Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5940. 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 08-Mar-2018 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX2_M2\endo_TSPM6_631G_3_jmol.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=101,11=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=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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=1,14=-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 -1.02167 0.60372 0. C -1.02129 2.01515 -0.00046 C -0.73222 2.67538 -1.18054 C 0.24723 2.08735 -2.17503 C 0.24757 0.52969 -2.17391 C -0.73261 -0.05739 -1.17958 H -1.46505 0.06447 0.83329 H -1.46432 2.55516 0.83252 H -0.87089 3.75434 -1.22945 H 0.04658 2.47955 -3.18113 H 0.04822 0.13599 -3.17967 H -0.87168 -1.13632 -1.22787 H 1.25256 0.16906 -1.91483 H 1.25236 2.44882 -1.91764 C -2.59118 2.00068 -2.35678 C -2.59114 0.61729 -2.35688 C -4.42293 1.30883 -1.25949 H -2.28612 2.65526 -3.1617 H -2.28579 -0.03724 -3.16173 H -5.32998 1.30904 -1.88976 H -4.69136 1.30874 -0.19938 O -3.63243 2.45295 -1.54976 O -3.63274 0.16486 -1.55029 Add virtual bond connecting atoms C15 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.35D+00. Add virtual bond connecting atoms H18 and H10 Dist= 4.42D+00. Add virtual bond connecting atoms H19 and H11 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3012 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.3394 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.3405 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.3929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0936 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4206 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4204 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.54 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7628 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1325 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.542 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7615 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1292 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6745 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.9996 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.317 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9467 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 94.1839 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 99.4797 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8241 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1627 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0619 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9637 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1848 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3219 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8263 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9629 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1837 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1673 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0536 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.325 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6626 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0025 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3208 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9501 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.1951 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.4778 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 101.6177 calculate D2E/DX2 analytically ! ! A32 A(5,11,19) 101.5669 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 107.0519 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 88.5732 calculate D2E/DX2 analytically ! ! A35 A(3,15,22) 102.2728 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.246 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 108.9518 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 116.4622 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.0482 