Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7180. 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 14-Nov-2016 ****************************************** %chk=H:\Transition State-Computational Lab-Y3\Exercice 2_ 2nd Try out\Exo_PM6_TS .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 C 1 B7 4 A6 6 D5 0 H 8 B8 1 A7 4 D6 0 C 8 B9 1 A8 4 D7 0 H 10 B10 8 A9 1 D8 0 C 8 B11 1 A10 4 D9 0 C 12 B12 8 A11 1 D10 0 C 13 B13 12 A12 8 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 13 B17 12 A16 8 D15 0 H 14 B18 13 A17 12 D16 0 H 16 B19 15 A18 14 D17 0 H 17 B20 16 A19 15 D18 0 O 15 B21 14 A20 13 D19 0 O 12 B22 8 A21 1 D20 0 Variables: B1 1.09732 B2 1.1132 B3 1.51932 B4 1.07802 B5 1.38727 B6 1.07599 B7 1.51872 B8 1.07779 B9 1.38661 B10 1.07602 B11 2.76421 B12 1.50205 B13 1.33322 B14 1.50174 B15 1.49114 B16 1.37461 B17 1.09287 B18 1.09289 B19 1.09324 B20 1.09293 B21 1.21308 B22 1.21319 A1 105.27228 A2 116.12579 A3 122.40417 A4 107.91949 A5 126.64896 A6 99.8201 A7 122.44863 A8 107.99085 A9 126.66489 A10 87.79552 A11 121.51772 A12 121.99966 A13 122.01 A14 116.57768 A15 121.28366 A16 114.74848 A17 123.24726 A18 114.67165 A19 121.34263 A20 120.72863 A21 95.65637 D1 121.53991 D2 -46.18977 D3 150.45269 D4 168.95101 D5 24.80801 D6 171.18307 D7 -24.74991 D8 -169.06572 D9 101.97421 D10 7.16253 D11 -57.79656 D12 -0.03359 D13 -3.25699 D14 3.1165 D15 122.29858 D16 -179.90992 D17 -158.36212 D18 -160.78392 D19 177.86973 D20 138.64415 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.097324 3 1 0 1.073886 0.000000 -0.293224 4 6 0 -0.713547 -1.162585 -0.669024 5 1 0 -0.570215 -2.184674 -0.357707 6 6 0 -1.204282 -0.717747 -1.887962 7 1 0 -1.611310 -1.325709 -2.676931 8 6 0 -0.713926 1.161621 -0.668914 9 1 0 -0.579589 2.182884 -0.351729 10 6 0 -1.205973 0.717755 -1.886929 11 1 0 -1.615251 1.325859 -2.674659 12 6 0 -2.191990 1.449062 1.649182 13 6 0 -1.878233 0.653778 2.884180 14 6 0 -1.869782 -0.679410 2.882775 15 6 0 -2.174075 -1.476078 1.646667 16 6 0 -2.561349 -0.701890 0.432516 17 6 0 -2.572011 0.672671 0.435746 18 1 0 -1.662137 1.253467 3.771899 19 1 0 -1.645869 -1.278118 3.769241 20 1 0 -3.121081 -1.272562 -0.313274 21 1 0 -3.133279 1.238587 -0.312064 22 8 0 -2.122295 -2.687956 1.661918 23 8 0 -2.152290 2.661473 1.666744 --------------------------------------------------------------------- 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 3.805863 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 3.497200 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 5.349514 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 -0.957698 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) 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 434.4521210107 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) = 0.461243835058E-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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.311591 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.839758 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.822687 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.084634 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842866 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169178 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 0.844284 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.081836 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842972 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.171565 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.843993 