0.00000 0.00000 0.00000 1.03998 45 1PY 0.00000 0.00000 0.00000 0.00000 1.01069 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.08350 47 17 C 1S 0.00000 1.13498 48 1PX 0.00000 0.00000 1.04290 49 1PY 0.00000 0.00000 0.00000 1.01059 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.08575 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.81724 52 19 H 1S 0.00000 0.81716 53 20 H 1S 0.00000 0.00000 0.82070 54 21 H 1S 0.00000 0.00000 0.00000 0.82030 55 22 O 1S 0.00000 0.00000 0.00000 0.00000 1.85482 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.76883 57 1PY 0.00000 1.29620 58 1PZ 0.00000 0.00000 1.55138 59 23 O 1S 0.00000 0.00000 0.00000 1.85485 60 1PX 0.00000 0.00000 0.00000 0.00000 1.76887 61 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 1PY 1.29601 62 1PZ 0.00000 1.55215 Gross orbital populations: 1 1 1 C 1S 1.09714 2 1PX 1.15197 3 1PY 1.00735 4 1PZ 1.06645 5 2 H 1S 0.83581 6 3 H 1S 0.82195 7 4 C 1S 1.13907 8 1PX 0.95226 9 1PY 1.03488 10 1PZ 0.92494 11 5 H 1S 0.84481 12 6 C 1S 1.11779 13 1PX 1.00147 14 1PY 1.01005 15 1PZ 1.04167 16 7 H 1S 0.84203 17 8 C 1S 1.13909 18 1PX 0.95090 19 1PY 1.03466 20 1PZ 0.92420 21 9 H 1S 0.84480 22 10 C 1S 1.11759 23 1PX 1.00304 24 1PY 1.00987 25 1PZ 1.04245 26 11 H 1S 0.84181 27 12 C 1S 1.10388 28 1PX 0.82467 29 1PY 0.83483 30 1PZ 0.71543 31 13 C 1S 1.14346 32 1PX 1.06531 33 1PY 1.02475 34 1PZ 1.00693 35 14 C 1S 1.14327 36 1PX 1.06570 37 1PY 1.02450 38 1PZ 1.00788 39 15 C 1S 1.10428 40 1PX 0.82498 41 1PY 0.83495 42 1PZ 0.71509 43 16 C 1S 1.13515 44 1PX 1.03998 45 1PY 1.01069 46 1PZ 1.08350 47 17 C 1S 1.13498 48 1PX 1.04290 49 1PY 1.01059 50 1PZ 1.08575 51 18 H 1S 0.81724 52 19 H 1S 0.81716 53 20 H 1S 0.82070 54 21 H 1S 0.82030 55 22 O 1S 1.85482 56 1PX 1.76883 57 1PY 1.29620 58 1PZ 1.55138 59 23 O 1S 1.85485 60 1PX 1.76887 61 1PY 1.29601 62 1PZ 1.55215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.322903 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835809 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.821950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.051144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844810 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170979 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842034 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.048844 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844804 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172950 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841810 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.478820 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.240449 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.241345 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.479302 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269317 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.274215 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817238 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.817157 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.820701 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.820301 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.471230 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.471887 Mulliken charges: 1 1 C -0.322903 2 H 0.164191 3 H 0.178050 4 C -0.051144 5 H 0.155190 6 C -0.170979 7 H 0.157966 8 C -0.048844 9 H 0.155196 10 C -0.172950 11 H 0.158190 12 C 0.521180 13 C -0.240449 14 C -0.241345 15 C 0.520698 16 C -0.269317 17 C -0.274215 18 H 0.182762 19 H 0.182843 20 H 0.179299 21 H 0.179699 22 O -0.471230 23 O -0.471887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019338 4 C 0.104045 6 C -0.013013 8 C 0.106353 10 C -0.014760 12 C 0.521180 13 C -0.057687 14 C -0.058502 15 C 0.520698 16 C -0.090018 17 C -0.094515 22 O -0.471230 23 O -0.471887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8050 Y= -0.0157 Z= 1.0896 Tot= 2.1084 N-N= 4.346490677835D+02 E-N=-7.838240884325D+02 KE=-4.140663245386D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178577 -0.974927 2 O -1.177679 -1.012446 3 O -1.147620 -1.121071 4 O -1.076069 -1.040581 5 O -0.976932 -0.987410 6 O -0.928160 -0.924374 7 O -0.927552 -0.954759 8 O -0.888697 -0.850319 9 O -0.805733 -0.790628 10 O -0.781903 -0.736010 11 O -0.737673 -0.752790 12 O -0.701021 -0.720796 13 O -0.660243 -0.653656 14 O -0.631755 -0.569874 15 O -0.624030 -0.542948 16 O -0.617345 -0.582610 17 O -0.604501 -0.568952 18 O -0.558723 -0.552723 19 O -0.547419 -0.420095 20 O -0.542956 -0.474844 21 O -0.527848 -0.446578 22 O -0.509769 -0.470210 23 O -0.507668 -0.429545 24 O -0.502588 -0.484972 25 O -0.500086 -0.478061 26 O -0.493335 -0.485043 27 O -0.480039 -0.474105 28 O -0.444455 -0.466141 29 O -0.420231 -0.388626 30 O -0.395015 -0.263752 31 O -0.377734 -0.302467 32 O -0.362131 -0.392601 33 O -0.349694 -0.389402 34 V -0.060557 -0.289643 35 V -0.012128 -0.306947 36 V -0.005622 -0.297377 37 V 0.024034 -0.227898 38 V 0.046451 -0.257737 39 V 0.070111 -0.242736 40 V 0.090781 -0.245577 41 V 0.108217 -0.239079 42 V 0.114043 -0.226675 43 V 0.118652 -0.206576 44 V 0.129699 -0.226563 45 V 0.135999 -0.179056 46 V 0.140915 -0.129223 47 V 0.151733 -0.187381 48 V 0.160556 -0.069388 49 V 0.166866 -0.242149 50 V 0.170710 -0.197334 51 V 0.181463 -0.266721 52 V 0.183001 -0.265741 53 V 0.192462 -0.259172 54 V 0.192648 -0.136031 55 V 0.199837 -0.261523 56 V 0.201224 -0.272639 57 V 0.202071 -0.268071 58 V 0.205878 -0.266938 59 V 0.209486 -0.273578 60 V 0.210478 -0.261064 61 V 0.212732 -0.256588 62 V 0.213164 -0.217393 Total kinetic energy from orbitals=-4.140663245386D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C11H10O2|ESC14|16-Nov-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.0479245441, 0.0048158346,1.3989380666|H,-0.000818962,-0.0006536382,1.7304556679|H, -1.6543713487,0.0107348621,2.3311471483|C,-1.4540613767,1.1628651425,0 .5017271244|H,-1.215011924,2.1886665912,0.7326472873|C,-2.5285314062,0 .7148720981,-0.293337668|H,-3.1765049914,1.3414315031,-0.881859936|C,- 1.4676019553,-1.1521007685,0.507307282|H,-1.2347316056,-2.1791297469,0 .7383257544|C,-2.5359529918,-0.6962683233,-0.2905523961|H,-3.190123042 8,-1.3182220472,-0.8771369614|C,1.132571863,-1.4696816905,-0.257464935 5|C,2.2308689066,-0.6757290308,0.3895566695|C,2.2366415453,0.657420002 ,0.3897913843|C,1.1454454702,1.4609787512,-0.2568133601|C,0.0598330684 ,0.6985580624,-0.9302439788|C,0.0554942399,-0.6979022991,-0.9317510467 |H,3.0183211664,-1.2774270053,0.8503786968|H,3.0292916353,1.2521046441 ,0.8508230617|H,-0.4557785791,1.2488130835,-1.7221508428|H,-0.46761662 49,-1.2437494577,-1.7214072251|O,1.174475531,2.6745429127,-0.229194591 2|O,1.1508768164,-2.6835357798,-0.2285956217||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0485277|RMSD=5.740e-009|RMSF=4.245e-005|Dipole=-0.7099 8,0.0076436,0.4289036|PG=C01 [X(C11H10O2)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 12:25:52 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_TS for MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0479245441,0.0048158346,1.3989380666 H,0,-0.000818962,-0.0006536382,1.7304556679 H,0,-1.6543713487,0.0107348621,2.3311471483 C,0,-1.4540613767,1.1628651425,0.5017271244 H,0,-1.215011924,2.1886665912,0.7326472873 C,0,-2.5285314062,0.7148720981,-0.293337668 H,0,-3.1765049914,1.3414315031,-0.881859936 C,0,-1.4676019553,-1.1521007685,0.507307282 H,0,-1.2347316056,-2.1791297469,0.7383257544 C,0,-2.5359529918,-0.6962683233,-0.2905523961 H,0,-3.1901230428,-1.3182220472,-0.8771369614 C,0,1.132571863,-1.4696816905,-0.2574649355 C,0,2.2308689066,-0.6757290308,0.3895566695 C,0,2.2366415453,0.657420002,0.3897913843 C,0,1.1454454702,1.4609787512,-0.2568133601 C,0,0.0598330684,0.6985580624,-0.9302439788 C,0,0.0554942399,-0.6979022991,-0.9317510467 H,0,3.0183211664,-1.2774270053,0.8503786968 H,0,3.0292916353,1.2521046441,0.8508230617 H,0,-0.4557785791,1.2488130835,-1.7221508428 H,0,-0.4676166249,-1.2437494577,-1.7214072251 O,0,1.174475531,2.6745429127,-0.2291945912 O,0,1.1508768164,-2.6835357798,-0.2285956217 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1121 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5202 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5197 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0783 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4097 calculate D2E/DX2 analytically ! ! R7 R(4,16) 2.1349 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0765 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4112 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0781 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4092 calculate D2E/DX2 analytically ! ! R12 R(8,17) 2.1441 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0765 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.5018 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4867 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2143 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.3332 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.5015 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4877 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2142 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3965 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0935 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.4791 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 115.889 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 115.8849 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.1802 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 110.1971 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.1991 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 