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.5829 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.2667 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.2519 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 108.9495 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.4581 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.5848 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.8901 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.887 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.556 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.5695 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.2914 calculate D2E/DX2 analytically ! ! A51 A(10,18,15) 104.0049 calculate D2E/DX2 analytically ! ! A52 A(11,19,16) 104.0335 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8346 calculate D2E/DX2 analytically ! ! A54 A(16,23,17) 105.8406 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0164 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7654 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7446 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0043 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2905 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1592 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.0272 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0026 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4524 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 99.6797 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2855 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1505 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 66.0194 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0195 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4554 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -99.6757 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.4989 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1129 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.3156 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.2274 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.6134 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9581 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -69.5627 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 55.0513 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 169.6228 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -57.1233 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 174.1486 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 57.3566 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 64.5528 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -64.1753 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) 179.0327 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -178.254 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 53.0179 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,22) -63.7741 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0574 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.2397 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1047 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1176 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0646 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.7203 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.2293 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.5885 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0672 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) -35.4711 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) 90.205 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) -151.7703 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -31.5837 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.156 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 69.4871 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -156.2018 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.5379 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) -55.1311 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 89.2252 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -67.0352 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) -169.7041 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,19) -90.1295 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,19) 35.5523 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,19) 151.8458 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,15) 57.0667 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) -174.1961 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -57.4067 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,15) -64.6 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) 64.1372 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -179.0734 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,15) 178.201 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -53.0618 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 63.7276 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,15) -19.6276 calculate D2E/DX2 analytically ! ! D69 D(5,11,19,16) 19.5098 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,6) 0.0323 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,19) -101.5457 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,23) 109.9242 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,6) 101.5976 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) 0.0197 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,23) -148.5104 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,6) -109.8695 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,19) 148.5526 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,23) 0.0225 calculate D2E/DX2 analytically ! ! D79 D(3,15,18,10) 37.1333 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,10) -73.3263 calculate D2E/DX2 analytically ! ! D81 D(22,15,18,10) 140.1432 calculate D2E/DX2 analytically ! ! D82 D(3,15,22,17) -123.8222 calculate D2E/DX2 analytically ! ! D83 D(16,15,22,17) -10.7434 calculate D2E/DX2 analytically ! ! D84 D(18,15,22,17) 141.5998 calculate D2E/DX2 analytically ! ! D85 D(6,16,19,11) -37.0759 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,11) 73.3882 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,11) -140.0834 calculate D2E/DX2 analytically ! ! D88 D(6,16,23,17) 123.7805 calculate D2E/DX2 analytically ! ! D89 D(15,16,23,17) 10.7097 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,17) -141.6345 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) -102.1571 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,15) 136.1542 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,15) 17.2819 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,16) 102.1721 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,16) -136.1325 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,16) -17.2689 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 -1.021672 0.603715 0.000000 2 6 0 -1.021293 2.015152 -0.000461 3 6 0 -0.732220 2.675381 -1.180542 4 6 0 0.247227 2.087354 -2.175025 5 6 0 0.247565 0.529693 -2.173911 6 6 0 -0.732612 -0.057394 -1.179582 7 1 0 -1.465049 0.064469 0.833289 8 1 0 -1.464322 2.555157 0.832518 9 1 0 -0.870887 3.754336 -1.229450 10 1 0 0.046575 2.479546 -3.181128 11 1 0 0.048218 0.135993 -3.179674 12 1 0 -0.871681 -1.136322 -1.227869 13 1 0 1.252560 0.169058 -1.914829 14 1 0 1.252359 2.448815 -1.917640 15 6 0 -2.591179 2.000682 -2.356777 16 6 0 -2.591138 0.617285 -2.356882 17 6 0 -4.422932 1.308832 -1.259489 18 1 0 -2.286119 2.655260 -3.161701 19 1 0 -2.285788 -0.037238 -3.161734 20 1 0 -5.329979 1.309036 -1.889763 21 1 0 -4.691364 1.308742 -0.199376 22 8 0 -3.632433 2.452950 -1.549756 23 8 0 -3.632742 0.164864 -1.550291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411437 0.000000 3 C 2.401929 1.382771 0.000000 4 C 2.922674 2.518548 1.514625 0.000000 5 C 2.518398 2.922409 2.559441 1.557661 0.000000 6 C 1.382763 2.401897 2.732775 2.559479 1.514631 7 H 1.087079 2.167308 3.377783 4.009228 3.491809 8 H 2.167291 1.087076 2.145423 