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.479872 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 4.239831 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.241040 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.480670 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.251806 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.258876 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.816389 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 0.816280 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= 4.344521210107D+02 E-N=-7.833668818355D+02 KE=-4.141816252836D+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 -0.000010790 -0.000013643 -0.000029350 2 1 0.000031489 0.000027727 0.000019856 3 1 -0.000003130 0.000001139 0.000005168 4 6 0.013707617 -0.003428954 -0.008156694 5 1 -0.000003494 -0.000008622 0.000001275 6 6 -0.000001897 0.000036829 -0.000047773 7 1 0.000012436 -0.000007839 0.000030898 8 6 0.013199936 0.003471355 -0.007833967 9 1 -0.000005621 0.000005705 0.000003527 10 6 -0.000008804 -0.000034569 -0.000032178 11 1 0.000008814 0.000004946 0.000037762 12 6 0.000004322 -0.000012810 -0.000012950 13 6 -0.000006524 0.000008398 -0.000010783 14 6 -0.000025807 -0.000023749 -0.000007637 15 6 -0.000005344 0.000002779 0.000002840 16 6 -0.013627349 0.003478279 0.008193742 17 6 -0.013158630 -0.003506744 0.007884329 18 1 0.000010778 -0.000002409 0.000000764 19 1 0.000000868 0.000001022 0.000001293 20 1 -0.000056091 -0.000042291 -0.000022615 21 1 -0.000054218 0.000035710 -0.000024677 22 8 -0.000004195 -0.000005162 -0.000001198 23 8 -0.000004367 0.000012902 -0.000001630 ------------------------------------------------------------------- Cartesian Forces: Max 0.013707617 RMS 0.003856901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016053800 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=8.077938386D-03 Lambda=-2.57124446D-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)= 0.00110274 Iteration 2 RMS(Cart)= 0.00097129 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 -0.00026 -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 2.17130 -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 0.093325 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 0.008135 0.000308 0.002245 2 1 0 0.049385 0.000719 1.099871 3 1 0 1.067807 0.000795 -0.335112 4 6 0 -0.744188 -1.156961 -0.636179 5 1 0 -0.580026 -2.184288 -0.351248 6 6 0 -1.201542 -0.705664 -1.890244 7 1 0 -1.582704 -1.331110 -2.679389 8 6 0 -0.745831 1.155329 -0.636409 9 1 0 -0.593954 2.182246 -0.344308 10 6 0 -1.204005 0.704581 -1.889337 11 1 0 -1.588402 1.329609 -2.677281 12 6 0 -2.191759 1.451320 1.642626 13 6 0 -1.874864 0.653396 2.874779 14 6 0 -1.867289 -0.679410 2.873361 15 6 0 -2.175113 -1.478120 1.639932 16 6 0 -2.521337 -0.711992 0.412402 17 6 0 -2.532034 0.684231 0.416077 18 1 0 -1.658914 1.252192 3.763157 19 1 0 -1.644491 -1.277577 3.760488 20 1 0 -3.152592 -1.259034 -0.293588 21 1 0 -3.163725 1.226379 -0.292589 22 8 0 -2.149837 -2.691854 1.670427 23 8 0 -2.177314 2.665332 1.676095 --------------------------------------------------------------------- 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 -1.146617 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 435.0189418850 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.