122.6201 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 107.1218 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 92.3352 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 126.3036 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 101.147 calculate D2E/DX2 analytically ! ! A12 A(6,4,16) 95.3404 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.6026 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.704 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.447 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 122.6708 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 107.1755 calculate D2E/DX2 analytically ! ! A18 A(1,8,17) 92.0829 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 126.3857 calculate D2E/DX2 analytically ! ! A20 A(9,8,17) 101.0799 calculate D2E/DX2 analytically ! ! A21 A(10,8,17) 95.1651 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.6994 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4413 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.6154 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.794 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 120.478 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 122.7248 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 122.1354 calculate D2E/DX2 analytically ! ! A29 A(12,13,18) 114.6791 calculate D2E/DX2 analytically ! ! A30 A(14,13,18) 123.1848 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 122.1367 calculate D2E/DX2 analytically ! ! A32 A(13,14,19) 123.184 calculate D2E/DX2 analytically ! ! A33 A(15,14,19) 114.6786 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 116.8064 calculate D2E/DX2 analytically ! ! A35 A(14,15,22) 120.5113 calculate D2E/DX2 analytically ! ! A36 A(16,15,22) 122.6792 calculate D2E/DX2 analytically ! ! A37 A(4,16,15) 95.876 calculate D2E/DX2 analytically ! ! A38 A(4,16,17) 102.4741 calculate D2E/DX2 analytically ! ! A39 A(4,16,20) 92.4039 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 121.0125 calculate D2E/DX2 analytically ! ! A41 A(15,16,20) 114.4567 calculate D2E/DX2 analytically ! ! A42 A(17,16,20) 120.0631 calculate D2E/DX2 analytically ! ! A43 A(8,17,12) 95.7545 calculate D2E/DX2 analytically ! ! A44 A(8,17,16) 102.3171 calculate D2E/DX2 analytically ! ! A45 A(8,17,21) 92.2419 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.0887 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 114.5229 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 120.1034 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -48.041 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 153.0986 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,16) 56.7814 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 71.5919 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -87.2686 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,16) 176.4143 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -172.8042 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 28.3353 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,16) -67.9819 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 47.5666 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -153.0736 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,17) -57.0159 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -72.0764 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 87.2834 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,17) -176.6588 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 172.3327 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -28.3075 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,17) 67.7503 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 166.4701 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -18.9926 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 8.6129 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -176.8498 calculate D2E/DX2 analytically ! ! D23 D(16,4,6,7) -99.423 calculate D2E/DX2 analytically ! ! D24 D(16,4,6,10) 75.1143 calculate D2E/DX2 analytically ! ! D25 D(1,4,16,15) -85.6211 calculate D2E/DX2 analytically ! ! D26 D(1,4,16,17) 37.9682 calculate D2E/DX2 analytically ! ! D27 D(1,4,16,20) 159.4887 calculate D2E/DX2 analytically ! ! D28 D(5,4,16,15) 38.2912 calculate D2E/DX2 analytically ! ! D29 D(5,4,16,17) 161.8805 calculate D2E/DX2 analytically ! ! D30 D(5,4,16,20) -76.599 calculate D2E/DX2 analytically ! ! D31 D(6,4,16,15) 166.9366 calculate D2E/DX2 analytically ! ! D32 D(6,4,16,17) -69.4741 calculate D2E/DX2 analytically ! ! D33 D(6,4,16,20) 52.0464 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) 0.0698 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -174.5062 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 174.6177 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) 0.0417 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 18.8926 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -166.5433 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 177.2641 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -8.1718 calculate D2E/DX2 analytically ! ! D42 D(17,8,10,6) -74.8995 calculate D2E/DX2 analytically ! ! D43 D(17,8,10,11) 99.6646 calculate D2E/DX2 analytically ! ! D44 D(1,8,17,12) 85.6963 calculate D2E/DX2 analytically ! ! D45 D(1,8,17,16) -37.8913 calculate D2E/DX2 analytically ! ! D46 D(1,8,17,21) -159.3792 calculate D2E/DX2 analytically ! ! D47 D(9,8,17,12) -38.1902 calculate D2E/DX2 analytically ! ! D48 D(9,8,17,16) -161.7778 calculate D2E/DX2 analytically ! ! D49 D(9,8,17,21) 76.7342 calculate D2E/DX2 analytically ! ! D50 D(10,8,17,12) -166.8468 calculate D2E/DX2 analytically ! ! D51 D(10,8,17,16) 69.5656 calculate D2E/DX2 analytically ! ! D52 D(10,8,17,21) -51.9224 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,14) 1.3409 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,18) -178.3677 calculate D2E/DX2 analytically ! ! D55 D(23,12,13,14) -179.2853 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,18) 1.0061 calculate D2E/DX2 analytically ! ! D57 D(13,12,17,8) -109.5471 calculate D2E/DX2 analytically ! ! D58 D(13,12,17,16) -1.4201 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,21) 155.336 calculate D2E/DX2 analytically ! ! D60 D(23,12,17,8) 71.0944 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) 179.2215 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -24.0225 calculate D2E/DX2 analytically ! ! D63 D(12,13,14,15) 0.0011 calculate D2E/DX2 analytically ! ! D64 D(12,13,14,19) -179.683 calculate D2E/DX2 analytically ! ! D65 D(18,13,14,15) 179.6847 calculate D2E/DX2 analytically ! ! D66 D(18,13,14,19) 0.0006 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) -1.2578 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,22) 179.3701 calculate D2E/DX2 analytically ! ! D69 D(19,14,15,16) 178.4512 calculate D2E/DX2 analytically ! ! D70 D(19,14,15,22) -0.9209 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,4) 109.5231 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,17) 1.1487 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,20) -155.1332 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,4) -71.1195 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,17) -179.494 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,20) 24.2241 calculate D2E/DX2 analytically ! ! D77 D(4,16,17,8) -0.0414 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,12) -104.6076 calculate D2E/DX2 analytically ! ! D79 D(4,16,17,21) 99.9134 calculate D2E/DX2 analytically ! ! D80 D(15,16,17,8) 104.7516 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,12) 0.1855 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,21) -155.2936 calculate D2E/DX2 analytically ! ! D83 D(20,16,17,8) -100.2761 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) 155.1577 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) -0.3214 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047925 0.004816 1.398938 2 1 0 -0.000819 -0.000654 1.730456 3 1 0 -1.654371 0.010735 2.331147 4 6 0 -1.454061 1.162865 0.501727 5 1 0 -1.215012 2.188667 0.732647 6 6 0 -2.528531 0.714872 -0.293338 7 1 0 -3.176505 1.341432 -0.881860 8 6 0 -1.467602 -1.152101 0.507307 9 1 0 -1.234732 -2.179130 0.738326 10 6 0 -2.535953 -0.696268 -0.290552 11 1 0 -3.190123 -1.318222 -0.877137 12 6 0 1.132572 -1.469682 -0.257465 13 6 0 2.230869 -0.675729 0.389557 14 6 0 2.236642 0.657420 0.389791 15 6 0 1.145445 1.460979 -0.256813 16 6 0 0.059833 0.698558 -0.930244 17 6 0 0.055494 -0.697902 -0.931751 18 1 0 3.018321 -1.277427 0.850379 19 1 0 3.029292 1.252105 0.850823 20 1 0 -0.455779 1.248813 -1.722151 21 1 0 -0.467617 -1.243749 -1.721407 22 8 0 1.174476 2.674543 -0.229195 23 8 0 1.150877 -2.683536 -0.228596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098346 0.000000 3 H 1.112127 1.759317 0.000000 4 C 1.520202 2.230575 2.171245 0.000000 5 H 2.289337 2.694997 2.737083 1.078303 0.000000 6 C 2.358002 3.316180 2.854450 1.409720 2.224871 7 H 3.394029 4.325548 3.796190 2.216531 2.678040 8 C 1.519734 2.230106 2.171051 2.315012 3.357872 9 H 2.289306 2.693069 2.740198 3.357531 4.367845 10 C 2.357992 3.315910 2.854881 2.292286 3.333867 11 H 3.394107 4.325180 3.797071 3.327307 4.334828 12 C 3.110045 2.719273 4.081617 3.767937 4.458137 13 C 3.497496 2.689641 4.397283 4.119675 4.494059 14 C 3.497520 2.690106 4.396254 3.726834 3.791593 15 C 3.110112 2.720208 4.079181 2.724278 2.660887 16 C 2.670860 2.751708 3.748102 2.134947 2.571159 17 C 2.672725 2.752575 3.751308 2.792145 3.566047 18 H 4.298769 3.394097 5.068145 5.106740 5.472547 19 H 4.298820 3.394809 5.066464 4.497809 4.348014 20 H 3.411651 3.699817 4.404394 2.439178 2.736018 