Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7064. 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 17-Oct-2016 ****************************************** %chk=H:\yr3 comp lab\ex2 exo TS dft.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.72446 -0.01548 0. H -2.7583 -0.02843 -1.09113 H -1.66808 0.01137 0.31189 C -3.4589 1.1293 0.67016 H -3.27823 2.17185 0.42788 C -3.74987 0.67739 1.98729 H -4.07573 1.31152 2.80444 C -3.41009 -1.17211 0.69529 H -3.2183 -2.21307 0.45681 C -3.72756 -0.70951 1.99847 H -4.03251 -1.34042 2.82621 C -6.23139 1.43059 0.40096 C -5.21913 0.68626 -0.39061 C -5.22514 -0.74263 -0.39997 C -6.22012 -1.49557 0.39602 C -7.03219 -0.70847 1.36436 C -7.0384 0.63667 1.36618 H -4.90918 1.2114 -1.29065 H -4.89564 -1.26641 -1.29315 H -7.66372 -1.29126 2.03071 H -7.67518 1.21277 2.03332 O -6.38982 -2.70541 0.27799 O -6.40687 2.63854 0.28169 Add virtual bond connecting atoms C13 and C4 Dist= 3.97D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0917 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5163 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5137 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4226 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.1024 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0845 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3871 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4188 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.163 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.485 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4877 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2264 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4289 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0872 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.48 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0866 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4888 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2274 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3452 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0874 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0874 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2355 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 115.8287 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 115.8471 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.7179 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 108.837 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 98.887 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.0845 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 105.5725 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 91.3433 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 123.0794 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 103.2468 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 103.2363 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 124.9855 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.7711 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.6907 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.5083 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 105.9089 calculate D2E/DX2 analytically ! ! A18 A(1,8,14) 89.7584 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 123.6581 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 103.1517 calculate D2E/DX2 analytically ! ! A21 A(10,8,14) 102.2744 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.795 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.6811 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.0482 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.6231 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 122.6407 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 120.7361 calculate D2E/DX2 analytically ! ! A28 A(4,13,12) 101.3118 calculate D2E/DX2 analytically ! ! A29 A(4,13,14) 102.5657 calculate D2E/DX2 analytically ! ! A30 A(4,13,18) 94.4292 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 120.1214 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 113.1731 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 118.6072 calculate D2E/DX2 analytically ! ! A34 A(8,14,13) 101.0521 calculate D2E/DX2 analytically ! ! A35 A(8,14,15) 100.9988 calculate D2E/DX2 analytically ! ! A36 A(8,14,19) 93.7876 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.5322 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 119.0862 calculate D2E/DX2 analytically ! ! A39 A(15,14,19) 113.6234 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 116.585 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 122.867 calculate D2E/DX2 analytically ! ! A42 A(16,15,22) 120.5473 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 122.1446 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 115.5934 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 122.169 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 122.0235 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 115.6573 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 122.2299 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -53.9002 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 157.0284 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 52.8883 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 68.1778 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -80.8936 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 174.9663 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -178.3671 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 32.5615 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,13) -71.5786 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 51.585 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -156.7856 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,14) -54.0848 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -70.5996 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 81.0298 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,14) -176.2693 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 176.0389 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -32.3317 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,14) 70.3691 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 166.1108 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -22.0248 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 17.0374 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -171.0983 calculate D2E/DX2 analytically ! ! D23 D(13,4,6,7) -98.6938 calculate D2E/DX2 analytically ! ! D24 D(13,4,6,10) 73.1705 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,12) 163.4307 calculate D2E/DX2 analytically ! ! D26 D(1,4,13,14) 38.7556 calculate D2E/DX2 analytically ! ! D27 D(1,4,13,18) -81.8608 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) -72.0648 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) 163.2602 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,18) 42.6438 calculate D2E/DX2 analytically ! ! D31 D(6,4,13,12) 57.0884 calculate D2E/DX2 analytically ! ! D32 D(6,4,13,14) -67.5867 calculate D2E/DX2 analytically ! ! D33 D(6,4,13,18) 171.7969 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) 0.5522 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -171.8353 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 172.3447 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) -0.0428 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 21.2164 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -166.3363 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 172.792 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -14.7607 calculate D2E/DX2 analytically ! ! D42 D(14,8,10,6) -72.0814 calculate D2E/DX2 analytically ! ! D43 D(14,8,10,11) 100.3659 calculate D2E/DX2 analytically ! ! D44 D(1,8,14,13) -39.0514 calculate D2E/DX2 analytically ! ! D45 D(1,8,14,15) -163.4725 calculate D2E/DX2 analytically ! ! D46 D(1,8,14,19) 81.5677 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,13) -163.5195 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,15) 72.0594 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,19) -42.9004 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,13) 67.1853 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,15) -57.2359 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,19) -172.1957 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,4) -99.9443 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,14) 11.9295 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,18) 160.1928 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,4) 79.9224 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,14) -168.2039 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,18) -19.9405 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,16) -11.5034 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,21) 171.8608 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) 168.6272 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -8.0086 calculate D2E/DX2 analytically ! ! D63 D(4,13,14,8) 0.1159 calculate D2E/DX2 analytically ! ! D64 D(4,13,14,15) 110.0469 calculate D2E/DX2 analytically ! ! D65 D(4,13,14,19) -100.5846 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,8) -111.086 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,15) -1.155 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,19) 148.2135 calculate D2E/DX2 analytically ! ! D69 D(18,13,14,8) 102.3372 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) -147.7317 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,19) 1.6368 calculate D2E/DX2 analytically ! ! D72 D(8,14,15,16) 99.7026 calculate D2E/DX2 analytically ! ! D73 D(8,14,15,22) -80.6083 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) -10.2571 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,22) 169.432 calculate D2E/DX2 analytically ! ! D76 D(19,14,15,16) -161.1801 calculate D2E/DX2 analytically ! ! D77 D(19,14,15,22) 18.5091 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) 11.1085 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,20) -172.3298 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,17) -168.5884 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,20) 7.9734 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -0.1071 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 176.3078 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) -176.4435 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) -0.0286 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -2.724458 -0.015480 0.000000 2 1 0 -2.758295 -0.028430 -1.091132 3 1 0 -1.668080 0.011365 0.311886 4 6 0 -3.458901 1.129295 0.670157 5 1 0 -3.278227 2.171847 0.427884 6 6 0 -3.749870 0.677392 1.987290 7 1 0 -4.075733 1.311523 2.804442 8 6 0 -3.410090 -1.172111 0.695287 9 1 0 -3.218300 -2.213071 0.456805 10 6 0 -3.727556 -0.709514 1.998473 11 1 0 -4.032509 -1.340423 2.826211 12 6 0 -6.231386 1.430588 0.400957 13 6 0 -5.219125 0.686257 -0.390606 14 6 0 -5.225143 -0.742633 -0.399967 15 6 0 -6.220123 -1.495570 0.396020 16 6 0 -7.032185 -0.708470 1.364363 17 6 0 -7.038398 0.636671 1.366182 18 1 0 -4.909183 1.211400 -1.290652 19 1 0 -4.895642 -1.266408 -1.293154 20 1 0 -7.663719 -1.291259 2.030706 21 1 0 -7.675182 1.212767 2.033317 22 8 0 -6.389819 -2.705413 0.277986 23 8 0 -6.406874 2.638539 0.281689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091733 0.000000 3 H 1.101784 1.777248 0.000000 4 C 1.516254 2.221107 2.141300 0.000000 5 H 2.296551 2.723776 2.696982 1.085474 0.000000 6 C 2.341124 3.310300 2.753983 1.422575 2.210789 7 H 3.384047 4.325114 3.701356 2.229094 2.650321 8 C 1.513708 2.219039 2.140610 2.302061 3.357223 9 H 2.298251 2.716684 2.715198 3.357800 4.385423 10 C 2.341321 3.308928 2.757840 2.284254 3.312233 11 H 3.384367 4.323254 3.706708 3.328228 4.319370 12 C 3.814502 4.051842 4.779737 2.801771 3.044887 13 C 2.620758 2.656539 3.682240 2.102353 2.577594 14 C 2.634796 2.659536 3.705124 2.787273 3.601390 15 C 3.816696 4.043312 4.795730 3.819609 4.701671 16 C 4.571459 4.975746 5.513573 4.077703 4.823424 17 C 4.571852 4.979963 5.508436 3.679664 4.168459 18 H 2.818517 2.490644 3.809588 2.440252 2.556529 19 H 2.819771 2.478236 3.824397 3.414412 4.171283 20 H 5.490690 5.950109 6.371723 5.038916 5.813319 21 H 5.491142 5.956386 6.363330 4.431952 4.778123 22 O 4.554985 4.714731 5.447646 4.842423 5.787239 23 O 4.547895 4.723292 5.418406 3.334557 3.166640 6 7 8 9 10 6 C 0.000000 7 H 1.084457 0.000000 8 C 2.281531 3.325666 0.000000 9 H 3.313567 4.320805 1.085014 0.000000 10 C 1.387131 2.203498 1.418829 2.212864 0.000000 11 H 2.203463 2.652388 2.226336 2.653024 1.084524 12 C 3.040013 3.230752 3.849725 4.728431 3.660773 13 C 2.795206 3.450599 2.811637 3.623190 3.143351 14 C 3.145139 3.976045 2.162973 2.631286 2.827787 15 C 3.654594 4.275357 2.844375 3.086980 3.065718 16 C 3.616938 3.859379 3.712438 4.199191 3.364917 17 C 3.346916 3.361756 4.109308 4.851922 3.629557 18 H 3.517680 4.180246 3.445629 4.199963 3.988044 19 H 3.981515 4.910018 2.483879 2.602307 3.536858 20 H 4.381288 4.499643 4.459922 4.805065 3.979051 21 H 3.961921 3.682448 5.066456 5.838283 4.390914 22 O 4.618920 5.279560 3.376972 3.214484 3.745842 23 O 3.716832 3.682319 4.865473 5.808252 4.619042 11 12 13 14 15 11 H 0.000000 12 C 4.288988 0.000000 13 C 3.982889 1.485016 0.000000 14 C 3.491125 2.525251 1.428933 0.000000 15 C 3.273462 2.926184 2.526093 1.480032 0.000000 16 C 3.396236 2.478911 2.883117 2.525753 1.488845 17 C 3.882777 1.487693 2.529529 2.882647 2.481379 18 H 4.922288 2.158195 1.087162 2.170575 3.448349 19 H 4.209471 3.453695 2.175347 1.086598 2.158720 20 H 3.717651 3.480820 3.968546 3.486519 2.190413 21 H 4.518465 2.190112 3.490678 3.968268 3.483250 22 O 3.730088 4.140861 3.649790 2.380881 1.227375 23 O 5.286241 1.226445 2.382044 3.646021 4.139904 16 17 18 19 20 16 C 0.000000 17 C 1.345157 0.000000 18 H 3.904119 3.452917 0.000000 19 H 3.455215 3.909627 2.477846 0.000000 20 H 1.087424 2.132963 4.988205 4.325611 0.000000 21 H 2.133564 1.087405 4.324294 4.993752 2.504054 22 O 2.362336 3.574122 4.471502 2.602265 2.587408 23 O 3.572907 2.362715 2.598473 4.473540 4.481298 21 22 23 21 H 0.000000 22 O 4.481683 0.000000 23 O 2.590296 5.343980 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 -2.392627 -0.011228 -0.654594 2 1 0 -2.358790 0.001722 -1.745726 3 1 0 -3.449005 -0.038073 -0.342708 4 6 0 -1.658184 -1.156003 0.015563 5 1 0 -1.838858 -2.198555 -0.226710 6 6 0 -1.367215 -0.704100 1.332696 7 1 0 -1.041352 -1.338231 2.149848 8 6 0 -1.706995 1.145403 0.040693 9 1 0 -1.898785 2.186363 -0.197789 10 6 0 -1.389529 0.682806 1.343879 11 1 0 -1.084576 1.313715 2.171617 12 6 0 1.114301 -1.457296 -0.253637 13 6 0 0.102040 -0.712965 -1.045200 14 6 0 0.108058 0.715925 -1.054561 15 6 0 1.103038 1.468862 -0.258574 16 6 0 1.915100 0.681762 0.709769 17 6 0 1.921313 -0.663379 0.711588 18 1 0 -0.207902 -1.238108 -1.945246 19 1 0 -0.221443 1.239700 -1.947748 20 1 0 2.546634 1.264551 1.376112 21 1 0 2.558097 -1.239475 1.378723 22 8 0 1.272734 2.678705 -0.376608 23 8 0 1.289789 -2.665247 -0.372905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0478050 0.9916053 0.6661001 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 777.0547573653 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.530092209 A.U. after 15 cycles NFock= 15 Conv=0.83D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.34D-01 1.32D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.64D-02 4.09D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 4.17D-04 2.42D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 8.90D-07 1.03D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 1.04D-09 3.08D-06. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 9.36D-13 8.50D-08. 6 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 7.76D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 401 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13417 -19.13172 -10.27606 -10.27432 -10.22820 Alpha occ. eigenvalues -- -10.22809 -10.21541 -10.21458 -10.21269 -10.21187 Alpha occ. eigenvalues -- -10.21001 -10.20720 -10.20660 -1.03258 -1.02931 Alpha occ. eigenvalues -- -0.88992 -0.83274 -0.76936 -0.72861 -0.72712 Alpha occ. eigenvalues -- -0.68532 -0.62375 -0.58458 -0.58005 -0.54826 Alpha occ. eigenvalues -- -0.53712 -0.49275 -0.48208 -0.46730 -0.46681 Alpha occ. eigenvalues -- -0.44723 -0.41754 -0.40543 -0.40361 -0.40185 Alpha occ. eigenvalues -- -0.39458 -0.39381 -0.39028 -0.37826 -0.36998 Alpha occ. eigenvalues -- -0.33003 -0.28762 -0.26414 -0.25345 -0.24988 Alpha occ. eigenvalues -- -0.24129 Alpha virt. eigenvalues -- -0.08899 -0.03570 -0.02175 0.04395 0.06903 Alpha virt. eigenvalues -- 0.08090 0.10823 0.12081 0.13554 0.13844 Alpha virt. eigenvalues -- 0.15105 0.15200 0.15965 0.17427 0.17455 Alpha virt. eigenvalues -- 0.19683 0.19876 0.20799 0.21715 0.24925 Alpha virt. eigenvalues -- 0.26392 0.29440 0.31650 0.33349 0.34175 Alpha virt. eigenvalues -- 0.35995 0.37107 0.43015 0.44631 0.48315 Alpha virt. eigenvalues -- 0.48545 0.50243 0.52068 0.52904 0.54236 Alpha virt. eigenvalues -- 0.54820 0.56240 0.56547 0.58590 0.59782 Alpha virt. eigenvalues -- 0.61860 0.62401 0.64731 0.65683 0.66460 Alpha virt. eigenvalues -- 0.67495 0.69058 0.72573 0.73012 0.74304 Alpha virt. eigenvalues -- 0.74772 0.76823 0.79112 0.80975 0.81320 Alpha virt. eigenvalues -- 0.81971 0.82644 0.82871 0.83797 0.84209 Alpha virt. eigenvalues -- 0.86634 0.87652 0.88101 0.89322 0.92052 Alpha virt. eigenvalues -- 0.92359 0.93116 0.94686 0.95731 0.96359 Alpha virt. eigenvalues -- 0.99179 1.02242 1.04559 1.05825 1.06717 Alpha virt. eigenvalues -- 1.09135 1.12625 1.14151 1.18489 1.20338 Alpha virt. eigenvalues -- 1.22912 1.23121 1.27539 1.27798 1.34228 Alpha virt. eigenvalues -- 1.36113 1.40181 1.41234 1.42121 1.43636 Alpha virt. eigenvalues -- 1.43950 1.45820 1.49111 1.53587 1.54543 Alpha virt. eigenvalues -- 1.55382 1.62958 1.63600 1.65767 1.70010 Alpha virt. eigenvalues -- 1.77134 1.77572 1.79888 1.83173 1.84332 Alpha virt. eigenvalues -- 1.85040 1.85890 1.88698 1.90327 1.91021 Alpha virt. eigenvalues -- 1.92294 1.92681 1.93624 1.97916 1.99223 Alpha virt. eigenvalues -- 2.02467 2.03735 2.04727 2.08043 2.10407 Alpha virt. eigenvalues -- 2.11029 2.12310 2.13417 2.21005 2.21637 Alpha virt. eigenvalues -- 2.22837 2.23452 2.27838 2.28816 2.30088 Alpha virt. eigenvalues -- 2.32366 2.34355 2.37413 2.40183 2.44091 Alpha virt. eigenvalues -- 2.47127 2.50792 2.56226 2.57892 2.59696 Alpha virt. eigenvalues -- 2.62337 2.62846 2.63916 2.64388 2.66352 Alpha virt. eigenvalues -- 2.66902 2.71074 2.75200 2.82211 2.90601 Alpha virt. eigenvalues -- 2.94912 2.96857 2.97815 3.01014 3.17989 Alpha virt. eigenvalues -- 3.23860 3.99191 4.02869 4.08372 4.18482 Alpha virt. eigenvalues -- 4.25647 4.31103 4.34781 4.36564 4.52466 Alpha virt. eigenvalues -- 4.54807 4.65234 4.66867 4.94370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114999 0.368446 0.346554 0.358719 -0.037707 -0.066896 2 H 0.368446 0.568822 -0.031323 -0.034717 -0.001124 0.005590 3 H 0.346554 -0.031323 0.560171 -0.027829 -0.000239 -0.001456 4 C 0.358719 -0.034717 -0.027829 5.077469 0.366033 0.491049 5 H -0.037707 -0.001124 -0.000239 0.366033 0.555673 -0.039547 6 C -0.066896 0.005590 -0.001456 0.491049 -0.039547 4.916472 7 H 0.006097 -0.000115 -0.000199 -0.048780 -0.003250 0.370575 8 C 0.359931 -0.034624 -0.028154 -0.070321 0.005032 -0.055426 9 H -0.038399 -0.001194 -0.000140 0.005013 -0.000139 0.007171 10 C -0.066315 0.005551 -0.001652 -0.055456 0.007175 0.553100 11 H 0.006140 -0.000113 -0.000190 0.006308 -0.000106 -0.047026 12 C 0.002006 0.000325 -0.000040 -0.006736 -0.001391 -0.005914 13 C -0.032407 -0.002810 0.003916 0.139295 -0.018433 -0.008965 14 C -0.029918 -0.002884 0.003766 -0.033520 0.002412 -0.030864 15 C 0.001575 0.000320 -0.000031 -0.000566 -0.000007 -0.001239 16 C 0.000134 -0.000006 -0.000001 -0.001369 -0.000032 0.001027 17 C 0.000119 -0.000006 -0.000001 -0.001508 0.000086 0.005089 18 H -0.003320 0.001464 0.000052 -0.011286 -0.000389 0.001085 19 H -0.002904 0.001449 0.000040 0.000708 -0.000082 0.000625 20 H 0.000000 0.000000 0.000000 0.000010 0.000000 0.000074 21 H 0.000001 0.000000 0.000000 -0.000053 -0.000001 -0.000114 22 O 0.000116 0.000000 -0.000001 -0.000014 0.000000 0.000084 23 O 0.000129 0.000000 -0.000001 -0.002872 0.002663 -0.001266 7 8 9 10 11 12 1 C 0.006097 0.359931 -0.038399 -0.066315 0.006140 0.002006 2 H -0.000115 -0.034624 -0.001194 0.005551 -0.000113 0.000325 3 H -0.000199 -0.028154 -0.000140 -0.001652 -0.000190 -0.000040 4 C -0.048780 -0.070321 0.005013 -0.055456 0.006308 -0.006736 5 H -0.003250 0.005032 -0.000139 0.007175 -0.000106 -0.001391 6 C 0.370575 -0.055426 0.007171 0.553100 -0.047026 -0.005914 7 H 0.567106 0.006323 -0.000107 -0.046571 -0.003418 0.001136 8 C 0.006323 5.066816 0.366743 0.495717 -0.049055 -0.000580 9 H -0.000107 0.366743 0.554101 -0.039562 -0.003299 -0.000003 10 C -0.046571 0.495717 -0.039562 4.903640 0.370814 -0.001223 11 H -0.003418 -0.049055 -0.003299 0.370814 0.568018 -0.000060 12 C 0.001136 -0.000580 -0.000003 -0.001223 -0.000060 4.390236 13 C -0.000099 -0.030880 0.002074 -0.028798 -0.000307 0.345931 14 C -0.000328 0.131981 -0.016569 -0.004231 0.000084 -0.006743 15 C -0.000065 -0.004771 -0.001130 -0.005341 0.000961 -0.015708 16 C 0.000142 -0.001234 0.000079 0.004263 0.000458 -0.014344 17 C 0.000513 -0.001223 -0.000029 0.000838 0.000122 0.373253 18 H -0.000054 0.000815 -0.000075 0.000628 0.000006 -0.026507 19 H 0.000006 -0.009093 -0.000183 0.000842 -0.000050 0.002037 20 H 0.000000 -0.000050 -0.000001 -0.000095 0.000044 0.003296 21 H 0.000051 0.000009 0.000000 0.000068 0.000000 -0.032019 22 O 0.000000 -0.002950 0.002294 -0.001158 0.000016 -0.000108 23 O 0.000040 -0.000017 0.000000 0.000080 0.000000 0.522943 13 14 15 16 17 18 1 C -0.032407 -0.029918 0.001575 0.000134 0.000119 -0.003320 2 H -0.002810 -0.002884 0.000320 -0.000006 -0.000006 0.001464 3 H 0.003916 0.003766 -0.000031 -0.000001 -0.000001 0.000052 4 C 0.139295 -0.033520 -0.000566 -0.001369 -0.001508 -0.011286 5 H -0.018433 0.002412 -0.000007 -0.000032 0.000086 -0.000389 6 C -0.008965 -0.030864 -0.001239 0.001027 0.005089 0.001085 7 H -0.000099 -0.000328 -0.000065 0.000142 0.000513 -0.000054 8 C -0.030880 0.131981 -0.004771 -0.001234 -0.001223 0.000815 9 H 0.002074 -0.016569 -0.001130 0.000079 -0.000029 -0.000075 10 C -0.028798 -0.004231 -0.005341 0.004263 0.000838 0.000628 11 H -0.000307 0.000084 0.000961 0.000458 0.000122 0.000006 12 C 0.345931 -0.006743 -0.015708 -0.014344 0.373253 -0.026507 13 C 5.458388 0.276242 -0.005829 -0.000379 -0.113119 0.343056 14 C 0.276242 5.453277 0.352782 -0.113465 -0.000509 -0.032070 15 C -0.005829 0.352782 4.382455 0.371945 -0.014495 0.001991 16 C -0.000379 -0.113465 0.371945 5.247027 0.421444 -0.000490 17 C -0.113119 -0.000509 -0.014495 0.421444 5.246099 0.006447 18 H 0.343056 -0.032070 0.001991 -0.000490 0.006447 0.555679 19 H -0.032956 0.342876 -0.026164 0.006539 -0.000485 -0.006708 20 H -0.000743 0.007204 -0.031690 0.341029 -0.035344 0.000016 21 H 0.007122 -0.000734 0.003260 -0.034930 0.341338 -0.000160 22 O 0.004969 -0.073686 0.522885 -0.067904 0.005850 -0.000054 23 O -0.073740 0.004912 -0.000089 0.005727 -0.067359 0.002382 19 20 21 22 23 1 C -0.002904 0.000000 0.000001 0.000116 0.000129 2 H 0.001449 0.000000 0.000000 0.000000 0.000000 3 H 0.000040 0.000000 0.000000 -0.000001 -0.000001 4 C 0.000708 0.000010 -0.000053 -0.000014 -0.002872 5 H -0.000082 0.000000 -0.000001 0.000000 0.002663 6 C 0.000625 0.000074 -0.000114 0.000084 -0.001266 7 H 0.000006 0.000000 0.000051 0.000000 0.000040 8 C -0.009093 -0.000050 0.000009 -0.002950 -0.000017 9 H -0.000183 -0.000001 0.000000 0.002294 0.000000 10 C 0.000842 -0.000095 0.000068 -0.001158 0.000080 11 H -0.000050 0.000044 0.000000 0.000016 0.000000 12 C 0.002037 0.003296 -0.032019 -0.000108 0.522943 13 C -0.032956 -0.000743 0.007122 0.004969 -0.073740 14 C 0.342876 0.007204 -0.000734 -0.073686 0.004912 15 C -0.026164 -0.031690 0.003260 0.522885 -0.000089 16 C 0.006539 0.341029 -0.034930 -0.067904 0.005727 17 C -0.000485 -0.035344 0.341338 0.005850 -0.067359 18 H -0.006708 0.000016 -0.000160 -0.000054 0.002382 19 H 0.556006 -0.000160 0.000016 0.002250 -0.000054 20 H -0.000160 0.561409 -0.007024 0.002063 -0.000070 21 H 0.000016 -0.007024 0.561387 -0.000070 0.002015 22 O 0.002250 0.002063 -0.000070 8.103329 0.000000 23 O -0.000054 -0.000070 0.002015 0.000000 8.099199 Mulliken charges: 1 1 C -0.287101 2 H 0.156949 3 H 0.176760 4 C -0.149576 5 H 0.163374 6 C -0.093227 7 H 0.150995 8 C -0.144985 9 H 0.163355 10 C -0.092312 11 H 0.150653 12 C 0.470213 13 C -0.231527 14 C -0.230013 15 C 0.468951 16 C -0.165658 17 C -0.167119 18 H 0.167490 19 H 0.165445 20 H 0.160031 21 H 0.159837 22 O -0.497913 23 O -0.494623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046608 4 C 0.013797 6 C 0.057768 8 C 0.018370 10 C 0.058341 12 C 0.470213 13 C -0.064037 14 C -0.064568 15 C 0.468951 16 C -0.005627 17 C -0.007282 22 O -0.497913 23 O -0.494623 APT charges: 1 1 C -1.001817 2 H 0.417344 3 H 0.616014 4 C -0.540429 5 H 0.547475 6 C -0.444041 7 H 0.495412 8 C -0.531662 9 H 0.551100 10 C -0.445612 11 H 0.498958 12 C -0.460480 13 C -0.529322 14 C -0.531447 15 C -0.463801 16 C -0.505560 17 C -0.504218 18 H 0.517111 19 H 0.515855 20 H 0.623150 21 H 0.623633 22 O 0.275433 23 O 0.276905 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031541 4 C 0.007046 6 C 0.051371 8 C 0.019438 10 C 0.053346 12 C -0.460480 13 C -0.012210 14 C -0.015593 15 C -0.463801 16 C 0.117590 17 C 0.119415 22 O 0.275433 23 O 0.276905 Electronic spatial extent (au): = 1882.5451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9469 Y= -0.0694 Z= 1.0318 Tot= 3.1231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9791 YY= -90.9563 ZZ= -68.9469 XY= -0.0707 XZ= 5.0126 YZ= 0.1050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9817 YY= -13.9955 ZZ= 8.0138 XY= -0.0707 XZ= 5.0126 YZ= 0.1050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1357 YYY= -0.7532 ZZZ= -1.4401 XYY= -31.1285 XXY= 0.3411 XXZ= 1.7360 XZZ= 3.7646 YZZ= 0.0192 YYZ= 10.8299 XYZ= -0.0408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.3127 YYYY= -1090.6863 ZZZZ= -382.2914 XXXY= -0.1217 XXXZ= 33.7177 YYYX= -0.9949 YYYZ= 0.6064 ZZZX= 6.6655 ZZZY= 0.2344 XXYY= -361.1177 XXZZ= -246.6048 YYZZ= -210.2261 XXYZ= 0.2623 YYXZ= 16.0469 ZZXY= -0.3322 N-N= 7.770547573653D+02 E-N=-2.892809167705D+03 KE= 5.701659709561D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 188.422 1.566 287.769 -12.687 -1.455 169.911 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 -0.000025544 0.000049490 -0.000003731 2 1 0.000007003 0.000003327 -0.000004782 3 1 0.000003353 -0.000009583 0.000011683 4 6 -0.005816862 -0.001521941 -0.003636597 5 1 -0.000054730 0.000002988 -0.000014453 6 6 -0.000177618 0.000006367 -0.000011743 7 1 0.000110264 0.000016116 0.000062294 8 6 -0.006429117 0.001475931 -0.003956541 9 1 -0.000002660 -0.000000555 0.000009359 10 6 -0.000048059 0.000072002 0.000059525 11 1 0.000009013 -0.000018852 -0.000014069 12 6 0.000008210 -0.000002631 0.000003654 13 6 0.005971621 0.001400131 0.003535537 14 6 0.006431611 -0.001476003 0.003878799 15 6 -0.000013276 0.000019171 0.000034439 16 6 0.000003138 -0.000018660 -0.000016032 17 6 0.000001185 0.000005499 0.000013031 18 1 0.000000211 0.000033156 0.000044340 19 1 0.000013127 -0.000003435 0.000006469 20 1 -0.000001526 0.000002224 -0.000000234 21 1 0.000002432 -0.000001464 0.000003211 22 8 -0.000004387 -0.000017457 -0.000011166 23 8 0.000012611 -0.000015824 0.000007007 ------------------------------------------------------------------- Cartesian Forces: Max 0.006431611 RMS 0.001774728 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007524167 RMS 0.000829763 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 --- -0.02897 0.00202 0.00486 0.00569 0.00829 Eigenvalues --- 0.01276 0.01288 0.01517 0.01573 0.01703 Eigenvalues --- 0.02022 0.02161 0.02339 0.02615 0.02800 Eigenvalues --- 0.03098 0.03444 0.03586 0.03694 0.04031 Eigenvalues --- 0.04144 0.04381 0.04890 0.05148 0.05378 Eigenvalues --- 0.06142 0.07300 0.07876 0.08292 0.09302 Eigenvalues --- 0.10259 0.10355 0.10953 0.11980 0.13397 Eigenvalues --- 0.15644 0.16027 0.17795 0.20733 0.21648 Eigenvalues --- 0.22869 0.24899 0.25354 0.28524 0.30476 Eigenvalues --- 0.30669 0.31355 0.31642 0.32654 0.34825 Eigenvalues --- 0.35762 0.35961 0.36141 0.36181 0.36553 Eigenvalues --- 0.36667 0.36693 0.37003 0.37856 0.43338 Eigenvalues --- 0.55556 0.81304 0.81728 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D68 D17 1 -0.57926 -0.57260 0.14356 -0.14008 -0.13995 D8 R17 D58 D77 D55 1 0.13889 0.12339 -0.11744 0.11167 -0.10237 RFO step: Lambda0=2.320604102D-03 Lambda=-7.10838243D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01689872 RMS(Int)= 0.00052503 Iteration 2 RMS(Cart)= 0.00046670 RMS(Int)= 0.00034050 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00034050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06308 0.00000 0.00000 -0.00075 -0.00075 2.06232 R2 2.08207 0.00001 0.00000 0.00149 0.00149 2.08356 R3 2.86531 -0.00023 0.00000 -0.00819 -0.00788 2.85742 R4 2.86049 -0.00017 0.00000 -0.00215 -0.00233 2.85816 R5 2.05125 0.00000 0.00000 -0.00163 -0.00163 2.04962 R6 2.68828 0.00000 0.00000 -0.03052 -0.03030 2.65798 R7 3.97287 -0.00714 0.00000 0.18053 0.18030 4.15317 R8 2.04933 0.00002 0.00000 -0.00005 -0.00005 2.04928 R9 2.62130 -0.00013 0.00000 0.01911 0.01916 2.64046 R10 2.05038 0.00000 0.00000 -0.00046 -0.00046 2.04992 R11 2.68120 0.00004 0.00000 -0.02114 -0.02133 2.65986 R12 4.08743 -0.00752 0.00000 0.04342 0.04360 4.13103 R13 2.04945 0.00000 0.00000 -0.00019 -0.00019 2.04927 R14 2.80627 -0.00002 0.00000 -0.01048 -0.01028 2.79599 R15 2.81133 0.00001 0.00000 0.00184 0.00179 2.81312 R16 2.31764 -0.00002 0.00000 0.00177 0.00177 2.31941 R17 2.70029 0.00032 0.00000 -0.03255 -0.03245 2.66784 R18 2.05444 -0.00002 0.00000 -0.00203 -0.00203 2.05241 R19 2.79686 0.00002 0.00000 0.00155 0.00159 2.79844 R20 2.05337 0.00000 0.00000 -0.00061 -0.00061 2.05276 R21 2.81351 -0.00002 0.00000 -0.00079 -0.00099 2.81252 R22 2.31940 0.00002 0.00000 -0.00039 -0.00039 2.31901 R23 2.54198 0.00001 0.00000 -0.00031 -0.00055 2.54143 R24 2.05493 0.00000 0.00000 -0.00012 -0.00012 2.05481 R25 2.05490 0.00000 0.00000 -0.00009 -0.00009 2.05481 A1 1.88907 -0.00003 0.00000 -0.00546 -0.00545 1.88362 A2 2.02159 0.00002 0.00000 0.00535 0.00527 2.02686 A3 2.02191 -0.00001 0.00000 0.00453 0.00449 2.02640 A4 1.89749 0.00007 0.00000 -0.00616 -0.00611 1.89138 A5 1.89956 0.00010 0.00000 -0.00819 -0.00820 1.89136 A6 1.72590 -0.00014 0.00000 0.00961 0.00953 1.73544 A7 2.14823 -0.00004 0.00000 0.01292 0.01118 2.15941 A8 1.84259 0.00017 0.00000 0.01563 0.01454 1.85713 A9 1.59424 -0.00026 0.00000 -0.03892 -0.03873 1.55551 A10 2.14814 -0.00009 0.00000 0.01907 0.01780 2.16595 A11 1.80200 0.00021 0.00000 -0.02287 -0.02245 1.77955 A12 1.80181 -0.00007 0.00000 -0.02403 -0.02390 1.77792 A13 2.18141 0.00008 0.00000 0.00290 0.00281 2.18422 A14 1.89841 -0.00011 0.00000 0.00175 0.00189 1.90030 A15 2.19372 0.00003 0.00000 -0.00321 -0.00332 2.19039 A16 2.15563 -0.00004 0.00000 0.00300 0.00293 2.15856 A17 1.84846 0.00012 0.00000 0.00815 0.00768 1.85614 A18 1.56658 -0.00016 0.00000 -0.00564 -0.00554 1.56104 A19 2.15824 -0.00006 0.00000 0.00588 0.00573 2.16397 A20 1.80034 0.00013 0.00000 -0.02019 -0.02032 1.78002 A21 1.78503 -0.00002 0.00000 -0.00481 -0.00459 1.78044 A22 1.89883 -0.00007 0.00000 0.00129 0.00107 1.89990 A23 2.19355 0.00004 0.00000 -0.00302 -0.00289 2.19066 A24 2.18250 0.00001 0.00000 0.00165 0.00175 2.18425 A25 2.03546 0.00003 0.00000 -0.00254 -0.00216 2.03329 A26 2.14048 -0.00002 0.00000 0.00339 0.00318 2.14367 A27 2.10724 -0.00001 0.00000 -0.00083 -0.00104 2.10620 A28 1.76822 -0.00015 0.00000 -0.02993 -0.02967 1.73855 A29 1.79011 0.00023 0.00000 -0.01613 -0.01624 1.77387 A30 1.64810 -0.00008 0.00000 -0.04498 -0.04439 1.60371 A31 2.09651 -0.00005 0.00000 0.01096 0.01012 2.10663 A32 1.97524 0.00003 0.00000 0.01622 0.01412 1.98936 A33 2.07009 0.00001 0.00000 0.02284 0.02126 2.09134 A34 1.76369 0.00030 0.00000 0.01557 0.01549 1.77918 A35 1.76276 -0.00018 0.00000 -0.02401 -0.02406 1.73870 A36 1.63690 -0.00009 0.00000 -0.03169 -0.03162 1.60528 A37 2.10368 -0.00005 0.00000 0.00154 0.00181 2.10550 A38 2.07845 -0.00001 0.00000 0.01193 0.01176 2.09020 A39 1.98310 0.00004 0.00000 0.00603 0.00515 1.98826 A40 2.03479 0.00003 0.00000 -0.00156 -0.00147 2.03332 A41 2.14443 -0.00002 0.00000 -0.00155 -0.00160 2.14284 A42 2.10395 -0.00001 0.00000 0.00311 0.00307 2.10701 A43 2.13183 0.00001 0.00000 -0.00279 -0.00299 2.12884 A44 2.01748 0.00000 0.00000 0.00120 0.00130 2.01878 A45 2.13225 -0.00001 0.00000 0.00183 0.00193 2.13418 A46 2.12971 0.00001 0.00000 -0.00037 -0.00043 2.12928 A47 2.01860 -0.00001 0.00000 -0.00004 -0.00001 2.01859 A48 2.13331 -0.00001 0.00000 0.00056 0.00059 2.13390 D1 -0.94074 0.00000 0.00000 0.05296 0.05308 -0.88765 D2 2.74066 -0.00006 0.00000 -0.03369 -0.03392 2.70674 D3 0.92308 0.00008 0.00000 0.00129 0.00140 0.92448 D4 1.18993 0.00004 0.00000 0.04472 0.04483 1.23476 D5 -1.41186 -0.00002 0.00000 -0.04193 -0.04218 -1.45403 D6 3.05374 0.00011 0.00000 -0.00695 -0.00685 3.04689 D7 -3.11309 0.00011 0.00000 0.03793 0.03798 -3.07512 D8 0.56830 0.00005 0.00000 -0.04872 -0.04903 0.51928 D9 -1.24928 0.00018 0.00000 -0.01373 -0.01370 -1.26298 D10 0.90033 0.00002 0.00000 -0.00501 -0.00505 0.89528 D11 -2.73643 0.00004 0.00000 0.02897 0.02886 -2.70757 D12 -0.94396 -0.00002 0.00000 0.02281 0.02288 -0.92107 D13 -1.23219 -0.00001 0.00000 0.00542 0.00539 -1.22680 D14 1.41424 0.00001 0.00000 0.03940 0.03930 1.45353 D15 -3.07648 -0.00005 0.00000 0.03324 0.03332 -3.04316 D16 3.07246 -0.00006 0.00000 0.01060 0.01060 3.08306 D17 -0.56430 -0.00004 0.00000 0.04458 0.04450 -0.51979 D18 1.22817 -0.00010 0.00000 0.03842 0.03853 1.26670 D19 2.89918 0.00002 0.00000 0.02890 0.02914 2.92832 D20 -0.38441 -0.00004 0.00000 0.03906 0.03927 -0.34514 D21 0.29736 -0.00006 0.00000 -0.05534 -0.05569 0.24167 D22 -2.98623 -0.00012 0.00000 -0.04518 -0.04556 -3.03179 D23 -1.72253 -0.00023 0.00000 -0.01591 -0.01594 -1.73847 D24 1.27707 -0.00029 0.00000 -0.00575 -0.00581 1.27126 D25 2.85240 0.00005 0.00000 -0.00045 -0.00038 2.85202 D26 0.67641 0.00008 0.00000 0.00617 0.00612 0.68253 D27 -1.42874 0.00004 0.00000 -0.00048 -0.00035 -1.42909 D28 -1.25777 -0.00002 0.00000 -0.00305 -0.00294 -1.26071 D29 2.84943 0.00000 0.00000 0.00358 0.00356 2.85299 D30 0.74427 -0.00004 0.00000 -0.00307 -0.00291 0.74137 D31 0.99638 -0.00005 0.00000 -0.00452 -0.00460 0.99178 D32 -1.17961 -0.00003 0.00000 0.00210 0.00190 -1.17771 D33 2.99842 -0.00007 0.00000 -0.00454 -0.00457 2.99385 D34 0.00964 -0.00002 0.00000 -0.01101 -0.01097 -0.00133 D35 -2.99909 0.00007 0.00000 -0.01060 -0.01062 -3.00971 D36 3.00798 -0.00008 0.00000 -0.00014 -0.00017 3.00781 D37 -0.00075 0.00001 0.00000 0.00027 0.00018 -0.00057 D38 0.37030 0.00005 0.00000 -0.02313 -0.02323 0.34706 D39 -2.90312 -0.00003 0.00000 -0.02397 -0.02402 -2.92713 D40 3.01579 0.00008 0.00000 0.00989 0.00980 3.02559 D41 -0.25762 0.00000 0.00000 0.00904 0.00902 -0.24860 D42 -1.25806 0.00020 0.00000 -0.01759 -0.01772 -1.27578 D43 1.75172 0.00012 0.00000 -0.01844 -0.01851 1.73321 D44 -0.68157 -0.00007 0.00000 0.00106 0.00146 -0.68012 D45 -2.85313 -0.00006 0.00000 0.00253 0.00285 -2.85029 D46 1.42362 -0.00005 0.00000 0.00800 0.00799 1.43161 D47 -2.85395 0.00000 0.00000 0.00266 0.00282 -2.85113 D48 1.25767 0.00001 0.00000 0.00413 0.00421 1.26189 D49 -0.74875 0.00002 0.00000 0.00960 0.00936 -0.73940 D50 1.17260 0.00001 0.00000 0.00786 0.00783 1.18044 D51 -0.99895 0.00003 0.00000 0.00932 0.00923 -0.98973 D52 -3.00538 0.00004 0.00000 0.01480 0.01437 -2.99101 D53 -1.74436 -0.00013 0.00000 0.00667 0.00678 -1.73758 D54 0.20821 0.00003 0.00000 -0.02953 -0.02972 0.17848 D55 2.79589 0.00003 0.00000 0.06671 0.06682 2.86272 D56 1.39491 -0.00013 0.00000 0.01628 0.01637 1.41128 D57 -2.93571 0.00003 0.00000 -0.01992 -0.02013 -2.95585 D58 -0.34803 0.00002 0.00000 0.07632 0.07641 -0.27161 D59 -0.20077 -0.00006 0.00000 0.01831 0.01825 -0.18252 D60 2.99954 -0.00002 0.00000 0.01548 0.01542 3.01495 D61 2.94310 -0.00005 0.00000 0.00889 0.00887 2.95197 D62 -0.13978 -0.00001 0.00000 0.00606 0.00604 -0.13374 D63 0.00202 0.00000 0.00000 -0.00320 -0.00309 -0.00107 D64 1.92068 -0.00002 0.00000 -0.02133 -0.02125 1.89943 D65 -1.75553 -0.00006 0.00000 0.02131 0.02146 -1.73407 D66 -1.93882 0.00005 0.00000 0.04044 0.04067 -1.89815 D67 -0.02016 0.00002 0.00000 0.02231 0.02251 0.00235 D68 2.58681 -0.00002 0.00000 0.06494 0.06522 2.65203 D69 1.78612 0.00006 0.00000 -0.05862 -0.05897 1.72715 D70 -2.57841 0.00003 0.00000 -0.07675 -0.07713 -2.65554 D71 0.02857 -0.00001 0.00000 -0.03411 -0.03442 -0.00586 D72 1.74014 0.00016 0.00000 0.00034 0.00034 1.74048 D73 -1.40688 0.00016 0.00000 0.00012 0.00012 -1.40676 D74 -0.17902 -0.00006 0.00000 -0.00278 -0.00275 -0.18177 D75 2.95715 -0.00007 0.00000 -0.00300 -0.00297 2.95417 D76 -2.81312 -0.00001 0.00000 -0.04504 -0.04511 -2.85823 D77 0.32304 -0.00002 0.00000 -0.04526 -0.04533 0.27771 D78 0.19388 0.00006 0.00000 -0.01098 -0.01101 0.18287 D79 -3.00772 0.00002 0.00000 -0.00632 -0.00636 -3.01408 D80 -2.94242 0.00006 0.00000 -0.01076 -0.01078 -2.95320 D81 0.13916 0.00003 0.00000 -0.00609 -0.00613 0.13303 D82 -0.00187 0.00001 0.00000 0.00242 0.00237 0.00050 D83 3.07715 -0.00003 0.00000 0.00541 0.00536 3.08251 D84 -3.07952 0.00004 0.00000 -0.00252 -0.00256 -3.08208 D85 -0.00050 0.00000 0.00000 0.00047 0.00044 -0.00006 Item Value Threshold Converged? Maximum Force 0.007524 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.071395 0.001800 NO RMS Displacement 0.016974 0.001200 NO Predicted change in Energy= 8.772319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730439 -0.011395 0.004075 2 1 0 -2.778320 -0.012017 -1.086209 3 1 0 -1.667508 -0.006888 0.297034 4 6 0 -3.421474 1.139285 0.700353 5 1 0 -3.259901 2.181300 0.446411 6 6 0 -3.750059 0.683702 1.989861 7 1 0 -4.083476 1.312560 2.808008 8 6 0 -3.411921 -1.167998 0.700801 9 1 0 -3.235605 -2.208832 0.451190 10 6 0 -3.743403 -0.713552 1.991059 11 1 0 -4.070290 -1.344382 2.810314 12 6 0 -6.236716 1.425556 0.387852 13 6 0 -5.252522 0.675324 -0.423111 14 6 0 -5.240182 -0.736372 -0.417215 15 6 0 -6.214606 -1.496145 0.399013 16 6 0 -7.021778 -0.710368 1.371706 17 6 0 -7.031708 0.634452 1.366725 18 1 0 -4.896664 1.214985 -1.295875 19 1 0 -4.879700 -1.276075 -1.288287 20 1 0 -7.641877 -1.293163 2.048593 21 1 0 -7.660531 1.212772 2.039390 22 8 0 -6.369051 -2.708770 0.291159 23 8 0 -6.411072 2.634885 0.271297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091335 0.000000 3 H 1.102573 1.774060 0.000000 4 C 1.512084 2.220574 2.133724 0.000000 5 H 2.298674 2.718729 2.710387 1.084613 0.000000 6 C 2.337976 3.300077 2.771209 1.406541 2.205741 7 H 3.383135 4.315421 3.725968 2.215960 2.647664 8 C 1.512473 2.220618 2.134053 2.307303 3.362383 9 H 2.298659 2.720055 2.707628 3.362517 4.390202 10 C 2.338210 3.300472 2.771000 2.280914 3.316606 11 H 3.383346 4.315932 3.725430 3.322875 4.321481 12 C 3.808686 4.024919 4.789343 2.846962 3.071808 13 C 2.648580 2.652134 3.719724 2.197764 2.644725 14 C 2.646108 2.651982 3.715683 2.841610 3.630450 15 C 3.807871 4.026982 4.785853 3.851997 4.717640 16 C 4.557913 4.953381 5.506180 4.102941 4.834215 17 C 4.557944 4.952385 5.507286 3.705765 4.179263 18 H 2.808275 2.457006 3.802339 2.483313 2.578433 19 H 2.808726 2.460585 3.800297 3.451822 4.193610 20 H 5.472221 5.926424 6.357322 5.054340 5.817266 21 H 5.472376 5.924987 6.359222 4.446125 4.779244 22 O 4.538474 4.697124 5.422611 4.864481 5.796870 23 O 4.541065 4.695296 5.429644 3.370253 3.188461 6 7 8 9 10 6 C 0.000000 7 H 1.084432 0.000000 8 C 2.281404 3.323323 0.000000 9 H 3.316463 4.321305 1.084771 0.000000 10 C 1.397270 2.210924 1.407540 2.205657 0.000000 11 H 2.211066 2.656975 2.216891 2.647535 1.084426 12 C 3.049630 3.241352 3.847586 4.713751 3.655498 13 C 2.842517 3.494691 2.837045 3.626391 3.167749 14 C 3.167190 3.992261 2.186046 2.634500 2.835604 15 C 3.654658 4.270105 2.837921 3.063510 3.042024 16 C 3.609666 3.845623 3.700082 4.174668 3.336368 17 C 3.340651 3.351000 4.098187 4.830411 3.608304 18 H 3.520373 4.184812 3.445255 4.187347 3.981608 19 H 3.982847 4.910666 2.474374 2.568825 3.515923 20 H 4.365511 4.475346 4.441253 4.775498 3.941745 21 H 3.946411 3.660062 5.050799 5.814613 4.365427 22 O 4.610160 5.265878 3.359524 3.177111 3.710065 23 O 3.720426 3.687973 4.862232 5.794614 4.613683 11 12 13 14 15 11 H 0.000000 12 C 4.270161 0.000000 13 C 3.991481 1.479576 0.000000 14 C 3.486440 2.512995 1.411762 0.000000 15 C 3.230402 2.921806 2.513319 1.480873 0.000000 16 C 3.344076 2.479206 2.876070 2.524876 1.488323 17 C 3.843141 1.488640 2.524022 2.875964 2.478622 18 H 4.908568 2.162178 1.086088 2.167451 3.458301 19 H 4.178318 3.456840 2.166907 1.086275 2.162727 20 H 3.652270 3.481949 3.961474 3.486884 2.190758 21 H 4.474728 2.190915 3.485867 3.961333 3.481346 22 O 3.673146 4.137573 3.634407 2.380440 1.227169 23 O 5.268817 1.227380 2.379983 3.634612 4.137671 16 17 18 19 20 16 C 0.000000 17 C 1.344866 0.000000 18 H 3.916514 3.461917 0.000000 19 H 3.461805 3.915398 2.491130 0.000000 20 H 1.087358 2.133765 5.001247 4.331822 0.000000 21 H 2.133606 1.087359 4.331623 5.000082 2.506021 22 O 2.363735 3.573946 4.481346 2.601045 2.590869 23 O 3.574154 2.363658 2.601072 4.480292 4.483661 21 22 23 21 H 0.000000 22 O 4.483606 0.000000 23 O 2.590310 5.343857 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 -2.384404 -0.007941 -0.657009 2 1 0 -2.333217 -0.011551 -1.747137 3 1 0 -3.448228 -0.006921 -0.367275 4 6 0 -1.700313 -1.158919 0.045606 5 1 0 -1.865482 -2.201180 -0.204986 6 6 0 -1.373730 -0.699948 1.334421 7 1 0 -1.045434 -1.327166 2.155891 8 6 0 -1.700194 1.148370 0.037523 9 1 0 -1.871388 2.189002 -0.216458 10 6 0 -1.374532 0.697316 1.330451 11 1 0 -1.047488 1.329798 2.148367 12 6 0 1.114638 -1.458111 -0.257262 13 6 0 0.136061 -0.706775 -1.073977 14 6 0 0.129621 0.704973 -1.073321 15 6 0 1.104744 1.463678 -0.256934 16 6 0 1.905663 0.678135 0.721103 17 6 0 1.909970 -0.666725 0.721107 18 1 0 -0.219410 -1.248166 -1.945827 19 1 0 -0.225953 1.242954 -1.947470 20 1 0 2.526145 1.260830 1.397723 21 1 0 2.534321 -1.245177 1.397811 22 8 0 1.264598 2.675239 -0.368784 23 8 0 1.284276 -2.668582 -0.368827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0454062 0.9913585 0.6670652 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.7780390484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.21D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\yr3 comp lab\ex2 exo TS dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000904 0.001326 0.001280 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.529169184 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504005 -0.000019839 0.000010683 2 1 -0.000000413 0.000022469 -0.000030167 3 1 -0.000007633 -0.000019321 -0.000043340 4 6 -0.000766514 0.000006316 -0.001185859 5 1 0.000092786 0.000069071 0.000041829 6 6 -0.000299598 0.000033806 0.000650425 7 1 0.000050806 0.000011103 0.000038585 8 6 -0.000695186 -0.000011466 -0.000783173 9 1 0.000052935 -0.000005282 0.000021637 10 6 -0.000080061 -0.000088669 0.000375326 11 1 0.000059575 -0.000006898 0.000027984 12 6 -0.000337702 0.000138644 0.000168237 13 6 0.000950286 0.000849877 0.000475458 14 6 0.000771429 -0.000958012 0.000484922 15 6 -0.000212218 -0.000046767 -0.000021166 16 6 -0.000027957 -0.000118723 0.000019768 17 6 -0.000039718 0.000128396 -0.000019745 18 1 -0.000051344 -0.000007766 -0.000147341 19 1 -0.000082087 0.000035494 -0.000081326 20 1 -0.000002167 0.000000089 0.000000147 21 1 -0.000000533 0.000004837 -0.000001432 22 8 0.000046574 0.000026540 -0.000004219 23 8 0.000074735 -0.000043898 0.000002769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185859 RMS 0.000339156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778762 RMS 0.000130003 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 --- -0.02726 0.00224 0.00485 0.00570 0.00830 Eigenvalues --- 0.01276 0.01288 0.01517 0.01573 0.01703 Eigenvalues --- 0.02021 0.02161 0.02338 0.02609 0.02789 Eigenvalues --- 0.03088 0.03444 0.03586 0.03693 0.04021 Eigenvalues --- 0.04138 0.04379 0.04885 0.05145 0.05374 Eigenvalues --- 0.06141 0.07296 0.07857 0.08291 0.09297 Eigenvalues --- 0.10258 0.10355 0.10952 0.11979 0.13394 Eigenvalues --- 0.15638 0.16021 0.17792 0.20733 0.21642 Eigenvalues --- 0.22871 0.24896 0.25350 0.28524 0.30478 Eigenvalues --- 0.30703 0.31354 0.31638 0.32654 0.34825 Eigenvalues --- 0.35764 0.35963 0.36141 0.36181 0.36553 Eigenvalues --- 0.36667 0.36693 0.37003 0.37857 0.43368 Eigenvalues --- 0.55565 0.81304 0.81728 Eigenvectors required to have negative eigenvalues: R12 R7 D70 D68 D17 1 0.58272 0.56588 -0.14478 0.14368 0.14222 D8 R17 D58 D77 D5 1 -0.14211 -0.11834 0.11593 -0.11434 -0.10158 RFO step: Lambda0=4.931159292D-05 Lambda=-1.18474512D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400392 RMS(Int)= 0.00001417 Iteration 2 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06232 0.00003 0.00000 0.00003 0.00003 2.06235 R2 2.08356 -0.00002 0.00000 0.00007 0.00007 2.08363 R3 2.85742 0.00024 0.00000 0.00035 0.00034 2.85777 R4 2.85816 0.00025 0.00000 -0.00090 -0.00088 2.85728 R5 2.04962 0.00007 0.00000 0.00019 0.00019 2.04981 R6 2.65798 0.00067 0.00000 -0.00088 -0.00089 2.65709 R7 4.15317 -0.00078 0.00000 0.00322 0.00323 4.15640 R8 2.04928 0.00002 0.00000 -0.00001 -0.00001 2.04927 R9 2.64046 0.00013 0.00000 0.00329 0.00329 2.64374 R10 2.04992 0.00001 0.00000 -0.00024 -0.00024 2.04968 R11 2.65986 0.00044 0.00000 -0.00381 -0.00380 2.65606 R12 4.13103 -0.00064 0.00000 0.04039 0.04038 4.17141 R13 2.04927 0.00001 0.00000 0.00001 0.00001 2.04928 R14 2.79599 0.00028 0.00000 0.00196 0.00196 2.79795 R15 2.81312 0.00003 0.00000 -0.00043 -0.00043 2.81269 R16 2.31941 -0.00005 0.00000 -0.00027 -0.00027 2.31914 R17 2.66784 0.00070 0.00000 -0.00272 -0.00272 2.66513 R18 2.05241 0.00010 0.00000 0.00027 0.00027 2.05267 R19 2.79844 0.00010 0.00000 -0.00179 -0.00179 2.79665 R20 2.05276 0.00002 0.00000 -0.00024 -0.00024 2.05252 R21 2.81252 0.00009 0.00000 0.00049 0.00049 2.81301 R22 2.31901 -0.00003 0.00000 0.00037 0.00037 2.31938 R23 2.54143 0.00021 0.00000 0.00017 0.00017 2.54160 R24 2.05481 0.00000 0.00000 -0.00001 -0.00001 2.05480 R25 2.05481 0.00000 0.00000 -0.00002 -0.00002 2.05479 A1 1.88362 -0.00002 0.00000 -0.00079 -0.00079 1.88283 A2 2.02686 -0.00003 0.00000 0.00016 0.00016 2.02702 A3 2.02640 0.00001 0.00000 0.00069 0.00068 2.02708 A4 1.89138 0.00006 0.00000 -0.00092 -0.00092 1.89045 A5 1.89136 0.00002 0.00000 -0.00065 -0.00065 1.89071 A6 1.73544 -0.00003 0.00000 0.00149 0.00149 1.73693 A7 2.15941 -0.00001 0.00000 -0.00004 -0.00003 2.15938 A8 1.85713 0.00001 0.00000 0.00077 0.00076 1.85789 A9 1.55551 0.00008 0.00000 0.00237 0.00237 1.55788 A10 2.16595 -0.00003 0.00000 -0.00058 -0.00058 2.16537 A11 1.77955 0.00002 0.00000 -0.00148 -0.00149 1.77807 A12 1.77792 -0.00002 0.00000 -0.00071 -0.00071 1.77721 A13 2.18422 0.00005 0.00000 0.00039 0.00039 2.18461 A14 1.90030 -0.00008 0.00000 -0.00017 -0.00017 1.90013 A15 2.19039 0.00004 0.00000 -0.00001 -0.00001 2.19038 A16 2.15856 -0.00003 0.00000 0.00150 0.00146 2.16002 A17 1.85614 0.00004 0.00000 0.00247 0.00244 1.85858 A18 1.56104 0.00005 0.00000 -0.00690 -0.00689 1.55415 A19 2.16397 -0.00004 0.00000 0.00267 0.00264 2.16661 A20 1.78002 0.00002 0.00000 -0.00204 -0.00203 1.77799 A21 1.78044 0.00000 0.00000 -0.00528 -0.00528 1.77516 A22 1.89990 0.00001 0.00000 0.00039 0.00040 1.90030 A23 2.19066 -0.00001 0.00000 -0.00034 -0.00035 2.19031 A24 2.18425 0.00000 0.00000 0.00040 0.00039 2.18465 A25 2.03329 -0.00001 0.00000 0.00006 0.00006 2.03336 A26 2.14367 -0.00005 0.00000 -0.00093 -0.00093 2.14274 A27 2.10620 0.00006 0.00000 0.00087 0.00087 2.10707 A28 1.73855 0.00009 0.00000 -0.00220 -0.00220 1.73635 A29 1.77387 0.00002 0.00000 0.00394 0.00394 1.77781 A30 1.60371 -0.00002 0.00000 -0.00291 -0.00291 1.60080 A31 2.10663 -0.00008 0.00000 -0.00038 -0.00037 2.10626 A32 1.98936 0.00005 0.00000 0.00041 0.00040 1.98976 A33 2.09134 -0.00001 0.00000 0.00037 0.00037 2.09171 A34 1.77918 -0.00004 0.00000 -0.00488 -0.00488 1.77430 A35 1.73870 0.00012 0.00000 -0.00274 -0.00273 1.73597 A36 1.60528 0.00001 0.00000 -0.00588 -0.00587 1.59941 A37 2.10550 -0.00006 0.00000 0.00152 0.00150 2.10699 A38 2.09020 -0.00001 0.00000 0.00240 0.00236 2.09256 A39 1.98826 0.00003 0.00000 0.00244 0.00241 1.99066 A40 2.03332 0.00002 0.00000 -0.00003 -0.00002 2.03330 A41 2.14284 -0.00005 0.00000 0.00042 0.00042 2.14326 A42 2.10701 0.00003 0.00000 -0.00041 -0.00041 2.10660 A43 2.12884 0.00007 0.00000 0.00035 0.00035 2.12919 A44 2.01878 -0.00003 0.00000 -0.00019 -0.00019 2.01859 A45 2.13418 -0.00004 0.00000 -0.00013 -0.00013 2.13405 A46 2.12928 0.00005 0.00000 -0.00040 -0.00040 2.12888 A47 2.01859 -0.00003 0.00000 0.00016 0.00016 2.01875 A48 2.13390 -0.00002 0.00000 0.00030 0.00030 2.13421 D1 -0.88765 -0.00005 0.00000 -0.00427 -0.00426 -0.89192 D2 2.70674 0.00003 0.00000 -0.00445 -0.00444 2.70230 D3 0.92448 0.00002 0.00000 -0.00445 -0.00445 0.92003 D4 1.23476 -0.00005 0.00000 -0.00591 -0.00591 1.22885 D5 -1.45403 0.00003 0.00000 -0.00609 -0.00608 -1.46012 D6 3.04689 0.00002 0.00000 -0.00609 -0.00609 3.04080 D7 -3.07512 -0.00002 0.00000 -0.00628 -0.00628 -3.08139 D8 0.51928 0.00006 0.00000 -0.00646 -0.00645 0.51282 D9 -1.26298 0.00005 0.00000 -0.00646 -0.00646 -1.26944 D10 0.89528 0.00004 0.00000 -0.00852 -0.00852 0.88676 D11 -2.70757 -0.00002 0.00000 0.00588 0.00589 -2.70168 D12 -0.92107 -0.00001 0.00000 -0.00156 -0.00156 -0.92263 D13 -1.22680 0.00005 0.00000 -0.00745 -0.00745 -1.23425 D14 1.45353 -0.00002 0.00000 0.00695 0.00695 1.46049 D15 -3.04316 -0.00001 0.00000 -0.00049 -0.00049 -3.04365 D16 3.08306 -0.00001 0.00000 -0.00687 -0.00687 3.07619 D17 -0.51979 -0.00008 0.00000 0.00753 0.00754 -0.51225 D18 1.26670 -0.00006 0.00000 0.00009 0.00009 1.26679 D19 2.92832 -0.00007 0.00000 0.00115 0.00114 2.92946 D20 -0.34514 -0.00003 0.00000 0.00281 0.00281 -0.34233 D21 0.24167 0.00000 0.00000 0.00078 0.00078 0.24245 D22 -3.03179 0.00004 0.00000 0.00245 0.00245 -3.02933 D23 -1.73847 0.00001 0.00000 0.00362 0.00362 -1.73484 D24 1.27126 0.00005 0.00000 0.00529 0.00529 1.27655 D25 2.85202 -0.00005 0.00000 -0.00164 -0.00164 2.85038 D26 0.68253 -0.00001 0.00000 -0.00179 -0.00180 0.68073 D27 -1.42909 0.00001 0.00000 -0.00206 -0.00206 -1.43115 D28 -1.26071 -0.00004 0.00000 -0.00128 -0.00128 -1.26199 D29 2.85299 0.00001 0.00000 -0.00143 -0.00144 2.85155 D30 0.74137 0.00002 0.00000 -0.00170 -0.00170 0.73967 D31 0.99178 -0.00008 0.00000 -0.00290 -0.00289 0.98888 D32 -1.17771 -0.00003 0.00000 -0.00305 -0.00305 -1.18076 D33 2.99385 -0.00002 0.00000 -0.00331 -0.00331 2.99054 D34 -0.00133 -0.00002 0.00000 0.00259 0.00259 0.00126 D35 -3.00971 -0.00003 0.00000 -0.00097 -0.00096 -3.01068 D36 3.00781 0.00002 0.00000 0.00431 0.00431 3.01212 D37 -0.00057 0.00001 0.00000 0.00075 0.00075 0.00018 D38 0.34706 0.00006 0.00000 -0.00661 -0.00661 0.34045 D39 -2.92713 0.00007 0.00000 -0.00314 -0.00314 -2.93027 D40 3.02559 0.00000 0.00000 0.00745 0.00746 3.03305 D41 -0.24860 0.00001 0.00000 0.01092 0.01093 -0.23767 D42 -1.27578 0.00000 0.00000 0.00180 0.00180 -1.27398 D43 1.73321 0.00001 0.00000 0.00527 0.00527 1.73848 D44 -0.68012 0.00000 0.00000 -0.00188 -0.00188 -0.68200 D45 -2.85029 0.00003 0.00000 -0.00079 -0.00080 -2.85109 D46 1.43161 -0.00002 0.00000 -0.00178 -0.00178 1.42983 D47 -2.85113 0.00001 0.00000 -0.00142 -0.00142 -2.85255 D48 1.26189 0.00004 0.00000 -0.00034 -0.00034 1.26155 D49 -0.73940 -0.00001 0.00000 -0.00132 -0.00132 -0.74071 D50 1.18044 0.00005 0.00000 -0.00114 -0.00113 1.17931 D51 -0.98973 0.00009 0.00000 -0.00005 -0.00005 -0.98978 D52 -2.99101 0.00004 0.00000 -0.00104 -0.00103 -2.99204 D53 -1.73758 -0.00006 0.00000 -0.00344 -0.00344 -1.74102 D54 0.17848 -0.00001 0.00000 -0.00027 -0.00027 0.17822 D55 2.86272 -0.00009 0.00000 0.00074 0.00074 2.86346 D56 1.41128 -0.00005 0.00000 -0.00399 -0.00399 1.40728 D57 -2.95585 0.00000 0.00000 -0.00082 -0.00082 -2.95667 D58 -0.27161 -0.00008 0.00000 0.00019 0.00019 -0.27143 D59 -0.18252 -0.00001 0.00000 0.00303 0.00303 -0.17949 D60 3.01495 0.00000 0.00000 0.00177 0.00177 3.01673 D61 2.95197 -0.00002 0.00000 0.00357 0.00357 2.95554 D62 -0.13374 -0.00001 0.00000 0.00231 0.00231 -0.13142 D63 -0.00107 0.00000 0.00000 0.00161 0.00160 0.00054 D64 1.89943 0.00010 0.00000 -0.00455 -0.00455 1.89488 D65 -1.73407 0.00002 0.00000 0.01088 0.01089 -1.72319 D66 -1.89815 -0.00008 0.00000 0.00173 0.00173 -1.89642 D67 0.00235 0.00001 0.00000 -0.00442 -0.00442 -0.00207 D68 2.65203 -0.00007 0.00000 0.01101 0.01101 2.66305 D69 1.72715 -0.00001 0.00000 0.00067 0.00067 1.72782 D70 -2.65554 0.00008 0.00000 -0.00548 -0.00549 -2.66102 D71 -0.00586 0.00000 0.00000 0.00994 0.00995 0.00409 D72 1.74048 0.00000 0.00000 -0.00076 -0.00077 1.73971 D73 -1.40676 0.00000 0.00000 -0.00288 -0.00288 -1.40965 D74 -0.18177 -0.00001 0.00000 0.00652 0.00653 -0.17524 D75 2.95417 -0.00001 0.00000 0.00441 0.00441 2.95859 D76 -2.85823 0.00008 0.00000 -0.00807 -0.00807 -2.86630 D77 0.27771 0.00008 0.00000 -0.01018 -0.01019 0.26752 D78 0.18287 0.00002 0.00000 -0.00399 -0.00399 0.17888 D79 -3.01408 0.00001 0.00000 -0.00347 -0.00347 -3.01755 D80 -2.95320 0.00002 0.00000 -0.00193 -0.00193 -2.95513 D81 0.13303 0.00001 0.00000 -0.00141 -0.00141 0.13163 D82 0.00050 0.00000 0.00000 -0.00073 -0.00073 -0.00023 D83 3.08251 -0.00001 0.00000 0.00060 0.00060 3.08311 D84 -3.08208 0.00002 0.00000 -0.00129 -0.00129 -3.08336 D85 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.019205 0.001800 NO RMS Displacement 0.004008 0.001200 NO Predicted change in Energy= 1.876566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728884 -0.012850 0.004557 2 1 0 -2.779354 -0.017374 -1.085616 3 1 0 -1.665026 -0.002490 0.294124 4 6 0 -3.421590 1.138286 0.698814 5 1 0 -3.260730 2.180186 0.443534 6 6 0 -3.751304 0.685177 1.988394 7 1 0 -4.087018 1.314958 2.804879 8 6 0 -3.401759 -1.170151 0.707447 9 1 0 -3.227071 -2.211038 0.457458 10 6 0 -3.740179 -0.713780 1.993023 11 1 0 -4.066048 -1.343339 2.813666 12 6 0 -6.236813 1.426128 0.390724 13 6 0 -5.255091 0.674970 -0.424256 14 6 0 -5.247479 -0.735333 -0.422567 15 6 0 -6.218475 -1.495655 0.395512 16 6 0 -7.024789 -0.710460 1.369782 17 6 0 -7.033365 0.634465 1.367528 18 1 0 -4.897452 