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) = 0.484267349566E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 0.001559907 0.000007902 0.000531848 2 1 -0.000230136 -0.000002719 -0.000101962 3 1 0.000137636 0.000003956 0.000225792 4 6 -0.001458261 -0.001232284 0.006067691 5 1 0.000255503 -0.000207233 0.000024259 6 6 -0.002290667 0.003999023 -0.004928718 7 1 0.000207936 0.000074012 -0.000196781 8 6 -0.001522384 0.001188835 0.006126075 9 1 0.000287485 0.000212289 -0.000004848 10 6 -0.002272747 -0.003994755 -0.004939308 11 1 0.000209478 -0.000072441 -0.000198786 12 6 -0.000427846 0.000355914 0.000767863 13 6 0.000142427 0.000343626 -0.000023806 14 6 0.000143440 -0.000341387 -0.000016859 15 6 -0.000419929 -0.000362588 0.000728750 16 6 0.002896829 -0.006610387 -0.001552707 17 6 0.002913712 0.006640960 -0.001620626 18 1 -0.000004672 0.000008154 0.000019675 19 1 -0.000006892 -0.000007802 0.000021021 20 1 -0.000125847 -0.000174899 -0.000354789 21 1 -0.000166594 0.000170879 -0.000324331 22 8 0.000086072 0.000064747 -0.000120063 23 8 0.000085550 -0.000063803 -0.000129390 ------------------------------------------------------------------- Cartesian Forces: Max 0.006640960 RMS 0.002043576 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=6.327156111D-04 Lambda=-3.44719184D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00646551 RMS(Int)= 0.00006399 Iteration 2 RMS(Cart)= 0.00005881 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 0.025161 0.001800 NO RMS Displacement 0.006461 0.001200 NO Predicted change in Energy= 1.465458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009187 0.000372 0.000784 2 1 0 0.036071 0.000307 1.098729 3 1 0 1.073256 0.002120 -0.322503 4 6 0 -0.732812 -1.158958 -0.644921 5 1 0 -0.570240 -2.185223 -0.356759 6 6 0 -1.203506 -0.706947 -1.893626 7 1 0 -1.586540 -1.331015 -2.682667 8 6 0 -0.736769 1.156751 -0.644316 9 1 0 -0.585317 2.182894 -0.350472 10 6 0 -1.206912 0.704810 -1.892497 11 1 0 -1.593695 1.328185 -2.680287 12 6 0 -2.196882 1.452036 1.648064 13 6 0 -1.874336 0.653529 2.878355 14 6 0 -1.867266 -0.679656 2.876772 15 6 0 -2.181228 -1.478489 1.644839 16 6 0 -2.533100 -0.711264 0.419268 17 6 0 -2.542518 0.684326 0.422481 18 1 0 -1.653148 1.251863 3.765812 19 1 0 -1.639744 -1.277705 3.762830 20 1 0 -3.145993 -1.262411 -0.299452 21 1 0 -3.157434 1.231113 -0.297329 22 8 0 -2.154557 -2.691992 1.673118 23 8 0 -2.181111 2.665783 1.679552 --------------------------------------------------------------------- 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 434.5521454336 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.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) = 0.485190940124E-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 -0.000409796 -0.000009593 -0.000007364 2 1 -0.000000452 0.000000453 0.000022879 3 1 0.000001292 0.000000983 0.000006589 4 6 0.000934293 0.000002741 -0.000789951 5 1 -0.000136067 0.000042820 0.000069510 6 6 0.000099511 -0.000658508 0.000372762 7 1 -0.000049349 -0.000003842 0.000007508 8 6 0.000831503 -0.000006025 -0.000702449 9 1 -0.000111397 -0.000033573 0.000056280 10 6 0.000074066 0.000650054 0.000342866 11 1 -0.000049120 0.000004701 0.000007741 12 6 0.000184439 -0.000065098 -0.000203781 13 6 0.000000178 -0.000058152 0.000001112 14 6 0.000000924 0.000061553 0.000001839 15 6 0.000178337 0.000094294 -0.000244189 16 6 -0.000958498 0.000601706 0.000585945 17 6 -0.000856996 -0.000620278 0.000507615 18 1 -0.000007659 -0.000004984 -0.000005822 19 1 -0.000007673 0.000004915 -0.000005663 20 1 0.000172030 0.000015271 -0.000035633 21 1 0.000154694 -0.000006429 -0.000041560 22 8 -0.000022295 -0.000041067 0.000027671 23 8 -0.000021967 0.000028057 