21 H 3.410605 3.698452 4.405146 3.421578 4.285144 22 O 3.836316 3.518270 4.653343 3.119074 2.621234 23 O 3.835470 3.515984 4.656264 4.702539 5.500888 6 7 8 9 10 6 C 0.000000 7 H 1.076478 0.000000 8 C 2.291766 3.326836 0.000000 9 H 3.333691 4.334725 1.078140 0.000000 10 C 1.411163 2.216342 1.409162 2.225005 0.000000 11 H 2.216303 2.659693 2.216159 2.678514 1.076497 12 C 4.263477 5.182699 2.728853 2.664403 3.749312 13 C 5.005198 5.909749 3.730882 3.793711 4.815139 14 C 4.814233 5.602421 4.124269 4.496434 5.007295 15 C 3.749149 4.368550 3.773603 4.461607 4.267030 16 C 2.665623 3.299926 2.797240 3.569469 3.015435 17 C 3.013419 3.821935 2.144063 2.578347 2.669595 18 H 6.003742 6.945138 4.500768 4.349032 5.699950 19 H 5.699747 6.443763 5.110798 5.474296 6.005901 20 H 2.573500 2.849038 3.429090 4.290863 3.187466 21 H 3.181658 3.837457 2.444491 2.741111 2.573926 22 O 4.190070 4.597194 4.708100 5.504408 5.013324 23 O 5.009133 5.945868 3.121422 2.623069 4.188769 11 12 13 14 15 11 H 0.000000 12 C 4.369511 0.000000 13 C 5.603969 1.501750 0.000000 14 C 5.912533 2.482433 1.333162 0.000000 15 C 5.187091 2.930689 2.482229 1.501504 0.000000 16 C 3.825237 2.510909 2.888587 2.546111 1.487733 17 C 3.304816 1.486742 2.545310 2.888040 2.510837 18 H 6.444436 2.195525 1.092922 2.137006 3.497485 19 H 6.947917 3.497709 2.137004 1.092929 2.195305 20 H 3.844523 3.472517 3.921893 3.472632 2.180859 21 H 2.851382 2.180545 3.472843 3.922323 3.473120 22 O 5.950775 4.144533 3.566951 2.362229 1.214225 23 O 4.596626 1.214335 2.362156 3.566970 4.144614 16 17 18 19 20 16 C 0.000000 17 C 1.396468 0.000000 18 H 3.978415 3.505735 0.000000 19 H 3.506608 3.977885 2.529555 0.000000 20 H 1.093505 2.162367 5.006912 4.331965 0.000000 21 H 2.162568 1.093230 4.332087 5.007397 2.492591 22 O 2.374535 3.622029 4.492584 2.574900 2.630466 23 O 3.622326 2.374243 2.574621 4.492533 4.502823 21 22 23 21 H 0.000000 22 O 4.502908 0.000000 23 O 2.630778 5.358131 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.050740 -0.002349 1.401510 2 1 0 0.003735 0.001415 1.733369 3 1 0 1.657501 -0.006774 2.333523 4 6 0 1.458633 -1.160083 0.504688 5 1 0 1.221477 -2.186201 0.736149 6 6 0 2.532048 -0.710546 -0.290931 7 1 0 3.180938 -1.336223 -0.879383 8 6 0 1.468076 1.154906 0.509220 9 1 0 1.233463 2.181625 0.739852 10 6 0 2.536971 0.700606 -0.288784 11 1 0 3.189847 1.323452 -0.875864 12 6 0 -1.132906 1.467537 -0.254842 13 6 0 -2.229584 0.671933 0.392898 14 6 0 -2.232995 -0.661224 0.393736 15 6 0 -1.140590 -1.463141 -0.252865 16 6 0 -0.056550 -0.699103 -0.926995 17 6 0 -0.054684 0.697362 -0.929133 18 1 0 -3.017950 1.272443 0.853707 19 1 0 -3.024440 -1.257104 0.855295 20 1 0 0.459776 -1.248802 -1.718823 21 1 0 0.467200 1.243778 -1.719207 22 8 0 -1.167461 -2.676742 -0.224690 23 8 0 -1.153352 2.681369 -0.226514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359126 0.9441452 0.6128458 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.985610781413 -0.004439851831 2.648470355252 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.007057967264 0.002674665444 3.275592351958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.132223733929 -0.012800734245 4.409718946986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.756417535281 -2.192238344593 0.953722202189 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.308256111126 -4.131321919874 1.391119965104 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 4.784877262817 -1.342738091655 -0.549780108535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 6.011100735868 -2.525095358619 -1.661793955377 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.774261539113 2.182456000455 0.962286977500 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.330906854798 4.122674013677 1.398118167284 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 22 - 25 4.794181127439 1.323953598020 -0.545723263828 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 26 - 26 6.027937061258 2.500962666595 -1.655142660155 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -2.140882797887 2.773242566830 -0.481581057598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 31 - 34 -4.213302749911 1.269768485597 0.742469665695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -4.219749703769 -1.249532991306 0.744052315320 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 39 - 42 -2.155402038866 -2.764936333305 -0.477845555425 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -0.106863356127 -1.321113912749 -1.751767351323 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 47 - 50 -0.103338574671 1.317822553583 -1.755807436609 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -5.703098079632 2.404568878117 1.613272730383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -5.715363484036 -2.375581534403 1.616273815782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 0.868851540001 -2.359893423029 -3.248105244017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 0.882880882214 2.350399532677 -3.248830417180 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 55 - 58 -2.206182350323 -5.058310004536 -0.424601987598 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 59 - 62 -2.179518583650 5.067053896959 -0.428048531976 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.6490677835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_TS for MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.485276805530E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 1.0012 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 62 NOA= 33 NOB= 33 NVA= 29 NVB= 29 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.83D-01 Max=4.23D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.08D-02 Max=6.45D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=1.17D-02 Max=1.36D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=4.78D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.02D-04 Max=6.66D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=9.82D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.98D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=2.45D-06 Max=3.22D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=3.08D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.83D-08 Max=6.31D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.21D-08 Max=1.43D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=3.07D-09 Max=4.63D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 107.08 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17858 -1.17768 -1.14762 -1.07607 -0.97693 Alpha occ. eigenvalues -- -0.92816 -0.92755 -0.88870 -0.80573 -0.78190 Alpha occ. eigenvalues -- -0.73767 -0.70102 -0.66024 -0.63176 -0.62403 Alpha occ. eigenvalues -- -0.61734 -0.60450 -0.55872 -0.54742 -0.54296 Alpha occ. eigenvalues -- -0.52785 -0.50977 -0.50767 -0.50259 -0.50009 Alpha occ. eigenvalues -- -0.49333 -0.48004 -0.44445 -0.42023 -0.39502 Alpha occ. eigenvalues -- -0.37773 -0.36213 -0.34969 Alpha virt. eigenvalues -- -0.06056 -0.01213 -0.00562 0.02403 0.04645 Alpha virt. eigenvalues -- 0.07011 0.09078 0.10822 0.11404 0.11865 Alpha virt. eigenvalues -- 0.12970 0.13600 0.14092 0.15173 0.16056 Alpha virt. eigenvalues -- 0.16687 0.17071 0.18146 0.18300 0.19246 Alpha virt. eigenvalues -- 0.19265 0.19984 0.20122 0.20207 0.20588 Alpha virt. eigenvalues -- 0.20949 0.21048 0.21273 0.21316 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17858 -1.17768 -1.14762 -1.07607 -0.97693 1 1 C 1S 0.02453 0.11871 0.34278 -0.09446 -0.08525 2 1PX 0.00155 0.00796 0.06260 -0.06226 -0.04360 3 1PY -0.01128 0.00238 -0.00010 -0.00004 -0.00080 4 1PZ -0.00866 -0.04176 -0.11671 0.02970 -0.01106 5 2 H 1S 0.01114 0.05373 0.11610 0.00798 -0.02391 6 3 H 1S 0.00823 0.03986 0.12417 -0.04565 -0.05313 7 4 C 1S 0.04692 0.11429 0.34051 -0.11940 -0.04675 8 1PX -0.01226 -0.00274 0.04315 -0.06036 -0.06841 9 1PY 0.00107 0.03976 0.13851 -0.04505 -0.03082 10 1PZ -0.00713 -0.00800 -0.01949 0.00108 -0.03415 11 5 H 1S 0.02847 0.04054 0.09235 -0.02933 -0.00146 12 6 C 1S 0.02567 0.09383 0.33533 -0.17097 -0.11860 13 1PX -0.01229 -0.03575 -0.10473 0.02719 -0.01194 14 1PY 0.00003 0.02371 0.08672 -0.04395 -0.03737 15 1PZ 0.00511 0.02132 0.07316 -0.03459 -0.03208 16 7 H 1S 0.00777 0.02360 0.08787 -0.05074 -0.03859 17 8 C 1S 0.00240 0.12345 0.34023 -0.12031 -0.05116 18 1PX 0.00979 -0.00754 0.04226 -0.05970 -0.06796 19 1PY -0.01466 -0.03693 -0.13886 0.04546 0.03091 20 1PZ 0.00327 -0.01027 -0.01983 0.00152 -0.03307 21 9 H 1S -0.00981 0.04847 0.09213 -0.02966 -0.00348 22 10 C 1S 0.01344 0.09636 0.33520 -0.17126 -0.12084 23 1PX -0.00298 -0.03784 -0.10522 0.02768 -0.01071 24 1PY -0.00926 -0.02160 -0.08632 0.04367 0.03604 25 1PZ 0.00370 0.02157 0.07300 -0.03457 -0.03244 26 11 H 1S 0.00218 0.02475 0.08778 -0.05084 -0.03963 27 12 C 1S -0.25179 0.41343 -0.03883 0.20171 0.05557 28 1PX 0.00420 0.00525 0.03633 -0.03336 0.17315 29 1PY -0.18844 0.21311 -0.15091 -0.23625 -0.03768 30 1PZ -0.00458 0.00636 -0.00680 0.01114 -0.11281 31 13 C 1S -0.04429 0.14133 0.04340 0.42087 -0.36960 32 1PX -0.02129 0.06310 0.01412 0.06685 0.05614 33 1PY -0.06583 0.03582 -0.03815 -0.13112 0.11205 34 1PZ 0.01274 -0.03440 -0.00246 -0.04038 -0.03680 35 14 C 1S 0.09720 0.11125 0.04371 0.42109 -0.36963 36 1PX 0.04453 0.04902 0.01448 0.06762 0.05569 37 1PY -0.07518 -0.00621 0.03778 0.13056 -0.11233 38 1PZ -0.02548 -0.02628 -0.00258 -0.04059 -0.03670 39 15 C 1S 0.39778 0.27572 -0.03747 0.20222 0.05606 40 1PX -0.00311 0.00595 0.03725 -0.03214 0.17422 41 1PY -0.25941 -0.11827 0.15004 0.23645 0.03738 42 1PZ 0.00670 0.00389 -0.00684 0.01106 -0.11310 43 16 C 1S 0.10311 0.13710 0.17356 0.24058 0.43613 44 1PX -0.04172 -0.03186 0.04167 -0.10050 -0.01050 45 1PY -0.07126 -0.00264 0.06601 0.07137 0.10447 46 1PZ 0.02945 0.03766 0.03387 0.03308 -0.02711 47 17 C 1S -0.03930 0.16714 0.17266 0.24045 0.43446 48 1PX 0.02484 -0.04591 0.04134 -0.10056 -0.01067 49 1PY -0.06406 0.03157 -0.06668 -0.07104 -0.10552 50 1PZ -0.01181 0.04650 0.03376 0.03346 -0.02678 51 18 H 1S -0.02647 0.05007 0.00401 0.12492 -0.16279 52 19 H 1S 0.04434 0.03501 0.00415 0.12501 -0.16287 53 20 H 1S 0.04644 0.04941 0.06608 0.05644 0.17801 54 21 H 1S -0.02261 0.06396 0.06575 0.05623 0.17694 55 22 O 1S 0.58211 0.33147 -0.22595 -0.20983 -0.03828 56 1PX 0.00738 0.00666 0.00828 -0.01059 0.05383 57 1PY 0.28669 0.17475 -0.07786 0.00448 0.00989 58 1PZ -0.00611 -0.00338 0.00181 0.00404 -0.03554 59 23 O 1S -0.39665 0.53887 -0.22754 -0.20993 -0.03700 60 1PX -0.00304 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1.13907 8 1PX 0.95226 9 1PY 1.03488 10 1PZ 0.92494 11 5 H 1S 0.84481 12 6 C 1S 1.11779 13 1PX 1.00147 14 1PY 1.01005 15 1PZ 1.04167 16 7 H 1S 0.84203 17 8 C 1S 1.13909 18 1PX 0.95090 19 1PY 1.03466 20 1PZ 0.92420 21 9 H 1S 0.84480 22 10 C 1S 1.11759 23 1PX 1.00304 24 1PY 1.00987 25 1PZ 1.04245 26 11 H 1S 0.84181 27 12 C 1S 1.10388 28 1PX 0.82467 29 1PY 0.83483 30 1PZ 0.71543 31 13 C 1S 1.14346 32 1PX 1.06531 33 1PY 1.02475 34 1PZ 1.00693 35 14 C 1S 1.14327 36 1PX 1.06570 37 1PY 1.02450 38 1PZ 1.00788 39 15 C 1S 1.10428 40 1PX 0.82498 41 1PY 0.83495 42 1PZ 0.71509 43 16 C 1S 1.13515 44 1PX 1.03998 45 1PY 1.01069 46 1PZ 1.08350 47 17 C 1S 1.13498 48 1PX 1.04290 49 1PY 1.01059 50 1PZ 1.08575 51 18 H 1S 0.81724 52 19 H 1S 0.81716 53 20 H 1S 0.82070 54 21 H 1S 0.82030 55 22 O 1S 1.85482 56 1PX 1.76883 57 1PY 1.29620 58 1PZ 1.55138 59 23 O 1S 1.85485 60 1PX 1.76887 61 1PY 1.29601 62 1PZ 1.55215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.322903 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835809 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.821950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.051144 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.844810 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170979 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 3.478820 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.240449 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.241345 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.479302 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269317 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.274215 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817238 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.817157 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.820701 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.820301 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.471230 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.471887 Mulliken charges: 1 1 C -0.322903 2 H 0.164191 3 H 0.178050 4 C -0.051144 5 H 0.155190 6 C -0.170979 7 H 0.157966 8 C -0.048844 9 H 0.155196 10 C -0.172950 11 H 0.158190 12 C 0.521180 13 C -0.240449 14 C -0.241345 15 C 0.520698 16 C -0.269317 17 C -0.274215 18 H 0.182762 19 H 0.182843 20 H 0.179299 21 H 0.179699 22 O -0.471230 23 O -0.471887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019338 4 C 0.104045 6 C -0.013013 8 C 0.106353 10 C -0.014760 12 C 0.521180 13 C -0.057687 14 C -0.058502 15 C 0.520698 16 C -0.090018 17 C -0.094515 22 O -0.471230 23 O -0.471887 APT charges: 1 1 C -0.386413 2 H 0.152658 3 H 0.196658 4 C -0.172038 5 H 0.146012 6 C -0.183519 7 H 0.204154 8 C -0.160857 9 H 0.144550 10 C -0.188159 11 H 0.204071 12 C 1.242864 13 C -0.424956 14 C -0.427018 15 C 1.236426 16 C -0.352820 17 C -0.371806 18 H 0.204431 19 H 0.204646 20 H 0.137322 21 H 0.138518 22 O -0.771595 23 O -0.773186 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037097 4 C -0.026026 6 C 0.020636 8 C -0.016307 10 C 0.015911 12 C 1.242864 13 C -0.220526 14 C -0.222372 15 C 1.236426 16 C -0.215498 17 C -0.233288 22 O -0.771595 23 O -0.773186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8050 Y= -0.0157 Z= 1.0896 Tot= 2.1084 N-N= 4.346490677835D+02 E-N=-7.838240884257D+02 KE=-4.140663245298D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178577 -0.974927 2 O -1.177679 -1.012446 3 O -1.147620 -1.121071 4 O -1.076069 -1.040581 5 O -0.976932 -0.987410 6 O -0.928160 -0.924374 7 O -0.927552 -0.954759 8 O -0.888697 -0.850319 9 O -0.805733 -0.790628 10 O -0.781903 -0.736010 11 O -0.737673 -0.752790 12 O -0.701021 -0.720796 13 O -0.660243 -0.653656 14 O -0.631755 -0.569874 15 O -0.624030 -0.542948 16 O -0.617345 -0.582610 17 O -0.604501 -0.568952 18 O -0.558723 -0.552723 19 O -0.547419 -0.420095 20 O -0.542956 -0.474844 21 O -0.527848 -0.446578 22 O -0.509769 -0.470210 23 O -0.507668 -0.429545 24 O -0.502588 -0.484972 25 O -0.500086 -0.478061 26 O -0.493335 -0.485043 27 O -0.480039 -0.474105 28 O -0.444455 -0.466141 29 O -0.420231 -0.388626 30 O -0.395015 -0.263752 31 O -0.377734 -0.302467 32 O -0.362131 -0.392601 33 O -0.349694 -0.389402 34 V -0.060557 -0.289643 35 V -0.012128 -0.306947 36 V -0.005622 -0.297377 37 V 0.024034 -0.227898 38 V 0.046451 -0.257737 39 V 0.070111 -0.242736 40 V 0.090781 -0.245577 41 V 0.108217 -0.239079 42 V 0.114043 -0.226675 43 V 0.118652 -0.206576 44 V 0.129699 -0.226563 45 V 0.135999 -0.179056 46 V 0.140915 -0.129223 47 V 0.151733 -0.187380 48 V 0.160556 -0.069388 49 V 0.166866 -0.242149 50 V 0.170710 -0.197334 51 V 0.181463 -0.266721 52 V 0.183001 -0.265741 53 V 0.192462 -0.259172 54 V 0.192648 -0.136031 55 V 0.199837 -0.261523 56 V 0.201224 -0.272639 57 V 0.202071 -0.268071 58 V 0.205878 -0.266938 59 V 0.209486 -0.273578 60 V 0.210478 -0.261064 61 V 0.212732 -0.256588 62 V 0.213164 -0.217393 Total kinetic energy from orbitals=-4.140663245298D+01 Exact polarizability: 116.997 -0.116 145.810 -4.421 -0.020 58.422 Approx polarizability: 84.443 -0.033 130.749 -5.948 0.033 44.229 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 --- -815.8958 -3.0592 -2.1467 -1.9524 -0.0137 0.4616 Low frequencies --- 0.7408 58.3106 77.4851 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 49.5221155 39.6245358 89.9637327 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 -- -815.8958 58.3105 77.4850 Red. masses -- 9.6539 6.5228 4.0328 Frc consts -- 3.7864 0.0131 0.0143 IR Inten -- 103.1163 13.0694 1.9053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.02 0.00 0.04 0.00 0.21 0.00 2 1 -0.02 0.00 -0.15 -0.02 0.00 0.04 0.00 0.28 0.00 3 1 -0.11 0.00 0.07 -0.02 0.00 0.04 0.00 0.37 0.00 4 6 0.36 -0.05 0.23 -0.01 0.00 0.04 -0.02 0.05 0.21 5 1 -0.02 0.00 0.02 -0.01 0.00 0.04 -0.11 0.10 0.33 6 6 -0.07 -0.12 0.06 0.00 0.00 0.06 -0.02 -0.12 0.12 7 1 -0.09 0.03 -0.12 0.01 0.00 0.07 -0.05 -0.25 0.22 8 6 0.36 0.05 0.22 -0.01 0.00 0.04 0.02 0.05 -0.21 9 1 -0.01 0.00 0.02 -0.01 0.00 0.04 0.11 0.10 -0.33 10 6 -0.07 0.12 0.06 0.00 0.00 0.06 0.02 -0.12 -0.12 11 1 -0.09 -0.03 -0.12 0.01 0.00 0.07 0.05 -0.24 -0.22 12 6 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.06 13 6 -0.01 0.00 0.01 0.17 0.00 0.25 -0.01 -0.05 0.02 14 6 -0.01 0.00 0.01 0.17 0.00 0.25 0.01 -0.05 -0.02 15 6 -0.02 0.00 0.00 0.00 0.00 -0.04 0.01 -0.01 -0.06 16 6 -0.28 0.14 -0.30 0.02 0.00 0.00 0.00 0.03 -0.01 17 6 -0.28 -0.14 -0.29 0.02 0.00 0.00 0.00 0.03 0.01 18 1 -0.01 0.00 0.02 0.28 0.00 0.45 -0.02 -0.08 0.04 19 1 -0.01 0.00 0.02 0.28 0.00 0.45 0.02 -0.08 -0.04 20 1 0.18 -0.07 0.15 0.04 0.00 0.01 0.08 0.04 0.04 21 1 0.18 0.06 0.15 0.04 0.00 0.01 -0.08 0.04 -0.04 22 8 0.01 0.01 0.00 -0.15 0.00 -0.30 0.01 -0.01 -0.15 23 8 0.01 -0.01 0.00 -0.15 0.00 -0.30 -0.01 -0.01 0.15 4 5 6 A A A Frequencies -- 110.3436 142.2558 158.3977 Red. masses -- 7.7016 5.3870 6.0583 Frc consts -- 0.0552 0.0642 0.0896 IR Inten -- 5.5803 5.0384 0.7603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.00 -0.01 -0.03 0.00 -0.26 0.00 -0.06 2 1 0.00 0.36 0.00 -0.01 -0.24 0.00 -0.27 0.01 -0.10 3 1 0.00 -0.06 0.00 0.00 0.20 0.00 -0.31 0.00 -0.02 4 6 -0.23 0.19 -0.15 0.25 -0.01 0.10 -0.20 0.00 -0.03 5 1 -0.13 0.19 -0.03 0.32 -0.02 0.07 -0.20 0.00 -0.04 6 6 -0.10 0.13 -0.06 0.13 0.14 0.05 -0.13 0.00 0.06 7 1 -0.17 0.09 -0.09 0.25 0.23 0.09 -0.08 -0.01 0.12 8 6 0.23 0.19 0.15 -0.26 0.00 -0.10 -0.18 0.00 -0.03 9 1 0.14 0.19 0.04 -0.33 -0.02 -0.07 -0.18 0.00 -0.04 10 6 0.10 0.13 0.06 -0.14 0.14 -0.05 -0.12 0.00 0.06 11 1 0.17 0.08 0.09 -0.25 0.23 -0.08 -0.07 -0.01 0.12 12 6 0.07 -0.10 -0.05 0.06 -0.03 0.01 0.09 0.01 -0.03 13 6 0.02 -0.05 -0.04 0.02 0.03 -0.01 0.17 0.00 0.10 14 6 -0.02 -0.05 0.04 -0.01 0.03 0.02 0.17 0.00 0.09 15 6 -0.07 -0.10 0.05 -0.06 -0.03 -0.01 0.09 -0.01 -0.03 16 6 0.08 -0.15 0.13 -0.04 -0.10 0.00 -0.02 0.00 -0.19 17 6 -0.08 -0.15 -0.13 0.04 -0.10 -0.01 -0.02 0.00 -0.19 18 1 0.03 0.00 -0.07 0.04 0.07 -0.03 0.23 -0.01 0.21 19 1 -0.03 0.00 0.07 -0.02 0.07 0.04 0.23 0.00 0.21 20 1 -0.03 -0.20 0.07 0.04 -0.15 0.09 -0.04 0.00 -0.20 21 1 0.03 -0.20 -0.07 -0.04 -0.15 -0.10 -0.04 0.01 -0.19 22 8 -0.19 -0.10 -0.11 -0.20 -0.03 -0.07 0.19 -0.01 0.09 23 8 0.19 -0.10 0.11 0.21 -0.03 0.07 0.18 0.01 0.09 7 8 9 A A A Frequencies -- 252.5817 254.4871 398.9789 Red. masses -- 3.8107 3.6357 10.5363 Frc consts -- 0.1432 0.1387 0.9882 IR Inten -- 1.8012 0.0380 40.5551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.18 0.00 0.04 0.00 0.02 0.00 0.05 2 1 -0.13 0.00 -0.29 0.00 0.04 -0.01 0.02 0.00 0.04 3 1 -0.22 0.00 -0.10 0.00 0.04 0.00 0.02 0.00 0.05 4 6 0.03 0.00 -0.12 0.00 0.04 0.00 0.01 0.00 0.05 5 1 0.00 0.00 -0.18 -0.02 0.04 0.00 0.03 0.00 0.09 6 6 0.23 0.00 0.13 0.00 0.03 0.01 -0.04 0.00 -0.02 7 1 0.39 0.00 0.32 0.00 0.03 0.01 -0.09 0.00 -0.08 8 6 0.03 0.00 -0.12 0.01 0.04 -0.01 0.01 0.00 0.05 9 1 0.00 0.00 -0.18 0.02 0.04 -0.01 0.03 0.00 