1.216455 -1.295336 19 1 0 -4.880644 -1.275747 -1.290380 20 1 0 -7.645127 -1.293873 2.045907 21 1 0 -7.661052 1.212330 2.041628 22 8 0 -6.373380 -2.708387 0.287299 23 8 0 -6.406171 2.636387 0.278024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091350 0.000000 3 H 1.102611 1.773593 0.000000 4 C 1.512265 2.220856 2.133227 0.000000 5 H 2.298906 2.720164 2.707890 1.084712 0.000000 6 C 2.338416 3.299666 2.774165 1.406071 2.205064 7 H 3.383697 4.315211 3.729022 2.215744 2.647135 8 C 1.512005 2.220666 2.133192 2.308538 3.363673 9 H 2.298987 2.719135 2.710046 3.363638 4.391376 10 C 2.338379 3.299422 2.774609 2.281803 3.317503 11 H 3.383682 4.314877 3.729729 3.323611 4.322187 12 C 3.811213 4.027070 4.790774 2.846621 3.070580 13 C 2.653055 2.654432 3.723385 2.199471 2.645035 14 C 2.654758 2.654569 3.726215 2.846369 3.632844 15 C 3.811667 4.025743 4.793092 3.853856 4.718302 16 C 4.561282 4.953086 5.512288 4.105009 4.835484 17 C 4.561278 4.953727 5.511531 3.707551 4.180406 18 H 2.811334 2.460214 3.802735 2.482119 2.575133 19 H 2.811022 2.457815 3.804214 3.451563 4.192142 20 H 5.475178 5.925507 6.363806 5.056513 5.818902 21 H 5.475126 5.926449 6.362538 4.447660 4.780532 22 O 4.541829 4.695047 5.430518 4.866138 5.797513 23 O 4.540449 4.696356 5.426084 3.365873 3.182658 6 7 8 9 10 6 C 0.000000 7 H 1.084425 0.000000 8 C 2.281502 3.323338 0.000000 9 H 3.317627 4.322331 1.084646 0.000000 10 C 1.399009 2.212507 1.405528 2.205226 0.000000 11 H 2.212469 2.658395 2.215273 2.647357 1.084431 12 C 3.046196 3.234520 3.857267 4.721438 3.657833 13 C 2.842949 3.493035 2.849573 3.635840 3.172826 14 C 3.173188 3.995845 2.207415 2.652207 2.847366 15 C 3.657900 4.271733 2.852569 3.076380 3.050462 16 C 3.611950 3.846078 3.711651 4.184105 3.343217 17 C 3.340654 3.348135 4.108639 4.838698 3.613043 18 H 3.518351 4.180702 3.456027 4.196448 3.984770 19 H 3.983841 4.910473 2.487884 2.581475 3.520966 20 H 4.368272 4.476849 4.451175 4.783679 3.948154 21 H 3.945485 3.656064 5.059430 5.821446 4.368696 22 O 4.613598 5.268109 3.372422 3.189917 3.717755 23 O 3.712264 3.675546 4.868329 5.799690 4.612196 11 12 13 14 15 11 H 0.000000 12 C 4.272331 0.000000 13 C 3.996441 1.480611 0.000000 14 C 3.498379 2.512397 1.410325 0.000000 15 C 3.240927 2.921845 2.512319 1.479925 0.000000 16 C 3.352534 2.478804 2.875729 2.524275 1.488581 17 C 3.848116 1.488412 2.524755 2.875791 2.479168 18 H 4.911993 2.163481 1.086228 2.166499 3.458267 19 H 4.184654 3.459109 2.166951 1.086146 2.163420 20 H 3.660834 3.481578 3.961101 3.486266 2.190857 21 H 4.477895 2.190810 3.486831 3.961185 3.481940 22 O 3.683703 4.138063 3.633729 2.380022 1.227365 23 O 5.267246 1.227237 2.380197 3.633440 4.137971 16 17 18 19 20 16 C 0.000000 17 C 1.344954 0.000000 18 H 3.916812 3.462900 0.000000 19 H 3.463144 3.917600 2.492263 0.000000 20 H 1.087353 2.133762 5.001537 4.332840 0.000000 21 H 2.133853 1.087350 4.332762 5.002347 2.506257 22 O 2.363856 3.574512 4.481906 2.601882 2.590539 23 O 3.574354 2.363912 2.601519 4.482400 4.484123 21 22 23 21 H 0.000000 22 O 4.484171 0.000000 23 O 2.590939 5.344882 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 -2.385672 0.002320 -0.658500 2 1 0 -2.331028 0.004528 -1.748479 3 1 0 -3.450671 0.000269 -0.372974 4 6 0 -1.704067 -1.152616 0.040415 5 1 0 -1.871589 -2.193765 -0.213645 6 6 0 -1.375944 -0.699633 1.330445 7 1 0 -1.047960 -1.330398 2.149310 8 6 0 -1.707009 1.155915 0.044916 9 1 0 -1.873111 2.197606 -0.207566 10 6 0 -1.376831 0.699374 1.332573 11 1 0 -1.049477 1.327994 2.153345 12 6 0 1.110121 -1.461618 -0.256430 13 6 0 0.137036 -0.704747 -1.076467 14 6 0 0.139756 0.705575 -1.077286 15 6 0 1.113183 1.460225 -0.256846 16 6 0 1.910011 0.670886 0.721869 17 6 0 1.908737 -0.674068 0.722011 18 1 0 -0.221249 -1.245152 -1.947952 19 1 0 -0.219806 1.247111 -1.947439 20 1 0 2.532035 1.250946 1.399329 21 1 0 2.529605 -1.255309 1.399515 22 8 0 1.277384 2.671595 -0.366599 23 8 0 1.271030 -2.673284 -0.366357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448360 0.9892544 0.6660921 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.3372455650 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\yr3 comp lab\ex2 exo TS dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000569 0.000399 0.001821 Ang= -0.22 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529147156 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068902 0.000006158 0.000011679 2 1 -0.000008298 -0.000003103 -0.000010240 3 1 -0.000003093 -0.000000062 -0.000016643 4 6 -0.000035989 0.000042931 -0.000007629 5 1 0.000003703 -0.000002311 -0.000010761 6 6 -0.000022136 0.000042745 -0.000020616 7 1 0.000013660 0.000001394 0.000005496 8 6 -0.000127457 -0.000034117 -0.000187271 9 1 0.000019032 -0.000012239 0.000002515 10 6 -0.000057460 -0.000023344 0.000081115 11 1 0.000007255 -0.000001196 0.000006536 12 6 -0.000031629 0.000009496 0.000005763 13 6 0.000052618 0.000046288 0.000016741 14 6 0.000168759 -0.000032687 0.000071823 15 6 -0.000057774 -0.000038258 0.000048226 16 6 -0.000016640 -0.000010971 0.000000293 17 6 -0.000010428 0.000006718 0.000009425 18 1 0.000009665 -0.000000475 0.000006856 19 1 -0.000003658 -0.000004310 -0.000017138 20 1 0.000000747 0.000000628 0.000001510 21 1 0.000000441 -0.000001487 0.000001984 22 8 0.000020614 0.000037760 0.000002213 23 8 0.000009167 -0.000029557 -0.000001874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187271 RMS 0.000042950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138607 RMS 0.000018501 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 --- -0.02526 0.00273 0.00485 0.00567 0.00832 Eigenvalues --- 0.01276 0.01288 0.01513 0.01573 0.01705 Eigenvalues --- 0.02020 0.02161 0.02337 0.02608 0.02788 Eigenvalues --- 0.03085 0.03444 0.03588 0.03693 0.04018 Eigenvalues --- 0.04138 0.04379 0.04884 0.05145 0.05374 Eigenvalues --- 0.06144 0.07296 0.07854 0.08292 0.09296 Eigenvalues --- 0.10258 0.10355 0.10952 0.11978 0.13393 Eigenvalues --- 0.15639 0.16020 0.17791 0.20734 0.21649 Eigenvalues --- 0.22875 0.24897 0.25349 0.28524 0.30488 Eigenvalues --- 0.30705 0.31365 0.31642 0.32654 0.34825 Eigenvalues --- 0.35764 0.35963 0.36141 0.36181 0.36553 Eigenvalues --- 0.36668 0.36694 0.37004 0.37858 0.43392 Eigenvalues --- 0.55566 0.81308 0.81730 Eigenvectors required to have negative eigenvalues: R7 R12 D70 D8 D17 1 0.58270 0.55634 -0.15026 -0.14469 0.14423 D68 D58 R17 D77 D5 1 0.14343 0.12207 -0.11748 -0.11192 -0.10612 RFO step: Lambda0=5.892723554D-07 Lambda=-1.79672236D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169560 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06235 0.00001 0.00000 0.00003 0.00003 2.06238 R2 2.08363 -0.00001 0.00000 -0.00001 -0.00001 2.08362 R3 2.85777 0.00005 0.00000 -0.00031 -0.00031 2.85746 R4 2.85728 0.00004 0.00000 0.00038 0.00038 2.85765 R5 2.04981 0.00000 0.00000 -0.00009 -0.00009 2.04972 R6 2.65709 0.00000 0.00000 -0.00097 -0.00097 2.65612 R7 4.15640 -0.00005 0.00000 0.01188 0.01188 4.16828 R8 2.04927 0.00000 0.00000 0.00001 0.00001 2.04928 R9 2.64374 0.00005 0.00000 0.00038 0.00038 2.64413 R10 2.04968 0.00001 0.00000 0.00009 0.00009 2.04977 R11 2.65606 0.00009 0.00000 0.00042 0.00042 2.65648 R12 4.17141 -0.00014 0.00000 -0.00834 -0.00834 4.16307 R13 2.04928 0.00000 0.00000 0.00000 0.00000 2.04927 R14 2.79795 0.00002 0.00000 -0.00081 -0.00081 2.79714 R15 2.81269 0.00002 0.00000 0.00022 0.00022 2.81291 R16 2.31914 -0.00003 0.00000 0.00013 0.00013 2.31927 R17 2.66513 0.00003 0.00000 -0.00046 -0.00046 2.66467 R18 2.05267 0.00000 0.00000 -0.00012 -0.00012 2.05256 R19 2.79665 0.00006 0.00000 0.00099 0.00099 2.79764 R20 2.05252 0.00001 0.00000 0.00010 0.00010 2.05262 R21 2.81301 0.00000 0.00000 -0.00021 -0.00021 2.81280 R22 2.31938 -0.00004 0.00000 -0.00020 -0.00020 2.31918 R23 2.54160 0.00001 0.00000 -0.00001 -0.00001 2.54158 R24 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R25 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 A1 1.88283 0.00000 0.00000 -0.00011 -0.00011 1.88272 A2 2.02702 0.00000 0.00000 0.00001 0.00000 2.02702 A3 2.02708 -0.00001 0.00000 -0.00009 -0.00009 2.02699 A4 1.89045 0.00000 0.00000 0.00018 0.00018 1.89064 A5 1.89071 0.00001 0.00000 -0.00017 -0.00017 1.89055 A6 1.73693 0.00000 0.00000 0.00020 0.00020 1.73713 A7 2.15938 0.00000 0.00000 0.00052 0.00051 2.15990 A8 1.85789 0.00001 0.00000 0.00060 0.00059 1.85848 A9 1.55788 -0.00001 0.00000 -0.00277 -0.00277 1.55511 A10 2.16537 0.00000 0.00000 0.00109 0.00109 2.16645 A11 1.77807 0.00002 0.00000 -0.00035 -0.00035 1.77771 A12 1.77721 -0.00002 0.00000 -0.00181 -0.00181 1.77540 A13 2.18461 0.00000 0.00000 0.00008 0.00008 2.18468 A14 1.90013 0.00001 0.00000 0.00016 0.00016 1.90029 A15 2.19038 -0.00001 0.00000 -0.00011 -0.00011 2.19028 A16 2.16002 0.00000 0.00000 -0.00041 -0.00041 2.15961 A17 1.85858 -0.00001 0.00000 -0.00034 -0.00034 1.85824 A18 1.55415 0.00001 0.00000 0.00226 0.00226 1.55641 A19 2.16661 0.00000 0.00000 -0.00063 -0.00063 2.16598 A20 1.77799 0.00001 0.00000 -0.00001 -0.00001 1.77798 A21 1.77516 -0.00001 0.00000 0.00091 0.00091 1.77607 A22 1.90030 -0.00002 0.00000 -0.00007 -0.00007 1.90023 A23 2.19031 0.00001 0.00000 0.00000 0.00000 2.19031 A24 2.18465 0.00001 0.00000 0.00003 0.00003 2.18467 A25 2.03336 0.00002 0.00000 0.00006 0.00006 2.03342 A26 2.14274 -0.00002 0.00000 0.00025 0.00025 2.14299 A27 2.10707 0.00000 0.00000 -0.00032 -0.00032 2.10676 A28 1.73635 0.00002 0.00000 -0.00057 -0.00057 1.73579 A29 1.77781 0.00000 0.00000 -0.00235 -0.00235 1.77546 A30 1.60080 -0.00001 0.00000 -0.00169 -0.00169 1.59911 A31 2.10626 -0.00001 0.00000 0.00057 0.00057 2.10683 A32 1.98976 0.00001 0.00000 0.00074 0.00073 1.99050 A33 2.09171 0.00000 0.00000 0.00084 0.00083 2.09255 A34 1.77430 0.00002 0.00000 0.00239 0.00239 1.77669 A35 1.73597 0.00000 0.00000 0.00013 0.00013 1.73610 A36 1.59941 -0.00002 0.00000 0.00027 0.00027 1.59967 A37 2.10699 -0.00002 0.00000 -0.00050 -0.00050 2.10650 A38 2.09256 0.00000 0.00000 -0.00032 -0.00032 2.09224 A39 1.99066 0.00001 0.00000 -0.00050 -0.00051 1.99016 A40 2.03330 0.00002 0.00000 0.00015 0.00015 2.03345 A41 2.14326 -0.00002 0.00000 -0.00047 -0.00047 2.14279 A42 2.10660 0.00001 0.00000 0.00032 0.00032 2.10692 A43 2.12919 -0.00001 0.00000 -0.00025 -0.00025 2.12894 A44 2.01859 0.00000 0.00000 0.00011 0.00011 2.01870 A45 2.13405 0.00000 0.00000 0.00015 0.00015 2.13420 A46 2.12888 0.00000 0.00000 0.00017 0.00017 2.12905 A47 2.01875 0.00000 0.00000 -0.00010 -0.00010 2.01865 A48 2.13421 0.00000 0.00000 -0.00007 -0.00007 2.13414 D1 -0.89192 0.00000 0.00000 0.00380 0.00380 -0.88812 D2 2.70230 -0.00001 0.00000 -0.00113 -0.00113 2.70117 D3 0.92003 0.00001 0.00000 0.00156 0.00156 0.92159 D4 1.22885 0.00000 0.00000 0.00380 0.00380 1.23265 D5 -1.46012 -0.00001 0.00000 -0.00113 -0.00113 -1.46125 D6 3.04080 0.00001 0.00000 0.00156 0.00156 3.04236 D7 -3.08139 0.00001 0.00000 0.00377 0.00377 -3.07762 D8 0.51282 0.00000 0.00000 -0.00116 -0.00117 0.51166 D9 -1.26944 0.00002 0.00000 0.00152 0.00152 -1.26792 D10 0.88676 0.00001 0.00000 0.00339 0.00339 0.89016 D11 -2.70168 0.00001 0.00000 0.00031 0.00031 -2.70138 D12 -0.92263 -0.00001 0.00000 0.00192 0.00192 -0.92072 D13 -1.23425 0.00001 0.00000 0.00373 0.00373 -1.23052 D14 1.46049 0.00001 0.00000 0.00064 0.00064 1.46113 D15 -3.04365 0.00000 0.00000 0.00225 0.00225 -3.04139 D16 3.07619 0.00000 0.00000 0.00349 0.00349 3.07969 D17 -0.51225 0.00000 0.00000 0.00041 0.00041 -0.51185 D18 1.26679 -0.00001 0.00000 0.00202 0.00202 1.26881 D19 2.92946 0.00000 0.00000 0.00074 0.00074 2.93020 D20 -0.34233 0.00000 0.00000 0.00178 0.00178 -0.34054 D21 0.24245 -0.00001 0.00000 -0.00403 -0.00403 0.23843 D22 -3.02933 -0.00001 0.00000 -0.00298 -0.00298 -3.03232 D23 -1.73484 -0.00001 0.00000 -0.00263 -0.00263 -1.73748 D24 1.27655 -0.00001 0.00000 -0.00159 -0.00159 1.27496 D25 2.85038 -0.00001 0.00000 0.00047 0.00047 2.85085 D26 0.68073 0.00000 0.00000 0.00087 0.00087 0.68161 D27 -1.43115 0.00000 0.00000 0.00082 0.00082 -1.43032 D28 -1.26199 -0.00001 0.00000 0.00028 0.00028 -1.26171 D29 2.85155 0.00000 0.00000 0.00068 0.00068 2.85223 D30 0.73967 0.00000 0.00000 0.00063 0.00063 0.74030 D31 0.98888 -0.00002 0.00000 0.00054 0.00054 0.98942 D32 -1.18076 -0.00001 0.00000 0.00094 0.00094 -1.17982 D33 2.99054 -0.00001 0.00000 0.00090 0.00089 2.99144 D34 0.00126 0.00000 0.00000 -0.00168 -0.00168 -0.00042 D35 -3.01068 -0.00001 0.00000 -0.00131 -0.00131 -3.01199 D36 3.01212 0.00000 0.00000 -0.00062 -0.00062 3.01150 D37 0.00018 0.00000 0.00000 -0.00024 -0.00024 -0.00006 D38 0.34045 0.00000 0.00000 0.00072 0.00072 0.34117 D39 -2.93027 0.00000 0.00000 0.00034 0.00034 -2.92993 D40 3.03305 0.00000 0.00000 -0.00231 -0.00231 3.03074 D41 -0.23767 0.00000 0.00000 -0.00269 -0.00269 -0.24036 D42 -1.27398 -0.00001 0.00000 -0.00189 -0.00189 -1.27587 D43 1.73848 0.00000 0.00000 -0.00227 -0.00227 1.73621 D44 -0.68200 0.00001 0.00000 0.00093 0.00093 -0.68107 D45 -2.85109 0.00001 0.00000 0.00060 0.00060 -2.85049 D46 1.42983 0.00001 0.00000 0.00105 0.00105 1.43088 D47 -2.85255 0.00000 0.00000 0.00080 0.00080 -2.85175 D48 1.26155 0.00001 0.00000 0.00047 0.00047 1.26202 D49 -0.74071 0.00000 0.00000 0.00092 0.00092 -0.73979 D50 1.17931 0.00000 0.00000 0.00111 0.00111 1.18042 D51 -0.98978 0.00001 0.00000 0.00078 0.00078 -0.98900 D52 -2.99204 0.00000 0.00000 0.00122 0.00123 -2.99082 D53 -1.74102 0.00000 0.00000 0.00029 0.00029 -1.74072 D54 0.17822 0.00000 0.00000 -0.00275 -0.00276 0.17546 D55 2.86346 0.00000 0.00000 0.00229 0.00229 2.86575 D56 1.40728 0.00000 0.00000 0.00111 0.00111 1.40840 D57 -2.95667 0.00000 0.00000 -0.00194 -0.00194 -2.95861 D58 -0.27143 0.00000 0.00000 0.00311 0.00311 -0.26832 D59 -0.17949 0.00000 0.00000 0.00111 0.00111 -0.17838 D60 3.01673 0.00000 0.00000 0.00106 0.00106 3.01779 D61 2.95554 0.00000 0.00000 0.00032 0.00032 2.95586 D62 -0.13142 0.00000 0.00000 0.00026 0.00026 -0.13116 D63 0.00054 0.00000 0.00000 -0.00077 -0.00077 -0.00023 D64 1.89488 0.00001 0.00000 0.00085 0.00085 1.89573 D65 -1.72319 0.00000 0.00000 -0.00246 -0.00246 -1.72564 D66 -1.89642 -0.00002 0.00000 0.00133 0.00133 -1.89509 D67 -0.00207 0.00000 0.00000 0.00295 0.00295 0.00087 D68 2.66305 -0.00001 0.00000 -0.00036 -0.00036 2.66269 D69 1.72782 -0.00001 0.00000 -0.00397 -0.00397 1.72384 D70 -2.66102 0.00000 0.00000 -0.00235 -0.00236 -2.66338 D71 0.00409 -0.00001 0.00000 -0.00566 -0.00566 -0.00157 D72 1.73971 0.00002 0.00000 0.00134 0.00134 1.74105 D73 -1.40965 0.00002 0.00000 0.00197 0.00197 -1.40768 D74 -0.17524 0.00000 0.00000 -0.00149 -0.00148 -0.17673 D75 2.95859 0.00000 0.00000 -0.00086 -0.00086 2.95773 D76 -2.86630 0.00001 0.00000 0.00159 0.00159 -2.86471 D77 0.26752 0.00001 0.00000 0.00222 0.00222 0.26974 D78 0.17888 0.00000 0.00000 -0.00019 -0.00019 0.17868 D79 -3.01755 0.00000 0.00000 0.00012 0.00012 -3.01743 D80 -2.95513 0.00000 0.00000 -0.00080 -0.00080 -2.95593 D81 0.13163 0.00000 0.00000 -0.00048 -0.00048 0.13115 D82 -0.00023 0.00000 0.00000 0.00031 0.00031 0.00007 D83 3.08311 0.00000 0.00000 0.00036 0.00036 3.08348 D84 -3.08336 0.00000 0.00000 -0.00003 -0.00003 -3.08339 D85 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006235 0.001800 NO RMS Displacement 0.001696 0.001200 NO Predicted change in Energy=-6.037002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728748 -0.012069 0.004511 2 1 0 -2.779663 -0.014494 -1.085662 3 1 0 -1.664726 -0.004996 0.293551 4 6 0 -3.418290 1.139368 0.701061 5 1 0 -3.257920 2.181284 0.445741 6 6 0 -3.750159 0.685143 1.989134 7 1 0 -4.085044 1.314360 2.806403 8 6 0 -3.404053 -1.169347 0.705534 9 1 0 -3.229201 -2.210174 0.455211 10 6 0 -3.741231 -0.714038 1.992054 11 1 0 -4.068025 -1.344084 2.811953 12 6 0 -6.237804 1.425722 0.389385 13 6 0 -5.256755 0.674509 -0.425580 14 6 0 -5.246524 -0.735531 -0.421551 15 6 0 -6.217689 -1.495945 0.397189 16 6 0 -7.024948 -0.710552 1.370343 17 6 0 -7.034166 0.634361 1.366765 18 1 0 -4.897265 1.215992 -1.295821 19 1 0 -4.880468 -1.276443 -1.289448 20 1 0 -7.645074 -1.293731 2.046858 21 1 0 -7.662263 1.212525 2.040225 22 8 0 -6.370885 -2.708891 0.290170 23 8 0 -6.407900 2.635896 0.276119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091365 0.000000 3 H 1.102604 1.773529 0.000000 4 C 1.512104 2.220726 2.133218 0.000000 5 H 2.299022 2.719443 2.709473 1.084664 0.000000 6 C 2.338400 3.299353 2.774946 1.405557 2.205176 7 H 3.383718 4.314863 3.730022 2.215321 2.647341 8 C 1.512205 2.220795 2.133238 2.308764 3.363863 9 H 2.298967 2.719813 2.708603 3.363872 4.391562 10 C 2.338421 3.299442 2.774802 2.281681 3.317764 11 H 3.383734 4.314984 3.729792 3.323485 4.322435 12 C 3.811672 4.026006 4.792617 2.851104 3.074697 13 C 2.654654 2.654509 3.725795 2.205757 2.650455 14 C 2.654077 2.654494 3.724826 2.849200 3.635183 15 C 3.811666 4.026607 4.791987 3.856662 4.720657 16 C 4.561876 4.953676 5.512647 4.108299 4.838192 17 C 4.561823 4.953404 5.512844 3.711165 4.183454 18 H 2.810954 2.458150 3.803449 2.486117 2.579202 19 H 2.811205 2.459151 3.803086 3.454885 4.195166 20 H 5.475774 5.926327 6.363921 5.059332 5.821205 21 H 5.475704 5.925920 6.364250 4.450845 4.783212 22 O 4.540883 4.695696 5.427614 4.867827 5.799014 23 O 4.541106 4.695010 5.428840 3.370153 3.187133 6 7 8 9 10 6 C 0.000000 7 H 1.084431 0.000000 8 C 2.281787 3.323582 0.000000 9 H 3.317707 4.322373 1.084692 0.000000 10 C 1.399212 2.212638 1.405749 2.205105 0.000000 11 H 2.212652 2.658504 2.215489 2.647258 1.084429 12 C 3.048940 3.238634 3.855447 4.719721 3.657867 13 C 2.846189 3.496860 2.848110 3.634304 3.173300 14 C 3.173142 3.996345 2.203001 2.648184 2.844619 15 C 3.657887 4.272036 2.849261 3.073199 3.047592 16 C 3.613185 3.847800 3.709898 4.182587 3.342055 17 C 3.342846 3.351458 4.107104 4.837362 3.612836 18 H 3.519743 4.183016 3.453251 4.193706 3.983912 19 H 3.984284 4.911308 2.484194 2.577280 3.518866 20 H 4.369169 4.478042 4.449818 4.782588 3.947029 21 H 3.947823 3.659767 5.058366 5.820583 4.369034 22 O 4.612391 5.267166 3.368206 3.185300 3.713614 23 O 3.715299 3.680278 4.866966 5.798327 4.612765 11 12 13 14 15 11 H 0.000000 12 C 4.271838 0.000000 13 C 3.996175 1.480184 0.000000 14 C 3.494960 2.512224 1.410083 0.000000 15 C 3.236542 2.921746 2.512213 1.480448 0.000000 16 C 3.350074 2.479020 2.875803 2.524738 1.488469 17 C 3.847181 1.488528 2.524540 2.875820 2.478893 18 H 4.910747 2.163551 1.086166 2.166742 3.458960 19 H 4.181642 3.458689 2.166581 1.086198 2.163581 20 H 3.658304 3.481817 3.961185 3.486786 2.190828 21 H 4.477763 2.190847 3.486564 3.961194 3.481690 22 O 3.677670 4.137943 3.633315 2.380101 1.227257 23 O 5.267419 1.227307 2.380032 3.633464 4.137988 16 17 18 19 20 16 C 0.000000 17 C 1.344949 0.000000 18 H 3.917530 3.463236 0.000000 19 H 3.463166 3.917276 2.492500 0.000000 20 H 1.087348 2.133840 5.002266 4.332930 0.000000 21 H 2.133807 1.087349 4.332947 5.002006 2.506323 22 O 2.363881 3.574399 4.482369 2.601623 2.590789 23 O 3.574463 2.363865 2.601757 4.482236 4.484203 21 22 23 21 H 0.000000 22 O 4.484177 0.000000 23 O 2.590653 5.344933 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 -2.385850 -0.000323 -0.658398 2 1 0 -2.330874 -0.001087 -1.748377 3 1 0 -3.450961 0.000573 -0.373311 4 6 0 -1.706732 -1.154588 0.043691 5 1 0 -1.873226 -2.196055 -0.209531 6 6 0 -1.376570 -0.699263 1.331815 7 1 0 -1.049001 -1.328602 2.151950 8 6 0 -1.705308 1.154175 0.042145 9 1 0 -1.872159 2.195507 -0.211517 10 6 0 -1.376008 0.699948 1.331086 11 1 0 -1.047989 1.329901 2.150567 12 6 0 1.111909 -1.460865 -0.256727 13 6 0 0.139016 -0.705147 -1.077283 14 6 0 0.138345 0.704936 -1.076936 15 6 0 1.111605 1.460881 -0.256547 16 6 0 1.909895 0.672574 0.721637 17 6 0 1.909993 -0.672375 0.721569 18 1 0 -0.220910 -1.246448 -1.947457 19 1 0 -0.220806 1.246051 -1.947587 20 1 0 2.531452 1.253298 1.398950 21 1 0 2.531646 -1.253025 1.398858 22 8 0 1.273430 2.672477 -0.366128 23 8 0 1.274203 -2.672456 -0.366229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448535 0.9891292 0.6660131 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.3099581287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\yr3 comp lab\ex2 exo TS dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000231 -0.000033 -0.000395 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529147449 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023521 -0.000002517 -0.000002200 2 1 -0.000002794 0.000001239 -0.000002579 3 1 0.000000029 -0.000000724 -0.000004921 4 6 -0.000036013 -0.000002468 -0.000060102 5 1 0.000014855 0.000004662 0.000005033 6 6 -0.000016687 0.000003603 0.000033579 7 1 0.000000368 -0.000000085 0.000001102 8 6 0.000001947 -0.000001080 0.000004539 9 1 -0.000001520 0.000001933 -0.000003660 10 6 -0.000000196 -0.000008241 -0.000003098 11 1 0.000004407 0.000000062 0.000001016 12 6 -0.000025641 0.000007182 0.000007918 13 6 0.000051107 0.000030125 0.000025114 14 6 -0.000011878 -0.000035957 0.000004376 15 6 0.000000804 0.000004617 -0.000007921 16 6 0.000000698 -0.000002525 0.000002159 17 6 -0.000000327 0.000004248 0.000001026 18 1 -0.000007206 0.000002548 -0.000009573 19 1 0.000000724 -0.000000048 0.000002710 20 1 0.000000536 0.000000290 0.000001546 21 1 0.000000755 0.000000169 0.000001535 22 8 -0.000001651 -0.000003442 0.000000744 23 8 0.000004160 -0.000003592 0.000001657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060102 RMS 0.000014272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031645 RMS 0.000005151 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 --- -0.02425 0.00349 0.00485 0.00564 0.00833 Eigenvalues --- 0.01277 0.01288 0.01508 0.01573 0.01705 Eigenvalues --- 0.02021 0.02161 0.02337 0.02616 0.02788 Eigenvalues --- 0.03088 0.03444 0.03588 0.03693 0.04019 Eigenvalues --- 0.04138 0.04380 0.04884 0.05145 0.05374 Eigenvalues --- 0.06145 0.07296 0.07861 0.08294 0.09296 Eigenvalues --- 0.10258 0.10354 0.10951 0.11978 0.13395 Eigenvalues --- 0.15638 0.16020 0.17792 0.20735 0.21650 Eigenvalues --- 0.22876 0.24898 0.25348 0.28524 0.30488 Eigenvalues --- 0.30725 0.31366 0.31643 0.32654 0.34825 Eigenvalues --- 0.35765 0.35964 0.36141 0.36181 0.36554 Eigenvalues --- 0.36668 0.36694 0.37004 0.37858 0.43415 Eigenvalues --- 0.55570 0.81308 0.81731 Eigenvectors required to have negative eigenvalues: R12 R7 D70 D8 D17 1 0.57262 0.56735 -0.14794 -0.14543 0.14535 D68 D58 D77 R17 D5 1 0.14513 0.11856 -0.11620 -0.11522 -0.10685 RFO step: Lambda0=2.798995328D-08 Lambda=-1.54788309D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042263 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R2 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R3 2.85746 0.00001 0.00000 0.00010 0.00010 2.85756 R4 2.85765 0.00001 0.00000 -0.00010 -0.00010 2.85756 R5 2.04972 0.00001 0.00000 0.00003 0.00003 2.04975 R6 2.65612 0.00003 0.00000 0.00013 0.00013 2.65625 R7 4.16828 -0.00002 0.00000 -0.00204 -0.00204 4.16624 R8 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64413 0.00001 0.00000 0.00009 0.00009 2.64422 R10 2.04977 0.00000 0.00000 -0.00002 -0.00002 2.04975 R11 2.65648 0.00000 0.00000 -0.00023 -0.00023 2.65625 R12 4.16307 0.00000 0.00000 0.00322 0.00322 4.16629 R13 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.79714 0.00002 0.00000 0.00026 0.00026 2.79741 R15 2.81291 0.00000 0.00000 -0.00006 -0.00006 2.81285 R16 2.31927 0.00000 0.00000 -0.00005 -0.00005 2.31923 R17 2.66467 0.00003 0.00000 -0.00004 -0.00004 2.66464 R18 2.05256 0.00001 0.00000 0.00004 0.00004 2.05259 R19 2.79764 0.00000 0.00000 -0.00024 -0.00024 2.79740 R20 2.05262 0.00000 0.00000 -0.00003 -0.00003 2.05259 R21 2.81280 0.00000 0.00000 0.00006 0.00006 2.81285 R22 2.31918 0.00000 0.00000 0.00005 0.00005 2.31923 R23 2.54158 0.00001 0.00000 0.00000 0.00000 2.54159 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 A1 1.88272 0.00000 0.00000 -0.00002 -0.00002 1.88270 A2 2.02702 0.00000 0.00000 -0.00003 -0.00003 2.02700 A3 2.02699 0.00000 0.00000 0.00000 0.00000 2.02700 A4 1.89064 0.00000 0.00000 -0.00004 -0.00004 1.89060 A5 1.89055 0.00000 0.00000 0.00005 0.00005 1.89060 A6 1.73713 0.00000 0.00000 0.00003 0.00003 1.73716 A7 2.15990 0.00000 0.00000 -0.00016 -0.00016 2.15974 A8 1.85848 0.00000 0.00000 -0.00007 -0.00007 1.85841 A9 1.55511 0.00001 0.00000 0.00061 0.00061 1.55572 A10 2.16645 0.00000 0.00000 -0.00021 -0.00021 2.16624 A11 1.77771 0.00000 0.00000 0.00015 0.00015 1.77786 A12 1.77540 0.00000 0.00000 0.00022 0.00022 1.77562 A13 2.18468 0.00000 0.00000 0.00001 0.00001 2.18469 A14 1.90029 -0.00001 0.00000 -0.00003 -0.00003 1.90026 A15 2.19028 0.00000 0.00000 0.00001 0.00001 2.19029 A16 2.15961 0.00000 0.00000 0.00013 0.00013 2.15974 A17 1.85824 0.00000 0.00000 0.00018 0.00018 1.85842 A18 1.55641 0.00000 0.00000 -0.00070 -0.00070 1.55571 A19 2.16598 0.00000 0.00000 0.00026 0.00026 2.16624 A20 1.77798 0.00000 0.00000 -0.00009 -0.00009 1.77789 A21 1.77607 0.00000 0.00000 -0.00047 -0.00047 1.77561 A22 1.90023 0.00000 0.00000 0.00003 0.00003 1.90026 A23 2.19031 0.00000 0.00000 -0.00002 -0.00002 2.19029 A24 2.18467 0.00000 0.00000 0.00002 0.00002 2.18470 A25 2.03342 0.00000 0.00000 0.00002 0.00002 2.03344 A26 2.14299 0.00000 0.00000 -0.00011 -0.00011 2.14288 A27 2.10676 0.00000 0.00000 0.00009 0.00009 2.10685 A28 1.73579 0.00001 0.00000 0.00015 0.00015 1.73594 A29 1.77546 0.00000 0.00000 0.00060 0.00060 1.77606 A30 1.59911 0.00000 0.00000 0.00017 0.00017 1.59928 A31 2.10683 -0.00001 0.00000 -0.00017 -0.00017 2.10667 A32 1.99050 0.00000 0.00000 -0.00015 -0.00015 1.99034 A33 2.09255 0.00000 0.00000 -0.00012 -0.00012 2.09243 A34 1.77669 -0.00001 0.00000 -0.00064 -0.00064 1.77605 A35 1.73610 0.00001 0.00000 -0.00015 -0.00015 1.73595 A36 1.59967 0.00000 0.00000 -0.00040 -0.00040 1.59928 A37 2.10650 0.00000 0.00000 0.00017 0.00017 2.10667 A38 2.09224 0.00000 0.00000 0.00020 0.00019 2.09244 A39 1.99016 0.00000 0.00000 0.00019 0.00019 1.99034 A40 2.03345 0.00000 0.00000 -0.00001 -0.00001 2.03344 A41 2.14279 0.00000 0.00000 0.00009 0.00009 2.14288 A42 2.10692 0.00000 0.00000 -0.00008 -0.00008 2.10684 A43 2.12894 0.00000 0.00000 0.00005 0.00005 2.12899 A44 2.01870 0.00000 0.00000 -0.00002 -0.00002 2.01868 A45 2.13420 0.00000 0.00000 -0.00003 -0.00003 2.13417 A46 2.12905 0.00000 0.00000 -0.00006 -0.00006 2.12899 A47 2.01865 0.00000 0.00000 0.00003 0.00003 2.01868 A48 2.13414 0.00000 0.00000 0.00003 0.00003 2.13417 D1 -0.88812 -0.00001 0.00000 -0.00109 -0.00109 -0.88921 D2 2.70117 0.00000 0.00000 -0.00010 -0.00010 2.70106 D3 0.92159 0.00000 0.00000 -0.00051 -0.00051 0.92107 D4 1.23265 -0.00001 0.00000 -0.00116 -0.00116 1.23149 D5 -1.46125 0.00000 0.00000 -0.00018 -0.00018 -1.46142 D6 3.04236 0.00000 0.00000 -0.00059 -0.00059 3.04177 D7 -3.07762 -0.00001 0.00000 -0.00110 -0.00110 -3.07873 D8 0.51166 0.00000 0.00000 -0.00011 -0.00011 0.51155 D9 -1.26792 0.00000 0.00000 -0.00052 -0.00052 -1.26844 D10 0.89016 0.00000 0.00000 -0.00094 -0.00094 0.88922 D11 -2.70138 0.00000 0.00000 0.00031 0.00031 -2.70106 D12 -0.92072 0.00000 0.00000 -0.00037 -0.00037 -0.92109 D13 -1.23052 0.00000 0.00000 -0.00096 -0.00096 -1.23148 D14 1.46113 0.00000 0.00000 0.00030 0.00030 1.46143 D15 -3.04139 0.00000 0.00000 -0.00039 -0.00039 -3.04178 D16 3.07969 0.00000 0.00000 -0.00095 -0.00095 3.07873 D17 -0.51185 0.00000 0.00000 0.00031 0.00031 -0.51154 D18 1.26881 0.00000 0.00000 -0.00038 -0.00038 1.26843 D19 2.93020 0.00000 0.00000 -0.00008 -0.00008 2.93013 D20 -0.34054 0.00000 