0.000026097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958498 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=2.110846047D-05 Lambda=-3.29423584D-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 0.005023 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy= 8.910309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008581 0.000302 0.002068 2 1 0 0.037225 -0.000044 1.100040 3 1 0 1.072261 0.002725 -0.322594 4 6 0 -0.733961 -1.158853 -0.642917 5 1 0 -0.571912 -2.185260 -0.354880 6 6 0 -1.203252 -0.706920 -1.893051 7 1 0 -1.585509 -1.331556 -2.682047 8 6 0 -0.739149 1.156153 -0.641748 9 1 0 -0.587975 2.182550 -0.348418 10 6 0 -1.207237 0.704236 -1.891709 11 1 0 -1.593628 1.328123 -2.679309 12 6 0 -2.195800 1.452257 1.646729 13 6 0 -1.873223 0.653555 2.876882 14 6 0 -1.866361 -0.679587 2.875217 15 6 0 -2.180636 -1.478391 1.643285 16 6 0 -2.531906 -0.711425 0.417837 17 6 0 -2.540779 0.685011 0.420873 18 1 0 -1.652131 1.251795 3.764410 19 1 0 -1.639117 -1.277725 3.761268 20 1 0 -3.146709 -1.261579 -0.299868 21 1 0 -3.158113 1.230984 -0.297433 22 8 0 -2.154638 -2.691993 1.672203 23 8 0 -2.180624 2.666070 1.678937 --------------------------------------------------------------------- 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 434.6490678034 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.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) = 0.485276805578E-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 0.000012196 -0.000006408 -0.000000256 2 1 -0.000017255 0.000000080 0.000002142 3 1 0.000006206 0.000000740 0.000018085 4 6 0.000068777 -0.000035915 0.000068695 5 1 -0.000015827 0.000002604 0.000013297 6 6 -0.000056946 0.000064215 -0.000094124 7 1 0.000003381 0.000001571 -0.000004752 8 6 -0.000003883 0.000030615 0.000138310 9 1 0.000004682 0.000005637 0.000000739 10 6 -0.000072244 -0.000071683 -0.000121996 11 1 0.000003656 -0.000000805 -0.000005055 12 6 0.000009664 0.000008423 0.000019695 13 6 0.000008833 -0.000004116 -0.000005229 14 6 0.000009609 0.000006843 -0.000004187 15 6 0.000007174 0.000011181 -0.000015929 16 6 -0.000047024 -0.000147137 0.000048014 17 6 0.000025813 0.000138913 -0.000013288 18 1 -0.000003639 -0.000000812 0.000000423 19 1 -0.000003732 0.000000837 0.000000719 20 1 0.000037159 -0.000005427 -0.000020005 21 1 0.000022292 0.000010174 -0.000023303 22 8 0.000000551 -0.000005075 0.000000026 23 8 0.000000557 -0.000004454 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147137 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=7.792441080D-08 Lambda=-4.80204147D-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 0.001635 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-2.011381D-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 0.008581 0.000302 0.002068 2 1 0 0.037225 -0.000044 1.100040 3 1 0 1.072261 0.002725 -0.322594 4 6 0 -0.733961 -1.158853 -0.642917 5 1 0 -0.571912 -2.185260 -0.354880 6 6 0 -1.203252 -0.706920 -1.893051 7 1 0 -1.585509 -1.331556 -2.682047 8 6 0 -0.739149 1.156153 -0.641748 9 1 0 -0.587975 2.182550 -0.348418 10 6 0 -1.207237 0.704236 -1.891709 11 1 0 -1.593628 1.328123 -2.679309 12 6 0 -2.195800 1.452257 1.646729 13 6 0 -1.873223 0.653555 2.876882 14 6 0 -1.866361 -0.679587 2.875217 15 6 0 -2.180636 -1.478391 1.643285 16 6 0 -2.531906 -0.711425 0.417837 17 6 0 -2.540779 0.685011 0.420873 18 1 0 -1.652131 1.251795 3.764410 19 1 0 -1.639117 -1.277725 3.761268 20 1 0 -3.146709 -1.261579 -0.299868 21 1 0 -3.158113 1.230984 -0.297433 22 8 0 -2.154638 -2.691993 1.672203 23 8 0 -2.180624 