0.09 10 6 0.22 0.00 0.13 0.01 0.03 0.00 -0.04 0.00 -0.02 11 1 0.39 0.00 0.32 0.02 0.03 0.00 -0.09 0.00 -0.08 12 6 -0.05 -0.02 0.00 0.08 -0.03 0.12 0.13 0.05 -0.12 13 6 -0.04 0.00 0.04 0.15 -0.01 0.24 0.23 -0.02 -0.12 14 6 -0.03 0.00 0.06 -0.15 -0.01 -0.24 0.23 0.02 -0.12 15 6 -0.05 0.02 0.01 -0.08 -0.03 -0.12 0.13 -0.05 -0.12 16 6 -0.04 0.00 -0.05 -0.02 -0.03 -0.03 0.14 -0.03 -0.13 17 6 -0.04 0.00 -0.05 0.02 -0.03 0.03 0.14 0.03 -0.13 18 1 -0.01 0.01 0.07 0.32 -0.01 0.53 0.25 -0.02 -0.06 19 1 0.00 -0.01 0.10 -0.32 0.00 -0.52 0.25 0.02 -0.05 20 1 -0.05 -0.01 -0.03 0.00 -0.01 -0.03 0.18 0.02 -0.13 21 1 -0.05 0.01 -0.03 0.00 -0.01 0.03 0.18 -0.02 -0.13 22 8 -0.07 0.02 0.05 0.00 -0.02 0.09 -0.39 -0.03 0.25 23 8 -0.07 -0.02 0.06 -0.01 -0.02 -0.09 -0.39 0.03 0.25 10 11 12 A A A Frequencies -- 423.0988 435.2783 444.2369 Red. masses -- 7.2462 4.0215 2.4196 Frc consts -- 0.7643 0.4489 0.2813 IR Inten -- 1.3623 4.2210 1.5434 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.10 0.00 -0.07 0.00 0.20 0.00 0.10 2 1 0.22 0.00 0.35 0.00 -0.03 0.00 0.32 0.00 0.47 3 1 0.41 -0.01 -0.06 0.00 -0.15 0.00 0.60 0.00 -0.15 4 6 -0.05 0.01 0.00 -0.02 -0.04 -0.05 -0.07 0.01 -0.03 5 1 -0.11 0.01 -0.03 0.06 -0.06 -0.01 -0.15 0.01 -0.10 6 6 -0.01 0.00 0.03 0.10 -0.03 0.10 0.03 0.00 0.07 7 1 -0.02 0.00 0.03 0.28 -0.03 0.30 0.09 0.00 0.14 8 6 -0.05 -0.01 0.01 0.02 -0.04 0.05 -0.07 0.00 -0.04 9 1 -0.12 -0.02 -0.03 -0.06 -0.06 0.01 -0.15 -0.01 -0.10 10 6 -0.02 0.00 0.02 -0.10 -0.03 -0.10 0.03 0.00 0.08 11 1 -0.03 0.00 0.01 -0.28 -0.02 -0.29 0.10 0.00 0.15 12 6 -0.02 -0.28 -0.08 -0.03 0.05 -0.08 -0.05 0.06 -0.05 13 6 -0.11 -0.01 0.08 0.05 0.06 0.08 0.02 0.00 -0.02 14 6 -0.12 0.02 0.07 -0.04 0.06 -0.08 0.02 0.00 -0.01 15 6 -0.02 0.29 -0.07 0.03 0.03 0.08 -0.05 -0.06 -0.05 16 6 0.12 0.01 -0.14 0.17 -0.03 0.21 -0.09 0.00 -0.06 17 6 0.11 -0.02 -0.15 -0.18 -0.03 -0.21 -0.09 0.00 -0.05 18 1 0.04 0.13 0.13 0.13 0.06 0.21 0.04 -0.03 0.08 19 1 0.03 -0.13 0.12 -0.13 0.07 -0.21 0.05 0.03 0.08 20 1 0.09 -0.13 -0.05 0.19 -0.11 0.25 -0.06 0.03 -0.06 21 1 0.08 0.12 -0.07 -0.20 -0.11 -0.26 -0.06 -0.03 -0.06 22 8 0.00 0.30 0.03 0.06 0.03 -0.06 0.02 -0.07 0.01 23 8 -0.01 -0.30 0.04 -0.06 0.05 0.06 0.02 0.07 0.01 13 14 15 A A A Frequencies -- 468.9604 508.6560 563.1716 Red. masses -- 4.9502 2.4641 2.6736 Frc consts -- 0.6414 0.3756 0.4996 IR Inten -- 1.1800 0.8468 0.8364 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 0.02 0.00 -0.02 2 1 0.00 -0.05 0.00 0.00 0.09 0.00 0.08 0.00 0.15 3 1 0.00 0.09 0.00 0.00 -0.20 0.00 0.18 0.00 -0.12 4 6 0.04 0.00 0.04 -0.07 0.03 -0.08 -0.04 -0.02 -0.03 5 1 0.04 0.00 0.02 -0.14 0.02 -0.15 -0.08 -0.01 -0.06 6 6 -0.04 0.01 -0.05 0.10 0.01 0.14 -0.02 -0.01 0.03 7 1 -0.13 0.03 -0.17 0.35 -0.01 0.44 0.03 0.01 0.07 8 6 -0.04 0.00 -0.04 0.07 0.03 0.08 -0.04 0.02 -0.03 9 1 -0.04 0.00 -0.03 0.14 0.02 0.15 -0.08 0.01 -0.06 10 6 0.04 0.01 0.06 -0.10 0.02 -0.14 -0.02 0.01 0.03 11 1 0.13 0.03 0.17 -0.34 -0.01 -0.44 0.03 -0.01 0.07 12 6 0.18 0.00 -0.12 0.07 -0.01 0.02 0.14 -0.02 0.20 13 6 0.17 0.01 -0.08 0.02 -0.03 -0.06 0.02 0.00 0.00 14 6 -0.17 0.01 0.08 -0.02 -0.03 0.06 0.02 0.00 0.00 15 6 -0.18 0.00 0.12 -0.07 -0.01 -0.02 0.14 0.02 0.20 16 6 -0.17 -0.01 0.09 -0.09 0.02 -0.06 -0.02 0.01 -0.06 17 6 0.17 -0.01 -0.09 0.09 0.02 0.06 -0.02 -0.01 -0.06 18 1 0.29 0.22 -0.11 0.00 0.02 -0.13 -0.27 0.01 -0.51 19 1 -0.29 0.22 0.11 0.00 0.02 0.14 -0.27 -0.01 -0.51 20 1 -0.25 -0.21 0.17 -0.14 0.04 -0.11 -0.15 -0.01 -0.13 21 1 0.25 -0.21 -0.17 0.14 0.04 0.11 -0.16 0.01 -0.13 22 8 0.16 -0.01 -0.11 0.01 -0.02 0.01 -0.05 0.02 -0.05 23 8 -0.16 -0.01 0.11 -0.01 -0.02 -0.01 -0.05 -0.02 -0.05 16 17 18 A A A Frequencies -- 598.3607 718.4392 727.2460 Red. masses -- 6.8792 4.4112 4.3679 Frc consts -- 1.4512 1.3415 1.3611 IR Inten -- 0.0708 0.3344 0.0054 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.09 0.00 0.30 0.00 0.00 -0.01 2 1 0.00 0.06 0.00 -0.17 0.00 0.08 0.00 -0.06 0.00 3 1 0.00 -0.02 0.00 -0.34 0.00 0.43 0.01 0.04 -0.01 4 6 -0.02 0.01 -0.01 0.01 0.26 0.01 0.01 -0.01 0.01 5 1 0.01 0.01 0.05 0.08 0.23 -0.06 0.03 -0.01 0.06 6 6 -0.01 0.02 0.01 0.13 0.04 -0.09 0.00 0.00 -0.01 7 1 0.00 0.01 0.03 -0.04 -0.16 -0.05 -0.03 0.02 -0.07 8 6 0.02 0.01 0.01 0.01 -0.27 0.01 -0.01 0.00 -0.01 9 1 -0.01 0.01 -0.04 0.07 -0.23 -0.06 -0.03 0.00 -0.05 10 6 0.01 0.02 -0.01 0.13 -0.04 -0.09 -0.01 0.00 0.02 11 1 0.00 0.01 -0.03 -0.03 0.17 -0.04 0.03 0.01 0.07 12 6 0.05 -0.02 0.10 0.01 0.01 0.02 0.16 0.07 0.23 13 6 -0.13 0.29 0.03 -0.01 0.00 0.02 0.05 -0.11 -0.10 14 6 0.13 0.29 -0.03 -0.01 0.00 0.02 -0.05 -0.11 0.10 15 6 -0.04 -0.02 -0.10 0.00 -0.01 0.01 -0.16 0.08 -0.24 16 6 0.04 -0.29 -0.16 -0.04 -0.01 -0.08 0.11 -0.06 0.07 17 6 -0.05 -0.29 0.16 -0.05 0.01 -0.08 -0.11 -0.06 -0.06 18 1 -0.17 0.32 -0.10 -0.09 0.00 -0.12 -0.15 -0.11 -0.43 19 1 0.17 0.32 0.09 -0.08 0.00 -0.10 0.16 -0.11 0.43 20 1 0.02 -0.27 -0.17 -0.17 0.00 -0.17 0.27 -0.09 0.19 21 1 -0.02 -0.26 0.17 -0.19 0.00 -0.19 -0.27 -0.09 -0.19 22 8 0.15 -0.03 -0.06 0.00 -0.01 -0.01 0.03 0.10 0.06 23 8 -0.15 -0.02 0.06 0.00 0.01 -0.01 -0.03 0.10 -0.06 19 20 21 A A A Frequencies -- 750.0097 765.6189 843.6350 Red. masses -- 6.2614 5.4615 1.1548 Frc consts -- 2.0752 1.8862 0.4843 IR Inten -- 0.3777 2.8000 105.9076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.19 0.00 0.00 -0.05 0.00 -0.03 0.00 -0.02 2 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.03 0.00 0.15 3 1 0.00 -0.16 0.00 0.00 0.02 0.00 0.14 0.00 -0.10 4 6 -0.13 -0.16 0.15 -0.01 -0.02 0.03 0.00 0.00 0.03 5 1 0.15 -0.25 0.01 -0.03 -0.04 -0.07 0.31 0.00 0.31 6 6 -0.23 0.26 0.19 -0.03 0.03 0.02 -0.03 0.01 -0.06 7 1 -0.28 0.13 0.23 -0.06 0.02 -0.01 0.31 -0.06 0.40 8 6 0.13 -0.16 -0.15 0.01 -0.02 -0.03 0.00 0.00 0.02 9 1 -0.16 -0.25 -0.01 0.03 -0.04 0.07 0.33 0.00 0.33 10 6 0.23 0.26 -0.19 0.02 0.03 -0.02 -0.03 -0.01 -0.06 11 1 0.28 0.12 -0.23 0.06 0.02 0.01 0.32 0.05 0.40 12 6 -0.01 0.03 -0.02 0.08 -0.14 0.14 0.00 0.00 -0.01 13 6 0.01 -0.03 0.00 -0.10 0.16 0.03 -0.01 0.00 0.01 14 6 -0.01 -0.03 0.00 0.10 0.16 -0.03 -0.01 0.00 0.01 15 6 0.01 0.03 0.02 -0.08 -0.14 -0.14 0.00 0.00 -0.01 16 6 0.01 -0.02 -0.02 -0.03 0.20 0.18 0.00 -0.01 -0.02 17 6 -0.01 -0.02 0.03 0.04 0.20 -0.18 0.00 0.01 -0.02 18 1 0.02 -0.05 0.03 -0.17 0.23 -0.20 -0.02 0.01 -0.01 19 1 -0.02 -0.05 -0.03 0.17 0.23 0.21 -0.02 -0.01 -0.02 20 1 0.03 -0.03 0.00 0.19 0.25 0.26 -0.02 -0.01 -0.03 21 1 -0.02 -0.03 0.00 -0.19 0.25 -0.27 -0.02 0.01 -0.03 22 8 0.00 0.03 0.00 0.01 -0.18 0.04 0.00 0.00 0.00 23 8 0.00 0.03 0.00 -0.01 -0.18 -0.04 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 866.8656 870.6550 892.8063 Red. masses -- 2.1377 1.5724 1.2625 Frc consts -- 0.9465 0.7023 0.5929 IR Inten -- 53.9856 0.5093 18.1653 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.08 0.00 -0.01 -0.07 -0.02 -0.03 2 1 0.00 0.00 -0.07 0.02 0.00 0.24 0.03 -0.13 0.25 3 1 -0.02 0.00 0.02 0.17 0.00 -0.14 0.23 0.19 -0.19 4 6 -0.01 -0.02 0.00 0.00 0.05 -0.02 0.01 0.04 0.02 5 1 0.03 -0.01 0.06 -0.13 0.05 -0.15 -0.30 0.03 -0.31 6 6 0.01 0.01 0.01 0.00 -0.01 -0.03 0.03 0.01 0.04 7 1 -0.08 0.02 -0.10 0.07 -0.05 0.10 -0.21 -0.02 -0.21 8 6 -0.01 0.02 0.00 0.00 -0.05 -0.02 -0.01 -0.01 -0.02 9 1 0.02 0.01 0.06 -0.14 -0.05 -0.16 0.44 0.00 0.42 10 6 0.01 -0.01 0.01 0.00 0.01 -0.03 0.02 0.01 -0.01 11 1 -0.08 -0.02 -0.10 0.07 0.05 0.10 -0.03 0.01 -0.07 12 6 -0.04 0.05 -0.07 -0.02 -0.02 -0.02 0.01 0.02 0.02 13 6 -0.05 0.01 0.14 0.09 -0.01 0.00 -0.06 0.00 0.01 14 6 -0.05 -0.01 0.14 0.09 0.01 0.00 -0.01 -0.01 -0.02 15 6 -0.05 -0.05 -0.07 -0.02 0.02 -0.02 0.02 0.00 0.03 16 6 0.09 -0.03 -0.07 -0.05 0.03 0.06 0.00 -0.02 -0.01 17 6 0.08 0.03 -0.07 -0.05 -0.03 0.06 0.04 -0.02 -0.03 18 1 -0.37 0.05 -0.47 -0.08 -0.04 -0.23 0.01 -0.04 0.16 19 1 -0.37 -0.04 -0.46 -0.08 0.04 -0.23 0.08 -0.07 0.07 20 1 0.24 -0.08 0.08 0.37 -0.05 0.39 0.14 -0.15 0.17 21 1 0.24 0.08 0.08 0.38 0.05 0.40 0.02 -0.06 -0.07 22 8 0.01 -0.06 0.02 0.00 0.04 0.01 0.00 -0.01 -0.01 23 8 0.01 0.06 0.02 0.00 -0.04 0.01 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 893.5470 913.8955 931.3694 Red. masses -- 1.3920 1.5819 2.1051 Frc consts -- 0.6548 0.7784 1.0759 IR Inten -- 20.6905 21.8996 14.8166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 -0.04 0.04 0.00 0.04 0.00 -0.01 0.00 2 1 0.05 0.10 0.34 -0.03 0.00 -0.13 0.00 -0.17 0.00 3 1 0.30 -0.16 -0.25 -0.14 0.01 0.13 0.00 0.27 0.00 4 6 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 0.02 5 1 0.39 0.01 0.37 -0.30 0.02 -0.28 -0.16 0.00 -0.16 6 6 0.02 -0.01 -0.01 -0.05 -0.02 -0.04 0.02 0.00 0.03 7 1 -0.08 -0.01 -0.11 0.20 -0.03 0.25 -0.12 0.00 -0.12 8 6 0.01 -0.04 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.02 9 1 -0.20 -0.03 -0.23 -0.27 -0.02 -0.26 0.16 0.00 0.16 10 6 0.03 0.00 0.03 -0.05 0.02 -0.04 -0.02 0.00 -0.03 11 1 -0.22 0.02 -0.22 0.21 0.02 0.26 0.12 -0.01 0.12 12 6 0.03 0.01 0.04 0.04 0.03 0.05 -0.02 -0.04 -0.01 13 6 -0.03 0.01 -0.02 -0.08 0.01 0.00 0.12 0.03 -0.08 14 6 -0.07 0.00 0.00 -0.08 -0.01 0.00 -0.12 0.03 0.07 15 6 0.01 -0.03 0.03 0.04 -0.03 0.05 0.02 -0.04 0.02 16 6 0.05 0.02 -0.04 0.06 0.00 -0.04 0.13 0.02 -0.07 17 6 0.01 0.02 -0.02 0.06 -0.01 -0.04 -0.13 0.02 0.07 18 1 0.10 0.07 0.14 0.09 0.04 0.24 0.26 0.27 -0.10 19 1 0.04 0.03 0.21 0.09 -0.05 0.24 -0.26 0.27 0.10 20 1 0.06 0.02 -0.03 0.27 -0.11 0.18 0.12 0.30 -0.25 21 1 0.16 0.15 0.17 0.27 0.10 0.17 -0.12 0.30 0.25 22 8 -0.01 -0.03 0.00 -0.01 -0.04 -0.01 0.00 -0.04 0.00 23 8 -0.01 0.02 -0.01 -0.01 0.04 -0.01 0.00 -0.04 0.00 28 29 30 A A A Frequencies -- 960.6598 987.2342 999.5256 Red. masses -- 1.4803 1.2923 1.3849 Frc consts -- 0.8049 0.7421 0.8152 IR Inten -- 1.9015 0.3321 0.3293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.00 0.21 0.00 0.00 0.19 