0.00000 -0.00018 -0.00018 -0.34072 D21 0.23843 0.00000 0.00000 0.00090 0.00090 0.23932 D22 -3.03232 0.00001 0.00000 0.00080 0.00080 -3.03152 D23 -1.73748 0.00000 0.00000 0.00063 0.00063 -1.73685 D24 1.27496 0.00001 0.00000 0.00053 0.00053 1.27549 D25 2.85085 0.00000 0.00000 -0.00018 -0.00018 2.85067 D26 0.68161 0.00000 0.00000 -0.00026 -0.00026 0.68134 D27 -1.43032 0.00000 0.00000 -0.00028 -0.00028 -1.43061 D28 -1.26171 0.00000 0.00000 -0.00018 -0.00018 -1.26189 D29 2.85223 0.00000 0.00000 -0.00026 -0.00026 2.85197 D30 0.74030 0.00000 0.00000 -0.00028 -0.00028 0.74002 D31 0.98942 0.00000 0.00000 -0.00025 -0.00025 0.98917 D32 -1.17982 0.00000 0.00000 -0.00034 -0.00034 -1.18016 D33 2.99144 0.00000 0.00000 -0.00036 -0.00036 2.99108 D34 -0.00042 0.00000 0.00000 0.00043 0.00043 0.00001 D35 -3.01199 0.00000 0.00000 0.00016 0.00016 -3.01183 D36 3.01150 0.00000 0.00000 0.00033 0.00033 3.01183 D37 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00001 D38 0.34117 0.00000 0.00000 -0.00046 -0.00046 0.34071 D39 -2.92993 0.00000 0.00000 -0.00019 -0.00019 -2.93012 D40 3.03074 0.00000 0.00000 0.00076 0.00076 3.03151 D41 -0.24036 0.00000 0.00000 0.00103 0.00103 -0.23933 D42 -1.27587 0.00000 0.00000 0.00039 0.00039 -1.27548 D43 1.73621 0.00000 0.00000 0.00066 0.00066 1.73686 D44 -0.68107 0.00000 0.00000 -0.00026 -0.00026 -0.68133 D45 -2.85049 0.00000 0.00000 -0.00017 -0.00017 -2.85066 D46 1.43088 0.00000 0.00000 -0.00027 -0.00027 1.43062 D47 -2.85175 0.00000 0.00000 -0.00021 -0.00021 -2.85196 D48 1.26202 0.00000 0.00000 -0.00012 -0.00012 1.26190 D49 -0.73979 0.00000 0.00000 -0.00021 -0.00021 -0.74001 D50 1.18042 0.00000 0.00000 -0.00025 -0.00025 1.18017 D51 -0.98900 0.00000 0.00000 -0.00016 -0.00016 -0.98916 D52 -2.99082 0.00000 0.00000 -0.00025 -0.00025 -2.99107 D53 -1.74072 0.00000 0.00000 -0.00017 -0.00017 -1.74089 D54 0.17546 0.00000 0.00000 0.00061 0.00061 0.17607 D55 2.86575 0.00000 0.00000 -0.00040 -0.00040 2.86534 D56 1.40840 0.00000 0.00000 -0.00036 -0.00036 1.40804 D57 -2.95861 0.00000 0.00000 0.00042 0.00042 -2.95818 D58 -0.26832 0.00000 0.00000 -0.00059 -0.00059 -0.26891 D59 -0.17838 0.00000 0.00000 -0.00013 -0.00013 -0.17851 D60 3.01779 0.00000 0.00000 -0.00016 -0.00016 3.01762 D61 2.95586 0.00000 0.00000 0.00005 0.00005 2.95591 D62 -0.13116 0.00000 0.00000 0.00002 0.00002 -0.13115 D63 -0.00023 0.00000 0.00000 0.00022 0.00022 -0.00001 D64 1.89573 0.00000 0.00000 -0.00033 -0.00034 1.89539 D65 -1.72564 0.00000 0.00000 0.00103 0.00103 -1.72461 D66 -1.89509 -0.00001 0.00000 -0.00031 -0.00031 -1.89540 D67 0.00087 0.00000 0.00000 -0.00087 -0.00087 0.00000 D68 2.66269 0.00000 0.00000 0.00049 0.00049 2.66318 D69 1.72384 0.00000 0.00000 0.00077 0.00077 1.72461 D70 -2.66338 0.00000 0.00000 0.00021 0.00021 -2.66317 D71 -0.00157 0.00000 0.00000 0.00157 0.00157 0.00001 D72 1.74105 0.00000 0.00000 -0.00017 -0.00017 1.74089 D73 -1.40768 0.00000 0.00000 -0.00036 -0.00036 -1.40804 D74 -0.17673 0.00000 0.00000 0.00066 0.00066 -0.17607 D75 2.95773 0.00000 0.00000 0.00046 0.00046 2.95818 D76 -2.86471 0.00000 0.00000 -0.00064 -0.00064 -2.86535 D77 0.26974 0.00000 0.00000 -0.00084 -0.00084 0.26890 D78 0.17868 0.00000 0.00000 -0.00018 -0.00018 0.17851 D79 -3.01743 0.00000 0.00000 -0.00019 -0.00019 -3.01762 D80 -2.95593 0.00000 0.00000 0.00001 0.00001 -2.95591 D81 0.13115 0.00000 0.00000 0.00000 0.00000 0.13114 D82 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D83 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08345 D84 -3.08339 0.00000 0.00000 -0.00005 -0.00005 -3.08344 D85 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-6.339899D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1026 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5121 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5122 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4056 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2058 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3992 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4057 -DE/DX = 0.0 ! ! R12 R(8,14) 2.203 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4802 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4885 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2273 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4101 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4804 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0862 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4885 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2273 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3449 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0873 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.872 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.1399 -DE/DX = 0.0 ! ! A3 A(2,1,8) 116.1381 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3257 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.3203 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.5301 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.753 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4832 -DE/DX = 0.0 ! ! A9 A(1,4,13) 89.1012 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.1286 -DE/DX = 0.0 ! ! A11 A(5,4,13) 101.8555 -DE/DX = 0.0 ! ! A12 A(6,4,13) 101.7229 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1732 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.8785 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4937 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7364 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4692 -DE/DX = 0.0 ! ! A18 A(1,8,14) 89.1757 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.1016 -DE/DX = 0.0 ! ! A20 A(9,8,14) 101.8709 -DE/DX = 0.0 ! ! A21 A(10,8,14) 101.7614 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.875 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4952 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1726 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.5062 -DE/DX = 0.0 ! ! A26 A(13,12,23) 122.784 -DE/DX = 0.0 ! ! A27 A(17,12,23) 120.7083 -DE/DX = 0.0 ! ! A28 A(4,13,12) 99.4533 -DE/DX = 0.0 ! ! A29 A(4,13,14) 101.7262 -DE/DX = 0.0 ! ! A30 A(4,13,18) 91.6223 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.7127 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.047 -DE/DX = 0.0 ! ! A33 A(14,13,18) 119.8942 -DE/DX = 0.0 ! ! A34 A(8,14,13) 101.797 -DE/DX = 0.0 ! ! A35 A(8,14,15) 99.4712 -DE/DX = 0.0 ! ! A36 A(8,14,19) 91.6545 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.6933 -DE/DX = 0.0 ! ! A38 A(13,14,19) 119.8766 -DE/DX = 0.0 ! ! A39 A(15,14,19) 114.0277 -DE/DX = 0.0 ! ! A40 A(14,15,16) 116.5081 -DE/DX = 0.0 ! ! A41 A(14,15,22) 122.7728 -DE/DX = 0.0 ! ! A42 A(16,15,22) 120.7179 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.9794 -DE/DX = 0.0 ! ! A44 A(15,16,20) 115.6631 -DE/DX = 0.0 ! ! A45 A(17,16,20) 122.2804 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.9856 -DE/DX = 0.0 ! ! A47 A(12,17,21) 115.6601 -DE/DX = 0.0 ! ! A48 A(16,17,21) 122.2772 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.8854 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.7654 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 52.8029 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.6259 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -83.7233 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 174.3143 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -176.3349 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 29.3159 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) -72.6465 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 51.0023 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -154.7775 -DE/DX = 0.0 ! ! D12 D(2,1,8,14) -52.7532 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -70.5036 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 83.7166 -DE/DX = 0.0 ! ! D15 D(3,1,8,14) -174.2591 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 176.453 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -29.3268 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) 72.6975 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 167.8883 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -19.5116 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 13.6608 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -173.739 -DE/DX = 0.0 ! ! D23 D(13,4,6,7) -99.5501 -DE/DX = 0.0 ! ! D24 D(13,4,6,10) 73.05 -DE/DX = 0.0 ! ! D25 D(1,4,13,12) 163.3417 -DE/DX = 0.0 ! ! D26 D(1,4,13,14) 39.0531 -DE/DX = 0.0 ! ! D27 D(1,4,13,18) -81.9514 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) -72.2907 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) 163.4207 -DE/DX = 0.0 ! ! D30 D(5,4,13,18) 42.4163 -DE/DX = 0.0 ! ! D31 D(6,4,13,12) 56.6897 -DE/DX = 0.0 ! ! D32 D(6,4,13,14) -67.5989 -DE/DX = 0.0 ! ! D33 D(6,4,13,18) 171.3966 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0243 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -172.5741 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 172.5463 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) -0.0035 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 19.5475 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -167.8729 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 173.6488 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -13.7716 -DE/DX = 0.0 ! ! D42 D(14,8,10,6) -73.1021 -DE/DX = 0.0 ! ! D43 D(14,8,10,11) 99.4775 -DE/DX = 0.0 ! ! D44 D(1,8,14,13) -39.0224 -DE/DX = 0.0 ! ! D45 D(1,8,14,15) -163.3209 -DE/DX = 0.0 ! ! D46 D(1,8,14,19) 81.9836 -DE/DX = 0.0 ! ! D47 D(9,8,14,13) -163.3931 -DE/DX = 0.0 ! ! D48 D(9,8,14,15) 72.3084 -DE/DX = 0.0 ! ! D49 D(9,8,14,19) -42.3871 -DE/DX = 0.0 ! ! D50 D(10,8,14,13) 67.633 -DE/DX = 0.0 ! ! D51 D(10,8,14,15) -56.6656 -DE/DX = 0.0 ! ! D52 D(10,8,14,19) -171.3611 -DE/DX = 0.0 ! ! D53 D(17,12,13,4) -99.7359 -DE/DX = 0.0 ! ! D54 D(17,12,13,14) 10.0531 -DE/DX = 0.0 ! ! D55 D(17,12,13,18) 164.1952 -DE/DX = 0.0 ! ! D56 D(23,12,13,4) 80.6952 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) -169.5157 -DE/DX = 0.0 ! ! D58 D(23,12,13,18) -15.3737 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) -10.2203 -DE/DX = 0.0 ! ! D60 D(13,12,17,21) 172.9065 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) 169.3581 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -7.5151 -DE/DX = 0.0 ! ! D63 D(4,13,14,8) -0.0132 -DE/DX = 0.0 ! ! D64 D(4,13,14,15) 108.6173 -DE/DX = 0.0 ! ! D65 D(4,13,14,19) -98.8721 -DE/DX = 0.0 ! ! D66 D(12,13,14,8) -108.5804 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) 0.0501 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) 152.5607 -DE/DX = 0.0 ! ! D69 D(18,13,14,8) 98.769 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -152.6005 -DE/DX = 0.0 ! ! D71 D(18,13,14,19) -0.0899 -DE/DX = 0.0 ! ! D72 D(8,14,15,16) 99.755 -DE/DX = 0.0 ! ! D73 D(8,14,15,22) -80.6541 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) -10.1257 -DE/DX = 0.0 ! ! D75 D(13,14,15,22) 169.4652 -DE/DX = 0.0 ! ! D76 D(19,14,15,16) -164.1359 -DE/DX = 0.0 ! ! D77 D(19,14,15,22) 15.455 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) 10.2378 -DE/DX = 0.0 ! ! D79 D(14,15,16,20) -172.8861 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) -169.3621 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) 7.5141 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) 0.0041 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 176.6702 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) -176.6652 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728748 -0.012069 0.004511 2 1 0 -2.779663 -0.014494 -1.085662 3 1 0 -1.664726 -0.004996 0.293551 4 6 0 -3.418290 1.139368 0.701061 5 1 0 -3.257920 2.181284 0.445741 6 6 0 -3.750159 0.685143 1.989134 7 1 0 -4.085044 1.314360 2.806403 8 6 0 -3.404053 -1.169347 0.705534 9 1 0 -3.229201 -2.210174 0.455211 10 6 0 -3.741231 -0.714038 1.992054 11 1 0 -4.068025 -1.344084 2.811953 12 6 0 -6.237804 1.425722 0.389385 13 6 0 -5.256755 0.674509 -0.425580 14 6 0 -5.246524 -0.735531 -0.421551 15 6 0 -6.217689 -1.495945 0.397189 16 6 0 -7.024948 -0.710552 1.370343 17 6 0 -7.034166 0.634361 1.366765 18 1 0 -4.897265 1.215992 -1.295821 19 1 0 -4.880468 -1.276443 -1.289448 20 1 0 -7.645074 -1.293731 2.046858 21 1 0 -7.662263 1.212525 2.040225 22 8 0 -6.370885 -2.708891 0.290170 23 8 0 -6.407900 2.635896 0.276119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091365 0.000000 3 H 1.102604 1.773529 0.000000 4 C 1.512104 2.220726 2.133218 0.000000 5 H 2.299022 2.719443 2.709473 1.084664 0.000000 6 C 2.338400 3.299353 2.774946 1.405557 2.205176 7 H 3.383718 4.314863 3.730022 2.215321 2.647341 8 C 1.512205 2.220795 2.133238 2.308764 3.363863 9 H 2.298967 2.719813 2.708603 3.363872 4.391562 10 C 2.338421 3.299442 2.774802 2.281681 3.317764 11 H 3.383734 4.314984 3.729792 3.323485 4.322435 12 C 3.811672 4.026006 4.792617 2.851104 3.074697 13 C 2.654654 2.654509 3.725795 2.205757 2.650455 14 C 2.654077 2.654494 3.724826 2.849200 3.635183 15 C 3.811666 4.026607 4.791987 3.856662 4.720657 16 C 4.561876 4.953676 5.512647 4.108299 4.838192 17 C 4.561823 4.953404 5.512844 3.711165 4.183454 18 H 2.810954 2.458150 3.803449 2.486117 2.579202 19 H 2.811205 2.459151 3.803086 3.454885 4.195166 20 H 5.475774 5.926327 6.363921 5.059332 5.821205 21 H 5.475704 5.925920 6.364250 4.450845 4.783212 22 O 4.540883 4.695696 5.427614 4.867827 5.799014 23 O 4.541106 4.695010 5.428840 3.370153 3.187133 6 7 8 9 10 6 C 0.000000 7 H 1.084431 0.000000 8 C 2.281787 3.323582 0.000000 9 H 3.317707 4.322373 1.084692 0.000000 10 C 1.399212 2.212638 1.405749 2.205105 0.000000 11 H 2.212652 2.658504 2.215489 2.647258 1.084429 12 C 3.048940 3.238634 3.855447 4.719721 3.657867 13 C 2.846189 3.496860 2.848110 3.634304 3.173300 14 C 3.173142 3.996345 2.203001 2.648184 2.844619 15 C 3.657887 4.272036 2.849261 3.073199 3.047592 16 C 3.613185 3.847800 3.709898 4.182587 3.342055 17 C 3.342846 3.351458 4.107104 4.837362 3.612836 18 H 3.519743 4.183016 3.453251 4.193706 3.983912 19 H 3.984284 4.911308 2.484194 2.577280 3.518866 20 H 4.369169 4.478042 4.449818 4.782588 3.947029 21 H 3.947823 3.659767 5.058366 5.820583 4.369034 22 O 4.612391 5.267166 3.368206 3.185300 3.713614 23 O 3.715299 3.680278 4.866966 5.798327 4.612765 11 12 13 14 15 11 H 0.000000 12 C 4.271838 0.000000 13 C 3.996175 1.480184 0.000000 14 C 3.494960 2.512224 1.410083 0.000000 15 C 3.236542 2.921746 2.512213 1.480448 0.000000 16 C 3.350074 2.479020 2.875803 2.524738 1.488469 17 C 3.847181 1.488528 2.524540 2.875820 2.478893 18 H 4.910747 2.163551 1.086166 2.166742 3.458960 19 H 4.181642 3.458689 2.166581 1.086198 2.163581 20 H 3.658304 3.481817 3.961185 3.486786 2.190828 21 H 4.477763 2.190847 3.486564 3.961194 3.481690 22 O 3.677670 4.137943 3.633315 2.380101 1.227257 23 O 5.267419 1.227307 2.380032 3.633464 4.137988 16 17 18 19 20 16 C 0.000000 17 C 1.344949 0.000000 18 H 3.917530 3.463236 0.000000 19 H 3.463166 3.917276 2.492500 0.000000 20 H 1.087348 2.133840 5.002266 4.332930 0.000000 21 H 2.133807 1.087349 4.332947 5.002006 2.506323 22 O 2.363881 3.574399 4.482369 2.601623 2.590789 23 O 3.574463 2.363865 2.601757 4.482236 4.484203 21 22 23 21 H 0.000000 22 O 4.484177 0.000000 23 O 2.590653 5.344933 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 -2.385850 -0.000323 -0.658398 2 1 0 -2.330874 -0.001087 -1.748377 3 1 0 -3.450961 0.000573 -0.373311 4 6 0 -1.706732 -1.154588 0.043691 5 1 0 -1.873226 -2.196055 -0.209531 6 6 0 -1.376570 -0.699263 1.331815 7 1 0 -1.049001 -1.328602 2.151950 8 6 0 -1.705308 1.154175 0.042145 9 1 0 -1.872159 2.195507 -0.211517 10 6 0 -1.376008 0.699948 1.331086 11 1 0 -1.047989 1.329901 2.150567 12 6 0 1.111909 -1.460865 -0.256727 13 6 0 0.139016 -0.705147 -1.077283 14 6 0 0.138345 0.704936 -1.076936 15 6 0 1.111605 1.460881 -0.256547 16 6 0 1.909895 0.672574 0.721637 17 6 0 1.909993 -0.672375 0.721569 18 1 0 -0.220910 -1.246448 -1.947457 19 1 0 -0.220806 1.246051 -1.947587 20 1 0 2.531452 1.253298 1.398950 21 1 0 2.531646 -1.253025 1.398858 22 8 0 1.273430 2.672477 -0.366128 23 8 0 1.274203 -2.672456 -0.366229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448535 0.9891292 0.6660131 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13274 -19.13263 -10.27486 -10.27478 -10.22603 Alpha occ. eigenvalues -- -10.22602 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20886 -10.20765 -10.20711 -1.03152 -1.02942 Alpha occ. eigenvalues -- -0.88970 -0.83371 -0.76996 -0.72883 -0.72787 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53779 -0.49216 -0.48232 -0.46760 -0.46721 Alpha occ. eigenvalues -- -0.44678 -0.41701 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39321 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32853 -0.28687 -0.25808 -0.25400 -0.25141 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09079 -0.03740 -0.02162 0.04090 0.06875 Alpha virt. eigenvalues -- 0.08016 0.10837 0.12068 0.13553 0.13581 Alpha virt. eigenvalues -- 0.15097 0.15136 0.15963 0.17377 0.17487 Alpha virt. eigenvalues -- 0.19700 0.19868 0.20672 0.21914 0.25274 Alpha virt. eigenvalues -- 0.26947 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36195 0.37929 0.43082 0.44857 0.48426 Alpha virt. eigenvalues -- 0.48558 0.50349 0.51926 0.52831 0.54428 Alpha virt. eigenvalues -- 0.54789 0.56137 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61797 0.62438 0.64904 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72479 0.72864 0.74570 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80420 0.81542 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83927 0.84247 Alpha virt. eigenvalues -- 0.86570 0.87301 0.88290 0.89340 0.91576 Alpha virt. eigenvalues -- 0.92346 0.92866 0.94908 0.95854 0.96805 Alpha virt. eigenvalues -- 0.99203 1.01526 1.04640 1.05789 1.06988 Alpha virt. eigenvalues -- 1.09270 1.12490 1.14716 1.18152 1.20917 Alpha virt. eigenvalues -- 1.22389 1.23323 1.27427 1.28331 1.34159 Alpha virt. eigenvalues -- 1.35790 1.40073 1.40795 1.41786 1.42123 Alpha virt. eigenvalues -- 1.43718 1.45360 1.48634 1.52254 1.53993 Alpha virt. eigenvalues -- 1.54517 1.62909 1.64040 1.65245 1.70179 Alpha virt. eigenvalues -- 1.77129 1.77531 1.79465 1.83238 1.84512 Alpha virt. eigenvalues -- 1.84724 1.85950 1.89007 1.90260 1.91045 Alpha virt. eigenvalues -- 1.91982 1.92519 1.94247 1.98306 1.98589 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05223 2.08275 2.09863 Alpha virt. eigenvalues -- 2.10510 2.11492 2.13668 2.20205 2.20461 Alpha virt. eigenvalues -- 2.21757 2.24202 2.27769 2.28225 2.30756 Alpha virt. eigenvalues -- 2.32016 2.34414 2.36828 2.40392 2.45222 Alpha virt. eigenvalues -- 2.47130 2.50716 2.57243 2.57978 2.59740 Alpha virt. eigenvalues -- 2.62871 2.62885 2.63414 2.65580 2.66896 Alpha virt. eigenvalues -- 2.68100 2.71168 2.76371 2.83236 2.91144 Alpha virt. eigenvalues -- 2.95544 2.96967 2.97908 3.01623 3.18203 Alpha virt. eigenvalues -- 3.25401 3.99324 4.03194 4.08892 4.18666 Alpha virt. eigenvalues -- 4.25665 4.30668 4.35417 4.36557 4.52479 Alpha virt. eigenvalues -- 4.54465 4.63822 4.66218 4.94527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117063 0.368126 0.344234 0.361817 -0.039372 -0.067731 2 H 0.368126 0.566593 -0.031422 -0.034348 -0.001142 0.005413 3 H 0.344234 -0.031422 0.557179 -0.026307 0.000079 -0.002233 4 C 0.361817 -0.034348 -0.026307 5.066509 0.366398 0.518906 5 H -0.039372 -0.001142 0.000079 0.366398 0.552349 -0.039635 6 C -0.067731 0.005413 -0.002233 0.518906 -0.039635 4.903483 7 H 0.006375 -0.000115 -0.000212 -0.049451 -0.003437 0.370590 8 C 0.361766 -0.034356 -0.026296 -0.072727 0.004904 -0.052852 9 H -0.039343 -0.001138 0.000075 0.004905 -0.000131 0.007083 10 C -0.067773 0.005415 -0.002222 -0.052845 0.007083 0.529050 11 H 0.006372 -0.000115 -0.000212 0.006254 -0.000109 -0.046831 12 C 0.001499 0.000334 -0.000029 -0.003618 -0.001172 -0.005175 13 C -0.026508 -0.002933 0.003417 0.104913 -0.014837 -0.002766 14 C -0.026624 -0.002932 0.003424 -0.029951 0.001987 -0.028208 15 C 0.001518 0.000335 -0.000030 -0.000586 -0.000005 -0.001261 16 C 0.000121 -0.000006 -0.000002 -0.001292 -0.000030 0.000801 17 C 0.000122 -0.000006 -0.000002 -0.001225 0.000093 0.004798 18 H -0.003119 0.001510 0.000052 -0.008482 -0.000161 0.000738 19 H -0.003137 0.001509 0.000053 0.000564 -0.000070 0.000592 20 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 21 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 22 O 0.000126 0.000000 -0.000001 -0.000009 0.000000 0.000092 23 O 0.000126 0.000000 -0.000001 -0.003077 0.002474 -0.001455 7 8 9 10 11 12 1 C 0.006375 0.361766 -0.039343 -0.067773 0.006372 0.001499 2 H -0.000115 -0.034356 -0.001138 0.005415 -0.000115 0.000334 3 H -0.000212 -0.026296 0.000075 -0.002222 -0.000212 -0.000029 4 C -0.049451 -0.072727 0.004905 -0.052845 0.006254 -0.003618 5 H -0.003437 0.004904 -0.000131 0.007083 -0.000109 -0.001172 6 C 0.370590 -0.052852 0.007083 0.529050 -0.046831 -0.005175 7 H 0.567654 0.006254 -0.000109 -0.046857 -0.003209 0.000953 8 C 0.006254 5.067092 0.366364 0.518671 -0.049435 -0.000585 9 H -0.000109 0.366364 0.552419 -0.039637 -0.003434 -0.000005 10 C -0.046857 0.518671 -0.039637 4.904068 0.370579 -0.001260 11 H -0.003209 -0.049435 -0.003434 0.370579 0.567592 -0.000054 12 C 0.000953 -0.000585 -0.000005 -0.001260 -0.000054 4.384038 13 C -0.000035 -0.030073 0.002000 -0.028293 -0.000308 0.353557 14 C -0.000308 0.105177 -0.014904 -0.002958 -0.000043 -0.005412 15 C -0.000054 -0.003697 -0.001184 -0.005205 0.000961 -0.016945 16 C 0.000129 -0.001234 0.000093 0.004837 0.000542 -0.013098 17 C 0.000540 -0.001298 -0.000030 0.000807 0.000129 0.370877 18 H -0.000049 0.000557 -0.000070 0.000592 0.000005 -0.027278 19 H 0.000005 -0.008573 -0.000170 0.000747 -0.000049 0.002151 20 H -0.000001 -0.000037 -0.000002 -0.000107 0.000065 0.003230 21 H 0.000064 0.000009 0.000000 0.000056 -0.000001 -0.031792 22 O 0.000000 -0.003074 0.002487 -0.001461 0.000041 -0.000098 23 O 0.000039 -0.000009 0.000000 0.000092 0.000000 0.521199 13 14 15 16 17 18 1 C -0.026508 -0.026624 0.001518 0.000121 0.000122 -0.003119 2 H -0.002933 -0.002932 0.000335 -0.000006 -0.000006 0.001510 3 H 0.003417 0.003424 -0.000030 -0.000002 -0.000002 0.000052 4 C 0.104913 -0.029951 -0.000586 -0.001292 -0.001225 -0.008482 5 H -0.014837 0.001987 -0.000005 -0.000030 0.000093 -0.000161 6 C -0.002766 -0.028208 -0.001261 0.000801 0.004798 0.000738 7 H -0.000035 -0.000308 -0.000054 0.000129 0.000540 -0.000049 8 C -0.030073 0.105177 -0.003697 -0.001234 -0.001298 0.000557 9 H 0.002000 -0.014904 -0.001184 0.000093 -0.000030 -0.000070 10 C -0.028293 -0.002958 -0.005205 0.004837 0.000807 0.000592 11 H -0.000308 -0.000043 0.000961 0.000542 0.000129 0.000005 12 C 0.353557 -0.005412 -0.016945 -0.013098 0.370877 -0.027278 13 C 5.440408 0.298333 -0.005456 -0.001272 -0.112908 0.343344 14 C 0.298333 5.440795 0.353219 -0.112895 -0.001271 -0.033414 15 C -0.005456 0.353219 4.384401 0.370944 -0.013088 0.002154 16 C -0.001272 -0.112895 0.370944 5.250477 0.418620 -0.000512 17 C -0.112908 -0.001271 -0.013088 0.418620 5.250536 0.006581 18 H 0.343344 -0.033414 0.002154 -0.000512 0.006581 0.557425 19 H -0.033364 0.343357 -0.027292 0.006575 -0.000512 -0.006740 20 H -0.000725 0.007113 -0.031807 0.341339 -0.035014 0.000017 21 H 0.007117 -0.000725 0.003232 -0.035033 0.341325 -0.000159 22 O 0.005148 -0.072885 0.521198 -0.067759 0.005852 -0.000055 23 O -0.072885 0.005151 -0.000099 0.005858 -0.067789 0.002391 19 20 21 22 23 1 C -0.003137 0.000000 0.000000 0.000126 0.000126 2 H 0.001509 0.000000 0.000000 0.000000 0.000000 3 H 0.000053 0.000000 0.000000 -0.000001 -0.000001 4 C 0.000564 0.000009 -0.000037 -0.000009 -0.003077 5 H -0.000070 0.000000 -0.000002 0.000000 0.002474 6 C 0.000592 0.000056 -0.000106 0.000092 -0.001455 7 H 0.000005 -0.000001 0.000064 0.000000 0.000039 8 C -0.008573 -0.000037 0.000009 -0.003074 -0.000009 9 H -0.000170 -0.000002 0.000000 0.002487 0.000000 10 C 0.000747 -0.000107 0.000056 -0.001461 0.000092 11 H -0.000049 0.000065 -0.000001 0.000041 0.000000 12 C 0.002151 0.003230 -0.031792 -0.000098 0.521199 13 C -0.033364 -0.000725 0.007117 0.005148 -0.072885 14 C 0.343357 0.007113 -0.000725 -0.072885 0.005151 15 C -0.027292 -0.031807 0.003232 0.521198 -0.000099 16 C 0.006575 0.341339 -0.035033 -0.067759 0.005858 17 C -0.000512 -0.035014 0.341325 0.005852 -0.067789 18 H -0.006740 0.000017 -0.000159 -0.000055 0.002391 19 H 0.557370 -0.000159 0.000017 0.002399 -0.000055 20 H -0.000159 0.561667 -0.006953 0.001997 -0.000069 21 H 0.000017 -0.006953 0.561666 -0.000069 0.001999 22 O 0.002399 0.001997 -0.000069 8.103924 0.000000 23 O -0.000055 -0.000069 0.001999 0.000000 8.104121 Mulliken charges: 1 1 C -0.295656 2 H 0.159277 3 H 0.180457 4 C -0.146319 5 H 0.164734 6 C -0.093349 7 H 0.151232 8 C -0.146546 9 H 0.164729 10 C -0.093378 11 H 0.151261 12 C 0.468682 13 C -0.225874 14 C -0.226025 15 C 0.468748 16 C -0.167204 17 C -0.167138 18 H 0.164671 19 H 0.164782 20 H 0.159383 21 H 0.159393 22 O -0.497851 23 O -0.498010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044078 4 C 0.018415 6 C 0.057883 8 C 0.018183 10 C 0.057883 12 C 0.468682 13 C -0.061203 14 C -0.061243 15 C 0.468748 16 C -0.007821 17 C -0.007745 22 O -0.497851 23 O -0.498010 Electronic spatial extent (au): = 1884.4527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0304 Y= 0.0026 Z= 1.0150 Tot= 3.1958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8591 YY= -90.9030 ZZ= -68.8686 XY= 0.0086 XZ= 5.1617 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0178 YY= -14.0261 ZZ= 8.0083 XY= 0.0086 XZ= 5.1617 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1662 YYY= 0.0119 ZZZ= -0.9532 XYY= -31.0540 XXY= 0.0059 XXZ= 1.2942 XZZ= 3.5515 YZZ= 0.0016 YYZ= 10.3268 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.8000 YYYY= -1090.7908 ZZZZ= -386.0610 XXXY= 0.0197 XXXZ= 34.3908 YYYX= 0.0650 YYYZ= -0.0123 ZZZX= 7.6269 ZZZY= -0.0095 XXYY= -360.7098 XXZZ= -246.9070 YYZZ= -210.5981 XXYZ= -0.0116 YYXZ= 16.1777 ZZXY= 0.0085 N-N= 7.763099581287D+02 E-N=-2.891375417674D+03 KE= 5.702173646773D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d)|C11H10O2|CMM314|17- Oct-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.728747749 2,-0.0120686783,0.0045110887|H,-2.7796629914,-0.0144944292,-1.08566249 2|H,-1.6647260346,-0.0049956447,0.293551202|C,-3.4182904508,1.13936826 98,0.7010607863|H,-3.2579197341,2.1812839495,0.4457414094|C,-3.7501590 171,0.685142576,1.989134425|H,-4.0850442905,1.314359712,2.8064025425|C ,-3.4040533151,-1.1693471352,0.7055336418|H,-3.2292007462,-2.210174285 5,0.4552106036|C,-3.7412313357,-0.714037691,1.9920541614|H,-4.06802476 69,-1.3440836767,2.8119529235|C,-6.2378038736,1.4257215622,0.389384801 9|C,-5.2567549697,0.6745093386,-0.4255802475|C,-5.2465238093,-0.735531 2155,-0.4215513369|C,-6.2176890063,-1.4959445912,0.397189191|C,-7.0249 481875,-0.7105517428,1.3703434915|C,-7.034165736,0.6343607027,1.366765 1853|H,-4.8972650467,1.2159919528,-1.2958213932|H,-4.8804683006,-1.276 4430656,-1.2894479027|H,-7.6450744126,-1.2937307203,2.0468578721|H,-7. 