2.666070 1.678937 --------------------------------------------------------------------- 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 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= 4.346490678034D+02 E-N=-7.838240884719D+02 KE=-4.140663245437D+01 B after Tr= 0.004471 0.001146 -0.008075 Rot= 1.000000 0.000034 -0.000866 -0.000198 Ang= 0.10 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 C,1,B7,4,A6,6,D5,0 H,8,B8,1,A7,4,D6,0 C,8,B9,1,A8,4,D7,0 H,10,B10,8,A9,1,D8,0 C,8,B11,1,A10,4,D9,0 C,12,B12,8,A11,1,D10,0 C,13,B13,12,A12,8,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,13,B17,12,A16,8,D15,0 H,14,B18,13,A17,12,D16,0 H,16,B19,15,A18,14,D17,0 H,17,B20,16,A19,15,D18,0 O,15,B21,14,A20,13,D19,0 O,12,B22,8,A21,1,D20,0 Variables: B1=1.098346 B2=1.11212703 B3=1.52020157 B4=1.07830301 B5=1.40972041 B6=1.07647801 B7=1.51973373 B8=1.07814037 B9=1.40916189 B10=1.07649726 B11=2.72885288 B12=1.50175037 B13=1.33316155 B14=1.50150366 B15=1.48773263 B16=1.39646792 B17=1.09292198 B18=1.09292918 B19=1.09350466 B20=1.09322961 B21=1.21422548 B22=1.21433532 A1=105.47910621 A2=115.88901989 A3=122.62009434 A4=107.12178686 A5=125.60262095 A6=99.19912965 A7=122.67078822 A8=107.17549836 A9=125.6154289 A10=89.4207624 A11=120.96966753 A12=122.13544144 A13=122.13674341 A14=116.80641201 A15=121.01246332 A16=114.67906188 A17=123.18400071 A18=114.45674799 A19=120.10335141 A20=120.51125318 A21=97.12493523 D1=122.16066077 D2=-48.04096421 D3=153.09855991 D4=166.47008703 D5=28.3352924 D6=172.33272807 D7=-28.30745599 D8=-166.54325146 D9=100.47320928 D10=6.42807728 D11=-57.88272121 D12=0.00105189 D13=-1.25781554 D14=1.14869964 D15=122.40866849 D16=-179.6830255 D17=-155.13324399 D18=-155.29359454 D19=179.37005656 D20=138.58457948 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C11H10O2|ESC14|14-Nov-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,0.0096660529,-0.0003014751,0.00 48899954|H,0.0383102553,-0.0006476667,1.1028623651|H,1.0733460995,0.00 21215108,-0.3197720156|C,-0.7328754669,-1.1594563398,-0.6400944169|H,- 0.5708263501,-2.1858638002,-0.3520576418|C,-1.2021663555,-0.7075235326 ,-1.8902281841|H,-1.584423473,-1.3321589928,-2.6792243519|C,-0.7380637 078,1.1555497877,-0.6389257203|H,-0.5868891285,2.1819464275,-0.3455951 196|C,-1.2061515443,0.7036328885,-1.8888865655|H,-1.5925429442,1.32751 98112,-2.6764861695|C,-2.1947143253,1.4516533714,1.6495518763|C,-1.872 1370485,0.6529520283,2.8797039987|C,-1.8652752003,-0.680190825,2.87803 97283|C,-2.1795504632,-1.4789941631,1.6461072954|C,-2.5308208945,-0.71 20287735,0.4206597987|C,-2.5396933255,0.6844076571,0.4236950746|H,-1.6 510458972,1.2511919235,3.7672321308|H,-1.6380319154,-1.2783281261,3.76 40907736|H,-3.1456235745,-1.2621827668,-0.2970453559|H,-3.1570275065,1 .2303807198,-0.294610502|O,-2.1535524717,-2.6925968013,1.675025382|O,- 2.1795388867,2.6654666453,1.6817590342||Version=EM64W-G09RevD.01|State =1-A|HF=0.0485277|RMSD=5.738e-009|RMSF=4.245e-005|Dipole=0.6087274,-0. 0008082,-0.5635055|PG=C01 [X(C11H10O2)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 17:18:28 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=1,25=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=2,8=2,9=2,10=2,18=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.