0.01 0.00 -0.33 -0.03 3 1 0.00 -0.33 0.00 0.01 -0.32 -0.01 -0.02 0.41 0.02 4 6 -0.01 0.00 -0.02 0.01 0.01 0.00 -0.02 0.00 -0.02 5 1 0.09 0.00 0.10 -0.03 0.01 -0.01 0.09 0.00 0.10 6 6 0.09 -0.01 0.11 -0.01 0.00 -0.02 0.01 0.00 0.03 7 1 -0.38 0.05 -0.48 0.04 0.00 0.03 -0.06 -0.01 -0.04 8 6 0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.01 9 1 -0.09 0.00 -0.09 0.01 0.01 -0.01 -0.05 -0.01 -0.04 10 6 -0.09 -0.01 -0.11 0.01 0.00 0.02 -0.01 0.00 -0.02 11 1 0.39 0.04 0.48 -0.04 0.00 -0.03 0.04 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.03 13 6 -0.01 0.00 0.01 -0.03 0.00 -0.10 -0.08 -0.01 -0.07 14 6 0.01 0.00 -0.01 0.03 0.00 0.10 0.08 -0.01 0.06 15 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.03 16 6 -0.02 0.00 0.00 -0.02 0.01 -0.03 0.01 0.00 0.04 17 6 0.02 0.00 0.00 0.02 0.01 0.04 -0.02 0.00 -0.05 18 1 -0.02 -0.02 0.01 0.28 0.05 0.38 0.16 -0.07 0.40 19 1 0.02 -0.02 -0.01 -0.28 0.05 -0.38 -0.15 -0.06 -0.39 20 1 -0.02 -0.01 0.01 0.35 -0.03 0.24 -0.29 0.03 -0.18 21 1 0.01 -0.01 -0.01 -0.36 -0.04 -0.26 0.33 0.05 0.23 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 1003.4647 1035.3907 1048.0394 Red. masses -- 1.4786 1.3296 1.4318 Frc consts -- 0.8772 0.8398 0.9266 IR Inten -- 21.1603 0.0275 11.4575 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.01 0.00 0.07 0.00 -0.05 0.00 0.13 2 1 -0.01 0.05 -0.30 0.00 0.66 0.01 -0.04 -0.01 0.11 3 1 -0.21 -0.06 0.17 0.00 -0.23 0.00 -0.04 0.00 0.09 4 6 -0.07 0.02 -0.04 0.04 -0.07 0.04 0.00 -0.07 -0.05 5 1 0.20 0.05 0.36 -0.20 -0.05 -0.16 0.45 -0.23 -0.31 6 6 0.02 0.01 0.03 0.00 0.01 -0.03 -0.01 0.04 0.01 7 1 -0.10 -0.01 -0.08 0.15 0.19 -0.06 0.11 0.26 -0.10 8 6 -0.07 -0.02 -0.05 -0.04 -0.07 -0.04 0.00 0.07 -0.04 9 1 0.22 -0.05 0.38 0.22 -0.04 0.14 0.44 0.23 -0.32 10 6 0.02 -0.01 0.03 0.00 0.01 0.03 -0.01 -0.04 0.01 11 1 -0.11 0.02 -0.09 -0.14 0.18 0.06 0.12 -0.27 -0.11 12 6 0.00 -0.01 0.04 0.02 0.00 0.01 -0.01 0.00 0.01 13 6 0.02 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.01 14 6 0.01 0.00 -0.03 0.01 0.00 0.01 0.01 0.00 -0.01 15 6 0.00 0.01 0.05 -0.02 0.00 -0.02 -0.01 0.00 0.01 16 6 -0.04 0.00 -0.04 0.03 -0.01 0.04 -0.01 0.00 -0.02 17 6 -0.04 0.01 -0.03 -0.03 -0.01 -0.04 -0.01 0.00 -0.02 18 1 0.03 -0.05 0.06 0.03 -0.01 0.06 -0.01 -0.03 0.01 19 1 0.04 0.06 0.10 -0.03 -0.01 -0.06 -0.01 0.03 0.01 20 1 0.28 -0.19 0.31 -0.25 0.08 -0.21 0.08 -0.08 0.10 21 1 0.21 0.18 0.27 0.24 0.07 0.20 0.06 0.07 0.09 22 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0549 1093.9452 1116.8885 Red. masses -- 1.4837 1.5234 1.0234 Frc consts -- 0.9879 1.0742 0.7521 IR Inten -- 12.9098 140.1716 0.0055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.02 0.00 0.01 0.00 0.02 0.00 2 1 0.00 0.14 0.00 0.00 0.00 -0.04 0.00 0.37 0.00 3 1 0.00 0.69 0.00 -0.04 0.00 0.04 0.00 0.27 0.00 4 6 -0.05 -0.10 -0.06 -0.02 0.01 -0.02 0.00 0.01 -0.01 5 1 0.00 -0.06 0.12 0.13 -0.02 0.01 0.40 -0.17 -0.38 6 6 0.02 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 7 1 0.16 0.31 -0.17 -0.03 -0.01 -0.02 -0.12 -0.21 0.07 8 6 0.05 -0.10 0.05 -0.02 -0.01 -0.02 0.00 0.01 0.01 9 1 0.00 -0.06 -0.12 0.12 0.02 0.01 -0.40 -0.16 0.38 10 6 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 11 1 -0.16 0.31 0.17 -0.03 0.01 -0.02 0.11 -0.21 -0.07 12 6 -0.01 0.00 -0.01 0.10 0.00 -0.05 0.00 0.00 0.01 13 6 0.01 0.00 0.01 -0.06 0.01 0.03 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 -0.06 -0.01 0.03 0.00 0.00 0.00 15 6 0.01 0.00 0.01 0.10 0.00 -0.05 0.00 0.00 -0.01 16 6 -0.03 0.01 -0.03 -0.06 0.03 0.03 -0.01 0.00 0.00 17 6 0.03 0.01 0.03 -0.06 -0.03 0.03 0.01 0.00 0.00 18 1 -0.01 0.00 -0.02 0.20 0.42 -0.10 0.01 0.00 0.01 19 1 0.01 0.00 0.02 0.19 -0.42 -0.10 -0.01 0.00 -0.01 20 1 0.20 -0.04 0.16 0.24 0.42 -0.06 0.02 0.00 0.01 21 1 -0.20 -0.03 -0.15 0.23 -0.42 -0.06 -0.02 0.00 -0.01 22 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1122.1883 1177.6906 1204.9595 Red. masses -- 1.0287 1.0277 2.4149 Frc consts -- 0.7633 0.8398 2.0658 IR Inten -- 1.3362 4.3529 0.5636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.07 0.00 0.00 0.01 0.00 0.03 0.00 3 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 5 1 -0.23 0.12 0.26 -0.02 -0.01 -0.02 0.01 0.00 -0.03 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.30 0.48 -0.20 0.00 -0.01 0.01 0.00 -0.02 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 9 1 -0.23 -0.12 0.26 -0.02 0.01 -0.02 -0.01 0.00 0.03 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.29 -0.48 -0.20 0.00 0.01 0.01 0.00 -0.02 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.19 0.01 -0.13 13 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.01 0.04 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 -0.01 -0.04 15 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.19 0.01 0.13 16 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.05 0.00 -0.05 17 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.05 0.01 0.05 18 1 0.02 0.03 -0.01 0.24 0.43 -0.15 -0.23 -0.33 0.12 19 1 0.02 -0.03 -0.01 0.24 -0.43 -0.15 0.23 -0.34 -0.12 20 1 0.01 0.01 0.00 -0.23 -0.41 0.13 0.32 0.38 -0.09 21 1 0.00 -0.01 0.00 -0.23 0.41 0.13 -0.32 0.38 0.09 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 1214.1586 1233.3679 1245.6324 Red. masses -- 2.6797 2.7346 1.3227 Frc consts -- 2.3275 2.4509 1.2091 IR Inten -- 1.3925 13.7087 0.2098 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.17 0.00 0.32 0.00 0.00 0.04 0.00 2 1 0.03 0.01 -0.31 0.00 -0.65 -0.01 0.00 -0.35 0.00 3 1 0.15 0.00 -0.15 0.00 -0.42 0.00 0.00 -0.24 0.00 4 6 -0.01 0.18 0.09 0.06 -0.12 -0.07 -0.05 0.04 0.07 5 1 0.25 0.02 -0.36 0.03 -0.11 -0.16 0.25 -0.11 -0.27 6 6 -0.07 0.09 0.05 -0.04 0.03 0.03 -0.03 -0.06 0.02 7 1 0.11 0.38 -0.04 -0.17 -0.20 0.11 0.24 0.40 -0.17 8 6 -0.01 -0.18 0.08 -0.06 -0.12 0.07 0.05 0.04 -0.07 9 1 0.26 -0.02 -0.36 -0.02 -0.11 0.15 -0.25 -0.11 0.27 10 6 -0.08 -0.09 0.05 0.04 0.03 -0.03 0.03 -0.06 -0.02 11 1 0.10 -0.37 -0.04 0.17 -0.21 -0.11 -0.24 0.40 0.17 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 -0.02 -0.02 0.04 0.03 0.01 -0.01 0.01 -0.01 21 1 -0.05 0.02 -0.02 -0.04 0.03 -0.01 0.01 0.01 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 43 44 45 A A A Frequencies -- 1277.5396 1291.2425 1303.9990 Red. masses -- 1.2431 1.9796 1.5940 Frc consts -- 1.1954 1.9447 1.5969 IR Inten -- 87.4754 2.2373 50.2246 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.10 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.26 0.00 0.69 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.57 0.00 0.32 0.00 0.02 0.00 0.00 0.01 0.00 4 6 -0.02 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.04 -0.06 -0.01 0.01 0.02 0.00 0.00 0.01 6 6 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.01 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.01 0.04 -0.06 0.01 0.01 -0.02 0.00 0.00 -0.01 10 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.07 0.00 0.04 0.00 0.01 -0.01 13 6 0.00 0.00 0.00 0.08 0.06 -0.05 -0.09 -0.08 0.05 14 6 0.00 0.00 0.00 -0.08 0.06 0.05 0.08 -0.08 -0.05 15 6 0.00 0.00 0.00 0.07 0.00 -0.04 0.00 0.01 0.01 16 6 -0.01 -0.02 -0.01 -0.10 -0.09 0.08 -0.06 -0.06 0.04 17 6 -0.01 0.02 -0.01 0.10 -0.09 -0.08 0.06 -0.06 -0.04 18 1 0.00 -0.01 0.01 -0.17 -0.34 0.10 0.25 0.48 -0.15 19 1 0.00 0.01 0.01 0.16 -0.34 -0.10 -0.24 0.48 0.15 20 1 0.03 0.01 0.00 0.19 0.49 -0.16 0.16 0.35 -0.11 21 1 0.03 -0.01 0.00 -0.20 0.49 0.16 -0.16 0.35 0.11 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 46 47 48 A A A Frequencies -- 1306.5181 1323.1501 1442.8416 Red. masses -- 3.1451 3.0517 4.8864 Frc consts -- 3.1631 3.1479 5.9934 IR Inten -- 41.8021 330.2210 0.3456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.03 2 1 -0.13 0.00 -0.34 -0.09 0.00 -0.20 0.04 0.00 0.12 3 1 0.27 0.00 -0.17 0.16 0.00 -0.09 -0.03 0.00 0.01 4 6 -0.06 -0.08 0.14 -0.06 -0.06 0.09 0.16 -0.02 -0.13 5 1 -0.17 -0.09 -0.08 -0.11 -0.08 -0.04 -0.28 0.20 0.22 6 6 0.10 0.12 -0.08 0.08 0.08 -0.06 -0.09 0.34 0.07 7 1 0.04 0.01 -0.05 0.02 -0.01 -0.04 -0.30 -0.05 0.23 8 6 -0.06 0.08 0.14 -0.06 0.06 0.09 0.16 0.02 -0.13 9 1 -0.16 0.09 -0.07 -0.10 0.08 -0.04 -0.28 -0.19 0.22 10 6 0.10 -0.12 -0.08 0.08 -0.08 -0.06 -0.09 -0.34 0.07 11 1 0.04 -0.01 -0.05 0.03 0.00 -0.04 -0.30 0.06 0.23 12 6 -0.10 -0.02 0.09 0.19 0.00 -0.11 0.01 0.00 0.00 13 6 0.04 -0.01 -0.03 -0.06 0.02 0.04 0.00 0.00 0.00 14 6 0.04 0.01 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 15 6 -0.10 0.02 0.09 0.19 0.00 -0.11 0.01 0.00 0.00 16 6 -0.02 -0.10 -0.06 -0.09 -0.01 0.03 -0.02 -0.03 0.00 17 6 -0.02 0.10 -0.06 -0.09 0.01 0.03 -0.02 0.03 0.00 18 1 0.17 0.21 -0.06 -0.24 -0.34 0.15 -0.01 -0.01 0.01 19 1 0.17 -0.22 -0.07 -0.23 0.34 0.15 -0.01 0.01 0.01 20 1 0.29 0.26 -0.07 -0.15 -0.32 0.18 0.04 0.00 0.02 21 1 0.30 -0.27 -0.07 -0.15 0.31 0.17 0.04 0.00 0.02 22 8 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1504.1336 1557.2478 1771.9721 Red. masses -- 6.2572 10.1827 12.5232 Frc consts -- 8.3408 14.5489 23.1674 IR Inten -- 15.2881 105.3128 815.2673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.35 0.00 -0.02 0.00 -0.06 0.00 0.00 0.00 3 1 0.00 -0.16 0.00 -0.03 0.00 0.02 0.00 0.01 0.00 4 6 -0.23 -0.09 0.20 -0.11 -0.06 0.04 -0.01 0.00 -0.01 5 1 -0.01 -0.19 -0.05 0.01 -0.05 0.09 0.03 -0.02 0.02 6 6 0.27 0.13 -0.21 0.08 0.16 -0.06 0.00 0.00 0.00 7 1 -0.07 -0.38 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 8 6 0.23 -0.09 -0.20 -0.11 0.06 0.04 0.01 0.00 0.01 9 1 0.01 -0.19 0.05 0.00 0.05 0.08 -0.03 -0.02 -0.02 10 6 -0.28 0.12 0.21 0.08 -0.17 -0.06 0.00 0.00 0.00 11 1 0.06 -0.38 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 12 6 -0.01 0.00 0.00 -0.08 0.02 0.03 -0.02 0.58 0.02 13 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.04 0.01 14 