3.491927 4.008950 9 H 3.385365 2.134900 1.088928 2.218810 3.541365 10 H 3.844407 3.387130 2.155741 1.098326 2.203817 11 H 3.387293 3.844800 3.324771 2.203800 1.098316 12 H 2.134921 3.385366 3.814547 3.541348 2.218854 13 H 3.004601 3.499039 3.280272 2.181343 1.098725 14 H 3.500422 3.005517 2.129131 1.098723 2.181356 15 C 3.157415 2.831427 2.300973 2.845539 3.202455 16 C 2.831660 3.157715 3.012493 3.201639 2.845942 17 C 3.694871 3.695293 3.936374 4.822311 4.822527 18 H 3.975427 3.464529 2.517935 2.777389 3.451568 19 H 3.464877 3.975538 3.700945 3.450167 2.777604 20 H 4.757120 4.757398 4.848637 5.638473 5.638893 21 H 3.742119 3.742727 4.301768 5.375789 5.375753 22 O 3.554924 3.067578 2.932069 3.946693 4.375257 23 O 3.068172 3.556010 3.853886 4.374977 3.946997 6 7 8 9 10 6 C 0.000000 7 H 2.145452 0.000000 8 H 3.377776 2.490688 0.000000 9 H 3.814563 4.268845 2.458029 0.000000 10 H 3.324061 4.922718 4.289275 2.505169 0.000000 11 H 2.155797 4.289401 4.923192 4.211951 2.343554 12 H 1.088925 2.458121 4.268892 4.890658 4.211047 13 H 2.129032 3.866328 4.541237 4.222912 2.897631 14 H 3.281147 4.542799 3.867174 2.585762 1.746786 15 C 3.012596 3.897898 3.427660 2.702882 2.804748 16 C 2.301162 3.427955 3.898376 3.751194 3.332406 17 C 3.935914 3.831087 3.831865 4.312588 5.003974 18 H 3.701442 4.831801 4.079112 2.635231 2.339383 19 H 2.518271 4.079726 4.832118 4.484607 3.431398 20 H 4.848430 4.888931 4.889472 5.128256 5.651995 21 H 4.301029 3.608839 3.610008 4.651669 5.719239 22 O 3.853287 4.010149 3.222791 3.069583 4.024572 23 O 2.932163 3.223418 4.011649 4.540384 4.642710 11 12 13 14 15 11 H 0.000000 12 H 2.504904 0.000000 13 H 1.746816 2.586181 0.000000 14 H 2.896866 4.223806 2.279759 0.000000 15 C 3.334763 3.751253 4.280712 3.894413 0.000000 16 C 2.806213 2.703024 3.894911 4.280176 1.383397 17 C 5.005382 4.311747 5.825784 5.825946 2.244553 18 H 3.434554 4.485135 4.500904 3.756479 1.081405 19 H 2.340495 2.635815 3.757291 4.499635 2.212315 20 H 5.653751 5.127797 6.680569 6.680348 2.863128 21 H 5.720241 4.650389 6.290619 6.291267 3.089326 22 O 4.644579 4.539630 5.404868 4.898627 1.392853 23 O 4.025567 3.069283 4.898886 5.405145 2.259536 16 17 18 19 20 16 C 0.000000 17 C 2.244544 0.000000 18 H 2.212264 3.161843 0.000000 19 H 1.081400 3.161934 2.692498 0.000000 20 H 2.863210 1.104527 3.563036 3.563350 0.000000 21 H 3.089319 1.093570 4.046441 4.046483 1.806997 22 O 2.259516 1.420616 2.109943 3.257754 2.075044 23 O 1.392915 1.420433 3.257623 2.109948 2.074846 21 22 23 21 H 0.000000 22 O 2.062540 0.000000 23 O 2.062549 2.288086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813650 -0.705231 1.466997 2 6 0 0.814029 0.706206 1.466536 3 6 0 1.103102 1.366435 0.286455 4 6 0 2.082549 0.778408 -0.708028 5 6 0 2.082887 -0.779253 -0.706914 6 6 0 1.102710 -1.366340 0.287415 7 1 0 0.370273 -1.244477 2.300286 8 1 0 0.371000 1.246211 2.299515 9 1 0 0.964435 2.445390 0.237547 10 1 0 1.881897 1.170600 -1.714131 11 1 0 1.883540 -1.172953 -1.712677 12 1 0 0.963641 -2.445268 0.239128 13 1 0 3.087882 -1.139888 -0.447832 14 1 0 3.087681 1.139869 -0.450643 15 6 0 -0.755857 0.691736 -0.889780 16 6 0 -0.755816 -0.691661 -0.889885 17 6 0 -2.587610 -0.000114 0.207508 18 1 0 -0.450797 1.346314 -1.694704 19 1 0 -0.450466 -1.346184 -1.694737 20 1 0 -3.494657 0.000090 -0.422766 21 1 0 -2.856042 -0.000204 1.267621 22 8 0 -1.797111 1.144004 -0.082759 23 8 0 -1.797420 -1.144082 -0.083294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534218 0.9990009 0.9273870 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1388784559 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.508377836 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.28D-01 1.38D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.29D-02 3.60D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.32D-04 2.84D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 5.73D-07 9.10D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.59D-10 2.34D-06. 62 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 8.11D-13 8.36D-08. 