6622633951,1.2125245453,2.0402246891|O,-6.3708852012,-2.7088905393,0.2 901699267|O,-6.4078997699,2.6358955664,0.2761194307||Version=EM64W-G09 RevD.01|State=1-A|HF=-575.5291474|RMSD=5.411e-009|RMSF=1.427e-005|Dipo le=1.1907149,0.0080951,0.4037712|Quadrupole=4.5019417,-10.4272745,5.92 53328,0.0976267,-3.8431866,0.0188695|PG=C01 [X(C11H10O2)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 21 minutes 50.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 14:39:32 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\yr3 comp lab\ex2 exo TS dft.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7287477492,-0.0120686783,0.0045110887 H,0,-2.7796629914,-0.0144944292,-1.085662492 H,0,-1.6647260346,-0.0049956447,0.293551202 C,0,-3.4182904508,1.1393682698,0.7010607863 H,0,-3.2579197341,2.1812839495,0.4457414094 C,0,-3.7501590171,0.685142576,1.989134425 H,0,-4.0850442905,1.314359712,2.8064025425 C,0,-3.4040533151,-1.1693471352,0.7055336418 H,0,-3.2292007462,-2.2101742855,0.4552106036 C,0,-3.7412313357,-0.714037691,1.9920541614 H,0,-4.0680247669,-1.3440836767,2.8119529235 C,0,-6.2378038736,1.4257215622,0.3893848019 C,0,-5.2567549697,0.6745093386,-0.4255802475 C,0,-5.2465238093,-0.7355312155,-0.4215513369 C,0,-6.2176890063,-1.4959445912,0.397189191 C,0,-7.0249481875,-0.7105517428,1.3703434915 C,0,-7.034165736,0.6343607027,1.3667651853 H,0,-4.8972650467,1.2159919528,-1.2958213932 H,0,-4.8804683006,-1.2764430656,-1.2894479027 H,0,-7.6450744126,-1.2937307203,2.0468578721 H,0,-7.6622633951,1.2125245453,2.0402246891 O,0,-6.3708852012,-2.7088905393,0.2901699267 O,0,-6.4078997699,2.6358955664,0.2761194307 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1026 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5121 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5122 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4056 calculate D2E/DX2 analytically ! ! R7 R(4,13) 2.2058 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.3992 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4057 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.203 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4802 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4885 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.2273 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4101 calculate D2E/DX2 analytically ! ! R18 R(13,18) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4804 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.0862 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4885 calculate D2E/DX2 analytically ! ! R22 R(15,22) 1.2273 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3449 calculate D2E/DX2 analytically ! ! R24 R(16,20) 1.0873 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.872 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.1399 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 116.1381 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3257 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 108.3203 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 99.5301 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 123.753 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 106.4832 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 89.1012 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 124.1286 calculate D2E/DX2 analytically ! ! A11 A(5,4,13) 101.8555 calculate D2E/DX2 analytically ! ! A12 A(6,4,13) 101.7229 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 125.1732 calculate D2E/DX2 analytically ! ! A14 A(4,6,10) 108.8785 calculate D2E/DX2 analytically ! ! A15 A(7,6,10) 125.4937 calculate D2E/DX2 analytically ! ! A16 A(1,8,9) 123.7364 calculate D2E/DX2 analytically ! ! A17 A(1,8,10) 106.4692 calculate D2E/DX2 analytically ! ! A18 A(1,8,14) 89.1757 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.1016 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 101.8709 calculate D2E/DX2 analytically ! ! A21 A(10,8,14) 101.7614 calculate D2E/DX2 analytically ! ! A22 A(6,10,8) 108.875 calculate D2E/DX2 analytically ! ! A23 A(6,10,11) 125.4952 calculate D2E/DX2 analytically ! ! A24 A(8,10,11) 125.1726 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 116.5062 calculate D2E/DX2 analytically ! ! A26 A(13,12,23) 122.784 calculate D2E/DX2 analytically ! ! A27 A(17,12,23) 120.7083 calculate D2E/DX2 analytically ! ! A28 A(4,13,12) 99.4533 calculate D2E/DX2 analytically ! ! A29 A(4,13,14) 101.7262 calculate D2E/DX2 analytically ! ! A30 A(4,13,18) 91.6223 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 120.7127 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 114.047 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 119.8942 calculate D2E/DX2 analytically ! ! A34 A(8,14,13) 101.797 calculate D2E/DX2 analytically ! ! A35 A(8,14,15) 99.4712 calculate D2E/DX2 analytically ! ! A36 A(8,14,19) 91.6545 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.6933 calculate D2E/DX2 analytically ! ! A38 A(13,14,19) 119.8766 calculate D2E/DX2 analytically ! ! A39 A(15,14,19) 114.0277 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 116.5081 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 122.7728 calculate D2E/DX2 analytically ! ! A42 A(16,15,22) 120.7179 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.9794 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 115.6631 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 122.2804 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 121.9856 calculate D2E/DX2 analytically ! ! A47 A(12,17,21) 115.6601 calculate D2E/DX2 analytically ! ! A48 A(16,17,21) 122.2772 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -50.8854 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.7654 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) 52.8029 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 70.6259 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -83.7233 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,13) 174.3143 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -176.3349 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 29.3159 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,13) -72.6465 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 51.0023 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,10) -154.7775 calculate D2E/DX2 analytically ! ! D12 D(2,1,8,14) -52.7532 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,9) -70.5036 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,10) 83.7166 calculate D2E/DX2 analytically ! ! D15 D(3,1,8,14) -174.2591 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) 176.453 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,10) -29.3268 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,14) 72.6975 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 167.8883 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -19.5116 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,7) 13.6608 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -173.739 calculate D2E/DX2 analytically ! ! D23 D(13,4,6,7) -99.5501 calculate D2E/DX2 analytically ! ! D24 D(13,4,6,10) 73.05 calculate D2E/DX2 analytically ! ! D25 D(1,4,13,12) 163.3417 calculate D2E/DX2 analytically ! ! D26 D(1,4,13,14) 39.0531 calculate D2E/DX2 analytically ! ! D27 D(1,4,13,18) -81.9514 calculate D2E/DX2 analytically ! ! D28 D(5,4,13,12) -72.2907 calculate D2E/DX2 analytically ! ! D29 D(5,4,13,14) 163.4207 calculate D2E/DX2 analytically ! ! D30 D(5,4,13,18) 42.4163 calculate D2E/DX2 analytically ! ! D31 D(6,4,13,12) 56.6897 calculate D2E/DX2 analytically ! ! D32 D(6,4,13,14) -67.5989 calculate D2E/DX2 analytically ! ! D33 D(6,4,13,18) 171.3966 calculate D2E/DX2 analytically ! ! D34 D(4,6,10,8) -0.0243 calculate D2E/DX2 analytically ! ! D35 D(4,6,10,11) -172.5741 calculate D2E/DX2 analytically ! ! D36 D(7,6,10,8) 172.5463 calculate D2E/DX2 analytically ! ! D37 D(7,6,10,11) -0.0035 calculate D2E/DX2 analytically ! ! D38 D(1,8,10,6) 19.5475 calculate D2E/DX2 analytically ! ! D39 D(1,8,10,11) -167.8729 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,6) 173.6488 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) -13.7716 calculate D2E/DX2 analytically ! ! D42 D(14,8,10,6) -73.1021 calculate D2E/DX2 analytically ! ! D43 D(14,8,10,11) 99.4775 calculate D2E/DX2 analytically ! ! D44 D(1,8,14,13) -39.0224 calculate D2E/DX2 analytically ! ! D45 D(1,8,14,15) -163.3209 calculate D2E/DX2 analytically ! ! D46 D(1,8,14,19) 81.9836 calculate D2E/DX2 analytically ! ! D47 D(9,8,14,13) -163.3931 calculate D2E/DX2 analytically ! ! D48 D(9,8,14,15) 72.3084 calculate D2E/DX2 analytically ! ! D49 D(9,8,14,19) -42.3871 calculate D2E/DX2 analytically ! ! D50 D(10,8,14,13) 67.633 calculate D2E/DX2 analytically ! ! D51 D(10,8,14,15) -56.6656 calculate D2E/DX2 analytically ! ! D52 D(10,8,14,19) -171.3611 calculate D2E/DX2 analytically ! ! D53 D(17,12,13,4) -99.7359 calculate D2E/DX2 analytically ! ! D54 D(17,12,13,14) 10.0531 calculate D2E/DX2 analytically ! ! D55 D(17,12,13,18) 164.1952 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,4) 80.6952 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,14) -169.5157 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,18) -15.3737 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,16) -10.2203 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,21) 172.9065 calculate D2E/DX2 analytically ! ! D61 D(23,12,17,16) 169.3581 calculate D2E/DX2 analytically ! ! D62 D(23,12,17,21) -7.5151 calculate D2E/DX2 analytically ! ! D63 D(4,13,14,8) -0.0132 calculate D2E/DX2 analytically ! ! D64 D(4,13,14,15) 108.6173 calculate D2E/DX2 analytically ! ! D65 D(4,13,14,19) -98.8721 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,8) -108.5804 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,15) 0.0501 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,19) 152.5607 calculate D2E/DX2 analytically ! ! D69 D(18,13,14,8) 98.769 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) -152.6005 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,19) -0.0899 calculate D2E/DX2 analytically ! ! D72 D(8,14,15,16) 99.755 calculate D2E/DX2 analytically ! ! D73 D(8,14,15,22) -80.6541 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) -10.1257 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,22) 169.4652 calculate D2E/DX2 analytically ! ! D76 D(19,14,15,16) -164.1359 calculate D2E/DX2 analytically ! ! D77 D(19,14,15,22) 15.455 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) 10.2378 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,20) -172.8861 calculate D2E/DX2 analytically ! ! D80 D(22,15,16,17) -169.3621 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,20) 7.5141 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) 0.0041 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) 176.6702 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,12) -176.6652 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,21) 0.0009 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 -2.728748 -0.012069 0.004511 2 1 0 -2.779663 -0.014494 -1.085662 3 1 0 -1.664726 -0.004996 0.293551 4 6 0 -3.418290 1.139368 0.701061 5 1 0 -3.257920 2.181284 0.445741 6 6 0 -3.750159 0.685143 1.989134 7 1 0 -4.085044 1.314360 2.806403 8 6 0 -3.404053 -1.169347 0.705534 9 1 0 -3.229201 -2.210174 0.455211 10 6 0 -3.741231 -0.714038 1.992054 11 1 0 -4.068025 -1.344084 2.811953 12 6 0 -6.237804 1.425722 0.389385 13 6 0 -5.256755 0.674509 -0.425580 14 6 0 -5.246524 -0.735531 -0.421551 15 6 0 -6.217689 -1.495945 0.397189 16 6 0 -7.024948 -0.710552 1.370343 17 6 0 -7.034166 0.634361 1.366765 18 1 0 -4.897265 1.215992 -1.295821 19 1 0 -4.880468 -1.276443 -1.289448 20 1 0 -7.645074 -1.293731 2.046858 21 1 0 -7.662263 1.212525 2.040225 22 8 0 -6.370885 -2.708891 0.290170 23 8 0 -6.407900 2.635896 0.276119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091365 0.000000 3 H 1.102604 1.773529 0.000000 4 C 1.512104 2.220726 2.133218 0.000000 5 H 2.299022 2.719443 2.709473 1.084664 0.000000 6 C 2.338400 3.299353 2.774946 1.405557 2.205176 7 H 3.383718 4.314863 3.730022 2.215321 2.647341 8 C 1.512205 2.220795 2.133238 2.308764 3.363863 9 H 2.298967 2.719813 2.708603 3.363872 4.391562 10 C 2.338421 3.299442 2.774802 2.281681 3.317764 11 H 3.383734 4.314984 3.729792 3.323485 4.322435 12 C 3.811672 4.026006 4.792617 2.851104 3.074697 13 C 2.654654 2.654509 3.725795 2.205757 2.650455 14 C 2.654077 2.654494 3.724826 2.849200 3.635183 15 C 3.811666 4.026607 4.791987 3.856662 4.720657 16 C 4.561876 4.953676 5.512647 4.108299 4.838192 17 C 4.561823 4.953404 5.512844 3.711165 4.183454 18 H 2.810954 2.458150 3.803449 2.486117 2.579202 19 H 2.811205 2.459151 3.803086 3.454885 4.195166 20 H 5.475774 5.926327 6.363921 5.059332 5.821205 21 H 5.475704 5.925920 6.364250 4.450845 4.783212 22 O 4.540883 4.695696 5.427614 4.867827 5.799014 23 O 4.541106 4.695010 5.428840 3.370153 3.187133 6 7 8 9 10 6 C 0.000000 7 H 1.084431 0.000000 8 C 2.281787 3.323582 0.000000 9 H 3.317707 4.322373 1.084692 0.000000 10 C 1.399212 2.212638 1.405749 2.205105 0.000000 11 H 2.212652 2.658504 2.215489 2.647258 1.084429 12 C 3.048940 3.238634 3.855447 4.719721 3.657867 13 C 2.846189 3.496860 2.848110 3.634304 3.173300 14 C 3.173142 3.996345 2.203001 2.648184 2.844619 15 C 3.657887 4.272036 2.849261 3.073199 3.047592 16 C 3.613185 3.847800 3.709898 4.182587 3.342055 17 C 3.342846 3.351458 4.107104 4.837362 3.612836 18 H 3.519743 4.183016 3.453251 4.193706 3.983912 19 H 3.984284 4.911308 2.484194 2.577280 3.518866 20 H 4.369169 4.478042 4.449818 4.782588 3.947029 21 H 3.947823 3.659767 5.058366 5.820583 4.369034 22 O 4.612391 5.267166 3.368206 3.185300 3.713614 23 O 3.715299 3.680278 4.866966 5.798327 4.612765 11 12 13 14 15 11 H 0.000000 12 C 4.271838 0.000000 13 C 3.996175 1.480184 0.000000 14 C 3.494960 2.512224 1.410083 0.000000 15 C 3.236542 2.921746 2.512213 1.480448 0.000000 16 C 3.350074 2.479020 2.875803 2.524738 1.488469 17 C 3.847181 1.488528 2.524540 2.875820 2.478893 18 H 4.910747 2.163551 1.086166 2.166742 3.458960 19 H 4.181642 3.458689 2.166581 1.086198 2.163581 20 H 3.658304 3.481817 3.961185 3.486786 2.190828 21 H 4.477763 2.190847 3.486564 3.961194 3.481690 22 O 3.677670 4.137943 3.633315 2.380101 1.227257 23 O 5.267419 1.227307 2.380032 3.633464 4.137988 16 17 18 19 20 16 C 0.000000 17 C 1.344949 0.000000 18 H 3.917530 3.463236 0.000000 19 H 3.463166 3.917276 2.492500 0.000000 20 H 1.087348 2.133840 5.002266 4.332930 0.000000 21 H 2.133807 1.087349 4.332947 5.002006 2.506323 22 O 2.363881 3.574399 4.482369 2.601623 2.590789 23 O 3.574463 2.363865 2.601757 4.482236 4.484203 21 22 23 21 H 0.000000 22 O 4.484177 0.000000 23 O 2.590653 5.344933 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 -2.385850 -0.000323 -0.658398 2 1 0 -2.330874 -0.001087 -1.748377 3 1 0 -3.450961 0.000573 -0.373311 4 6 0 -1.706732 -1.154588 0.043691 5 1 0 -1.873226 -2.196055 -0.209531 6 6 0 -1.376570 -0.699263 1.331815 7 1 0 -1.049001 -1.328602 2.151950 8 6 0 -1.705308 1.154175 0.042145 9 1 0 -1.872159 2.195507 -0.211517 10 6 0 -1.376008 0.699948 1.331086 11 1 0 -1.047989 1.329901 2.150567 12 6 0 1.111909 -1.460865 -0.256727 13 6 0 0.139016 -0.705147 -1.077283 14 6 0 0.138345 0.704936 -1.076936 15 6 0 1.111605 1.460881 -0.256547 16 6 0 1.909895 0.672574 0.721637 17 6 0 1.909993 -0.672375 0.721569 18 1 0 -0.220910 -1.246448 -1.947457 19 1 0 -0.220806 1.246051 -1.947587 20 1 0 2.531452 1.253298 1.398950 21 1 0 2.531646 -1.253025 1.398858 22 8 0 1.273430 2.672477 -0.366128 23 8 0 1.274203 -2.672456 -0.366229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448535 0.9891292 0.6660131 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.3099581287 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\yr3 comp lab\ex2 exo TS dft.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.529147449 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.91D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.50D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.16D-04. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-08 1.90D-05. 5 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.45D-11 5.32D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.13D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13274 -19.13263 -10.27486 -10.27478 -10.22603 Alpha occ. eigenvalues -- -10.22602 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20886 -10.20765 -10.20711 -1.03152 -1.02942 Alpha occ. eigenvalues -- -0.88970 -0.83371 -0.76996 -0.72883 -0.72787 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53779 -0.49216 -0.48232 -0.46760 -0.46721 Alpha occ. eigenvalues -- -0.44678 -0.41701 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39321 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32853 -0.28687 -0.25808 -0.25400 -0.25141 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09079 -0.03740 -0.02162 0.04090 0.06875 Alpha virt. eigenvalues -- 0.08016 0.10837 0.12068 0.13553 0.13581 Alpha virt. eigenvalues -- 0.15097 0.15136 0.15963 0.17377 0.17487 Alpha virt. eigenvalues -- 0.19700 0.19868 0.20672 0.21914 0.25274 Alpha virt. eigenvalues -- 0.26947 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36195 0.37929 0.43082 0.44857 0.48426 Alpha virt. eigenvalues -- 0.48558 0.50349 0.51926 0.52831 0.54428 Alpha virt. eigenvalues -- 0.54789 0.56137 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61797 0.62438 0.64904 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72479 0.72864 0.74570 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80420 0.81542 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82685 0.83927 0.84247 Alpha virt. eigenvalues -- 0.86570 0.87301 0.88290 0.89340 0.91576 Alpha virt. eigenvalues -- 0.92346 0.92866 0.94908 0.95854 0.96805 Alpha virt. eigenvalues -- 0.99203 1.01526 1.04640 1.05789 1.06988 Alpha virt. eigenvalues -- 1.09270 1.12490 1.14716 1.18152 1.20917 Alpha virt. eigenvalues -- 1.22389 1.23323 1.27427 1.28331 1.34159 Alpha virt. eigenvalues -- 1.35790 1.40073 1.40795 1.41786 1.42123 Alpha virt. eigenvalues -- 1.43718 1.45360 1.48634 1.52254 1.53993 Alpha virt. eigenvalues -- 1.54517 1.62909 1.64040 1.65245 1.70179 Alpha virt. eigenvalues -- 1.77129 1.77531 1.79465 1.83238 1.84512 Alpha virt. eigenvalues -- 1.84724 1.85950 1.89007 1.90260 1.91045 Alpha virt. eigenvalues -- 1.91982 1.92519 1.94247 1.98306 1.98589 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05223 2.08275 2.09863 Alpha virt. eigenvalues -- 2.10510 2.11492 2.13668 2.20205 2.20461 Alpha virt. eigenvalues -- 2.21757 2.24202 2.27769 2.28225 2.30756 Alpha virt. eigenvalues -- 2.32016 2.34414 2.36828 2.40392 2.45222 Alpha virt. eigenvalues -- 2.47130 2.50716 2.57243 2.57978 2.59740 Alpha virt. eigenvalues -- 2.62871 2.62885 2.63414 2.65580 2.66896 Alpha virt. eigenvalues -- 2.68100 2.71168 2.76371 2.83236 2.91144 Alpha virt. eigenvalues -- 2.95544 2.96967 2.97908 3.01623 3.18203 Alpha virt. eigenvalues -- 3.25401 3.99324 4.03194 4.08892 4.18666 Alpha virt. eigenvalues -- 4.25665 4.30668 4.35417 4.36557 4.52479 Alpha virt. eigenvalues -- 4.54465 4.63822 4.66218 4.94527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117063 0.368126 0.344234 0.361817 -0.039372 -0.067731 2 H 0.368126 0.566593 -0.031422 -0.034348 -0.001142 0.005413 3 H 0.344234 -0.031422 0.557179 -0.026307 0.000079 -0.002233 4 C 0.361817 -0.034348 -0.026307 5.066509 0.366398 0.518906 5 H -0.039372 -0.001142 0.000079 0.366398 0.552349 -0.039635 6 C -0.067731 0.005413 -0.002233 0.518906 -0.039635 4.903484 7 H 0.006375 -0.000115 -0.000212 -0.049451 -0.003437 0.370590 8 C 0.361766 -0.034356 -0.026296 -0.072727 0.004904 -0.052852 9 H -0.039343 -0.001138 0.000075 0.004905 -0.000131 0.007083 10 C -0.067773 0.005415 -0.002222 -0.052845 0.007083 0.529050 11 H 0.006372 -0.000115 -0.000212 0.006254 -0.000109 -0.046831 12 C 0.001499 0.000334 -0.000029 -0.003617 -0.001172 -0.005175 13 C -0.026508 -0.002933 0.003417 0.104913 -0.014837 -0.002766 14 C -0.026624 -0.002932 0.003424 -0.029951 0.001987 -0.028208 15 C 0.001518 0.000335 -0.000030 -0.000586 -0.000005 -0.001261 16 C 0.000121 -0.000006 -0.000002 -0.001292 -0.000030 0.000801 17 C 0.000122 -0.000006 -0.000002 -0.001225 0.000093 0.004798 18 H -0.003119 0.001510 0.000052 -0.008482 -0.000161 0.000738 19 H -0.003137 0.001509 0.000053 0.000564 -0.000070 0.000592 20 H 0.000000 0.000000 0.000000 0.000009 0.000000 0.000056 21 H 0.000000 0.000000 0.000000 -0.000037 -0.000002 -0.000106 22 O 0.000126 0.000000 -0.000001 -0.000009 0.000000 0.000092 23 O 0.000126 0.000000 -0.000001 -0.003077 0.002474 -0.001455 7 8 9 10 11 12 1 C 0.006375 0.361766 -0.039343 -0.067773 0.006372 0.001499 2 H -0.000115 -0.034356 -0.001138 0.005415 -0.000115 0.000334 3 H -0.000212 -0.026296 0.000075 -0.002222 -0.000212 -0.000029 4 C -0.049451 -0.072727 0.004905 -0.052845 0.006254 -0.003617 5 H -0.003437 0.004904 -0.000131 0.007083 -0.000109 -0.001172 6 C 0.370590 -0.052852 0.007083 0.529050 -0.046831 -0.005175 7 H 0.567654 0.006254 -0.000109 -0.046857 -0.003209 0.000953 8 C 0.006254 5.067092 0.366364 0.518671 -0.049435 -0.000585 9 H -0.000109 0.366364 0.552419 -0.039637 -0.003434 -0.000005 10 C -0.046857 0.518671 -0.039637 4.904068 0.370579 -0.001260 11 H -0.003209 -0.049435 -0.003434 0.370579 0.567592 -0.000054 12 C 0.000953 -0.000585 -0.000005 -0.001260 -0.000054 4.384037 13 C -0.000035 -0.030073 0.002000 -0.028293 -0.000308 0.353557 14 C -0.000308 0.105177 -0.014904 -0.002958 -0.000043 -0.005412 15 C -0.000054 -0.003697 -0.001184 -0.005205 0.000961 -0.016945 16 C 0.000129 -0.001234 0.000093 0.004837 0.000542 -0.013098 17 C 0.000540 -0.001298 -0.000030 0.000807 0.000129 0.370877 18 H -0.000049 0.000557 -0.000070 0.000592 0.000005 -0.027278 19 H 0.000005 -0.008573 -0.000170 0.000747 -0.000049 0.002151 20 H -0.000001 -0.000037 -0.000002 -0.000107 0.000065 0.003230 21 H 0.000064 0.000009 0.000000 0.000056 -0.000001 -0.031792 22 O 0.000000 -0.003074 0.002487 -0.001461 0.000041 -0.000098 23 O 0.000039 -0.000009 0.000000 0.000092 0.000000 0.521199 13 14 15 16 17 18 1 C -0.026508 -0.026624 0.001518 0.000121 0.000122 -0.003119 2 H -0.002933 -0.002932 0.000335 -0.000006 -0.000006 0.001510 3 H 0.003417 0.003424 -0.000030 -0.000002 -0.000002 0.000052 4 C 0.104913 -0.029951 -0.000586 -0.001292 -0.001225 -0.008482 5 H -0.014837 0.001987 -0.000005 -0.000030 0.000093 -0.000161 6 C -0.002766 -0.028208 -0.001261 0.000801 0.004798 0.000738 7 H -0.000035 -0.000308 -0.000054 0.000129 0.000540 -0.000049 8 C -0.030073 0.105177 -0.003697 -0.001234 -0.001298 0.000557 9 H 0.002000 -0.014904 -0.001184 0.000093 -0.000030 -0.000070 10 C -0.028293 -0.002958 -0.005205 0.004837 0.000807 0.000592 11 H -0.000308 -0.000043 0.000961 0.000542 0.000129 0.000005 12 C 0.353557 -0.005412 -0.016945 -0.013098 0.370877 -0.027278 13 C 5.440407 0.298333 -0.005456 -0.001272 -0.112908 0.343344 14 C 0.298333 5.440796 0.353219 -0.112895 -0.001271 -0.033414 15 C -0.005456 0.353219 4.384402 0.370944 -0.013088 0.002154 16 C -0.001272 -0.112895 0.370944 5.250477 0.418620 -0.000512 17 C -0.112908 -0.001271 -0.013088 0.418620 5.250535 0.006581 18 H 0.343344 -0.033414 0.002154 -0.000512 0.006581 0.557425 19 H -0.033364 0.343357 -0.027292 0.006575 -0.000512 -0.006740 20 H -0.000725 0.007113 -0.031807 0.341339 -0.035014 0.000017 21 H 0.007117 -0.000725 0.003232 -0.035033 0.341325 -0.000159 22 O 0.005148 -0.072885 0.521198 -0.067759 0.005852 -0.000055 23 O -0.072885 0.005151 -0.000099 0.005858 -0.067789 0.002391 19 20 21 22 23 1 C -0.003137 0.000000 0.000000 0.000126 0.000126 2 H 0.001509 0.000000 0.000000 0.000000 0.000000 3 H 0.000053 0.000000 0.000000 -0.000001 -0.000001 4 C 0.000564 0.000009 -0.000037 -0.000009 -0.003077 5 H -0.000070 0.000000 -0.000002 0.000000 0.002474 6 C 0.000592 0.000056 -0.000106 0.000092 -0.001455 7 H 0.000005 -0.000001 0.000064 0.000000 0.000039 8 C -0.008573 -0.000037 0.000009 -0.003074 -0.000009 9 H -0.000170 -0.000002 0.000000 0.002487 0.000000 10 C 0.000747 -0.000107 0.000056 -0.001461 0.000092 11 H -0.000049 0.000065 -0.000001 0.000041 0.000000 12 C 0.002151 0.003230 -0.031792 -0.000098 0.521199 13 C -0.033364 -0.000725 0.007117 0.005148 -0.072885 14 C 0.343357 0.007113 -0.000725 -0.072885 0.005151 15 C -0.027292 -0.031807 0.003232 0.521198 -0.000099 16 C 0.006575 0.341339 -0.035033 -0.067759 0.005858 17 C -0.000512 -0.035014 0.341325 0.005852 -0.067789 18 H -0.006740 0.000017 -0.000159 -0.000055 0.002391 19 H 0.557369 -0.000159 0.000017 0.002399 -0.000055 20 H -0.000159 0.561667 -0.006953 0.001997 -0.000069 21 H 0.000017 -0.006953 0.561666 -0.000069 0.001999 22 O 0.002399 0.001997 -0.000069 8.103924 0.000000 23 O -0.000055 -0.000069 0.001999 0.000000 8.104122 Mulliken charges: 1 1 C -0.295656 2 H 0.159277 3 H 0.180457 4 C -0.146319 5 H 0.164734 6 C -0.093350 7 H 0.151232 8 C -0.146545 9 H 0.164729 10 C -0.093379 11 H 0.151261 12 C 0.468683 13 C -0.225873 14 C -0.226026 15 C 0.468747 16 C -0.167204 17 C -0.167138 18 H 0.164671 19 H 0.164782 20 H 0.159383 21 H 0.159393 22 O -0.497850 23 O -0.498010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044078 4 C 0.018415 6 C 0.057883 8 C 0.018184 10 C 0.057883 12 C 0.468683 13 C -0.061202 14 C -0.061243 15 C 0.468747 16 C -0.007821 17 C -0.007744 22 O -0.497850 23 O -0.498010 APT charges: 1 1 C -0.011942 2 H 0.008592 3 H -0.005300 4 C 0.124506 5 H 0.016015 6 C -0.101103 7 H 0.058011 8 C 0.123971 9 H 0.016038 10 C -0.101223 11 H 0.058077 12 C 0.793455 13 C -0.164282 14 C -0.162797 15 C 0.793214 16 C -0.074447 17 C -0.074007 18 H 0.013822 19 H 0.013721 20 H 0.027414 21 H 0.027417 22 O -0.689421 23 O -0.689732 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008651 4 C 0.140522 6 C -0.043091 8 C 0.140009 10 C -0.043146 12 C 0.793455 13 C -0.150460 14 C -0.149076 15 C 0.793214 16 C -0.047032 17 C -0.046590 22 O -0.689421 23 O -0.689732 Electronic spatial extent (au): = 1884.4528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0304 Y= 0.0026 Z= 1.0150 Tot= 3.1958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8591 YY= -90.9030 ZZ= -68.8686 XY= 0.0086 XZ= 5.1617 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0178 YY= -14.0261 ZZ= 8.0083 XY= 0.0086 XZ= 5.1617 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1662 YYY= 0.0120 ZZZ= -0.9533 XYY= -31.0540 XXY= 0.0059 XXZ= 1.2942 XZZ= 3.5515 YZZ= 0.0016 YYZ= 10.3268 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.8001 YYYY= -1090.7908 ZZZZ= -386.0610 XXXY= 0.0197 XXXZ= 34.3908 YYYX= 0.0651 YYYZ= -0.0123 ZZZX= 7.6269 ZZZY= -0.0095 XXYY= -360.7098 XXZZ= -246.9071 YYZZ= -210.5981 XXYZ= -0.0116 YYXZ= 16.1777 ZZXY= 0.0085 N-N= 7.763099581287D+02 E-N=-2.891375415138D+03 KE= 5.702173641048D+02 Exact polarizability: 119.746 -0.025 136.308 3.581 0.010 96.770 Approx polarizability: 188.506 -0.114 294.672 -10.927 0.062 172.794 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 --- -439.9176 -0.0007 -0.0006 -0.0006 3.1094 4.8891 Low frequencies --- 8.3769 83.5382 101.0933 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7497432 13.4306313 18.0028703 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 -- -439.9176 83.5375 101.0926 Red. masses -- 9.7712 4.8327 7.7700 Frc consts -- 1.1141 0.0199 0.0468 IR Inten -- 2.9601 0.6132 11.6687 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.00 -0.10 0.00 -0.02 0.00 0.06 2 1 -0.18 0.00 -0.05 0.00 -0.27 0.00 -0.04 0.00 0.06 3 1 0.08 0.00 0.21 0.00 -0.08 0.00 -0.02 0.00 0.07 4 6 0.35 0.05 -0.24 0.03 0.02 0.18 -0.02 0.00 0.05 5 1 0.13 0.04 -0.08 0.07 -0.02 0.33 -0.04 0.00 0.06 6 6 0.02 0.07 0.02 0.02 0.22 0.10 0.00 0.00 0.05 7 1 -0.11 0.03 0.04 0.04 0.36 0.20 0.00 0.00 0.05 8 6 0.35 -0.05 -0.24 -0.03 0.02 -0.18 -0.02 0.00 0.05 9 1 0.13 -0.04 -0.08 -0.07 -0.02 -0.32 -0.04 0.00 0.06 10 6 0.02 -0.07 0.02 -0.02 0.22 -0.10 0.00 0.00 0.05 11 1 -0.11 -0.03 0.04 -0.04 0.36 -0.20 0.00 0.00 0.05 12 6 -0.05 -0.02 0.02 0.04 -0.05 -0.08 0.01 0.03 -0.03 13 6 -0.36 -0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 0.01 14 6 -0.36 0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 0.01 15 6 -0.05 0.02 0.02 -0.04 -0.05 0.08 0.01 -0.03 -0.03 16 6 0.00 0.00 -0.02 -0.02 -0.08 0.04 -0.25 0.00 0.20 17 6 0.00 0.00 -0.02 0.02 -0.08 -0.04 -0.25 0.00 0.20 18 1 0.10 0.05 -0.03 -0.06 -0.02 0.02 -0.03 0.01 0.00 19 1 0.10 -0.05 -0.03 0.06 -0.02 -0.02 -0.03 -0.01 0.00 20 1 0.04 -0.01 -0.06 -0.04 -0.10 0.07 -0.37 0.00 0.31 21 1 0.04 0.01 -0.06 0.04 -0.10 -0.07 -0.37 0.00 0.31 22 8 0.02 0.00 -0.01 -0.10 -0.03 0.18 0.26 -0.08 -0.26 23 8 0.02 0.00 -0.01 0.10 -0.03 -0.18 0.26 0.08 -0.26 4 5 6 A A A Frequencies -- 126.9795 132.8208 185.3879 Red. masses -- 4.5345 5.3470 6.5397 Frc consts -- 0.0431 0.0556 0.1324 IR Inten -- 0.8178 0.2005 5.4301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.00 0.06 0.00 0.06 0.00 0.19 0.00 2 1 0.00 -0.13 0.00 -0.05 0.00 0.05 0.00 0.38 0.00 3 1 0.00 -0.40 0.00 0.09 0.01 0.16 0.00 -0.10 0.00 4 6 0.26 -0.04 -0.02 0.13 0.00 -0.01 0.22 0.17 -0.18 5 1 0.41 -0.07 0.02 0.12 0.00 0.00 0.14 0.19 -0.20 6 6 0.14 0.03 0.00 0.26 0.00 -0.04 0.08 0.06 -0.08 7 1 0.26 0.10 0.00 0.34 0.00 -0.08 0.14 0.00 -0.16 8 6 -0.25 -0.04 0.02 0.13 0.00 -0.01 -0.22 0.17 0.18 9 1 -0.40 -0.07 -0.02 0.13 0.00 0.00 -0.13 0.19 0.20 10 6 -0.13 0.03 0.00 0.26 0.00 -0.04 -0.08 0.06 0.08 11 1 -0.25 0.10 0.00 0.35 0.00 -0.08 -0.14 0.00 0.15 12 6 -0.06 0.03 0.00 -0.08 -0.01 -0.02 0.05 -0.09 0.06 13 6 -0.03 0.09 0.01 0.04 0.00 -0.14 -0.11 -0.13 0.12 14 6 0.03 0.09 -0.01 0.04 0.00 -0.14 0.11 -0.13 -0.12 15 6 0.06 0.03 0.00 -0.08 0.01 -0.02 -0.05 -0.09 -0.06 16 6 0.01 -0.02 0.01 -0.21 0.00 0.08 -0.02 -0.05 -0.04 17 6 -0.02 -0.02 0.00 -0.21 0.00 0.08 0.02 -0.05 0.04 18 1 -0.01 0.11 -0.02 0.05 -0.01 -0.14 -0.02 -0.17 0.10 19 1 0.01 0.11 0.02 0.05 0.00 -0.14 0.02 -0.17 -0.10 20 1 0.03 -0.05 0.01 -0.31 0.00 0.18 -0.04 0.00 -0.06 21 1 -0.04 -0.05 -0.01 -0.31 0.00 0.18 0.04 0.00 0.06 22 8 0.18 0.01 -0.01 -0.14 0.03 0.07 -0.17 -0.06 0.02 23 8 -0.19 0.01 0.01 -0.13 -0.03 0.07 0.17 -0.06 -0.02 7 8 9 A A A Frequencies -- 273.0419 284.5507 403.1602 Red. masses -- 4.3690 3.6737 7.0999 Frc consts -- 0.1919 0.1753 0.6799 IR Inten -- 0.4766 1.8343 16.3341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.24 0.00 -0.04 0.10 0.00 -0.10 2 1 0.00 -0.06 0.00 0.41 0.00 -0.03 0.33 0.00 -0.09 3 1 0.00 -0.03 0.00 0.20 0.00 -0.22 0.03 0.00 -0.36 4 6 0.00 -0.03 0.01 0.14 0.00 0.06 -0.04 -0.01 0.01 5 1 0.00 -0.03 0.02 0.18 0.00 0.04 0.00 0.00 -0.02 6 6 -0.01 -0.02 0.01 -0.15 0.00 0.14 0.09 -0.01 -0.05 7 1 -0.03 -0.01 0.03 -0.39 0.00 0.24 0.21 -0.01 -0.10 8 6 0.00 -0.03 -0.01 0.14 0.00 0.06 -0.04 0.01 0.01 9 1 0.00 -0.03 -0.02 0.18 0.00 0.04 0.00 0.00 -0.02 10 6 0.01 -0.02 -0.01 -0.15 0.00 0.14 0.09 0.01 -0.05 11 1 0.03 -0.01 -0.03 -0.39 0.00 0.24 0.22 0.01 -0.10 12 6 -0.13 0.01 0.08 0.00 -0.02 -0.05 -0.01 0.05 0.11 13 6 -0.03 0.01 0.00 0.05 0.00 -0.06 0.04 0.04 0.17 14 6 0.03 0.01 0.00 0.05 0.00 -0.06 0.04 -0.04 0.17 15 6 0.13 0.01 -0.08 -0.01 0.02 -0.05 -0.01 -0.05 0.11 16 6 0.25 -0.01 -0.21 -0.05 0.00 -0.03 0.12 0.02 0.16 17 6 -0.25 -0.01 0.21 -0.05 0.00 -0.03 0.12 -0.02 0.16 18 1 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.06 -0.01 0.20 19 1 0.01 0.01 0.01 0.00 0.00 -0.03 0.06 0.01 0.20 20 1 0.45 -0.03 -0.38 -0.10 -0.01 0.03 0.18 0.02 0.10 21 1 -0.45 -0.03 0.38 -0.10 0.01 0.03 0.18 -0.02 0.10 22 8 -0.07 0.05 0.08 -0.08 0.03 -0.05 -0.23 -0.06 -0.26 23 8 0.07 0.05 -0.08 -0.08 -0.03 -0.05 -0.23 0.06 -0.26 10 11 12 A A A Frequencies -- 436.0823 455.7347 472.8274 Red. masses -- 5.2226 9.5933 2.3254 Frc consts -- 0.5852 1.1739 0.3063 IR Inten -- 2.5262 1.3756 7.4660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.10 0.00 0.03 -0.15 0.00 0.13 2 1 0.00 -0.07 0.00 -0.18 0.00 0.02 -0.58 0.00 0.11 3 1 0.00 -0.05 0.00 -0.07 0.00 0.11 -0.02 0.00 0.60 4 6 -0.01 -0.06 0.01 -0.05 0.00 -0.02 0.07 0.01 -0.05 5 1 -0.09 -0.05 0.04 -0.06 0.00 -0.01 0.08 0.00 -0.06 6 6 -0.11 -0.05 0.05 0.01 0.00 -0.02 -0.08 0.00 0.00 7 1 -0.25 -0.05 0.10 0.07 0.00 -0.05 -0.18 0.01 0.05 8 6 0.01 -0.06 -0.01 -0.05 0.00 -0.02 0.07 -0.01 -0.05 9 1 0.09 -0.05 -0.04 -0.06 0.00 -0.01 0.08 0.00 -0.06 10 6 0.11 -0.05 -0.05 0.01 0.00 -0.02 -0.08 0.00 0.00 11 1 0.25 -0.05 -0.10 0.06 0.00 -0.05 -0.18 -0.01 0.05 12 6 -0.05 0.04 0.09 0.07 -0.34 0.00 0.06 0.03 -0.01 13 6 -0.22 -0.05 0.24 0.12 -0.04 0.18 0.08 0.01 -0.05 14 6 0.21 -0.05 -0.24 0.12 0.04 0.18 0.08 -0.01 -0.05 15 6 0.05 0.05 -0.09 0.07 0.34 0.00 0.06 -0.03 -0.01 16 6 -0.09 0.07 0.03 -0.08 0.04 -0.04 0.05 0.00 0.06 17 6 0.09 0.07 -0.03 -0.08 -0.04 -0.04 0.05 0.00 0.06 18 1 -0.19 -0.19 0.32 0.05 0.18 0.07 0.15 -0.01 -0.07 19 1 0.19 -0.19 -0.32 0.04 -0.18 0.07 0.15 0.01 -0.08 20 1 -0.18 0.13 0.06 -0.11 -0.19 0.20 -0.03 0.02 0.12 21 1 0.18 0.13 -0.06 -0.11 0.19 0.20 -0.02 -0.02 0.12 22 8 0.08 0.07 0.12 0.00 0.38 -0.10 -0.06 -0.02 -0.04 23 8 -0.08 0.07 -0.12 0.00 -0.38 -0.10 -0.06 0.02 -0.04 13 14 15 A A A Frequencies -- 477.8521 569.8073 585.8218 Red. masses -- 5.1122 3.0221 2.2526 Frc consts -- 0.6878 0.5781 0.4555 IR Inten -- 0.5532 1.1621 0.3702 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 -0.01 0.00 -0.02 2 1 0.01 0.01 0.00 0.00 -0.10 0.00 0.08 0.00 -0.02 3 1 0.00 0.05 -0.01 0.00 0.27 0.00 -0.04 0.00 -0.12 4 6 -0.03 0.01 0.00 -0.13 -0.02 0.05 -0.02 0.00 0.01 5 1 0.02 0.02 -0.03 -0.11 -0.02 0.05 -0.04 0.00 0.02 6 6 0.02 0.00 -0.02 0.23 -0.01 -0.07 0.01 0.00 0.00 7 1 0.05 -0.01 -0.04 0.54 0.00 -0.19 0.06 0.00 -0.02 8 6 0.02 0.01 0.00 0.13 -0.02 -0.05 -0.02 0.00 0.01 9 1 -0.02 0.02 0.03 0.11 -0.02 -0.05 -0.04 0.00 0.02 10 6 -0.02 0.00 0.02 -0.23 -0.01 0.07 0.01 0.00 0.00 11 1 -0.04 -0.01 0.04 -0.54 0.00 0.19 0.06 0.00 -0.02 12 6 0.15 -0.02 0.16 -0.04 0.00 0.01 0.16 0.04 -0.14 13 6 0.22 0.06 0.08 -0.04 -0.06 0.02 -0.05 0.00 0.04 14 6 -0.22 0.06 -0.08 0.04 -0.06 -0.02 -0.05 0.01 0.04 15 6 -0.15 -0.02 -0.16 0.04 0.00 -0.01 0.16 -0.04 -0.14 16 6 -0.11 -0.05 -0.18 0.00 0.05 0.02 0.03 0.00 0.01 17 6 0.11 -0.05 0.18 0.00 0.05 -0.02 0.03 0.00 0.01 18 1 0.32 -0.12 0.15 -0.09 -0.11 0.07 -0.19 -0.02 0.11 19 1 -0.32 -0.12 -0.15 0.08 -0.11 -0.07 -0.19 0.02 0.11 20 1 -0.19 0.19 -0.32 -0.01 0.06 0.02 -0.45 0.03 0.42 21 1 0.19 0.19 0.32 0.01 0.06 -0.02 -0.45 -0.04 0.42 22 8 0.09 -0.03 0.11 0.02 0.01 0.04 -0.04 0.00 0.04 23 8 -0.09 -0.03 -0.11 -0.02 0.01 -0.04 -0.04 0.00 0.04 16 17 18 A A A Frequencies -- 630.0399 761.8402 776.1476 Red. masses -- 5.8626 3.7701 3.6835 Frc consts -- 1.3711 1.2892 1.3074 IR Inten -- 0.6646 5.9453 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.16 0.00 0.11 0.00 0.02 0.00 2 1 0.00 0.10 0.00 -0.22 0.00 0.10 0.00 -0.09 0.00 3 1 0.00 -0.14 0.00 0.24 0.00 0.46 0.00 0.12 -0.01 4 6 0.07 0.02 -0.03 0.00 -0.12 -0.01 -0.02 0.02 0.04 5 1 -0.02 0.02 0.01 0.09 -0.09 -0.17 0.18 0.03 -0.12 6 6 -0.05 0.03 0.00 -0.03 -0.03 -0.11 0.01 -0.05 0.05 7 1 -0.13 0.02 0.03 -0.04 0.08 -0.03 0.07 -0.03 0.04 8 6 -0.07 0.02 0.03 0.00 0.12 -0.01 0.02 0.02 -0.04 9 1 0.02 0.02 -0.01 0.09 0.09 -0.17 -0.16 0.03 0.12 10 6 0.05 0.03 0.00 -0.03 0.03 -0.11 -0.01 -0.05 -0.04 11 1 0.13 0.02 -0.03 -0.03 -0.08 -0.03 -0.05 -0.03 -0.04 12 6 0.03 -0.04 -0.08 -0.01 0.05 0.01 0.04 -0.12 -0.05 13 6 0.05 -0.24 -0.14 0.10 0.06 0.16 -0.07 0.18 0.06 14 6 -0.05 -0.24 0.14 0.10 -0.06 0.16 0.07 0.18 -0.06 15 6 -0.03 -0.04 0.07 -0.01 -0.05 0.01 -0.04 -0.12 0.05 16 6 0.07 0.29 -0.01 -0.11 -0.02 -0.14 0.01 0.13 -0.04 17 6 -0.07 0.29 0.01 -0.11 0.02 -0.14 -0.02 0.13 0.04 18 1 0.11 -0.21 -0.18 -0.20 0.08 0.28 -0.30 0.34 0.06 19 1 -0.11 -0.21 0.18 -0.20 -0.08 0.28 0.31 0.33 -0.06 20 1 0.09 0.38 -0.11 -0.16 -0.07 -0.06 -0.01 0.30 -0.16 21 1 -0.09 0.38 0.11 -0.16 0.07 -0.06 0.01 0.30 0.16 22 8 0.12 -0.06 0.10 0.00 -0.07 0.01 -0.03 -0.16 0.00 23 8 -0.12 -0.06 -0.10 0.00 0.07 0.01 0.03 -0.16 0.00 19 20 21 A A A Frequencies -- 777.4362 792.6464 808.2677 Red. masses -- 1.9728 6.5855 1.6149 Frc consts -- 0.7025 2.4378 0.6216 IR Inten -- 14.3595 0.6107 24.5525 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.07 0.00 0.02 0.00 0.04 0.02 0.04 2 1 -0.06 0.00 0.06 0.00 0.00 0.00 0.01 -0.02 0.04 3 1 0.19 0.00 0.24 0.00 0.02 0.00 0.05 0.03 0.05 4 6 -0.03 -0.08 -0.01 0.00 -0.01 0.01 0.02 -0.04 0.02 5 1 -0.45 -0.04 0.10 -0.26 0.00 0.11 0.35 -0.04 -0.21 6 6 0.04 0.00 -0.07 0.03 -0.02 0.01 -0.07 -0.04 0.00 7 1 -0.40 0.03 0.13 -0.01 -0.01 0.03 0.39 0.08 -0.10 8 6 -0.03 0.08 -0.01 0.01 -0.01 -0.01 0.01 0.07 -0.01 9 1 -0.45 0.04 0.10 0.27 0.00 -0.11 0.23 0.08 -0.11 10 6 0.04 0.00 -0.07 -0.03 -0.02 -0.01 -0.07 0.00 -0.05 11 1 -0.40 -0.03 0.13 0.01 -0.01 -0.03 0.33 -0.09 -0.14 12 6 0.00 -0.03 0.00 0.32 0.10 -0.26 0.00 -0.02 -0.02 13 6 -0.07 -0.02 -0.05 -0.09 -0.05 0.11 -0.05 -0.01 -0.05 14 6 -0.07 0.02 -0.05 0.10 -0.05 -0.11 -0.06 -0.01 -0.05 15 6 -0.01 0.03 0.00 -0.32 0.10 0.26 0.00 0.03 -0.02 16 6 0.05 0.01 0.06 0.11 -0.07 -0.12 0.03 0.01 0.08 17 6 0.05 -0.01 0.06 -0.11 -0.07 0.12 0.03 -0.01 0.07 18 1 -0.07 -0.04 -0.03 -0.12 -0.06 0.13 -0.37 -0.10 0.15 19 1 -0.07 0.05 -0.04 0.12 -0.06 -0.13 -0.37 0.06 0.13 20 1 0.03 0.04 0.06 0.26 -0.13 -0.21 0.17 0.03 -0.06 21 1 0.03 -0.03 0.07 -0.26 -0.13 0.21 0.16 -0.05 -0.07 22 8 0.00 0.03 0.00 0.08 0.04 -0.06 0.01 0.04 0.00 23 8 0.00 -0.03 0.00 -0.08 0.04 0.06 0.01 -0.03 0.00 22 23 24 A A A Frequencies -- 808.6277 849.4173 855.7667 Red. masses -- 2.7611 1.4355 1.5622 Frc consts -- 1.0637 0.6102 0.6741 IR Inten -- 2.4705 7.2157 1.9846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 -0.01 0.04 0.00 0.06 0.00 0.08 0.00 2 1 0.00 -0.12 -0.01 0.14 0.00 0.07 0.00 0.08 0.00 3 1 -0.01 0.18 -0.01 0.00 0.00 -0.06 0.00 -0.13 0.00 4 6 0.02 0.10 0.10 -0.01 -0.07 0.00 0.07 0.01 0.03 5 1 0.31 0.15 -0.27 -0.03 -0.05 -0.05 -0.57 0.05 0.21 6 6 0.02 -0.13 0.17 -0.05 0.00 0.00 0.08 -0.06 0.06 7 1 0.11 -0.05 0.20 0.31 0.11 -0.05 -0.13 0.00 0.19 8 6 -0.03 0.08 -0.10 -0.01 0.07 0.00 -0.07 0.00 -0.03 9 1 -0.47 0.13 0.35 -0.02 0.05 -0.05 0.57 0.05 -0.21 10 6 0.01 -0.14 -0.16 -0.05 0.00 0.00 -0.08 -0.06 -0.06 11 1 -0.29 -0.01 -0.13 0.32 -0.11 -0.06 0.14 0.00 -0.20 12 6 0.00 0.03 0.01 -0.05 -0.01 0.04 -0.02 -0.01 0.02 13 6 0.05 -0.06 0.01 -0.02 -0.01 -0.01 -0.02 0.02 -0.03 14 6 -0.02 -0.06 0.02 -0.02 0.01 -0.01 0.02 0.02 0.03 15 6 0.00 0.02 0.00 -0.05 0.01 0.04 0.02 -0.01 -0.02 16 6 0.00 -0.02 0.00 0.06 0.00 -0.04 -0.03 0.00 -0.01 17 6 -0.02 -0.02 -0.03 0.06 0.00 -0.04 0.03 0.00 0.01 18 1 0.10 -0.11 0.02 0.37 0.07 -0.24 0.09 0.09 -0.11 19 1 0.09 -0.15 -0.09 0.37 -0.07 -0.24 -0.09 0.09 0.12 20 1 -0.01 -0.08 0.06 -0.28 0.01 0.26 -0.05 0.04 -0.02 21 1 -0.07 -0.06 -0.02 -0.28 -0.01 0.26 0.06 0.04 0.02 22 8 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 8 -0.01 0.04 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 885.0275 917.3153 931.2051 Red. masses -- 1.6845 1.7412 2.0608 Frc consts -- 0.7774 0.8633 1.0529 IR Inten -- 50.6713 3.6988 3.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.14 0.00 -0.02 0.00 -0.02 0.00 2 1 0.14 0.00 0.06 -0.26 0.00 -0.03 0.00 -0.07 0.00 3 1 -0.02 0.00 -0.09 0.24 0.00 0.38 0.00 -0.28 0.00 4 6 -0.01 -0.05 -0.01 -0.03 0.13 -0.03 0.01 0.04 0.01 5 1 -0.23 -0.03 0.04 -0.35 0.20 -0.06 -0.13 0.06 0.04 6 6 -0.03 0.01 0.01 -0.04 0.00 0.05 0.05 -0.01 -0.03 7 1 0.21 0.10 -0.02 0.32 -0.13 -0.19 -0.29 -0.11 0.03 8 6 -0.01 0.05 -0.01 -0.03 -0.13 -0.03 -0.01 0.04 -0.01 9 1 -0.24 0.03 0.04 -0.35 -0.20 -0.06 0.13 0.06 -0.04 10 6 -0.03 -0.01 0.01 -0.04 0.00 0.05 -0.05 -0.01 0.03 11 1 0.20 -0.10 -0.01 0.32 0.12 -0.19 0.29 -0.11 -0.03 12 6 0.09 0.02 -0.08 0.00 0.00 0.01 -0.01 0.00 0.00 13 6 0.00 -0.02 0.03 0.01 0.00 -0.01 0.13 0.03 0.08 14 6 0.00 0.02 0.03 0.01 0.00 -0.01 -0.13 0.03 -0.08 15 6 0.09 -0.02 -0.08 0.00 0.00 0.01 0.01 0.00 0.00 16 6 -0.08 0.00 0.04 0.00 0.00 0.00 0.09 0.03 0.09 17 6 -0.08 0.00 0.04 0.00 0.00 -0.01 -0.09 0.03 -0.09 18 1 0.32 0.09 -0.18 -0.05 -0.04 0.04 -0.20 -0.22 0.38 19 1 0.32 -0.09 -0.18 -0.05 0.04 0.04 0.20 -0.22 -0.38 20 1 0.32 -0.02 -0.31 -0.02 0.00 0.01 0.16 -0.12 0.16 21 1 0.32 0.02 -0.31 -0.02 0.00 0.01 -0.16 -0.12 -0.15 22 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 23 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 28 29 30 A A A Frequencies -- 968.8503 980.4047 984.5991 Red. masses -- 1.3748 1.8591 1.6862 Frc consts -- 0.7603 1.0528 0.9631 IR Inten -- 13.2062 6.0806 1.2489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.15 0.00 0.03 0.00 0.19 2 1 0.00 0.00 0.00 0.00 0.67 0.00 0.44 0.00 0.22 3 1 0.00 -0.14 0.00 0.00 0.41 0.00 -0.08 0.00 -0.22 4 6 0.03 0.00 -0.02 0.03 -0.14 -0.01 -0.03 0.09 -0.03 5 1 -0.28 0.02 0.09 0.14 -0.19 0.08 0.10 0.18 -0.46 6 6 -0.10 -0.01 0.03 0.01 0.02 0.02 0.02 -0.03 -0.02 7 1 0.58 0.05 -0.19 0.02 0.20 0.16 -0.20 -0.15 -0.03 8 6 -0.03 0.00 0.02 -0.03 -0.14 0.01 -0.03 -0.09 -0.03 9 1 0.28 0.02 -0.08 -0.14 -0.19 -0.08 0.11 -0.18 -0.46 10 6 0.10 -0.01 -0.03 -0.01 0.02 -0.02 0.02 0.03 -0.02 11 1 -0.58 0.05 0.19 -0.03 0.20 -0.16 -0.20 0.15 -0.03 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 13 6 0.03 0.02 0.03 0.03 0.01 0.04 -0.01 0.01 0.01 14 6 -0.03 0.02 -0.03 -0.03 0.01 -0.04 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 16 6 0.03 0.01 0.03 0.03 0.01 0.04 0.00 0.00 0.01 17 6 -0.03 0.01 -0.03 -0.03 0.01 -0.04 0.00 0.00 0.01 18 1 0.08 -0.02 0.03 0.06 -0.04 0.06 0.05 0.05 -0.05 19 1 -0.08 -0.02 -0.03 -0.06 -0.04 -0.06 0.04 -0.05 -0.05 20 1 0.05 -0.03 0.05 0.07 -0.05 0.06 0.01 0.01 -0.01 21 1 -0.06 -0.03 -0.05 -0.07 -0.05 -0.06 0.01 -0.01 -0.01 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1005.1947 1017.9317 1029.6433 Red. masses -- 1.4826 1.2996 1.2827 Frc consts -- 0.8826 0.7934 0.8012 IR Inten -- 14.0694 1.0602 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.09 0.00 -0.03 0.00 0.00 -0.01 0.00 2 1 -0.33 0.00 -0.11 0.01 -0.23 0.00 0.00 -0.04 0.00 3 1 0.17 0.00 0.31 0.00 0.12 -0.01 0.00 0.03 0.00 4 6 -0.07 0.00 0.04 -0.02 0.01 -0.01 0.00 0.00 0.00 5 1 0.38 -0.02 -0.16 0.02 0.03 -0.09 0.00 0.01 -0.02 6 6 0.03 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 -0.10 0.00 -0.09 0.01 0.05 -0.02 0.00 0.01 8 6 -0.07 0.00 0.04 0.02 0.01 0.00 0.00 0.00 0.00 9 1 0.38 0.02 -0.16 -0.03 0.03 0.10 0.00 0.01 0.02 10 6 0.03 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.10 0.00 0.10 0.01 -0.05 0.02 0.00 -0.01 12 6 -0.01 0.00 -0.05 0.02 -0.01 0.01 0.01 0.00 0.00 13 6 -0.04 0.02 0.03 -0.02 0.01 0.07 0.00 0.00 0.01 14 6 -0.04 -0.02 0.02 0.02 0.01 -0.07 0.00 0.00 -0.01 15 6 -0.01 0.00 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.00 16 6 0.01 0.01 0.03 0.03 0.02 0.06 0.09 0.01 -0.06 17 6 0.01 -0.01 0.03 -0.03 0.02 -0.06 -0.09 0.01 0.06 18 1 0.22 0.25 -0.23 0.57 0.08 -0.23 0.11 0.02 -0.04 19 1 0.19 -0.25 -0.22 -0.58 0.09 0.24 -0.11 0.02 0.04 20 1 0.02 0.09 -0.04 0.18 -0.06 -0.01 -0.49 0.00 0.48 21 1 0.02 -0.09 -0.04 -0.18 -0.06 0.01 0.49 0.01 -0.48 22 8 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 23 8 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1082.3554 1099.0088 1109.1472 Red. masses -- 1.5309 1.1950 1.1896 Frc consts -- 1.0567 0.8504 0.8622 IR Inten -- 22.9807 0.4693 19.1963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.03 2 1 0.10 0.00 0.04 0.00 0.00 0.00 -0.05 0.00 -0.04 3 1 -0.05 0.00 -0.09 0.00 -0.37 0.00 -0.01 0.00 -0.01 4 6 0.05 0.03 0.00 -0.04 -0.04 -0.05 -0.02 -0.01 -0.03 5 1 -0.12 0.00 0.23 -0.15 0.08 -0.48 -0.12 0.08 -0.34 6 6 -0.02 0.01 -0.03 0.02 0.03 0.03 0.03 0.03 0.05 7 1 0.02 -0.04 -0.09 0.05 0.31 0.24 0.06 0.44 0.35 8 6 0.05 -0.03 0.00 0.04 -0.04 0.05 -0.02 0.01 -0.03 9 1 -0.13 0.00 0.24 0.15 0.08 0.49 -0.11 -0.08 -0.33 10 6 -0.02 -0.01 -0.03 -0.02 0.03 -0.03 0.03 -0.03 0.05 11 1 0.02 0.04 -0.09 -0.05 0.31 -0.24 0.06 -0.43 0.35 12 6 -0.07 -0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 13 6 0.04 0.06 0.03 0.00 0.00 0.00 0.03 0.01 0.01 14 6 0.04 -0.06 0.03 0.00 0.00 0.00 0.03 -0.01 0.01 15 6 -0.07 0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 16 6 0.04 0.03 0.04 0.00 0.00 0.00 0.01 0.01 0.01 17 6 0.04 -0.03 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 -0.17 0.44 -0.11 -0.06 -0.01 0.03 -0.10 0.05 0.03 19 1 -0.17 -0.44 -0.11 0.06 -0.01 -0.03 -0.10 -0.05 0.03 20 1 -0.11 0.35 -0.10 -0.01 0.00 -0.01 -0.05 0.15 -0.05 21 1 -0.11 -0.35 -0.10 0.01 0.01 0.01 -0.05 -0.15 -0.05 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1129.6993 1145.7495 1165.0107 Red. masses -- 2.3257 1.1513 1.1242 Frc consts -- 1.7488 0.8905 0.8990 IR Inten -- 4.0005 1.6961 13.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.05 0.00 -0.04 0.00 0.01 0.00 0.01 2 1 0.07 0.00 0.06 0.00 -0.47 0.00 0.00 0.00 0.01 3 1 0.07 0.00 0.10 0.00 0.78 0.00 0.02 0.00 0.04 4 6 -0.02 0.13 0.06 0.05 -0.01 -0.05 -0.01 0.00 0.01 5 1 0.27 0.05 0.29 -0.17 0.03 -0.09 0.07 -0.02 0.04 6 6 -0.03 0.14 -0.12 -0.01 0.00 0.00 0.00 0.01 -0.01 7 1 -0.01 0.48 0.10 -0.01 0.11 0.08 -0.02 -0.05 -0.05 8 6 -0.02 -0.13 0.06 -0.05 -0.01 0.05 -0.01 0.00 0.01 9 1 0.27 -0.05 0.29 0.17 0.03 0.09 0.07 0.02 0.04 10 6 -0.03 -0.14 -0.12 0.01 0.00 0.00 0.00 -0.01 -0.01 11 1 -0.01 -0.48 0.11 0.01 0.11 -0.08 -0.02 0.05 -0.05 12 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 13 6 -0.02 0.00 0.00 0.02 0.00 -0.02 0.01 -0.05 0.02 14 6 -0.02 0.00 0.00 -0.02 0.00 0.02 0.01 0.05 0.02 15 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 18 1 0.09 -0.04 -0.03 -0.13 -0.04 0.07 0.18 -0.36 0.14 19 1 0.09 0.04 -0.03 0.13 -0.04 -0.07 0.18 0.36 0.14 20 1 0.04 -0.10 0.04 0.01 -0.02 0.01 -0.18 0.47 -0.21 21 1 0.04 0.10 0.04 -0.01 -0.01 -0.01 -0.18 -0.47 -0.21 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 40 41 42 A A A Frequencies -- 1246.1297 1297.9225 1322.9740 Red. masses -- 1.9883 1.6909 1.5909 Frc consts -- 1.8191 1.6782 1.6406 IR Inten -- 0.0075 3.0843 1.7458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 2 1 0.00 0.07 0.00 0.00 -0.82 0.00 0.00 0.04 0.00 3 1 0.00 -0.05 0.00 0.00 -0.37 0.00 0.00 -0.03 0.00 4 6 -0.01 0.01 0.01 0.01 -0.06 0.00 -0.06 0.08 -0.10 5 1 0.01 0.01 -0.01 0.11 -0.11 0.12 0.17 -0.09 0.44 6 6 0.00 0.00 0.01 -0.02 -0.01 -0.06 0.00 -0.07 0.01 7 1 0.01 -0.02 -0.01 0.01 0.15 0.05 0.07 0.37 0.32 8 6 0.01 0.01 -0.01 -0.01 -0.06 0.00 0.06 0.08 0.10 9 1 -0.01 0.01 0.01 -0.11 -0.11 -0.12 -0.18 -0.09 -0.44 10 6 0.00 0.00 -0.01 0.02 -0.01 0.06 0.00 -0.07 -0.01 11 1 -0.01 -0.02 0.01 -0.01 0.15 -0.05 -0.07 0.37 -0.32 12 6 0.12 0.00 0.15 0.00 0.00 0.01 0.00 0.00 -0.01 13 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.12 0.00 -0.15 0.00 0.00 -0.01 -0.01 0.00 -0.01 16 6 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.29 0.37 -0.17 -0.02 0.03 -0.01 0.00 -0.04 0.02 19 1 0.29 0.37 0.17 0.02 0.03 0.01 0.01 -0.02 -0.01 20 1 0.19 -0.35 0.21 0.01 -0.02 0.01 0.01 -0.01 0.00 21 1 -0.18 -0.34 -0.21 -0.01 -0.02 -0.01 0.00 0.01 0.01 22 8 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1323.1327 1391.4286 1392.5291 Red. masses -- 2.8055 1.5612 3.2564 Frc consts -- 2.8938 1.7808 3.7205 IR Inten -- 158.9567 0.9504 22.6206 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 -0.10 2 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.11 3 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 0.07 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.12 0.03 0.19 5 1 0.02 0.01 0.01 -0.01 0.00 0.01 -0.32 0.24 -0.35 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.11 -0.12 7 1 0.01 0.03 0.02 0.00 0.01 0.01 0.00 0.11 0.03 8 6 0.00 0.00 0.01 0.00 0.00 0.01 0.12 -0.03 0.19 9 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.32 -0.25 -0.35 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 -0.12 11 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 12 6 0.17 0.01 0.19 -0.01 -0.01 -0.01 0.01 0.00 0.00 13 6 -0.06 0.02 -0.06 0.07 -0.07 0.07 -0.05 0.11 0.00 14 6 -0.06 -0.02 -0.06 -0.07 -0.07 -0.07 -0.05 -0.10 0.00 15 6 0.17 -0.01 0.19 0.01 -0.01 0.01 0.01 0.00 0.00 16 6 -0.05 0.01 -0.06 0.04 -0.05 0.06 -0.01 0.01 0.00 17 6 -0.05 -0.01 -0.06 -0.04 -0.05 -0.06 0.00 -0.01 0.00 18 1 -0.22 0.34 -0.20 -0.17 0.47 -0.15 0.24 -0.17 0.05 19 1 -0.21 -0.34 -0.20 0.17 0.47 0.15 0.24 0.15 0.04 20 1 -0.19 0.36 -0.23 -0.14 0.40 -0.16 0.00 0.01 0.00 21 1 -0.19 -0.36 -0.23 0.14 0.40 0.16 0.00 -0.03 -0.01 22 8 -0.02 0.01 -0.03 0.00 0.04 0.00 0.01 0.02 0.00 23 8 -0.02 -0.01 -0.03 0.00 0.04 0.00 0.01 -0.02 0.00 46 47 48 A A A Frequencies -- 1409.7194 1464.5074 1497.1758 Red. masses -- 2.3986 3.1490 1.4988 Frc consts -- 2.8085 3.9793 1.9795 IR Inten -- 0.7351 13.2186 4.7020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.06 0.00 -0.05 2 1 0.00 -0.01 0.00 0.20 0.00 0.05 0.66 0.00 0.01 3 1 0.00 -0.05 0.00 0.06 0.00 0.14 0.15 0.00 0.64 4 6 -0.01 0.00 0.01 -0.04 0.03 -0.12 -0.01 0.02 0.00 5 1 0.01 0.00 -0.01 0.12 -0.12 0.38 0.03 -0.01 0.09 6 6 0.00 0.00 0.00 0.01 -0.12 0.04 0.00 -0.10 -0.02 7 1 0.00 -0.01 -0.01 0.08 0.15 0.25 0.04 0.08 0.12 8 6 0.01 0.00 -0.01 -0.04 -0.03 -0.13 -0.01 -0.02 0.00 9 1 -0.02 0.00 0.01 0.12 0.12 0.38 0.03 0.01 0.09 10 6 0.00 0.00 0.00 0.01 0.12 0.04 0.00 0.10 -0.02 11 1 0.00 -0.01 0.01 0.08 -0.15 0.25 0.04 -0.08 0.12 12 6 0.09 0.00 0.09 0.02 0.01 0.01 0.00 -0.01 0.00 13 6 -0.08 0.06 -0.10 -0.05 0.24 -0.01 0.01 -0.09 0.01 14 6 0.08 0.06 0.10 -0.05 -0.24 -0.01 0.01 0.09 0.01 15 6 -0.09 0.00 -0.09 0.02 -0.01 0.01 0.00 0.01 0.00 16 6 0.10 -0.07 0.11 -0.01 0.03 0.00 0.00 -0.01 0.00 17 6 -0.10 -0.07 -0.11 -0.01 -0.03 0.00 0.00 0.01 0.00 18 1 0.06 -0.37 0.10 0.20 -0.19 0.16 -0.08 0.08 -0.07 19 1 -0.06 -0.37 -0.10 0.20 0.19 0.16 -0.08 -0.08 -0.07 20 1 -0.12 0.50 -0.16 0.00 0.02 0.00 0.00 0.00 0.00 21 1 0.12 0.50 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.01 0.01 0.04 0.00 0.00 -0.02 0.00 23 8 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1509.0738 1509.6549 1670.3139 Red. masses -- 3.2077 2.0432 7.8221 Frc consts -- 4.3039 2.7436 12.8580 IR Inten -- 15.2139 0.6946 22.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.06 0.00 -0.05 0.00 0.00 0.00 2 1 -0.01 -0.31 0.00 0.60 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.08 -0.01 0.10 0.00 0.52 0.01 0.00 0.01 4 6 -0.06 -0.04 -0.18 0.00 -0.06 0.00 0.00 0.00 0.00 5 1 0.09 -0.17 0.16 -0.06 -0.01 -0.19 0.01 0.00 0.00 6 6 0.06 0.09 0.22 0.01 0.17 0.03 0.00 0.00 0.00 7 1 -0.03 -0.50 -0.16 -0.05 -0.17 -0.22 0.00 0.00 0.00 8 6 0.06 -0.04 0.18 0.00 0.05 0.01 0.00 0.00 0.00 9 1 -0.09 -0.17 -0.15 -0.07 0.00 -0.19 0.01 0.00 0.00 10 6 -0.06 0.09 -0.22 0.01 -0.17 0.03 0.00 0.00 0.00 11 1 0.03 -0.51 0.17 -0.05 0.16 -0.22 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.09 0.00 13 6 0.01 0.00 0.00 -0.01 0.10 -0.01 0.00 -0.03 0.00 14 6 -0.01 0.00 0.00 -0.01 -0.10 -0.01 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.09 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.53 -0.05 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.53 -0.05 18 1 -0.04 0.00 0.02 0.04 -0.06 0.07 -0.03 0.02 -0.02 19 1 0.04 0.00 -0.02 0.04 0.06 0.07 -0.03 -0.02 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.12 0.33 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.12 0.33 22 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.12 0.02 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.12 0.02 52 53 54 A A A Frequencies -- 1748.6227 1750.6885 3018.9028 Red. masses -- 10.7547 9.9738 1.0716 Frc consts -- 19.3749 18.0106 5.7544 IR Inten -- 396.1434 83.2081 16.0124 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 -0.08 0.00 0.01 2 1 0.00 -0.01 0.00 0.02 0.00 0.00 -0.03 0.00 0.16 3 1 0.00 0.02 0.00 0.00 0.00 0.02 0.95 0.00 -0.26 4 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.04 0.00 0.01 -0.03 0.01 0.00 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.03 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 12 6 -0.08 0.55 0.04 -0.07 0.46 0.04 0.00 0.00 0.00 13 6 0.01 -0.07 0.01 0.02 -0.08 0.01 0.00 0.00 0.00 14 6 -0.01 -0.06 -0.01 0.02 0.09 0.01 0.00 0.00 0.00 15 6 0.07 0.49 -0.04 -0.08 -0.52 0.04 0.00 0.00 0.00 16 6 0.00 -0.04 0.00 -0.01 0.16 -0.02 0.00 0.00 0.00 17 6 0.00 -0.06 -0.01 -0.01 -0.16 -0.02 0.00 0.00 0.00 18 1 -0.10 0.19 -0.08 -0.10 0.17 -0.07 0.00 0.00 0.00 19 1 0.09 0.17 0.07 -0.11 -0.19 -0.08 0.00 0.00 0.00 20 1 -0.07 0.17 -0.09 0.12 -0.20 0.17 0.00 0.00 0.00 21 1 0.09 0.19 0.11 0.11 0.18 0.16 0.00 0.00 0.00 22 8 -0.04 -0.31 0.03 0.04 0.32 -0.03 0.00 0.00 0.00 23 8 0.05 -0.35 -0.03 0.04 -0.28 -0.02 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3140.6824 3189.1101 3189.9334 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3405 6.5168 6.5161 IR Inten -- 14.1162 3.7950 2.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.14 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 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 0.01 0.01 0.00 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 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 -0.01 -0.01 14 6 0.00 0.00 0.00 0.02 -0.03 0.05 0.00 -0.01 0.01 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 -0.01 -0.01 -0.01 0.03 0.03 0.04 17 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.04 18 1 -0.01 -0.02 -0.03 0.24 0.34 0.54 0.05 0.07 0.11 19 1 -0.01 0.02 -0.03 -0.24 0.34 -0.56 -0.05 0.07 -0.11 20 1 0.00 0.00 0.00 0.08 0.07 0.08 -0.40 -0.37 -0.43 21 1 0.00 0.00 0.00 -0.08 0.07 -0.08 0.40 -0.36 0.43 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 -- 3202.9034 3208.8202 3220.9508 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6046 6.6604 6.6419 IR Inten -- 7.0942 8.2139 0.0190 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 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 5 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.06 0.38 0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.17 -0.33 0.43 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 9 1 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.06 0.40 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.04 11 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.17 -0.34 -0.44 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 14 6 -0.02 0.03 -0.05 0.01 -0.01 0.01 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 -0.01 -0.01 -0.03 -0.04 -0.04 0.00 0.00 0.00 17 6 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.00 0.00 0.00 18 1 0.24 0.34 0.55 -0.06 -0.08 -0.13 0.01 0.01 0.02 19 1 0.23 -0.33 0.54 -0.06 0.08 -0.13 -0.01 0.01 -0.02 20 1 0.09 0.09 0.10 0.39 0.36 0.43 0.00 0.00 0.00 21 1 0.09 -0.09 0.10 0.39 -0.36 0.43 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 -- 3228.7946 3237.0431 3247.0043 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7628 6.8564 IR Inten -- 3.7620 6.6452 3.2276 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 -0.05 0.00 0.00 0.00 0.00 0.00 -0.03 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.01 0.05 0.01 -0.01 -0.05 -0.01 0.00 0.03 0.01 5 1 -0.09 -0.57 -0.14 0.09 0.56 0.14 -0.05 -0.35 -0.09 6 6 0.01 -0.02 0.02 0.01 -0.02 0.03 -0.02 0.03 -0.04 7 1 -0.11 0.22 -0.28 -0.12 0.23 -0.30 0.18 -0.35 0.46 8 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 -0.03 0.01 9 1 -0.09 0.58 -0.14 -0.08 0.55 -0.14 -0.05 0.34 -0.09 10 6 0.01 0.02 0.02 -0.01 -0.02 -0.03 -0.02 -0.03 -0.04 11 1 -0.11 -0.21 -0.26 0.13 0.24 0.32 0.18 0.35 0.46 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 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.00 -0.01 -0.01 19 1 -0.01 0.02 -0.04 -0.01 0.01 -0.02 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 1727.267231824.575722709.76831 X 0.99941 0.00017 0.03447 Y -0.00017 1.00000 0.00000 Z -0.03447 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05014 0.04747 0.03196 Rotational constants (GHZ): 1.04485 0.98913 0.66601 1 imaginary frequencies ignored. Zero-point vibrational energy 475623.5 (Joules/Mol) 113.67675 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.19 145.45 182.69 191.10 266.73 (Kelvin) 392.85 409.40 580.06 627.42 655.70 680.29 687.52 819.82 842.87 906.49 1096.12 1116.70 1118.56 1140.44 1162.92 1163.43 1222.12 1231.26 1273.36 1319.81 1339.79 1393.96 1410.58 1416.62 1446.25 1464.57 1481.43 1557.27 1581.23 1595.81 1625.38 1648.48 1676.19 1792.90 1867.42 1903.46 1903.69 2001.95 2003.54 2028.27 2107.10 2154.10 2171.22 2172.05 2403.21 2515.87 2518.85 4343.52 4518.74 4588.41 4589.60 4608.26 4616.77 4634.22 4645.51 4657.38 4671.71 Zero-point correction= 0.181155 (Hartree/Particle) Thermal correction to Energy= 0.191375 Thermal correction to Enthalpy= 0.192319 Thermal correction to Gibbs Free Energy= 0.145295 Sum of electronic and zero-point Energies= -575.347992 Sum of electronic and thermal Energies= -575.337773 Sum of electronic and thermal Enthalpies= -575.336829 Sum of electronic and thermal Free Energies= -575.383852 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.089 40.752 98.