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0085805001,0.0003018872,0.0020675829 H,0,0.0372247025,-0.0000443044,1.1000399526 H,0,1.0722605467,0.0027248731,-0.3225944281 C,0,-0.7339610197,-1.1588529775,-0.6429168294 H,0,-0.5719119029,-2.1852604379,-0.3548800543 C,0,-1.2032519083,-0.7069201702,-1.8930505966 H,0,-1.5855090258,-1.3315556305,-2.6820467645 C,0,-0.7391492606,1.15615315,-0.6417481328 H,0,-0.5879746813,2.1825497898,-0.3484175321 C,0,-1.2072370971,0.7042362509,-1.891708978 H,0,-1.593628497,1.3281231735,-2.679308582 C,0,-2.1957998781,1.4522567337,1.6467294638 C,0,-1.8732226013,0.6535553906,2.8768815862 C,0,-1.8663607531,-0.6795874626,2.8752173158 C,0,-2.180636016,-1.4783908007,1.6432848829 C,0,-2.5319064473,-0.7114254112,0.4178373862 C,0,-2.5407788783,0.6850110195,0.4208726621 H,0,-1.65213145,1.2517952858,3.7644097183 H,0,-1.6391174682,-1.2777247638,3.7612683611 H,0,-3.1467091273,-1.2615794045,-0.2998677684 H,0,-3.1581130593,1.2309840822,-0.2974329145 O,0,-2.1546380244,-2.691993439,1.6722029695 O,0,-2.1806244394,2.6660700076,1.6789366217 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 0.008581 0.000302 0.002068 2 1 0 0.037225 -0.000044 1.100040 3 1 0 1.072261 0.002725 -0.322594 4 6 0 -0.733961 -1.158853 -0.642917 5 1 0 -0.571912 -2.185260 -0.354880 6 6 0 -1.203252 -0.706920 -1.893051 7 1 0 -1.585509 -1.331556 -2.682047 8 6 0 -0.739149 1.156153 -0.641748 9 1 0 -0.587975 2.182550 -0.348418 10 6 0 -1.207237 0.704236 -1.891709 11 1 0 -1.593628 1.328123 -2.679309 12 6 0 -2.195800 1.452257 1.646729 13 6 0 -1.873223 0.653555 2.876882 14 6 0 -1.866361 -0.679587 2.875217 15 6 0 -2.180636 -1.478391 1.643285 16 6 0 -2.531906 -0.711425 0.417837 17 6 0 -2.540779 0.685011 0.420873 18 1 0 -1.652131 1.251795 3.764410 19 1 0 -1.639117 -1.277725 3.761268 20 1 0 -3.146709 -1.261579 -0.299868 21 1 0 -3.158113 1.230984 -0.297433 22 8 0 -2.154638 -2.691993 1.672203 23 8 0 -2.180624 2.666070 1.678937 --------------------------------------------------------------------- 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 434.6490678034 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.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) = 0.485276805560E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-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 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 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= 4.346490678034D+02 E-N=-7.838240884651D+02 KE=-4.140663245345D+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: 49.5221152 39.6245362 89.9637321 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 0.000012196 -0.000006408 -0.000000257 2 1 -0.000017254 0.000000080 0.000002142 3 1 0.000006206 0.000000740 0.000018085 4 6 0.000068777 -0.000035915 0.000068693 5 1 -0.000015828 0.000002604 0.000013297 6 6 -0.000056947 0.000064215 -0.000094123 7 1 0.000003381 0.000001571 -0.000004752 8 6 -0.000003883 0.000030615 0.000138310 9 1 0.000004682 0.000005637 0.000000739 10 6 -0.000072245 -0.000071683 -0.000121995 11 1 0.000003656 -0.000000805 -0.000005055 12 6 0.000009663 0.000008423 0.000019697 13 6 0.000008832 -0.000004116 -0.000005229 14 6 0.000009608 0.000006844 -0.000004186 15 6 0.000007173 0.000011181 -0.000015930 16 6 -0.000047022 -0.000147137 0.000048014 17 6 0.000025814 0.000138912 -0.000013290 18 1 -0.000003638 -0.000000812 0.000000423 19 1 -0.000003731 0.000000837 0.000000718 20 1 0.000037159 -0.000005428 -0.000020004 21 1 0.000022292 0.000010174 -0.000023303 22 8 0.000000550 -0.000005075 0.000000027 23 8 0.000000557 -0.000004454 -0.000002020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147137 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 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 17:18:35 2016.