3 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.61D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 395 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16859 -19.16858 -10.28677 -10.23783 -10.23723 Alpha occ. eigenvalues -- -10.18625 -10.18608 -10.18540 -10.18538 -10.16955 Alpha occ. eigenvalues -- -10.16906 -1.10244 -1.00668 -0.83090 -0.76120 Alpha occ. eigenvalues -- -0.73610 -0.73009 -0.64137 -0.60762 -0.60657 Alpha occ. eigenvalues -- -0.58508 -0.52836 -0.50032 -0.49401 -0.46999 Alpha occ. eigenvalues -- -0.45256 -0.45061 -0.43941 -0.40886 -0.39687 Alpha occ. eigenvalues -- -0.38812 -0.37940 -0.36245 -0.35106 -0.34578 Alpha occ. eigenvalues -- -0.32852 -0.32227 -0.31686 -0.27490 -0.19687 Alpha occ. eigenvalues -- -0.19097 Alpha virt. eigenvalues -- -0.00545 0.01448 0.08087 0.10829 0.11217 Alpha virt. eigenvalues -- 0.11959 0.13050 0.13340 0.14452 0.15399 Alpha virt. eigenvalues -- 0.16922 0.17144 0.17480 0.17952 0.19700 Alpha virt. eigenvalues -- 0.20303 0.21193 0.24209 0.24221 0.24768 Alpha virt. eigenvalues -- 0.30420 0.31559 0.32679 0.37455 0.43282 Alpha virt. eigenvalues -- 0.46820 0.47966 0.48365 0.50187 0.52850 Alpha virt. eigenvalues -- 0.53174 0.54551 0.56813 0.57145 0.57427 Alpha virt. eigenvalues -- 0.57980 0.60476 0.61719 0.64286 0.64948 Alpha virt. eigenvalues -- 0.67834 0.68496 0.71887 0.73140 0.73756 Alpha virt. eigenvalues -- 0.75623 0.79301 0.80000 0.81254 0.82514 Alpha virt. eigenvalues -- 0.83233 0.83374 0.84274 0.84647 0.86678 Alpha virt. eigenvalues -- 0.86825 0.87811 0.88287 0.88568 0.90364 Alpha virt. eigenvalues -- 0.93397 0.93685 0.96257 0.97211 1.00663 Alpha virt. eigenvalues -- 1.03586 1.05434 1.10838 1.10924 1.12671 Alpha virt. eigenvalues -- 1.13922 1.17481 1.18833 1.24308 1.26906 Alpha virt. eigenvalues -- 1.29164 1.29914 1.34960 1.35435 1.39176 Alpha virt. eigenvalues -- 1.41847 1.43944 1.46713 1.52509 1.53438 Alpha virt. eigenvalues -- 1.58671 1.61185 1.63166 1.67187 1.69078 Alpha virt. eigenvalues -- 1.69259 1.72598 1.75016 1.82840 1.84237 Alpha virt. eigenvalues -- 1.84764 1.87419 1.87810 1.89382 1.89411 Alpha virt. eigenvalues -- 1.92908 1.92932 1.94375 1.94995 1.96373 Alpha virt. eigenvalues -- 1.97924 2.00553 2.00919 2.04340 2.04384 Alpha virt. eigenvalues -- 2.05499 2.08359 2.10109 2.14002 2.17041 Alpha virt. eigenvalues -- 2.17805 2.24362 2.24887 2.26324 2.27644 Alpha virt. eigenvalues -- 2.29961 2.31944 2.33765 2.36640 2.37534 Alpha virt. eigenvalues -- 2.38276 2.41863 2.42840 2.45096 2.45441 Alpha virt. eigenvalues -- 2.47671 2.48417 2.49884 2.53001 2.54282 Alpha virt. eigenvalues -- 2.55470 2.55594 2.58364 2.59055 2.59480 Alpha virt. eigenvalues -- 2.61214 2.62657 2.65651 2.70593 2.73112 Alpha virt. eigenvalues -- 2.73982 2.74398 2.76837 2.77374 2.77739 Alpha virt. eigenvalues -- 2.78765 2.84974 2.86832 2.88931 2.92757 Alpha virt. eigenvalues -- 2.96210 2.98120 3.05994 3.08856 3.13774 Alpha virt. eigenvalues -- 3.23289 3.24072 3.25361 3.27074 3.28154 Alpha virt. eigenvalues -- 3.33028 3.35542 3.40730 3.41623 3.46664 Alpha virt. eigenvalues -- 3.54135 3.64667 3.75935 4.06030 4.19291 Alpha virt. eigenvalues -- 4.25201 4.38404 4.40759 4.48599 4.50441 Alpha virt. eigenvalues -- 4.58192 4.69190 4.77959 5.04194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818355 0.514660 -0.045056 -0.028480 -0.029281 0.560954 2 C 0.514660 4.818266 0.560984 -0.029279 -0.028461 -0.045069 3 C -0.045056 0.560984 4.966531 0.370156 -0.037109 -0.024115 4 C -0.028480 -0.029279 0.370156 4.967852 0.332715 -0.037091 5 C -0.029281 -0.028461 -0.037109 0.332715 4.967830 0.370123 6 C 0.560954 -0.045069 -0.024115 -0.037091 0.370123 4.966559 7 H 0.376784 -0.048200 0.005725 -0.000058 0.005438 -0.047028 8 H -0.048202 0.376780 -0.047021 0.005439 -0.000058 0.005727 9 H 0.007051 -0.037036 0.372280 -0.051648 0.005258 0.000182 10 H 0.000902 0.003677 -0.037304 0.365079 -0.029213 0.001755 11 H 0.003681 0.000900 0.001765 -0.029218 0.365106 -0.037266 12 H -0.037040 0.007052 0.000182 0.005257 -0.051642 0.372284 13 H -0.005928 0.001853 