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.312 34.791 27.075 Vibration 1 0.600 1.961 3.806 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.991 Vibration 4 0.613 1.921 2.905 Vibration 5 0.631 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147593D-66 -66.830934 -153.883912 Total V=0 0.312325D+17 16.494607 37.980236 Vib (Bot) 0.156300D-80 -80.806041 -186.062785 Vib (Bot) 1 0.246390D+01 0.391624 0.901747 Vib (Bot) 2 0.202966D+01 0.307424 0.707871 Vib (Bot) 3 0.160670D+01 0.205935 0.474182 Vib (Bot) 4 0.153379D+01 0.185767 0.427745 Vib (Bot) 5 0.108137D+01 0.033973 0.078226 Vib (Bot) 6 0.706707D+00 -0.150761 -0.347140 Vib (Bot) 7 0.674036D+00 -0.171317 -0.394472 Vib (Bot) 8 0.441073D+00 -0.355489 -0.818544 Vib (Bot) 9 0.397652D+00 -0.400497 -0.922178 Vib (Bot) 10 0.374531D+00 -0.426512 -0.982081 Vib (Bot) 11 0.355885D+00 -0.448691 -1.033149 Vib (Bot) 12 0.350641D+00 -0.455138 -1.047993 Vib (Bot) 13 0.270152D+00 -0.568391 -1.308770 Vib (Bot) 14 0.258599D+00 -0.587374 -1.352478 Vib (V=0) 0.330750D+03 2.519500 5.801363 Vib (V=0) 1 0.301413D+01 0.479161 1.103310 Vib (V=0) 2 0.259034D+01 0.413357 0.951791 Vib (V=0) 3 0.218270D+01 0.338994 0.780563 Vib (V=0) 4 0.211323D+01 0.324948 0.748220 Vib (V=0) 5 0.169137D+01 0.228238 0.525537 Vib (V=0) 6 0.136570D+01 0.135355 0.311666 Vib (V=0) 7 0.133924D+01 0.126858 0.292102 Vib (V=0) 8 0.116674D+01 0.066975 0.154216 Vib (V=0) 9 0.113885D+01 0.056466 0.130017 Vib (V=0) 10 0.112472D+01 0.051044 0.117533 Vib (V=0) 11 0.111372D+01 0.046777 0.107707 Vib (V=0) 12 0.111070D+01 0.045595 0.104986 Vib (V=0) 13 0.106832D+01 0.028699 0.066083 Vib (V=0) 14 0.106291D+01 0.026499 0.061015 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104610D+07 6.019573 13.860580 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023486 -0.000002556 -0.000002191 2 1 -0.000002789 0.000001245 -0.000002554 3 1 0.000000033 -0.000000721 -0.000004913 4 6 -0.000036017 -0.000002460 -0.000060224 5 1 0.000014858 0.000004667 0.000005051 6 6 -0.000016685 0.000003690 0.000033615 7 1 0.000000355 -0.000000063 0.000001130 8 6 0.000002009 -0.000001070 0.000004532 9 1 -0.000001528 0.000001952 -0.000003647 10 6 -0.000000178 -0.000008389 -0.000003144 11 1 0.000004394 0.000000058 0.000001050 12 6 -0.000025557 0.000007197 0.000007857 13 6 0.000051006 0.000030176 0.000025132 14 6 -0.000011843 -0.000035799 0.000004350 15 6 0.000000822 0.000004606 -0.000007935 16 6 0.000000665 -0.000002478 0.000002191 17 6 -0.000000310 0.000004324 0.000000991 18 1 -0.000007208 0.000002507 -0.000009531 19 1 0.000000713 -0.000000068 0.000002728 20 1 0.000000529 0.000000266 0.000001554 21 1 0.000000749 0.000000154 0.000001550 22 8 -0.000001666 -0.000003513 0.000000736 23 8 0.000004163 -0.000003726 0.000001673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060224 RMS 0.000014270 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031695 RMS 0.000005150 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 --- -0.02349 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01246 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01987 0.02146 0.02218 0.02539 0.02601 Eigenvalues --- 0.03067 0.03430 0.03574 0.03624 0.03885 Eigenvalues --- 0.04251 0.04284 0.04944 0.05152 0.05420 Eigenvalues --- 0.06069 0.07195 0.07531 0.07941 0.08932 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13572 Eigenvalues --- 0.15564 0.15940 0.17624 0.20709 0.21719 Eigenvalues --- 0.22922 0.25021 0.25724 0.28519 0.30682 Eigenvalues --- 0.31428 0.31666 0.32533 0.33876 0.34929 Eigenvalues --- 0.36000 0.36056 0.36200 0.36214 0.36761 Eigenvalues --- 0.36765 0.36818 0.37099 0.39337 0.43236 Eigenvalues --- 0.55730 0.81311 0.81379 Eigenvectors required to have negative eigenvalues: R12 R7 D68 D70 D8 1 0.57068 0.56974 0.14785 -0.14761 -0.14536 D17 D77 D58 R17 D14 1 0.14535 -0.11676 0.11636 -0.10921 0.10847 Angle between quadratic step and forces= 71.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042009 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06238 0.00000 0.00000 0.00001 0.00001 2.06239 R2 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 R3 2.85746 0.00001 0.00000 0.00010 0.00010 2.85756 R4 2.85765 0.00001 0.00000 -0.00010 -0.00010 2.85756 R5 2.04972 0.00001 0.00000 0.00003 0.00003 2.04975 R6 2.65612 0.00003 0.00000 0.00013 0.00013 2.65625 R7 4.16828 -0.00002 0.00000 -0.00201 -0.00201 4.16627 R8 2.04928 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.64413 0.00001 0.00000 0.00010 0.00010 2.64422 R10 2.04977 0.00000 0.00000 -0.00002 -0.00002 2.04975 R11 2.65648 0.00000 0.00000 -0.00023 -0.00023 2.65625 R12 4.16307 0.00000 0.00000 0.00322 0.00322 4.16629 R13 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R14 2.79714 0.00002 0.00000 0.00026 0.00026 2.79741 R15 2.81291 0.00000 0.00000 -0.00006 -0.00006 2.81285 R16 2.31927 0.00000 0.00000 -0.00005 -0.00005 2.31923 R17 2.66467 0.00003 0.00000 -0.00004 -0.00004 2.66464 R18 2.05256 0.00001 0.00000 0.00003 0.00003 2.05259 R19 2.79764 0.00000 0.00000 -0.00024 -0.00024 2.79741 R20 2.05262 0.00000 0.00000 -0.00003 -0.00003 2.05259 R21 2.81280 0.00000 0.00000 0.00005 0.00005 2.81285 R22 2.31918 0.00000 0.00000 0.00005 0.00005 2.31923 R23 2.54158 0.00001 0.00000 0.00000 0.00000 2.54159 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 A1 1.88272 0.00000 0.00000 -0.00002 -0.00002 1.88270 A2 2.02702 0.00000 0.00000 -0.00003 -0.00003 2.02699 A3 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A4 1.89064 0.00000 0.00000 -0.00004 -0.00004 1.89060 A5 1.89055 0.00000 0.00000 0.00006 0.00006 1.89060 A6 1.73713 0.00000 0.00000 0.00003 0.00003 1.73716 A7 2.15990 0.00000 0.00000 -0.00017 -0.00017 2.15973 A8 1.85848 0.00000 0.00000 -0.00006 -0.00006 1.85842 A9 1.55511 0.00001 0.00000 0.00061 0.00061 1.55572 A10 2.16645 0.00000 0.00000 -0.00022 -0.00022 2.16624 A11 1.77771 0.00000 0.00000 0.00017 0.00017 1.77789 A12 1.77540 0.00000 0.00000 0.00020 0.00020 1.77560 A13 2.18468 0.00000 0.00000 0.00001 0.00001 2.18470 A14 1.90029 -0.00001 0.00000 -0.00003 -0.00003 1.90026 A15 2.19028 0.00000 0.00000 0.00001 0.00001 2.19029 A16 2.15961 0.00000 0.00000 0.00012 0.00012 2.15973 A17 1.85824 0.00000 0.00000 0.00018 0.00018 1.85842 A18 1.55641 0.00000 0.00000 -0.00069 -0.00069 1.55572 A19 2.16598 0.00000 0.00000 0.00026 0.00026 2.16624 A20 1.77798 0.00000 0.00000 -0.00009 -0.00009 1.77789 A21 1.77607 0.00000 0.00000 -0.00048 -0.00048 1.77560 A22 1.90023 0.00000 0.00000 0.00003 0.00003 1.90026 A23 2.19031 0.00000 0.00000 -0.00002 -0.00002 2.19029 A24 2.18467 0.00000 0.00000 0.00002 0.00002 2.18470 A25 2.03342 0.00000 0.00000 0.00003 0.00003 2.03344 A26 2.14299 0.00000 0.00000 -0.00011 -0.00011 2.14287 A27 2.10676 0.00000 0.00000 0.00009 0.00009 2.10684 A28 1.73579 0.00001 0.00000 0.00017 0.00017 1.73596 A29 1.77546 0.00000 0.00000 0.00060 0.00060 1.77606 A30 1.59911 0.00000 0.00000 0.00016 0.00016 1.59927 A31 2.10683 -0.00001 0.00000 -0.00017 -0.00017 2.10666 A32 1.99050 0.00000 0.00000 -0.00015 -0.00015 1.99034 A33 2.09255 0.00000 0.00000 -0.00011 -0.00011 2.09244 A34 1.77669 -0.00001 0.00000 -0.00064 -0.00064 1.77606 A35 1.73610 0.00001 0.00000 -0.00014 -0.00014 1.73596 A36 1.59967 0.00000 0.00000 -0.00041 -0.00041 1.59927 A37 2.10650 0.00000 0.00000 0.00017 0.00017 2.10666 A38 2.09224 0.00000 0.00000 0.00020 0.00020 2.09244 A39 1.99016 0.00000 0.00000 0.00018 0.00018 1.99034 A40 2.03345 0.00000 0.00000 -0.00001 -0.00001 2.03344 A41 2.14279 0.00000 0.00000 0.00009 0.00009 2.14287 A42 2.10692 0.00000 0.00000 -0.00008 -0.00008 2.10684 A43 2.12894 0.00000 0.00000 0.00005 0.00005 2.12899 A44 2.01870 0.00000 0.00000 -0.00002 -0.00002 2.01868 A45 2.13420 0.00000 0.00000 -0.00003 -0.00003 2.13417 A46 2.12905 0.00000 0.00000 -0.00006 -0.00006 2.12899 A47 2.01865 0.00000 0.00000 0.00003 0.00003 2.01868 A48 2.13414 0.00000 0.00000 0.00003 0.00003 2.13417 D1 -0.88812 -0.00001 0.00000 -0.00111 -0.00111 -0.88923 D2 2.70117 0.00000 0.00000 -0.00012 -0.00012 2.70105 D3 0.92159 0.00000 0.00000 -0.00051 -0.00051 0.92108 D4 1.23265 -0.00001 0.00000 -0.00119 -0.00119 1.23146 D5 -1.46125 0.00000 0.00000 -0.00019 -0.00019 -1.46144 D6 3.04236 0.00000 0.00000 -0.00058 -0.00058 3.04177 D7 -3.07762 -0.00001 0.00000 -0.00112 -0.00112 -3.07875 D8 0.51166 0.00000 0.00000 -0.00013 -0.00013 0.51153 D9 -1.26792 0.00000 0.00000 -0.00052 -0.00052 -1.26844 D10 0.89016 0.00000 0.00000 -0.00093 -0.00093 0.88923 D11 -2.70138 0.00000 0.00000 0.00033 0.00033 -2.70105 D12 -0.92072 0.00000 0.00000 -0.00036 -0.00036 -0.92108 D13 -1.23052 0.00000 0.00000 -0.00095 -0.00095 -1.23147 D14 1.46113 0.00000 0.00000 0.00031 0.00031 1.46144 D15 -3.04139 0.00000 0.00000 -0.00038 -0.00038 -3.04178 D16 3.07969 0.00000 0.00000 -0.00094 -0.00094 3.07874 D17 -0.51185 0.00000 0.00000 0.00032 0.00032 -0.51153 D18 1.26881 0.00000 0.00000 -0.00038 -0.00038 1.26843 D19 2.93020 0.00000 0.00000 -0.00008 -0.00008 2.93012 D20 -0.34054 0.00000 0.00000 -0.00017 -0.00017 -0.34071 D21 0.23843 0.00000 0.00000 0.00091 0.00091 0.23933 D22 -3.03232 0.00001 0.00000 0.00082 0.00082 -3.03150 D23 -1.73748 0.00000 0.00000 0.00062 0.00062 -1.73686 D24 1.27496 0.00001 0.00000 0.00053 0.00053 1.27550 D25 2.85085 0.00000 0.00000 -0.00018 -0.00018 2.85067 D26 0.68161 0.00000 0.00000 -0.00027 -0.00027 0.68134 D27 -1.43032 0.00000 0.00000 -0.00029 -0.00029 -1.43061 D28 -1.26171 0.00000 0.00000 -0.00018 -0.00018 -1.26189 D29 2.85223 0.00000 0.00000 -0.00027 -0.00027 2.85196 D30 0.74030 0.00000 0.00000 -0.00029 -0.00029 0.74001 D31 0.98942 0.00000 0.00000 -0.00026 -0.00026 0.98917 D32 -1.17982 0.00000 0.00000 -0.00034 -0.00034 -1.18016 D33 2.99144 0.00000 0.00000 -0.00036 -0.00036 2.99107 D34 -0.00042 0.00000 0.00000 0.00043 0.00043 0.00000 D35 -3.01199 0.00000 0.00000 0.00015 0.00015 -3.01184 D36 3.01150 0.00000 0.00000 0.00034 0.00034 3.01184 D37 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D38 0.34117 0.00000 0.00000 -0.00046 -0.00046 0.34071 D39 -2.92993 0.00000 0.00000 -0.00019 -0.00019 -2.93013 D40 3.03074 0.00000 0.00000 0.00076 0.00076 3.03150 D41 -0.24036 0.00000 0.00000 0.00103 0.00103 -0.23933 D42 -1.27587 0.00000 0.00000 0.00038 0.00038 -1.27549 D43 1.73621 0.00000 0.00000 0.00065 0.00065 1.73686 D44 -0.68107 0.00000 0.00000 -0.00026 -0.00026 -0.68133 D45 -2.85049 0.00000 0.00000 -0.00017 -0.00017 -2.85066 D46 1.43088 0.00000 0.00000 -0.00027 -0.00027 1.43062 D47 -2.85175 0.00000 0.00000 -0.00021 -0.00021 -2.85196 D48 1.26202 0.00000 0.00000 -0.00012 -0.00012 1.26190 D49 -0.73979 0.00000 0.00000 -0.00021 -0.00021 -0.74001 D50 1.18042 0.00000 0.00000 -0.00025 -0.00025 1.18017 D51 -0.98900 0.00000 0.00000 -0.00016 -0.00016 -0.98916 D52 -2.99082 0.00000 0.00000 -0.00025 -0.00025 -2.99107 D53 -1.74072 0.00000 0.00000 -0.00017 -0.00017 -1.74089 D54 0.17546 0.00000 0.00000 0.00062 0.00062 0.17608 D55 2.86575 0.00000 0.00000 -0.00039 -0.00039 2.86535 D56 1.40840 0.00000 0.00000 -0.00036 -0.00036 1.40804 D57 -2.95861 0.00000 0.00000 0.00043 0.00043 -2.95818 D58 -0.26832 0.00000 0.00000 -0.00058 -0.00058 -0.26890 D59 -0.17838 0.00000 0.00000 -0.00014 -0.00014 -0.17851 D60 3.01779 0.00000 0.00000 -0.00017 -0.00017 3.01762 D61 2.95586 0.00000 0.00000 0.00005 0.00005 2.95590 D62 -0.13116 0.00000 0.00000 0.00001 0.00001 -0.13115 D63 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D64 1.89573 0.00000 0.00000 -0.00032 -0.00032 1.89541 D65 -1.72564 0.00000 0.00000 0.00105 0.00105 -1.72460 D66 -1.89509 -0.00001 0.00000 -0.00033 -0.00033 -1.89542 D67 0.00087 0.00000 0.00000 -0.00088 -0.00088 0.00000 D68 2.66269 0.00000 0.00000 0.00048 0.00048 2.66317 D69 1.72384 0.00000 0.00000 0.00075 0.00075 1.72460 D70 -2.66338 0.00000 0.00000 0.00021 0.00021 -2.66317 D71 -0.00157 0.00000 0.00000 0.00157 0.00157 0.00000 D72 1.74105 0.00000 0.00000 -0.00016 -0.00016 1.74089 D73 -1.40768 0.00000 0.00000 -0.00036 -0.00036 -1.40804 D74 -0.17673 0.00000 0.00000 0.00065 0.00065 -0.17608 D75 2.95773 0.00000 0.00000 0.00045 0.00045 2.95818 D76 -2.86471 0.00000 0.00000 -0.00064 -0.00064 -2.86535 D77 0.26974 0.00000 0.00000 -0.00084 -0.00084 0.26890 D78 0.17868 0.00000 0.00000 -0.00017 -0.00017 0.17851 D79 -3.01743 0.00000 0.00000 -0.00019 -0.00019 -3.01762 D80 -2.95593 0.00000 0.00000 0.00002 0.00002 -2.95590 D81 0.13115 0.00000 0.00000 0.00001 0.00001 0.13115 D82 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D83 3.08348 0.00000 0.00000 -0.00003 -0.00003 3.08344 D84 -3.08339 0.00000 0.00000 -0.00005 -0.00005 -3.08344 D85 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-6.369375D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0914 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1026 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5121 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5122 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0847 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4056 -DE/DX = 0.0 ! ! R7 R(4,13) 2.2058 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(6,10) 1.3992 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0847 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4057 -DE/DX = 0.0 ! ! R12 R(8,14) 2.203 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0844 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4802 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4885 -DE/DX = 0.0 ! ! R16 R(12,23) 1.2273 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4101 -DE/DX = 0.0 ! ! R18 R(13,18) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4804 -DE/DX = 0.0 ! ! R20 R(14,19) 1.0862 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4885 -DE/DX = 0.0 ! ! R22 R(15,22) 1.2273 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3449 -DE/DX = 0.0 ! ! R24 R(16,20) 1.0873 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.872 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.1399 -DE/DX = 0.0 ! ! A3 A(2,1,8) 116.1381 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3257 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.3203 -DE/DX = 0.0 ! ! A6 A(4,1,8) 99.5301 -DE/DX = 0.0 ! ! A7 A(1,4,5) 123.753 -DE/DX = 0.0 ! ! A8 A(1,4,6) 106.4832 -DE/DX = 0.0 ! ! A9 A(1,4,13) 89.1012 -DE/DX = 0.0 ! ! A10 A(5,4,6) 124.1286 -DE/DX = 0.0 ! ! A11 A(5,4,13) 101.8555 -DE/DX = 0.0 ! ! A12 A(6,4,13) 101.7229 -DE/DX = 0.0 ! ! A13 A(4,6,7) 125.1732 -DE/DX = 0.0 ! ! A14 A(4,6,10) 108.8785 -DE/DX = 0.0 ! ! A15 A(7,6,10) 125.4937 -DE/DX = 0.0 ! ! A16 A(1,8,9) 123.7364 -DE/DX = 0.0 ! ! A17 A(1,8,10) 106.4692 -DE/DX = 0.0 ! ! A18 A(1,8,14) 89.1757 -DE/DX = 0.0 ! ! A19 A(9,8,10) 124.1016 -DE/DX = 0.0 ! ! A20 A(9,8,14) 101.8709 -DE/DX = 0.0 ! ! A21 A(10,8,14) 101.7614 -DE/DX = 0.0 ! ! A22 A(6,10,8) 108.875 -DE/DX = 0.0 ! ! A23 A(6,10,11) 125.4952 -DE/DX = 0.0 ! ! A24 A(8,10,11) 125.1726 -DE/DX = 0.0 ! ! A25 A(13,12,17) 116.5062 -DE/DX = 0.0 ! ! A26 A(13,12,23) 122.784 -DE/DX = 0.0 ! ! A27 A(17,12,23) 120.7083 -DE/DX = 0.0 ! ! A28 A(4,13,12) 99.4533 -DE/DX = 0.0 ! ! A29 A(4,13,14) 101.7262 -DE/DX = 0.0 ! ! A30 A(4,13,18) 91.6223 -DE/DX = 0.0 ! ! A31 A(12,13,14) 120.7127 -DE/DX = 0.0 ! ! A32 A(12,13,18) 114.047 -DE/DX = 0.0 ! ! A33 A(14,13,18) 119.8942 -DE/DX = 0.0 ! ! A34 A(8,14,13) 101.797 -DE/DX = 0.0 ! ! A35 A(8,14,15) 99.4712 -DE/DX = 0.0 ! ! A36 A(8,14,19) 91.6545 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.6933 -DE/DX = 0.0 ! ! A38 A(13,14,19) 119.8766 -DE/DX = 0.0 ! ! A39 A(15,14,19) 114.0277 -DE/DX = 0.0 ! ! A40 A(14,15,16) 116.5081 -DE/DX = 0.0 ! ! A41 A(14,15,22) 122.7728 -DE/DX = 0.0 ! ! A42 A(16,15,22) 120.7179 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.9794 -DE/DX = 0.0 ! ! A44 A(15,16,20) 115.6631 -DE/DX = 0.0 ! ! A45 A(17,16,20) 122.2804 -DE/DX = 0.0 ! ! A46 A(12,17,16) 121.9856 -DE/DX = 0.0 ! ! A47 A(12,17,21) 115.6601 -DE/DX = 0.0 ! ! A48 A(16,17,21) 122.2772 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -50.8854 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.7654 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) 52.8029 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 70.6259 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -83.7233 -DE/DX = 0.0 ! ! D6 D(3,1,4,13) 174.3143 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -176.3349 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 29.3159 -DE/DX = 0.0 ! ! D9 D(8,1,4,13) -72.6465 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 51.0023 -DE/DX = 0.0 ! ! D11 D(2,1,8,10) -154.7775 -DE/DX = 0.0 ! ! D12 D(2,1,8,14) -52.7532 -DE/DX = 0.0 ! ! D13 D(3,1,8,9) -70.5036 -DE/DX = 0.0 ! ! D14 D(3,1,8,10) 83.7166 -DE/DX = 0.0 ! ! D15 D(3,1,8,14) -174.2591 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) 176.453 -DE/DX = 0.0 ! ! D17 D(4,1,8,10) -29.3268 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) 72.6975 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 167.8883 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -19.5116 -DE/DX = 0.0 ! ! D21 D(5,4,6,7) 13.6608 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -173.739 -DE/DX = 0.0 ! ! D23 D(13,4,6,7) -99.5501 -DE/DX = 0.0 ! ! D24 D(13,4,6,10) 73.05 -DE/DX = 0.0 ! ! D25 D(1,4,13,12) 163.3417 -DE/DX = 0.0 ! ! D26 D(1,4,13,14) 39.0531 -DE/DX = 0.0 ! ! D27 D(1,4,13,18) -81.9514 -DE/DX = 0.0 ! ! D28 D(5,4,13,12) -72.2907 -DE/DX = 0.0 ! ! D29 D(5,4,13,14) 163.4207 -DE/DX = 0.0 ! ! D30 D(5,4,13,18) 42.4163 -DE/DX = 0.0 ! ! D31 D(6,4,13,12) 56.6897 -DE/DX = 0.0 ! ! D32 D(6,4,13,14) -67.5989 -DE/DX = 0.0 ! ! D33 D(6,4,13,18) 171.3966 -DE/DX = 0.0 ! ! D34 D(4,6,10,8) -0.0243 -DE/DX = 0.0 ! ! D35 D(4,6,10,11) -172.5741 -DE/DX = 0.0 ! ! D36 D(7,6,10,8) 172.5463 -DE/DX = 0.0 ! ! D37 D(7,6,10,11) -0.0035 -DE/DX = 0.0 ! ! D38 D(1,8,10,6) 19.5475 -DE/DX = 0.0 ! ! D39 D(1,8,10,11) -167.8729 -DE/DX = 0.0 ! ! D40 D(9,8,10,6) 173.6488 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -13.7716 -DE/DX = 0.0 ! ! D42 D(14,8,10,6) -73.1021 -DE/DX = 0.0 ! ! D43 D(14,8,10,11) 99.4775 -DE/DX = 0.0 ! ! D44 D(1,8,14,13) -39.0224 -DE/DX = 0.0 ! ! D45 D(1,8,14,15) -163.3209 -DE/DX = 0.0 ! ! D46 D(1,8,14,19) 81.9836 -DE/DX = 0.0 ! ! D47 D(9,8,14,13) -163.3931 -DE/DX = 0.0 ! ! D48 D(9,8,14,15) 72.3084 -DE/DX = 0.0 ! ! D49 D(9,8,14,19) -42.3871 -DE/DX = 0.0 ! ! D50 D(10,8,14,13) 67.633 -DE/DX = 0.0 ! ! D51 D(10,8,14,15) -56.6656 -DE/DX = 0.0 ! ! D52 D(10,8,14,19) -171.3611 -DE/DX = 0.0 ! ! D53 D(17,12,13,4) -99.7359 -DE/DX = 0.0 ! ! D54 D(17,12,13,14) 10.0531 -DE/DX = 0.0 ! ! D55 D(17,12,13,18) 164.1952 -DE/DX = 0.0 ! ! D56 D(23,12,13,4) 80.6952 -DE/DX = 0.0 ! ! D57 D(23,12,13,14) -169.5157 -DE/DX = 0.0 ! ! D58 D(23,12,13,18) -15.3737 -DE/DX = 0.0 ! ! D59 D(13,12,17,16) -10.2203 -DE/DX = 0.0 ! ! D60 D(13,12,17,21) 172.9065 -DE/DX = 0.0 ! ! D61 D(23,12,17,16) 169.3581 -DE/DX = 0.0 ! ! D62 D(23,12,17,21) -7.5151 -DE/DX = 0.0 ! ! D63 D(4,13,14,8) -0.0132 -DE/DX = 0.0 ! ! D64 D(4,13,14,15) 108.6173 -DE/DX = 0.0 ! ! D65 D(4,13,14,19) -98.8721 -DE/DX = 0.0 ! ! D66 D(12,13,14,8) -108.5804 -DE/DX = 0.0 ! ! D67 D(12,13,14,15) 0.0501 -DE/DX = 0.0 ! ! D68 D(12,13,14,19) 152.5607 -DE/DX = 0.0 ! ! D69 D(18,13,14,8) 98.769 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -152.6005 -DE/DX = 0.0 ! ! D71 D(18,13,14,19) -0.0899 -DE/DX = 0.0 ! ! D72 D(8,14,15,16) 99.755 -DE/DX = 0.0 ! ! D73 D(8,14,15,22) -80.6541 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) -10.1257 -DE/DX = 0.0 ! ! D75 D(13,14,15,22) 169.4652 -DE/DX = 0.0 ! ! D76 D(19,14,15,16) -164.1359 -DE/DX = 0.0 ! ! D77 D(19,14,15,22) 15.455 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) 10.2378 -DE/DX = 0.0 ! ! D79 D(14,15,16,20) -172.8861 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) -169.3621 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) 7.5141 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) 0.0041 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) 176.6702 -DE/DX = 0.0 ! ! D84 D(20,16,17,12) -176.6652 -DE/DX = 0.0 ! ! D85 D(20,16,17,21) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d)|C11H10O2|CMM314|17 -Oct-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d) Freq||Title Card Required||0,1|C,-2.7287477492,-0.0120686783,0. 0045110887|H,-2.7796629914,-0.0144944292,-1.085662492|H,-1.6647260346, -0.0049956447,0.293551202|C,-3.4182904508,1.1393682698,0.7010607863|H, -3.2579197341,2.1812839495,0.4457414094|C,-3.7501590171,0.685142576,1. 989134425|H,-4.0850442905,1.314359712,2.8064025425|C,-3.4040533151,-1. 1693471352,0.7055336418|H,-3.2292007462,-2.2101742855,0.4552106036|C,- 3.7412313357,-0.714037691,1.9920541614|H,-4.0680247669,-1.3440836767,2 .8119529235|C,-6.2378038736,1.4257215622,0.3893848019|C,-5.2567549697, 0.6745093386,-0.4255802475|C,-5.2465238093,-0.7355312155,-0.4215513369 |C,-6.2176890063,-1.4959445912,0.397189191|C,-7.0249481875,-0.71055174 28,1.3703434915|C,-7.034165736,0.6343607027,1.3667651853|H,-4.89726504 67,1.2159919528,-1.2958213932|H,-4.8804683006,-1.2764430656,-1.2894479 027|H,-7.6450744126,-1.2937307203,2.0468578721|H,-7.6622633951,1.21252 45453,2.0402246891|O,-6.3708852012,-2.7088905393,0.2901699267|O,-6.407 8997699,2.6358955664,0.2761194307||Version=EM64W-G09RevD.01|State=1-A| HF=-575.5291474|RMSD=4.256e-009|RMSF=1.427e-005|ZeroPoint=0.1811554|Th ermal=0.1913745|Dipole=1.1907139,0.0080951,0.4037678|DipoleDeriv=-0.05 1779,0.0008458,0.1597588,0.0006541,-0.1264937,0.0016144,-0.0302173,0.0 003737,0.1424455,0.0791159,0.0000501,-0.0597375,0.0003518,0.053048,-0. 0006714,0.0439695,-0.0000448,-0.1063883,-0.1248459,-0.0013731,-0.02885 92,-0.0011564,0.0816705,-0.0002965,-0.0302249,-0.0002796,0.0272743,0.2 782839,0.0270437,-0.0431951,-0.0178124,0.0848923,-0.0585963,-0.0776638 ,-0.162831,0.0103427,0.016771,-0.0187637,0.0102944,-0.0130476,-0.03516 16,0.0178902,0.0050638,0.0037994,0.0664369,-0.2628497,-0.2510875,-0.09 29329,-0.2060188,-0.0494399,0.0390598,0.0598461,0.0646788,0.0089809,0. 1263814,0.0514695,0.0856443,0.0171545,0.0398595,-0.0532322,0.0386647,- 0.0405739,0.0077934,0.2775309,-0.0248114,-0.0441868,0.018518,0.0856776 ,0.0569575,-0.0807161,0.1613697,0.008705,0.0164687,0.0196328,0.0106301 ,0.0138055,-0.0349745,-0.0173496,0.0051718,-0.0033099,0.0666187,-0.269 2497,0.2481579,-0.0939631,0.2042559,-0.0432254,-0.0392888,0.0588141,-0 .063033,0.0088068,0.1273576,-0.0500478,0.0852742,-0.0159242,0.0393667, 0.0540918,0.0383481,0.0408388,0.0075056,0.9131671,-0.1367967,-0.082559 4,-0.4603454,1.1840094,-0.2172198,-0.5544403,-0.095503,0.2831893,-0.44 26743,0.3063436,-0.0151106,0.2865245,-0.050198,0.0153071,0.2263368,-0. 0668239,0.0000262,-0.4313777,-0.3113972,-0.011482,-0.2898206,-0.057201 2,-0.0147699,0.2267885,0.069529,0.0001866,0.9035802,0.1318538,-0.08710 2,0.4520855,1.1936685,0.2111008,-0.5564835,0.0837734,0.2823936,-0.0918 404,0.1955535,0.0012625,0.2079935,-0.0734984,-0.1680212,0.0377665,-0.2 112214,-0.0580013,-0.085981,-0.1957247,-0.0001676,-0.2083009,-0.076292 2,0.1680599,0.035567,0.2115705,-0.0597467,0.0402007,-0.0052582,0.02734 04,0.0112487,0.0120076,0.0455482,0.0725474,0.0380232,-0.0107432,0.0400 13,0.0055986,0.0276966,-0.0106167,0.0115346,-0.0453754,0.0729575,-0.03 7211,-0.0103832,0.0277638,-0.0362473,0.06126,-0.0493153,0.0222377,0.04 44817,0.082267,0.0222784,0.0322417,0.0265629,0.0366163,0.0616462,0.049 7609,0.0230912,-0.0435997,0.0823244,-0.0210905,0.0325965,-0.552519,-0. 0757026,0.0156994,-0.4246423,-1.1462358,-0.1660168,0.1232849,-0.087196 ,-0.3695073,-0.5600804,0.0840446,0.0127893,0.4346477,-1.138343,0.17032 62,0.1200281,0.0928833,-0.3707737|Polar=119.7737575,-0.1461018,136.306 9001,-3.494306,-0.1365603,96.744073|PG=C01 [X(C11H10O2)]|NImag=1||0.51 848576,0.00067778,0.40088241,-0.00461651,0.00050381,0.65313437,-0.0459 3539,-0.00001064,-0.01969108,0.05475932,0.00000241,-0.05126239,-0.0006 4766,0.00006856,0.04959883,-0.01435241,-0.00061432,-0.32161355,0.01830 650,0.00068922,0.34726055,-0.27632866,-0.00161315,-0.06581940,-0.00109 687,-0.00001112,-0.00122978,0.30495550,-0.00159328,-0.03501266,-0.0004 5883,-0.00006766,0.00024542,-0.00002212,0.00173469,0.04389129,-0.06161 966,-0.00044163,-0.06389680,-0.03083221,-0.00020389,-0.00743357,0.0703 5269,0.00048295,0.06928669,-0.07108135,0.04380321,0.03189978,-0.002493 61,-0.00357860,-0.00154604,-0.01350867,0.02588002,0.00982976,0.1892850 8,0.03710207,-0.15043041,-0.03600754,-0.00181055,0.00446949,0.00200297 ,0.00059022,-0.00141977,0.00083699,0.01422607,0.71572936,0.04400100,-0 .04556340,-0.09812018,0.01367502,-0.02457455,-0.00793537,-0.00089884,0 .00261329,0.00151653,-0.18340570,-0.12088572,0.46658402,0.00427909,0.0 1434407,-0.00693343,-0.00007333,-0.00005527,0.00023530,0.00029067,-0.0 0097022,-0.00047652,-0.04237767,-0.04339607,0.02655300,0.03900159,-0.0 0660445,-0.00874040,0.00622536,-0.00001365,0.00019809,-0.00038000,0.00 039522,-0.00012305,0.00007752,-0.03813263,-0.32908896,0.07014625,0.043 14813,0.34223105,-0.00666139,-0.01161734,0.00510572,-0.00055144,0.0007 2784,0.00015970,0.00033164,0.00010428,0.00036926,0.02131142,0.06362411 ,-0.06639375,-0.01918380,-0.07391655,0.06573410,-0.00819434,0.00404099 ,0.02485537,0.00031828,0.00320326,0.00084054,0.00106309,0.00047231,0.0 0235156,-0.07641656,-0.01697071,0.06708596,0.00123787,0.00016895,0.003 29055,0.20703257,0.00439403,0.00369961,-0.01553911,0.00352397,-0.00448 377,-0.00016763,0.00212986,-0.00156768,0.00237125,-0.03663043,-0.12444 259,0.03219227,-0.00241264,-0.00145415,0.02922185,-0.05480945,0.666379 28,0.00656251,-0.00915923,-0.03559960,0.00135570,-0.00243485,-0.002062 76,-0.00152695,-0.00045929,-0.00113681,0.09662148,0.07214514,-0.280064 20,-0.00306884,-0.00238574,0.00089522,-0.17682902,0.10304691,0.6673640 6,0.00491885,0.00032496,0.00357974,-0.00025006,0.00099090,0.00063309,0 .00031552,-0.00091154,-0.00082021,0.00067868,0.00435808,0.00360419,-0. 