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.03 -0.01 15 6 0.01 0.00 0.00 -0.08 -0.02 0.03 0.02 0.56 -0.02 16 6 -0.01 0.01 -0.01 0.12 0.58 -0.03 -0.01 -0.04 0.02 17 6 0.01 0.01 0.01 0.12 -0.58 -0.03 0.01 -0.04 -0.02 18 1 0.00 0.00 0.00 0.04 0.08 -0.03 0.08 0.08 -0.05 19 1 0.00 0.00 0.00 0.04 -0.08 -0.03 -0.08 0.08 0.05 20 1 -0.02 -0.02 0.00 -0.24 0.04 0.07 0.04 0.07 -0.07 21 1 0.02 -0.02 0.00 -0.23 -0.04 0.08 -0.04 0.07 0.07 22 8 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.37 0.01 23 8 0.00 0.00 0.00 -0.01 0.04 0.01 0.01 -0.39 -0.01 52 53 54 A A A Frequencies -- 1783.9218 1798.0134 2665.6371 Red. masses -- 11.9886 10.3129 1.0822 Frc consts -- 22.4786 19.6434 4.5307 IR Inten -- 50.5175 27.7253 81.6074 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 -0.07 0.00 -0.04 2 1 0.01 0.00 0.03 0.01 0.00 0.02 0.52 0.00 -0.20 3 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.41 0.00 0.72 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 6 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.51 0.01 -0.03 0.18 0.02 0.00 0.00 0.00 13 6 -0.04 -0.27 0.03 0.05 0.59 -0.03 0.00 0.00 0.00 14 6 -0.04 0.27 0.03 0.04 -0.59 -0.03 0.00 0.00 0.00 15 6 -0.01 -0.54 0.01 -0.03 -0.18 0.02 0.00 0.00 0.00 16 6 0.02 0.00 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 17 6 0.02 0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.15 0.03 -0.09 -0.22 0.15 0.13 0.01 0.00 0.00 19 1 0.15 -0.03 -0.09 -0.22 -0.15 0.13 0.01 0.00 0.00 20 1 -0.03 -0.08 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 21 1 -0.02 0.08 0.03 0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.01 0.34 -0.01 -0.01 0.16 0.00 0.00 0.00 0.00 23 8 0.01 -0.32 -0.01 -0.01 -0.16 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2727.8815 2731.0166 2736.2232 Red. masses -- 1.0704 1.0700 1.0725 Frc consts -- 4.6928 4.7019 4.7310 IR Inten -- 47.1942 85.5061 178.2276 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 -0.06 0.01 0.00 0.01 0.00 0.02 0.07 -0.02 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 0.00 0.00 0.00 -0.02 0.02 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 1 0.01 -0.05 -0.01 0.00 0.01 0.00 0.02 -0.08 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.04 0.03 -0.02 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 0.03 -0.03 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 17 6 -0.02 -0.03 0.03 0.00 0.00 0.00 -0.03 -0.03 0.04 18 1 -0.02 0.01 0.01 0.51 -0.39 -0.30 0.07 -0.05 -0.04 19 1 0.01 0.01 -0.01 -0.51 -0.39 0.30 0.07 0.05 -0.04 20 1 -0.35 0.37 0.53 -0.01 0.01 0.02 0.32 -0.33 -0.47 21 1 0.32 0.33 -0.48 0.01 0.01 -0.02 0.35 0.36 -0.52 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 -- 2745.1497 2746.6632 2751.0409 Red. masses -- 1.0794 1.0764 1.0558 Frc consts -- 4.7926 4.7845 4.7078 IR Inten -- 176.6529 127.8114 40.1465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.00 -0.22 3 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.30 0.00 -0.45 4 6 0.00 0.01 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 5 1 -0.02 -0.07 0.02 0.16 0.68 -0.16 -0.05 -0.22 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.01 0.04 -0.04 -0.04 0.01 0.00 -0.01 8 6 0.00 -0.01 0.00 0.01 -0.05 -0.01 0.00 -0.02 0.00 9 1 -0.02 0.07 0.01 -0.15 0.65 0.15 -0.05 0.24 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 -0.01 -0.04 -0.03 0.03 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.03 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.50 -0.38 -0.29 -0.01 0.01 0.00 -0.02 0.02 0.01 19 1 0.50 0.38 -0.29 0.01 0.01 -0.01 -0.02 -0.02 0.01 20 1 -0.04 0.04 0.06 -0.03 0.03 0.04 0.00 0.00 0.00 21 1 -0.04 -0.05 0.06 0.03 0.03 -0.04 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 61 62 63 A A A Frequencies -- 2752.0762 2773.1107 2782.8282 Red. masses -- 1.0748 1.0751 1.0849 Frc consts -- 4.7963 4.8710 4.9500 IR Inten -- 68.8694 91.9035 158.6307 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 -0.27 0.00 0.08 0.00 0.00 0.00 -0.07 0.00 0.02 3 1 0.10 0.00 0.15 0.00 0.00 0.00 0.03 0.00 0.04 4 6 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.14 -0.59 0.14 0.01 0.06 -0.01 -0.03 -0.13 0.03 6 6 0.01 0.00 -0.01 0.03 -0.03 -0.03 -0.04 0.03 0.03 7 1 -0.10 0.09 0.09 -0.43 0.41 0.38 0.41 -0.40 -0.37 8 6 0.01 -0.05 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 -0.15 0.62 0.14 -0.01 0.06 0.01 -0.03 0.13 0.03 10 6 0.01 0.00 -0.01 -0.03 -0.03 0.03 -0.04 -0.03 0.03 11 1 -0.10 -0.09 0.09 0.43 0.40 -0.38 0.42 0.40 -0.37 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 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 -0.03 0.03 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 19 1 -0.03 -0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 20 1 0.04 -0.04 -0.06 0.00 0.00 0.00 0.02 -0.03 -0.04 21 1 0.04 0.04 -0.06 0.00 0.00 0.00 0.02 0.03 -0.04 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 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: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1588.802891911.508052944.85384 X 0.99985 -0.00055 -0.01724 Y 0.00055 1.00000 0.00009 Z 0.01724 -0.00010 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05452 0.04531 0.02941 Rotational constants (GHZ): 1.13591 0.94415 0.61285 1 imaginary frequencies ignored. Zero-point vibrational energy 444694.4 (Joules/Mol) 106.28451 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.90 111.48 158.76 204.67 227.90 (Kelvin) 363.41 366.15 574.04 608.74 626.27 639.16 674.73 731.84 810.28 860.91 1033.67 1046.34 1079.10 1101.55 1213.80 1247.22 1252.68 1284.55 1285.61 1314.89 1340.03 1382.17 1420.41 1438.09 1443.76 1489.69 1507.89 1529.50 1573.94 1606.95 1614.58 1694.43 1733.67 1746.90 1774.54 1792.18 1838.09 1857.81 1876.16 1879.79 1903.72 2075.92 2164.11 2240.53 2549.47 2566.66 2586.94 3835.25 3924.81 3929.32 3936.81 3949.65 3951.83 3958.13 3959.62 3989.88 4003.86 Zero-point correction= 0.169375 (Hartree/Particle) Thermal correction to Energy= 0.179981 Thermal correction to Enthalpy= 0.180925 Thermal correction to Gibbs Free Energy= 0.132680 Sum of electronic and zero-point Energies= 0.217903 Sum of electronic and thermal Energies= 0.228508 Sum of electronic and thermal Enthalpies= 0.229453 Sum of electronic and thermal Free Energies= 0.181208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.940 41.550 101.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.571 Vibrational 111.162 35.588 29.599 Vibration 1 0.596 1.974 4.514 Vibration 2 0.599 1.964 3.954 Vibration 3 0.606 1.941 3.263 Vibration 4 0.616 1.911 2.773 Vibration 5 0.621 1.893 2.569 Vibration 6 0.664 1.758 1.712 Vibration 7 0.665 1.755 1.699 Vibration 8 0.765 1.472 0.966 Vibration 9 0.785 1.420 0.882 Vibration 10 0.796 1.393 0.842 Vibration 11 0.804 1.374 0.813 Vibration 12 0.826 1.319 0.740 Vibration 13 0.864 1.231 0.637 Vibration 14 0.919 1.111 0.518 Vibration 15 0.956 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.936441D-61 -61.028520 -140.523359 Total V=0 0.755919D+17 16.878475 38.864126 Vib (Bot) 0.969048D-75 -75.013655 -172.725323 Vib (Bot) 1 0.354212D+01 0.549263 1.264725 Vib (Bot) 2 0.265887D+01 0.424697 0.977901 Vib (Bot) 3 0.185599D+01 0.268576 0.618419 Vib (Bot) 4 0.142849D+01 0.154878 0.356619 Vib (Bot) 5 0.127694D+01 0.106171 0.244469 Vib (Bot) 6 0.771758D+00 -0.112519 -0.259084 Vib (Bot) 7 0.765280D+00 -0.116180 -0.267514 Vib (Bot) 8 0.447065D+00 -0.349629 -0.805051 Vib (Bot) 9 0.414023D+00 -0.382975 -0.881833 Vib (Bot) 10 0.398639D+00 -0.399420 -0.919699 Vib (Bot) 11 0.387826D+00 -0.411363 -0.947198 Vib (Bot) 12 0.359992D+00 -0.443707 -1.021674 Vib (Bot) 13 0.320622D+00 -0.494007 -1.137493 Vib (Bot) 14 0.275124D+00 -0.560472 -1.290533 Vib (Bot) 15 0.249969D+00 -0.602114 -1.386419 Vib (V=0) 0.782240D+03 2.893340 6.662162 Vib (V=0) 1 0.407723D+01 0.610366 1.405419 Vib (V=0) 2 0.320547D+01 0.505892 1.164860 Vib (V=0) 3 0.242216D+01 0.384203 0.884660 Vib (V=0) 4 0.201347D+01 0.303945 0.699859 Vib (V=0) 5 0.187134D+01 0.272153 0.626657 Vib (V=0) 6 0.141957D+01 0.152157 0.350355 Vib (V=0) 7 0.141414D+01 0.150493 0.346522 Vib (V=0) 8 0.117072D+01 0.068454 0.157620 Vib (V=0) 9 0.114917D+01 0.060382 0.139036 Vib (V=0) 10 0.113946D+01 0.056700 0.130557 Vib (V=0) 11 0.113278D+01 0.054145 0.124674 Vib (V=0) 12 0.111611D+01 0.047708 0.109851 Vib (V=0) 13 0.109397D+01 0.039005 0.089812 Vib (V=0) 14 0.107070D+01 0.029666 0.068308 Vib (V=0) 15 0.105900D+01 0.024897 0.057328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.107054D+07 6.029601 13.883670 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003578 0.000006484 0.000011620 2 1 0.000006835 -0.000000199 -0.000015986 3 1 0.000015655 -0.000000801 0.000010974 4 6 0.000047216 0.000035963 0.000084948 5 1 0.000017141 -0.000002774 -0.000011516 6 6 -0.000075124 -0.000064050 -0.000080496 7 1 -0.000005513 -0.000001524 0.000001940 8 6 0.000133763 -0.000031393 0.000034698 9 1 -0.000000626 -0.000005612 0.000004728 10 6 -0.000096725 0.000071900 -0.000103514 11 1 -0.000005864 0.000000855 0.000002110 12 6 0.000016193 -0.000008470 0.000014776 13 6 -0.000007441 0.000004199 0.000007020 14 6 -0.000006730 -0.000006761 0.000008104 15 6 -0.000017371 -0.000011049 0.000002532 16 6 0.000060177 0.000146579 -0.000032541 17 6 -0.000020882 -0.000138675 0.000021740 18 1 0.000001419 0.000000787 -0.000003382 19 1 0.000001717 -0.000000864 -0.000003382 20 1 -0.000029471 0.000005766 0.000030143 21 1 -0.000028634 -0.000009908 0.000015013 22 8 -0.000000091 0.000005079 0.000000514 23 8 -0.000002065 0.000004468 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146579 RMS 0.000042445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000145228 RMS 0.000019829 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08156 0.00143 0.00186 0.00360 0.00667 Eigenvalues --- 0.01044 0.01086 0.01478 0.01537 0.01619 Eigenvalues --- 0.02039 0.02154 0.02453 0.02710 0.02915 Eigenvalues --- 0.03004 0.03066 0.03223 0.03330 0.03653 Eigenvalues --- 0.03885 0.04239 0.04715 0.04760 0.04969 Eigenvalues --- 0.05508 0.06593 0.06757 0.07313 0.07561 Eigenvalues --- 0.09194 0.09443 0.10179 0.10319 0.11854 Eigenvalues --- 0.13102 0.13259 0.13718 0.14578 0.16786 Eigenvalues --- 0.22674 0.24844 0.25335 0.25354 0.25922 Eigenvalues --- 0.26273 0.26756 0.26974 0.27061 0.27615 Eigenvalues --- 0.29177 0.30720 0.31825 0.33438 0.35014 Eigenvalues --- 0.36512 0.39123 0.40497 0.46520 0.57533 Eigenvalues --- 0.71493 0.87369 0.87623 Eigenvectors required to have negative eigenvalues: R7 R12 R23 R6 R11 1 -0.59655 -0.59340 0.16277 0.15544 0.15451 R9 D84 D82 D17 D8 1 -0.15316 -0.11304 0.11273 -0.10678 0.10666 Angle between quadratic step and forces= 79.