0.002360 -0.035245 0.378198 -0.035065 14 H 0.001845 -0.005909 -0.035041 0.378185 -0.035237 0.002370 15 C -0.027038 -0.014271 0.110682 -0.016160 -0.008234 -0.006112 16 C -0.014245 -0.027031 -0.006127 -0.008232 -0.016161 0.110653 17 C 0.002100 0.002098 0.001011 0.000009 0.000009 0.001010 18 H 0.001139 -0.000243 -0.024326 -0.002775 0.000201 0.001502 19 H -0.000242 0.001138 0.001502 0.000198 -0.002754 -0.024306 20 H 0.000171 0.000171 -0.000103 0.000003 0.000003 -0.000103 21 H -0.000026 -0.000027 0.000219 -0.000003 -0.000003 0.000220 22 O 0.002497 0.001407 -0.020413 0.000332 0.000181 -0.000030 23 O 0.001400 0.002487 -0.000026 0.000180 0.000333 -0.020404 7 8 9 10 11 12 1 C 0.376784 -0.048202 0.007051 0.000902 0.003681 -0.037040 2 C -0.048200 0.376780 -0.037036 0.003677 0.000900 0.007052 3 C 0.005725 -0.047021 0.372280 -0.037304 0.001765 0.000182 4 C -0.000058 0.005439 -0.051648 0.365079 -0.029218 0.005257 5 C 0.005438 -0.000058 0.005258 -0.029213 0.365106 -0.051642 6 C -0.047028 0.005727 0.000182 0.001755 -0.037266 0.372284 7 H 0.643319 -0.007582 -0.000153 0.000016 -0.000194 -0.008508 8 H -0.007582 0.643315 -0.008509 -0.000194 0.000016 -0.000153 9 H -0.000153 -0.008509 0.641137 -0.001707 -0.000168 -0.000004 10 H 0.000016 -0.000194 -0.001707 0.660674 -0.012930 -0.000169 11 H -0.000194 0.000016 -0.000168 -0.012930 0.660589 -0.001720 12 H -0.008508 -0.000153 -0.000004 -0.000169 -0.001720 0.641124 13 H -0.000057 -0.000002 -0.000115 0.004880 -0.043536 -0.000849 14 H -0.000001 -0.000058 -0.000858 -0.043549 0.004873 -0.000115 15 C 0.000267 -0.000088 -0.008796 -0.005727 0.000491 0.001011 16 C -0.000086 0.000266 0.001012 0.000492 -0.005708 -0.008794 17 C 0.000110 0.000110 -0.000070 -0.000011 -0.000011 -0.000070 18 H 0.000012 -0.000105 -0.000278 0.007345 -0.000480 -0.000046 19 H -0.000105 0.000012 -0.000046 -0.000483 0.007323 -0.000277 20 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 21 H 0.000092 0.000092 0.000004 -0.000001 -0.000001 0.000004 22 O -0.000014 0.000510 0.000671 0.000147 -0.000005 -0.000014 23 O 0.000508 -0.000014 -0.000014 -0.000005 0.000146 0.000672 13 14 15 16 17 18 1 C -0.005928 0.001845 -0.027038 -0.014245 0.002100 0.001139 2 C 0.001853 -0.005909 -0.014271 -0.027031 0.002098 -0.000243 3 C 0.002360 -0.035041 0.110682 -0.006127 0.001011 -0.024326 4 C -0.035245 0.378185 -0.016160 -0.008232 0.000009 -0.002775 5 C 0.378198 -0.035237 -0.008234 -0.016161 0.000009 0.000201 6 C -0.035065 0.002370 -0.006112 0.110653 0.001010 0.001502 7 H -0.000057 -0.000001 0.000267 -0.000086 0.000110 0.000012 8 H -0.000002 -0.000058 -0.000088 0.000266 0.000110 -0.000105 9 H -0.000115 -0.000858 -0.008796 0.001012 -0.000070 -0.000278 10 H 0.004880 -0.043549 -0.005727 0.000492 -0.000011 0.007345 11 H -0.043536 0.004873 0.000491 -0.005708 -0.000011 -0.000480 12 H -0.000849 -0.000115 0.001011 -0.008794 -0.000070 -0.000046 13 H 0.636069 -0.012348 0.000404 0.002031 0.000000 0.000013 14 H -0.012348 0.636088 0.002032 0.000405 0.000000 -0.000257 15 C 0.000404 0.002032 4.863904 0.510229 -0.060686 0.375895 16 C 0.002031 0.000405 0.510229 4.863859 -0.060699 -0.044712 17 C 0.000000 0.000000 -0.060686 -0.060699 4.533730 0.005327 18 H 0.000013 -0.000257 0.375895 -0.044712 0.005327 0.595727 19 H -0.000256 0.000013 -0.044695 0.375893 0.005328 -0.000326 20 H 0.000000 0.000000 0.004779 0.004785 0.354459 0.000722 21 H 0.000000 0.000000 0.004949 0.004943 0.379936 -0.000319 22 O -0.000001 -0.000026 0.229447 -0.041834 0.265480 -0.033679 23 O -0.000026 -0.000001 -0.041840 0.229488 0.265537 0.002100 19 20 21 22 23 1 C -0.000242 0.000171 -0.000026 0.002497 0.001400 2 C 0.001138 0.000171 -0.000027 0.001407 0.002487 3 C 0.001502 -0.000103 0.000219 -0.020413 -0.000026 4 C 0.000198 0.000003 -0.000003 0.000332 0.000180 5 C -0.002754 0.000003 -0.000003 0.000181 0.000333 6 C -0.024306 -0.000103 0.000220 -0.000030 -0.020404 7 H -0.000105 0.000002 0.000092 -0.000014 0.000508 8 H 0.000012 0.000002 0.000092 0.000510 -0.000014 9 H -0.000046 0.000000 0.000004 0.000671 -0.000014 10 H -0.000483 0.000001 -0.000001 