00236739,-0.00006082,-0.00149931,-0.06595490,0.05594687,0.07546931,0.0 5754439,-0.00014301,-0.00104946,0.00313790,-0.00031543,0.00083176,0.00 030714,0.00005368,-0.00010085,-0.00007381,-0.00541018,0.01140219,0.009 01922,0.00002439,0.00021624,-0.00093474,0.05409559,-0.15762765,-0.1249 5355,-0.05814470,0.15829268,0.00114991,0.00198394,-0.00353807,0.000756 60,-0.00083449,-0.00016638,0.00027750,-0.00030376,-0.00028779,0.008652 11,-0.01840600,-0.01082034,-0.00113323,0.00046841,0.00032894,0.0716477 0,-0.12508648,-0.22204432,-0.08129482,0.13767548,0.22893273,-0.0700249 4,-0.04262644,0.03159367,-0.00256217,0.00347578,-0.00153210,-0.0131752 1,-0.02597786,0.00993635,-0.00969711,0.00515717,-0.02201110,-0.0032266 6,0.00172280,0.00169928,0.00290290,-0.00790087,0.01370669,0.00498756,0 .00049638,0.00250292,0.18977810,-0.03588469,-0.15102752,0.03657260,0.0 0177687,0.00461815,-0.00206755,-0.00072903,-0.00175666,-0.00069795,-0. 00460346,-0.06229701,0.00109591,-0.00003351,-0.00255986,-0.00422656,0. 00910989,-0.03536812,-0.02968715,-0.00067322,-0.00621757,0.00161923,-0 .02199435,0.71612868,0.04360817,0.04629285,-0.09838090,0.01335223,0.02 469031,-0.00801961,-0.00087123,-0.00261616,0.00151959,-0.02194673,-0.0 0128810,-0.03489532,0.00414834,-0.00170688,-0.00184491,-0.00221174,-0. 07451938,0.01984315,0.00217417,0.00018593,0.00077893,-0.18485958,0.117 22926,0.46507051,0.00437835,-0.01421389,-0.00679080,-0.00007288,0.0000 5196,0.00022931,0.00028617,0.00097360,-0.00047982,-0.00320274,0.000038 13,0.00414317,0.00211978,-0.00024846,0.00033192,0.00445157,0.00319895, 0.00101237,0.00051518,0.00029435,-0.00016277,-0.04358765,0.04747655,0. 02731968,0.04031691,0.00675824,-0.00882196,-0.00624638,0.00000713,0.00 019532,0.00038321,-0.00038799,-0.00011306,-0.00008237,-0.00172168,-0.0 0255680,0.00176463,0.00028042,-0.00043763,-0.00079152,0.00084152,-0.00 003975,-0.00075512,-0.00020130,-0.00004403,0.00001665,0.04217478,-0.32 845250,-0.06850879,-0.04741525,0.34160376,-0.00685693,0.01157961,0.005 06785,-0.00054065,-0.00073258,0.00015982,0.00033306,-0.00010150,0.0003 7078,0.00165241,0.00425050,-0.00186616,0.00032410,0.00080223,0.0013403 2,0.00311369,-0.00073250,-0.00569639,-0.00040570,-0.00156954,0.0002958 2,0.02198579,-0.06205001,-0.06573161,-0.01995173,0.07231295,0.06504906 ,-0.00809676,-0.00408610,0.02467510,0.00039930,-0.00313686,0.00085263, 0.00109698,-0.00043098,0.00238332,0.00293565,-0.00865143,-0.00312321,0 .00450110,-0.00076383,0.00311100,-0.06334025,-0.00874615,0.02225237,0. 00196709,0.00879379,-0.00142517,-0.07706574,0.01781930,0.06722859,0.00 119440,-0.00010973,0.00369612,0.20566384,-0.00451431,0.00367095,0.0156 9081,-0.00345564,-0.00456405,0.00018630,-0.00210089,-0.00159812,-0.002 34108,0.00838697,-0.03494772,0.07475439,-0.00312165,-0.00008483,0.0007 5020,0.01229767,-0.33473645,-0.02399748,-0.00224101,-0.00683865,0.0032 0263,0.03766879,-0.12411120,-0.03188435,0.00240022,-0.00154928,-0.0291 8643,0.04826020,0.66683375,0.00643609,0.00907421,-0.03570494,0.0013388 5,0.00245929,-0.00207195,-0.00152332,0.00044316,-0.00112382,0.01324087 ,0.03009588,0.01938221,0.00103733,0.00074491,-0.00569436,0.02189497,0. 02512870,-0.11744322,-0.00115570,-0.02365743,0.00623636,0.09730535,-0. 07142897,-0.27930023,-0.00314013,0.00235321,0.00100090,-0.17548032,-0. 10535590,0.66800196,0.00490875,-0.00023763,0.00361536,-0.00023961,-0.0 0100020,0.00064079,0.00030433,0.00091205,-0.00082313,0.00497642,0.0008 2080,0.00216689,0.00051621,0.00020614,-0.00042323,0.00205217,0.0023411 9,-0.00146163,-0.00240536,-0.00036106,-0.00094768,0.00067318,-0.004471 05,0.00371354,-0.00236299,0.00001742,-0.00151110,-0.06453961,-0.054444 49,0.07411261,0.05605361,0.00022161,-0.00107156,-0.00310267,0.00030520 ,0.00082558,-0.00030301,-0.00004746,-0.00008864,0.00006282,-0.00034005 ,-0.00622162,-0.00012711,-0.00028988,-0.00003823,0.00156494,-0.0086874 5,-0.00683070,0.02369141,0.00031528,0.00083801,-0.00057221,0.00530683, 0.01145046,-0.00906039,-0.00006161,0.00021828,0.00091671,-0.05261169,- 0.15797733,0.12564491,0.05650998,0.15861228,0.00116779,-0.00197958,-0. 00352039,0.00074592,0.00084093,-0.00016870,0.00027370,0.00030591,-0.00 028837,0.00252243,-0.00155917,0.00078335,-0.00016200,-0.00001758,0.000 29070,-0.00134754,-0.00317064,0.00615363,-0.00095560,0.00055579,-0.000 22343,0.00839540,0.01842063,-0.01085951,-0.00112495,-0.00048386,0.0003 2716,0.07025773,0.12573939,-0.22309581,-0.07975675,-0.13841678,0.23009 131,0.00047788,-0.00062243,0.00105898,-0.00027915,-0.00008602,-0.00030 841,0.00019267,-0.00064117,-0.00015992,-0.02072132,0.00121746,-0.00899 283,0.00164470,-0.00017613,0.00059022,-0.00192479,-0.00224502,-0.00056 638,0.00005482,0.00025844,0.00028540,0.00188120,-0.00022455,0.00211075 ,0.00009584,-0.00006081,-0.00017571,0.00186343,0.00061054,0.00223577,- 0.00013816,-0.00039240,0.00019070,0.36490259,-0.00197688,0.00086494,0. 00005811,0.00024566,-0.00007023,-0.00037895,-0.00051205,0.00047087,-0. 00033201,0.01142692,-0.00058340,0.00745909,-0.00428347,-0.00021061,-0. 00077632,0.00065547,0.00211021,-0.00091143,-0.00024082,0.00010674,-0.0 0100516,-0.00116087,-0.00243667,-0.00330509,-0.00002302,0.00006321,0.0 0012640,-0.00188317,0.00093732,-0.00006667,0.00052859,-0.00018035,0.00 023395,-0.09523960,0.89490995,-0.00080905,0.00115652,-0.00096845,-0.00 011653,0.00047182,-0.00009523,-0.00062120,0.00111711,-0.00044783,0.000 21224,0.00089440,0.00331488,-0.00080830,0.00000476,-0.00018820,-0.0024 6625,0.00053574,0.00121597,-0.00043388,-0.00045976,-0.00074300,-0.0061 5512,0.00051793,-0.00685466,0.00006469,0.00016806,0.00012145,-0.002110 10,0.00304126,0.00002940,0.00019979,0.00032989,-0.00009866,-0.15504995 ,-0.06195693,0.37656143,-0.02896430,0.00658233,-0.00794205,-0.00077512 ,0.00049640,-0.00138924,-0.00240283,0.00309261,-0.00006347,0.04121893, 0.00647104,0.05626999,-0.00642568,0.00004104,-0.00243951,-0.00108010,0 .02856499,-0.02713868,-0.00064347,0.00011316,-0.00054899,0.00416845,0. 00321779,0.01526191,-0.00149658,-0.00037853,-0.00051369,-0.00047376,-0 .02128405,-0.01295484,0.00076690,-0.00025422,0.00007943,-0.12851369,0. 02143628,0.07018306,0.26540614,-0.00928259,-0.00104781,-0.00177072,0.0 0059656,-0.00006219,-0.00004532,-0.00181113,-0.00139757,0.00094898,0.0 2848846,-0.01057216,0.04060101,-0.00676093,-0.00022348,-0.00377658,0.0 0099850,0.02777338,-0.02743268,-0.00018576,0.00047976,0.00012863,0.035 63263,-0.00544733,0.04417852,-0.00170329,-0.00037879,-0.00036760,0.005 52563,-0.03244003,-0.02115129,-0.00079357,-0.00030862,-0.00039245,0.03 840649,-0.10327414,-0.01367033,-0.06033069,0.64079164,-0.00573595,0.00 036536,-0.00042357,0.00125465,-0.00154808,-0.00007287,0.00023030,-0.00 078596,0.00030562,0.02208980,0.00538283,0.01570423,0.00004782,0.000583 88,0.00021419,-0.00613429,0.01999884,-0.02253868,0.00009567,0.00008974 ,0.00015686,0.00788899,0.00263931,0.00955822,-0.00098716,-0.00005080,- 0.00026925,-0.00177952,-0.01247550,-0.01130824,0.00044800,-0.00040567, 0.00029940,0.08109221,-0.02136924,-0.13491595,-0.23471230,-0.11368587, 0.46256271,-0.02909099,-0.00698112,-0.00795636,-0.00075356,-0.00050464 ,-0.00138947,-0.00239578,-0.00311355,-0.00003145,0.00475031,-0.0029623 9,0.01596120,-0.00151236,0.00036331,-0.00051417,-0.00065504,0.02171598 ,-0.01337584,0.00074611,0.00026962,0.00007144,0.04184379,-0.00556472,0 .05707633,-0.00654709,-0.00013680,-0.00250658,-0.00069345,-0.02912279, -0.02749221,-0.00064460,-0.00013306,-0.00054581,-0.00044022,0.02074330 ,0.00303190,-0.07504919,-0.02502040,0.02317051,0.26345437,0.00886298,- 0.00102197,0.00165292,-0.00060105,-0.00007099,0.00002737,0.00179593,-0 .00141302,-0.00094076,-0.03532343,-0.00614854,-0.04379074,0.00166962,- 0.00034884,0.00035576,-0.00512596,-0.03206973,0.02104671,0.00081373,-0 .00029110,0.00039650,-0.02783728,-0.01132538,-0.03985926,0.00673125,-0 .00012557,0.00377569,-0.00140200,0.02741686,0.02689030,0.00016951,0.00 047976,-0.00013754,0.00315778,-0.02287040,-0.01342181,0.02854563,-0.32 078595,0.02535248,0.05393725,0.64334801,-0.00579399,-0.00043859,-0.000 42906,0.00123997,0.00156500,-0.00008065,0.00020834,0.00079912,0.000307 68,0.00810224,-0.00244321,0.00979746,-0.00099163,0.00004018,-0.0002696 8,-0.00190785,0.01258161,-0.01148042,0.00044220,0.00041511,0.00029696, 0.02242582,-0.00497160,0.01597373,0.00001226,-0.00058716,0.00019260,-0 .00590807,-0.02034862,-0.02267081,0.00009921,-0.00009074,0.00015875,-0 .00738549,-0.01589889,0.00619336,0.02341780,-0.02381283,-0.10248617,-0 .23632884,0.10954064,0.46142986,0.00043677,0.00061731,0.00105118,-0.00 027633,0.00008255,-0.00031276,0.00017635,0.00063410,-0.00016671,0.0018 5193,0.00029442,0.00205309,0.00009282,0.00006038,-0.00017326,0.0018402 2,-0.00059428,0.00222741,-0.00013625,0.00039388,0.00019218,-0.02061977 ,-0.00152686,-0.00888779,0.00158293,0.00020316,0.00057938,-0.00194801, 0.00217594,-0.00058750,0.00005394,-0.00025758,0.00027114,0.00830484,-0 .00240927,-0.01854395,-0.00008136,-0.00283058,-0.00758271,-0.12759998, -0.03827488,0.08088346,0.36241333,0.00196858,0.00088269,-0.00005285,-0 .00024861,-0.00007488,0.00037499,0.00050669,0.00048228,0.00032348,0.00 116773,-0.00240030,0.00329163,0.00002567,0.00006181,-0.00012618,0.0018 7699,0.00094198,0.00008776,-0.00052649,-0.00018434,-0.00023096,-0.0117 0105,-0.00077189,-0.00755714,0.00430513,-0.00014796,0.00078163,-0.0007 2583,0.00211012,0.00089571,0.00023906,0.00011489,0.00100725,0.00240758 ,0.00010900,0.00078400,-0.02040073,-0.02301286,0.01596267,-0.02132190, -0.10383366,0.02224608,0.08693198,0.89826516,-0.00080831,-0.00116922,- 0.00096752,-0.00010845,-0.00047152,-0.00009604,-0.00061005,-0.00113080 ,-0.00044314,-0.00613472,-0.00062010,-0.00684420,0.00006572,-0.0001659 1,0.00012072,-0.00206858,-0.00306937,0.00005344,0.00020630,-0.00032686 ,-0.00009654,0.00025318,-0.00090951,0.00337127,-0.00082388,-0.00001507 ,-0.00019051,-0.00246451,-0.00056234,0.00121445,-0.00044290,0.00044954 ,-0.00075115,-0.01854356,-0.00098911,0.00783985,0.00293362,0.01359991, 0.00598550,0.06997640,0.01439397,-0.13497676,-0.15621919,0.05726566,0. 37585655,-0.00138562,0.00014240,0.00012938,0.00012513,0.00006255,-0.00 007729,-0.00013138,-0.00002385,0.00024431,0.00059401,0.00047756,0.0002 4640,0.00013467,0.00000286,0.00010304,-0.00011140,0.00002156,-0.000300 86,-0.00001216,0.00004967,-0.00000701,0.00156063,-0.00058188,0.0009943 6,0.00002562,0.00002958,0.00009698,0.00006020,-0.00005276,-0.00063699, -0.00028564,-0.00007049,-0.00008301,0.00582760,-0.01483841,-0.00499453 ,-0.00091459,0.00103753,0.00019192,-0.00744780,0.00922342,0.02313237,- 0.13419513,0.01674816,0.06395038,0.33580205,0.00161267,0.00007804,0.00 047505,-0.00003946,0.00010140,-0.00012899,0.00014894,0.00016871,-0.000 34883,0.00014640,-0.00036827,-0.00046603,-0.00005974,0.00005885,-0.000 08017,-0.00077558,-0.00057007,0.00035777,0.00001174,-0.00004016,-0.000 02275,-0.00165199,0.00050835,-0.00144138,0.00013417,-0.00003003,0.0000 4543,-0.00017393,0.00006406,-0.00010966,0.00013108,0.00018929,-0.00005 558,-0.00578599,-0.02905779,0.00834799,0.00084573,-0.00152693,-0.00143 421,-0.00329423,0.01516021,0.00856376,0.01429396,-0.09033258,-0.017175 29,0.05823408,0.82831979,0.00064868,0.00010176,0.00020060,-0.00002118, 0.00007691,0.00019613,0.00016570,0.00014524,0.00013655,-0.00056870,0.0 0030166,-0.00182443,0.00007643,-0.00000487,0.00003803,-0.00152575,-0.0 0058389,0.00108536,0.00030952,0.00019808,0.00023593,0.00093821,0.00010 385,-0.00013210,-0.00004176,0.00007586,-0.00002355,-0.00008227,0.00001 338,-0.00044976,-0.00020617,-0.00018485,0.00009498,-0.00388201,0.02003 820,0.00512179,0.00192707,-0.00271654,-0.00085108,0.01771209,-0.006046 62,-0.00870543,0.06285796,-0.01936447,-0.14776815,-0.24204520,-0.05098 765,0.38793703,-0.00136185,-0.00015906,0.00013637,0.00012546,-0.000061 75,-0.00007861,-0.00012963,0.00001957,0.00023959,0.00151926,0.00059899 ,0.00096186,0.00002787,-0.00002857,0.00009718,0.00004836,0.00004963,-0 .00063309,-0.00028229,0.00006377,-0.00008359,0.00060847,-0.00046454,0. 00025491,0.00013401,-0.00000171,0.00010212,-0.00011447,-0.00002122,-0. 00030339,-0.00001265,-0.00004932,-0.00000722,-0.13373744,-0.01699746,0 .06378278,-0.00736002,-0.00941610,0.02329554,-0.00089859,-0.00102156,0 .00017549,0.00554000,0.01530065,-0.00496550,-0.08399412,0.01023251,0.0 4025025,0.33750071,-0.00162842,0.00005440,-0.00047290,0.00003955,0.000 10193,0.00012845,-0.00015242,0.00016641,0.00035204,0.00166223,0.000542 52,0.00143780,-0.00013361,-0.00003321,-0.00004382,0.00016607,0.0000639 9,0.00010590,-0.00013672,0.00018934,0.00005350,-0.00013125,-0.00037695 ,0.00047190,0.00006041,0.00005983,0.00008137,0.00078179,-0.00055889,-0 .00035839,-0.00001068,-0.00004204,0.00002414,-0.01456049,-0.09055727,0 .01774142,0.00307721,0.01508407,-0.00835882,-0.00083653,-0.00153242,0. 00144060,0.00625948,-0.02893395,-0.00825172,-0.00409394,-0.51629801,0. 00650596,-0.06626266,0.82711825,0.00066022,-0.00009376,0.00020134,-0.0 0002033,-0.00007729,0.00019611,0.00016805,-0.00014261,0.00013519,0.000 92796,-0.00009054,-0.00013306,-0.00004052,-0.00007595,-0.00002342,-0.0 0008561,-0.00001264,-0.00044874,-0.00020625,0.00018087,0.00009359,-0.0 0056945,-0.00031279,-0.00182983,0.00007545,0.00000593,0.00003718,-0.00 154448,0.00056760,0.00108858,0.00031308,-0.00019270,0.00023640,0.06262 794,0.01989968,-0.14792955,0.01762134,0.00616947,-0.00871579,0.0018932 9,0.00274351,-0.00087636,-0.00365539,-0.01992234,0.00527836,0.04036923 ,-0.00367724,-0.08878253,-0.24233223,0.04534043,0.38743085,0.00141848, -0.00017815,-0.00061495,-0.00057069,0.00030642,0.00021531,0.00041777,- 0.00030604,0.00011474,-0.00657503,0.00237491,-0.01369226,0.00087447,-0 .00015904,0.00016494,-0.00123328,-0.00336444,0.00306742,0.00010196,-0. 00011021,0.00007842,-0.00234600,0.00090623,-0.00505920,0.00004475,-0.0 0002172,0.00010059,-0.00113412,0.00451892,0.00158862,0.00021117,0.0000 1983,0.00015029,-0.00698061,-0.01176695,0.01928750,-0.06294263,-0.0361 6098,0.08778547,0.00397909,-0.00545050,0.00170030,0.00402543,-0.000678 44,0.00188935,0.00019034,0.00063769,-0.00090346,-0.00199710,0.00393614 ,0.00292051,0.07556751,0.00049613,-0.00003558,0.00083296,0.00055068,-0 .00020602,-0.00015764,0.00008433,-0.00002498,-0.00015691,-0.00129958,0 .00066751,-0.00230963,-0.00015268,0.00021800,-0.00031311,0.00005006,-0 .00041276,0.00051539,0.00002205,0.00000277,-0.00001435,-0.00085530,-0. 00068401,-0.00075754,0.00016969,-0.00000137,0.00011227,-0.00010883,0.0 0068878,-0.00024741,0.00008321,-0.00002898,0.00000428,0.00437918,0.009 63447,-0.01381549,-0.04277227,-0.12192005,0.11561274,-0.01247660,-0.01 283890,0.02554838,0.00551176,-0.00300132,-0.00172046,-0.00024858,0.000 07535,-0.00024241,0.00239566,-0.00146804,-0.00089168,0.04777355,0.1285 6064,0.00172662,-0.00003471,-0.00012442,-0.00002134,0.00017620,0.00082 215,0.00021837,-0.00032511,0.00042337,-0.00399526,0.00142073,-0.008815 40,0.00015503,-0.00052060,0.00001659,-0.00068969,-0.00173721,0.0017864 9,0.00007866,-0.00003417,0.00007421,-0.00096216,-0.00014261,-0.0018096 7,0.00000386,-0.00005760,0.00008387,-0.00058131,0.00182900,0.00069229, 0.00004947,-0.00004420,0.00009011,0.00391508,0.01367128,-0.01220454,0. 09423707,0.11994571,-0.23354816,-0.00046440,-0.00570402,0.00673961,0.0 0308433,-0.00217989,0.00174864,-0.00056847,0.00015214,-0.00010125,0.00 244287,-0.00251533,-0.00005007,-0.09389049,-0.12310036,0.24266086,0.00 143402,0.00019787,-0.00060232,-0.00055460,-0.00030891,0.00021643,0.000 41559,0.00031286,0.00010977,-0.00234569,-0.00095462,-0.00507978,0.0000 4577,0.00002263,0.00010170,-0.00108165,-0.00454472,0.00161618,0.000215 11,-0.00001617,0.00015087,-0.00659731,-0.00254872,-0.01378774,0.000873 77,0.00016763,0.00015956,-0.00128567,0.00337698,0.00306874,0.00010136, 0.00011209,0.00007780,0.00409456,0.00078718,0.00186453,0.00371318,0.00 572917,0.00205206,-0.06385756,0.03725113,0.08899852,-0.00708360,0.0116 4006,0.01905285,-0.00191618,-0.00392954,0.00292035,0.00019677,-0.00063 818,-0.00090595,-0.00233198,-0.00055348,-0.00201275,0.07676168,-0.0004 6760,-0.00004231,-0.00084169,-0.00055384,-0.00021797,0.00016526,-0.000 07747,-0.00001929,0.00016035,0.00082699,-0.00068382,0.00068240,-0.0001 6946,-0.00000348,-0.00011067,0.00008191,0.00062015,0.00026915,-0.00008 027,-0.00002991,-0.00000197,0.00118686,0.00065346,0.00208372,0.0001643 2,0.00022914,0.00031739,-0.00006477,-0.00036025,-0.00046463,-0.0000200 2,0.00000413,0.00001581,-0.00539242,-0.00304793,0.00176918,0.01268334, -0.01270060,-0.02543508,0.04393545,-0.12197752,-0.11497105,-0.00457151 ,0.00972762,0.01396905,-0.00238886,-0.00153398,0.00093921,0.00024577,0 .00006867,0.00023095,0.00049561,0.00120229,0.00064532,-0.04885853,0.12 846198,0.00172997,0.00005704,-0.00011698,-0.00001665,-0.00017216,0.000 81985,0.00021490,0.00032963,0.00041966,-0.00096621,0.00012600,-0.00181 706,0.00000335,0.00005784,0.00008411,-0.00056043,-0.00183760,0.0007038 3,0.00005018,0.00004541,0.00008998,-0.00400518,-0.00152900,-0.00886522 ,0.00014920,0.00052235,0.00001410,-0.00071746,0.00174254,0.00178749,0. 00007876,0.00003563,0.00007404,0.00307832,0.00224359,0.00172633,-0.000 62009,0.00581142,0.00685467,0.09549162,-0.11923651,-0.23246711,0.00410 662,-0.01372129,-0.01221251,0.00241806,0.00255278,-0.00007066,-0.00056 668,-0.00015726,-0.00010403,-0.00200082,-0.00067826,-0.00017828,-0.095 11196,0.12238616,0.24155661,0.00015178,-0.00006446,-0.00003633,0.00002 915,0.00004480,-0.00001524,-0.00000276,0.00001115,-0.00002884,-0.00035 118,-0.00005544,-0.00021943,-0.00001386,0.00001290,-0.00002677,-0.0001 5454,-0.00014466,0.00013928,0.00002645,-0.00004801,-0.00000583,0.00023 525,0.00018147,0.00003404,-0.00004290,-0.00001707,0.00000636,0.0000282 3,-0.00008897,0.00022512,-0.00009970,0.00007708,-0.00009953,0.00807346 ,0.00161226,0.00584070,-0.00002773,0.00037826,-0.00138529,0.00002251,0 .00277265,0.00271050,-0.00751821,-0.01233504,0.01131281,-0.14104137,-0 .08712373,0.11145067,0.00714573,0.00295143,0.00143857,-0.00007988,-0.0 0019556,-0.00021514,-0.00068224,-0.00057428,0.00072227,0.13836639,0.00 002484,0.00004458,-0.00007160,-0.00000193,-0.00000615,0.00002345,-0.00 000139,0.00003060,0.00001074,0.00013689,-0.00002021,0.00010587,0.00001 042,0.00000844,-0.00000565,0.00002205,0.00000306,0.00010933,-0.0000049 9,-0.00002051,0.00001421,-0.00018351,0.00001137,-0.00020986,0.00000270 ,0.00001147,-0.00001080,-0.00014426,0.00009341,0.00003150,-0.00001207, 0.00002809,0.00001159,0.00305033,-0.00213937,-0.00432786,-0.00024789,- 0.00016350,0.00030412,0.00134065,-0.00223012,-0.00208470,0.01057506,0. 01038417,-0.01145597,-0.08670992,-0.13567643,0.09391817,-0.01985831,-0 .01284458,0.02180745,-0.00012274,0.00008655,0.00014760,0.00066076,0.00 059324,-0.00052209,0.09313881,0.14148766,0.00013208,0.00001741,-0.0000 5942,-0.00001565,0.00002079,0.00005197,0.00004642,0.00005436,0.0000344 3,-0.00015143,-0.00008281,0.00004613,-0.00000707,0.00001528,-0.0000234 4,0.00000028,-0.00000322,0.00025683,0.00001290,-0.00000006,0.00000558, -0.00022996,0.00003909,-0.00020518,0.00002203,0.00001438,-0.00000596,0 .00003038,0.00007060,0.00000720,0.00000409,0.00000767,0.00002687,0.007 50248,-0.00082877,0.00578374,-0.00102978,-0.00033617,-0.00050851,0.001 93051,-0.00340689,-0.00162761,0.01292012,0.01518211,-0.00830733,0.1097 9630,0.09230228,-0.16199909,0.00087053,-0.00079693,0.00766046,-0.00013 958,0.00002610,-0.00019560,0.00093809,0.00043080,-0.00032508,-0.123435 59,-0.10153917,0.16101204,0.00015083,0.00006538,-0.00003777,0.00002981 ,-0.00004440,-0.00001467,-0.00000272,-0.00001156,-0.00002861,0.0002347 9,-0.00017830,0.00003327,-0.00004320,0.00001631,0.00000607,0.00002493, 0.00008993,0.00022436,-0.00009870,-0.00007912,-0.00009896,-0.00035129, 0.00004929,-0.00021852,-0.00001351,-0.00001331,-0.00002682,-0.00015673 ,0.00014275,0.00014000,0.00002592,0.00004855,-0.00000580,-0.00753150,0 .01215372,0.01109020,0.00007599,-0.00272577,0.00269510,-0.00002442,-0. 00038360,-0.00137931,0.00813577,-0.00144070,0.00579286,0.00691260,-0.0 0267308,0.00175481,-0.14344336,0.08761151,0.11226526,-0.00068138,0.000 56018,0.00071144,-0.00008345,0.00019178,-0.00021395,-0.00334465,0.0003 1465,-0.00403965,0.14093285,-0.00002280,0.00004530,0.00007071,0.000002 39,-0.00000693,-0.00002334,0.00000122,0.00003000,-0.00001112,0.0001847 2,0.00001206,0.00020825,-0.00000338,0.00001158,0.00001080,0.00014291,0 .00009616,-0.00002938,0.00001036,0.00002710,-0.00001284,-0.00014178,-0 .00002105,-0.00010798,-0.00001095,0.00000804,0.00000511,-0.00002424,0. 00000358,-0.00010633,0.00000563,-0.00001982,-0.00001426,-0.01075098,0. 01038794,0.01151119,-0.00129821,-0.00225755,0.00212545,0.00024333,-0.0 0016610,-0.00032372,-0.00286672,-0.00217721,0.00444567,0.02013305,-0.0 1271585,-0.02167533,0.08718931,-0.13425771,-0.09252207,-0.00067350,0.0 0059279,0.00052741,0.00011983,0.00008972,-0.00015182,-0.00039533,0.000 99065,0.00007908,-0.09380710,0.13998393,0.00013234,-0.00001655,-0.0000 6018,-0.00001536,-0.00002088,0.00005221,0.00004698,-0.00005354,0.00003 482,-0.00023048,-0.00004191,-0.00020486,0.00002239,-0.00001415,-0.0000 0591,0.00003034,-0.00007116,0.00000748,0.00000408,-0.00000757,0.000026 95,-0.00015331,0.00008096,0.00004586,-0.00000676,-0.00001553,-0.000023 56,0.00000040,0.00000430,0.00025845,0.00001301,0.00000038,0.00000567,0 .01318698,-0.01509971,-0.00828634,0.00189275,0.00343853,-0.00165909,-0 .00103544,0.00032066,-0.00051108,0.00750608,0.00097273,0.00575995,0.00 075537,0.00091828,0.00777381,0.11058952,-0.09093329,-0.16103247,0.0009 4606,-0.00042379,-0.00032692,-0.00013896,-0.00002946,-0.00019436,-0.00 403601,-0.00015382,-0.00264573,-0.12432462,0.09994245,0.15995372,-0.00 028481,-0.00000608,-0.00077480,0.00007216,-0.00002067,0.00003800,-0.00 016553,-0.00039280,-0.00001384,-0.00091087,-0.00047173,-0.00117549,0.0 0004705,-0.00002646,0.00003834,-0.00086827,-0.00061927,-0.00015064,0.0 0004895,-0.00016644,-0.00009204,0.00156081,-0.00168485,0.00180643,0.00 126438,-0.00004069,0.00030168,0.00004727,-0.00003972,0.00078354,0.0000 3045,0.00011334,0.00004607,-0.00501750,0.00018098,0.00583827,-0.000870 18,-0.00056726,0.00596634,0.00369955,-0.03999483,0.00008243,-0.0899585 6,-0.07352115,0.01192388,0.02060756,0.02224684,0.00561868,-0.00054214, 0.00306570,0.00271605,-0.00070335,-0.00234188,-0.00099462,0.00071050,0 .00105439,-0.00225563,0.00099048,-0.00102104,-0.00319098,-0.00173620,0 .00096718,-0.00197992,0.06982323,-0.00034105,-0.00032830,-0.00037500,0 .00020079,-0.00007858,0.00001597,-0.00026309,-0.00042896,-0.00015759,- 0.00190808,0.00030410,-0.00403441,-0.00024136,0.00002918,-0.00010516,- 0.00210937,-0.00260301,0.00156965,0.00048939,0.00009377,0.00017213,0.0 0742025,-0.00086991,0.00364020,-0.00256616,0.00027742,-0.00046152,-0.0 0026120,0.00053077,0.00074538,-0.00012254,-0.00004142,-0.00075823,-0.0 0139869,0.00030821,-0.00060178,-0.00211606,0.00640724,0.00652938,-0.03 306949,-0.05379525,0.00972323,-0.07607256,-0.66854001,-0.05673511,0.00 947075,-0.06411834,-0.02619835,0.00653024,0.00764204,-0.00560691,-0.00 026914,-0.00194724,-0.00006776,0.00168541,0.00088038,0.00202834,0.0007 2097,0.00164870,-0.00068496,0.00086129,-0.00230192,0.00056393,0.093315 77,0.77695701,-0.00035143,0.00026345,-0.00009197,-0.00003805,0.0000304 6,0.00004912,0.00011618,0.00015604,0.00009902,0.00134947,0.00036731,0. 00172346,0.00009341,0.00002854,0.00004111,0.00033641,0.00105069,-0.000 01384,-0.00005495,0.00011443,0.00001477,0.00050116,0.00004731,0.000863 33,0.00005371,0.00000440,-0.00029412,0.00038718,-0.00040937,-0.0008406 7,0.00016896,-0.00008821,0.00035759,0.00477302,0.00048025,-0.00377287, 0.00197179,-0.00021484,-0.00042854,0.00336778,0.02584275,0.01589407,0. 01362310,-0.05558160,-0.09080071,0.00201814,-0.03988119,0.01090473,0.0 0426610,-0.00208579,-0.00298040,-0.00033745,0.00078395,-0.00022963,-0. 00335862,-0.00143188,0.00244699,-0.00327741,0.00203923,0.00169298,-0.0 0107938,-0.00186448,-0.00066983,-0.02285303,0.07057900,0.06459100,-0.0 0029156,0.00000284,-0.00077914,0.00007477,0.00002286,0.00003812,-0.000 17461,0.00039755,-0.00001768,0.00163673,0.00172434,0.00184358,0.001226 47,0.00005337,0.00029557,0.00004318,0.00003498,0.00079687,0.00002990,- 0.00011240,0.00003502,-0.00094649,0.00044805,-0.00124093,0.00004267,0. 00002669,0.00003707,-0.00090893,0.00064852,-0.00013345,0.00005391,0.00 016544,-0.00009020,-0.09212919,0.08156162,0.01071319,0.00267162,0.0407 9581,0.00001286,-0.00088508,0.00048421,0.00606428,-0.00503712,-0.00021 835,0.00583230,-0.00040502,-0.00316854,0.00264609,0.02102701,-0.021026 62,0.00536326,0.00074507,-0.00107172,-0.00222719,-0.00074236,0.0023526 2,-0.00100819,-0.00171041,-0.00096909,-0.00196650,0.00098761,0.0009950 6,-0.00320545,0.00215501,0.00004395,-0.00167607,0.07253683,0.00033776, -0.00033059,0.00036671,-0.00019890,-0.00008184,-0.00001546,0.00026642, -0.00042127,0.00016080,-0.00738849,-0.00094563,-0.00362043,0.00258116, 0.00031349,0.00046462,0.00025436,0.00051861,-0.00073921,0.00012429,-0. 00003611,0.00075968,0.00192030,0.00035315,0.00404963,0.00024121,0.0000 3225,0.00010518,0.00214428,-0.00258278,-0.00156048,-0.00049137,0.00008 855,-0.00017399,0.08408891,-0.66547467,0.05986268,0.03391510,-0.053016 52,-0.00939759,0.00198930,0.00644062,-0.00649261,0.00137026,0.00033124 ,0.00064457,-0.00662448,0.00754441,0.00558671,-0.00828383,-0.06418838, 0.02667263,-0.00170744,0.00084010,-0.00205185,0.00028927,-0.00191371,0 .00006726,-0.00085922,-0.00232110,-0.00058096,-0.00074838,0.00164528,0 .00063916,-0.00002933,-0.00002587,-0.00023045,-0.10319119,0.77323075,- 0.00034974,-0.00026761,-0.00009386,-0.00003650,-0.00003083,0.00004907, 0.00011695,-0.00015142,0.00009894,0.00053329,-0.00002340,0.00088207,0. 00004312,-0.00000690,-0.00029503,0.00037941,0.00040298,-0.00083649,0.0 0016641,0.00009239,0.00035223,0.00134517,-0.00034239,0.00170415,0.0000 9210,-0.00002742,0.00004020,0.00034159,-0.00103134,0.00000452,-0.00005 097,-0.00011537,0.00001606,0.01241641,0.05870771,-0.09140292,0.0035567 9,-0.02544898,0.01608451,0.00195751,0.00020490,-0.00040293,0.00477323, -0.00043898,-0.00377417,0.00426712,0.00209350,-0.00301690,0.00150518,0 .04029074,0.01054818,-0.00337130,0.00139294,0.00244576,-0.00032938,-0. 00077833,-0.00022638,-0.00109892,0.00185827,-0.00067529,-0.00324531,-0 .00208346,0.00170139,-0.00167874,0.00021957,0.00144442,-0.02133342,-0. 07451656,0.06535247||-0.00002349,0.00000256,0.00000219,0.00000279,-0.0 0000124,0.00000255,-0.00000003,0.00000072,0.00000491,0.00003602,0.0000 0246,0.00006022,-0.00001486,-0.00000467,-0.00000505,0.00001669,-0.0000 0369,-0.00003361,-0.00000036,0.00000006,-0.00000113,-0.00000201,0.0000 0107,-0.00000453,0.00000153,-0.00000195,0.00000365,0.00000018,0.000008 39,0.00000314,-0.00000439,-0.00000006,-0.00000105,0.00002556,-0.000007 20,-0.00000786,-0.00005101,-0.00003018,-0.00002513,0.00001184,0.000035 80,-0.00000435,-0.00000082,-0.00000461,0.00000794,-0.00000066,0.000002 48,-0.00000219,0.00000031,-0.00000432,-0.00000099,0.00000721,-0.000002 51,0.00000953,-0.00000071,0.00000007,-0.00000273,-0.00000053,-0.000000 27,-0.00000155,-0.00000075,-0.00000015,-0.00000155,0.00000167,0.000003 51,-0.00000074,-0.00000416,0.00000373,-0.00000167|||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 15 minutes 45.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 14:55:17 2016.