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131313 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 0.00000 0.00000 0.00005 0.00005 2.07562 R2 2.10162 0.00000 0.00000 -0.00004 -0.00004 2.10158 R3 2.87276 0.00001 0.00000 -0.00050 -0.00049 2.87227 R4 2.87188 0.00002 0.00000 0.00039 0.00039 2.87227 R5 2.03770 0.00000 0.00000 -0.00017 -0.00017 2.03753 R6 2.66399 0.00012 0.00000 -0.00030 -0.00030 2.66369 R7 4.03447 -0.00002 0.00000 0.00885 0.00885 4.04332 R8 2.03425 0.00000 0.00000 0.00001 0.00001 2.03426 R9 2.66671 -0.00003 0.00000 -0.00011 -0.00011 2.66660 R10 2.03739 0.00001 0.00000 0.00014 0.00014 2.03753 R11 2.66293 0.00015 0.00000 0.00076 0.00076 2.66369 R12 4.05169 -0.00006 0.00000 -0.00837 -0.00837 4.04332 R13 2.03428 0.00000 0.00000 -0.00003 -0.00003 2.03426 R14 2.83790 0.00000 0.00000 -0.00024 -0.00024 2.83766 R15 2.80953 0.00001 0.00000 0.00090 0.00090 2.81043 R16 2.29476 0.00000 0.00000 -0.00010 -0.00010 2.29466 R17 2.51931 0.00000 0.00000 -0.00001 -0.00001 2.51930 R18 2.06532 0.00000 0.00000 0.00001 0.00001 2.06533 R19 2.83743 0.00001 0.00000 0.00023 0.00023 2.83766 R20 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R21 2.81141 -0.00002 0.00000 -0.00098 -0.00098 2.81043 R22 2.29455 0.00001 0.00000 0.00011 0.00011 2.29466 R23 2.63894 0.00012 0.00000 0.00020 0.00020 2.63914 R24 2.06642 -0.00001 0.00000 -0.00030 -0.00030 2.06613 R25 2.06590 0.00001 0.00000 0.00022 0.00022 2.06613 A1 1.84096 0.00000 0.00000 -0.00010 -0.00010 1.84086 A2 2.02264 0.00000 0.00000 -0.00019 -0.00019 2.02245 A3 2.02257 -0.00001 0.00000 -0.00012 -0.00012 2.02245 A4 1.92301 0.00000 0.00000 0.00036 0.00036 1.92337 A5 1.92330 0.00000 0.00000 0.00006 0.00006 1.92337 A6 1.73135 0.00001 0.00000 0.00003 0.00004 1.73139 A7 2.14012 0.00000 0.00000 0.00049 0.00049 2.14061 A8 1.86963 0.00000 0.00000 0.00056 0.00055 1.87018 A9 1.61155 0.00000 0.00000 -0.00231 -0.00231 1.60925 A10 2.20441 0.00000 0.00000 0.00072 0.00072 2.20513 A11 1.76535 -0.00001 0.00000 -0.00072 -0.00072 1.76463 A12 1.66400 0.00000 0.00000 -0.00159 -0.00159 1.66241 A13 2.19218 0.00000 0.00000 0.00008 0.00008 2.19226 A14 1.89724 0.00000 0.00000 -0.00005 -0.00005 1.89719 A15 2.18946 0.00000 0.00000 0.00001 0.00001 2.18947 A16 2.14101 0.00000 0.00000 -0.00039 -0.00040 2.14061 A17 1.87057 0.00000 0.00000 -0.00038 -0.00038 1.87018 A18 1.60715 0.00001 0.00000 0.00209 0.00209 1.60924 A19 2.20585 0.00000 0.00000 -0.00071 -0.00072 2.20513 A20 1.76418 -0.00001 0.00000 0.00045 0.00045 1.76463 A21 1.66094 0.00000 0.00000 0.00147 0.00147 1.66241 A22 1.89716 -0.00001 0.00000 0.00003 0.00003 1.89719 A23 2.18936 0.00000 0.00000 0.00011 0.00011 2.18947 A24 2.19240 0.00001 0.00000 -0.00015 -0.00015 2.19226 A25 2.03844 -0.00001 0.00000 0.00012 0.00012 2.03856 A26 2.10274 0.00000 0.00000 0.00029 0.00029 2.10303 A27 2.14195 0.00000 0.00000 -0.00041 -0.00041 2.14154 A28 2.13167 0.00001 0.00000 0.00003 0.00002 2.13169 A29 2.00153 -0.00001 0.00000 -0.00001 -0.00001 2.00152 A30 2.14998 -0.00001 0.00000 -0.00002 -0.00002 2.14996 A31 2.13169 0.00001 0.00000 0.00000 0.00000 2.13169 A32 2.14997 -0.00001 0.00000 0.00000 0.00000 2.14996 A33 2.00152 -0.00001 0.00000 0.00000 0.00000 2.00152 A34 2.03866 0.00000 0.00000 -0.00010 -0.00010 2.03856 A35 2.10332 0.00000 0.00000 -0.00029 -0.00029 2.10303 A36 2.14116 0.00000 0.00000 0.00039 0.00039 2.14154 A37 1.67335 0.00001 0.00000 -0.00109 -0.00108 1.67227 A38 1.78851 -0.00001 0.00000 -0.00141 -0.00141 1.78710 A39 1.61275 -0.00001 0.00000 -0.00202 -0.00202 1.61073 A40 2.11207 -0.00001 0.00000 0.00065 0.00064 2.11271 A41 1.99765 0.00001 0.00000 0.00077 0.00076 1.99841 A42 2.09550 0.00001 0.00000 0.00047 0.00047 2.09597 A43 1.67123 0.00001 0.00000 0.00104 0.00104 1.67227 A44 1.78577 0.00000 0.00000 0.00134 0.00133 1.78710 A45 1.60992 -0.00001 0.00000 0.00080 0.00080 1.61073 A46 2.11340 -0.00001 0.00000 -0.00069 -0.00069 2.11271 A47 1.99880 0.00001 0.00000 -0.00039 -0.00039 1.99841 A48 2.09620 0.00001 0.00000 -0.00023 -0.00023 2.09597 D1 -0.83847 0.00000 0.00000 0.00392 0.00392 -0.83456 D2 2.67207 -0.00001 0.00000 -0.00075 -0.00075 2.67132 D3 0.99102 -0.00001 0.00000 0.00160 0.00160 0.99263 D4 1.24951 0.00000 0.00000 0.00393 0.00393 1.25344 D5 -1.52312 -0.00001 0.00000 -0.00074 -0.00074 -1.52386 D6 3.07901 -0.00001 0.00000 0.00162 0.00162 3.08063 D7 -3.01600 0.00001 0.00000 0.00414 0.00414 -3.01186 D8 0.49454 -0.00001 0.00000 -0.00053 -0.00053 0.49402 D9 -1.18651 -0.00001 0.00000 0.00183 0.00183 -1.18468 D10 0.83019 0.00000 0.00000 0.00436 0.00436 0.83455 D11 -2.67164 0.00001 0.00000 0.00032 0.00032 -2.67132 D12 -0.99511 0.00001 0.00000 0.00249 0.00249 -0.99263 D13 -1.25797 0.00001 0.00000 0.00452 0.00452 -1.25345 D14 1.52338 0.00001 0.00000 0.00048 0.00048 1.52386 D15 -3.08328 0.00001 0.00000 0.00265 0.00265 -3.08063 D16 3.00777 0.00000 0.00000 0.00408 0.00408 3.01186 D17 -0.49406 0.00001 0.00000 0.00004 0.00004 -0.49402 D18 1.18247 0.00001 0.00000 0.00221 0.00221 1.18467 D19 2.90545 0.00000 0.00000 0.00064 0.00064 2.90609 D20 -0.33148 0.00001 0.00000 0.00106 0.00106 -0.33042 D21 0.15032 -0.00001 0.00000 -0.00419 -0.00419 0.14613 D22 -3.08661 -0.00001 0.00000 -0.00377 -0.00377 -3.09038 D23 -1.73526 0.00000 0.00000 -0.00223 -0.00223 -1.73749 D24 1.31099 0.00001 0.00000 -0.00181 -0.00181 1.30918 D25 -1.49437 0.00001 0.00000 -0.00058 -0.00058 -1.49495 D26 0.66267 0.00000 0.00000 -0.00064 -0.00064 0.66203 D27 2.78360 0.00000 0.00000 -0.00098 -0.00098 2.78262 D28 0.66831 0.00000 0.00000 -0.00081 -0.00081 0.66750 D29 2.82535 -0.00001 0.00000 -0.00087 -0.00087 2.82448 D30 -1.33690 0.00000 0.00000 -0.00121 -0.00121 -1.33812 D31 2.91359 0.00000 0.00000 -0.00077 -0.00077 2.91282 D32 -1.21255 -0.00001 0.00000 -0.00083 -0.00083 -1.21338 D33 0.90838 0.00000 0.00000 -0.00117 -0.00117 0.90721 D34 0.00122 0.00000 0.00000 -0.00122 -0.00122 0.00000 D35 -3.04571 -0.00001 0.00000 -0.00116 -0.00116 -3.04686 D36 3.04765 0.00000 0.00000 -0.00079 -0.00079 3.04686 D37 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D38 0.32974 -0.00001 0.00000 0.00068 0.00068 0.33042 D39 -2.90673 0.00000 0.00000 0.00064 0.00064 -2.90609 D40 3.09384 0.00000 0.00000 -0.00346 -0.00346 3.09038 D41 -0.14262 0.00000 0.00000 -0.00351 -0.00350 -0.14613 D42 -1.30724 -0.00001 0.00000 -0.00194 -0.00194 -1.30918 D43 1.73948 -0.00001 0.00000 -0.00198 -0.00198 1.73749 D44 1.49568 -0.00001 0.00000 -0.00073 -0.00073 1.49495 D45 -0.66133 0.00000 0.00000 -0.00070 -0.00071 -0.66203 D46 -2.78169 0.00000 0.00000 -0.00093 -0.00093 -2.78262 D47 -0.66655 -0.00001 0.00000 -0.00095 -0.00095 -0.66750 D48 -2.82356 0.00001 0.00000 -0.00092 -0.00092 -2.82448 D49 1.33926 0.00000 0.00000 -0.00115 -0.00115 1.33812 D50 -2.91203 -0.00001 0.00000 -0.00080 -0.00080 -2.91282 D51 1.21415 0.00000 0.00000 -0.00077 -0.00077 1.21338 D52 -0.90622 0.00000 0.00000 -0.00099 -0.00099 -0.90721 D53 0.02340 0.00000 0.00000 -0.00080 -0.00080 0.02261 D54 -3.11310 0.00000 0.00000 -0.00069 -0.00069 -3.11380 D55 -3.12912 0.00001 0.00000 -0.00075 -0.00075 -3.12987 D56 0.01756 0.00000 0.00000 -0.00065 -0.00065 0.01691 D57 -1.91196 0.00000 0.00000 0.00035 0.00035 -1.91161 D58 -0.02478 0.00000 0.00000 0.00244 0.00244 -0.02234 D59 2.71112 0.00001 0.00000 -0.00097 -0.00097 2.71015 D60 1.24083 0.00000 0.00000 0.00029 0.00029 1.24113 D61 3.12800 0.00000 0.00000 0.00239 0.00239 3.13039 D62 -0.41927 0.00001 0.00000 -0.00103 -0.00103 -0.42030 D63 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D64 -3.13606 0.00000 0.00000 0.00010 0.00010 -3.13596 D65 3.13609 0.00000 0.00000 -0.00013 -0.00013 3.13596 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D67 -0.02195 0.00000 0.00000 -0.00065 -0.00065 -0.02261 D68 3.13060 -0.00001 0.00000 -0.00073 -0.00073 3.12987 D69 3.11456 0.00000 0.00000 -0.00076 -0.00076 3.11380 D70 -0.01607 -0.00001 0.00000 -0.00084 -0.00084 -0.01691 D71 1.91154 -0.00001 0.00000 0.00007 0.00007 1.91161 D72 0.02005 0.00001 0.00000 0.00230 0.00230 0.02235 D73 -2.70759 -0.00002 0.00000 -0.00256 -0.00256 -2.71015 D74 -1.24127 -0.00001 0.00000 0.00014 0.00014 -1.24113 D75 -3.13276 0.00001 0.00000 0.00237 0.00237 -3.13039 D76 0.42279 -0.00001 0.00000 -0.00249 -0.00249 0.42030 D77 -0.00072 0.00000 0.00000 0.00072 0.00072 0.00000 D78 -1.82575 0.00000 0.00000 -0.00120 -0.00119 -1.82694 D79 1.74382 -0.00001 0.00000 0.00245 0.00245 1.74627 D80 1.82826 0.00000 0.00000 -0.00132 -0.00132 1.82694 D81 0.00324 0.00000 0.00000 -0.00324 -0.00324 0.00000 D82 -2.71038 -0.00002 0.00000 0.00041 0.00041 -2.70998 D83 -1.75015 0.00002 0.00000 0.00388 0.00388 -1.74627 D84 2.70801 0.00002 0.00000 0.00196 0.00196 2.70997 D85 -0.00561 0.00000 0.00000 0.00560 0.00560 0.00000 Item Value Threshold Converged? 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SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 16 12:25:58 2016.