0.000147 -0.000005 11 H 0.007323 0.000001 -0.000001 -0.000005 0.000146 12 H -0.000277 0.000000 0.000004 -0.000014 0.000672 13 H -0.000256 0.000000 0.000000 -0.000001 -0.000026 14 H 0.000013 0.000000 0.000000 -0.000026 -0.000001 15 C -0.044695 0.004779 0.004949 0.229447 -0.041840 16 C 0.375893 0.004785 0.004943 -0.041834 0.229488 17 C 0.005328 0.354459 0.379936 0.265480 0.265537 18 H -0.000326 0.000722 -0.000319 -0.033679 0.002100 19 H 0.595706 0.000721 -0.000320 0.002103 -0.033686 20 H 0.000721 0.717315 -0.069398 -0.050172 -0.050207 21 H -0.000320 -0.069398 0.635248 -0.033648 -0.033648 22 O 0.002103 -0.050172 -0.033648 8.217480 -0.045846 23 O -0.033686 -0.050207 -0.033648 -0.045846 8.217396 Mulliken charges: 1 1 C -0.056001 2 C -0.055944 3 C -0.116755 4 C -0.187216 5 C -0.187242 6 C -0.116750 7 H 0.079714 8 H 0.079717 9 H 0.081808 10 H 0.086325 11 H 0.086347 12 H 0.081813 13 H 0.107619 14 H 0.107589 15 C 0.129558 16 C 0.129576 17 C 0.305291 18 H 0.117563 19 H 0.117560 20 H 0.086849 21 H 0.111686 22 O -0.494573 23 O -0.494532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023713 2 C 0.023773 3 C -0.034947 4 C 0.006698 5 C 0.006724 6 C -0.034937 15 C 0.247121 16 C 0.247135 17 C 0.503827 22 O -0.494573 23 O -0.494532 APT charges: 1 1 C -0.427462 2 C -0.427384 3 C -0.524557 4 C -0.870565 5 C -0.870835 6 C -0.524472 7 H 0.453991 8 H 0.454044 9 H 0.447576 10 H 0.353059 11 H 0.353431 12 H 0.447530 13 H 0.560881 14 H 0.561021 15 C -0.328807 16 C -0.328722 17 C -0.565014 18 H 0.439873 19 H 0.439841 20 H 0.532108 21 H 0.436747 22 O -0.306189 23 O -0.306096 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026529 2 C 0.026660 3 C -0.076981 4 C 0.043516 5 C 0.043477 6 C -0.076942 15 C 0.111066 16 C 0.111119 17 C 0.403842 22 O -0.306189 23 O -0.306096 Electronic spatial extent (au): = 1485.2096 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1319 Y= -0.0002 Z= -1.0861 Tot= 1.0941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4747 YY= -66.3420 ZZ= -62.1780 XY= -0.0006 XZ= -2.8258 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5235 YY= -2.3437 ZZ= 1.8202 XY= -0.0006 XZ= -2.8258 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8222 YYY= 0.0011 ZZZ= -0.9447 XYY= 4.0812 XXY= 0.0000 XXZ= 0.4162 XZZ= -10.9714 YZZ= -0.0007 YYZ= -2.8284 XYZ= 0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.5935 YYYY= -454.1408 ZZZZ= -375.6394 XXXY= 0.0001 XXXZ= -18.8936 YYYX= 0.0026 YYYZ= 0.0015 ZZZX= -10.4271 ZZZY= 0.0106 XXYY= -281.4003 XXZZ= -255.0726 YYZZ= -134.6992 XXYZ= -0.0102 YYXZ= -1.2480 ZZXY= -0.0018 N-N= 6.491388784559D+02 E-N=-2.463427615675D+03 KE= 4.958851793123D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 164.352 0.012 178.317 16.926 -0.001 168.140 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 -0.000226704 -0.000101447 0.000117086 2 6 -0.000226502 0.000102396 0.000119356 3 6 0.000332645 0.000457136 0.000110003 4 6 0.000196114 0.000082821 -0.000251849 5 6 0.000192178 -0.000086094 -0.000251872 6 6 0.000330908 -0.000454085 0.000106301 7 1 0.000253602 0.000227295 -0.000394854 8 1 0.000254896 -0.000225897 -0.000393689 9 1 0.000042461 -0.000444551 0.000055607 10 1 0.000147763 -0.000156715 0.000498356 11 1 0.000144767 0.000159088 0.000498896 12 1 0.000041979 0.000444655 0.000055340 13 1 -0.000553724 0.000143191 -0.000101386 14 1 -0.000554742 -0.000145431 -0.000097356 15 6 -0.000298689 0.000292185 -0.000524084 16 6 -0.000329892 -0.000289812 -0.000509078 17 6 -0.000160874 0.000061784 0.000260821 18 1 0.000259706 -0.000416233 0.000245083 19 1 0.000251337 0.000419819 0.000241473 20 1 -0.000217588 0.000008999 0.000034256 21 1 -0.000237149 -0.000006857 0.000095933 22 8 0.000138449 -0.000096533 0.000042055 23 8 0.000219061 0.000024289 0.000043601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554742 RMS 0.000270066 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000577569 RMS 0.000145287 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 --- -0.02796 0.00047 0.00204 0.00262 0.00325 Eigenvalues --- 0.00502 0.00832 0.01260 0.01403 0.01441 Eigenvalues --- 0.01606 0.01634 0.01901 0.01987 0.02551 Eigenvalues --- 0.02805 0.03200 0.03217 0.03487 0.03602 Eigenvalues --- 0.03807 0.03909 0.04379 0.04901 0.05080 Eigenvalues --- 0.05538 0.05859 0.06877 0.07106 0.08282 Eigenvalues --- 0.08901 0.09715 0.10259 0.10979 0.11420 Eigenvalues --- 0.11699 0.12244 0.13083 0.14601 0.17300 Eigenvalues --- 0.21902 0.23040 0.24227 0.26696 0.28040 Eigenvalues --- 0.29374 0.29526 0.31063 0.32304 0.32585 Eigenvalues --- 0.32593 0.32953 0.34279 0.34944 0.35190 Eigenvalues --- 0.35194 0.35343 0.35602 0.35753 0.40484 Eigenvalues --- 0.41861 0.42815 0.43812 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D77 D84 1 -0.54424 -0.54423 0.15966 -0.15954 -0.14174 D90 D11 D5 D17 D47 1 0.14163 -0.12548 0.12547 0.11917 -0.11915 RFO step: Lambda0=4.323003575D-06 Lambda=-1.65245711D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151266 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 -0.00014 0.00000 -0.00152 -0.00152 2.66571 R2 2.61304 -0.00025 0.00000 0.00062 0.00062 2.61367 R3 2.05428 -0.00052 0.00000 -0.00143 -0.00143 2.05285 R4 2.61306 -0.00025 0.00000 0.00061 0.00061 2.61367 R5 2.05428 -0.00052 0.00000 -0.00143 -0.00143 2.05285 R6 2.86223 -0.00024 0.00000 -0.00051 -0.00051 2.86172 R7 2.05778 -0.00045 0.00000 -0.00126 -0.00126 2.05651 R8 4.34821 0.00014 0.00000 -0.00669 -0.00668 4.34152 R9 2.94355 -0.00026 0.00000 -0.00105 -0.00105 2.94250 R10 2.07553 -0.00053 0.00000 -0.00158 -0.00158 2.07396 R11 2.07628 -0.00058 0.00000 -0.00171 -0.00171 2.07457 R12 2.86224 -0.00024 0.00000 -0.00052 -0.00052 2.86172 R13 2.07552 -0.00053 0.00000 -0.00156 -0.00156 2.07395 R14 2.07629 -0.00058 0.00000 -0.00172 -0.00172 2.07457 R15 2.05777 -0.00045 0.00000 -0.00126 -0.00126 2.05651 R16 4.34857 0.00014 0.00000 -0.00704 -0.00704 4.34152 R17 4.42079 0.00003 0.00000 -0.00337 -0.00337 4.41742 R18 4.42289 0.00003 0.00000 -0.00544 -0.00544 4.41745 R19 2.61424 -0.00016 0.00000 0.00093 0.00093 2.61517 R20 2.04356 -0.00034 0.00000 -0.00091 -0.00091 2.04265 R21 2.63211 0.00021 0.00000 -0.00003 -0.00003 2.63208 R22 2.04355 -0.00035 0.00000 -0.00090 -0.00090 2.04265 R23 2.63223 0.00019 0.00000 -0.00014 -0.00014 2.63208 R24 2.08725 0.00016 0.00000 0.00044 0.00044 2.08770 R25 2.06655 0.00015 0.00000 0.00047 0.00047 2.06702 R26 2.68458 0.00021 0.00000 0.00051 0.00051 2.68508 R27 2.68423 0.00028 0.00000 0.00085 0.00085 2.68508 A1 2.06891 0.00003 0.00000 -0.00012 -0.00012 2.06879 A2 2.09026 0.00002 0.00000 0.00059 0.00059 2.09085 A3 2.09671 -0.00004 0.00000 -0.00015 -0.00015 2.09656 A4 2.06895 0.00003 0.00000 -0.00016 -0.00016 2.06879 A5 2.09023 0.00002 0.00000 0.00061 0.00061 2.09085 A6 2.09665 -0.00004 0.00000 -0.00009 -0.00010 2.09656 A7 2.10617 -0.00006 0.00000 -0.00111 -0.00111 2.10505 A8 2.07694 0.00002 0.00000 -0.00042 -0.00042 2.07652 A9 1.69850 -0.00001 0.00000 0.00079 0.00079 1.69929 A10 2.02365 0.00004 0.00000 0.00035 0.00035 2.02400 A11 1.64382 0.00001 0.00000 0.00121 0.00121 1.64503 A12 1.73625 0.00000 0.00000 0.00084 0.00084 1.73708 A13 1.96915 0.00004 0.00000 0.00000 0.00000 1.96915 A14 1.92270 0.00004 0.00000 0.00037 0.00037 1.92307 A15 1.88604 -0.00007 0.00000 -0.00088 -0.00088 1.88515 A16 1.93668 -0.00003 0.00000 0.00047 0.00047 1.93715 A17 1.90563 0.00002 0.00000 0.00012 0.00012 1.90575 A18 1.83821 0.00001 0.00000 -0.00012 -0.00012 1.83810 A19 1.96919 0.00004 0.00000 -0.00004 -0.00004 1.96915 A20 1.93667 -0.00003 0.00000 0.00048 0.00048 1.93715 A21 1.90561 0.00002 0.00000 0.00014 0.00014 1.90575 A22 1.92278 0.00004 0.00000 0.00029 0.00029 1.92307 A23 1.88589 -0.00007 0.00000 -0.00074 -0.00074 1.88515 A24 1.83827 0.00001 0.00000 -0.00017 -0.00017 1.83810 A25 2.10596 -0.00006 0.00000 -0.00091 -0.00091 2.10505 A26 2.07699 0.00002 0.00000 -0.00047 -0.00047 2.07652 A27 1.69857 -0.00001 0.00000 0.00073 0.00073 1.69929 A28 2.02371 0.00004 0.00000 0.00030 0.00029 2.02401 A29 1.64401 0.00001 0.00000 0.00102 0.00102 1.64504 A30 1.73622 -0.00001 0.00000 0.00087 0.00087 1.73708 A31 1.77356 0.00004 0.00000 -0.00247 -0.00248 1.77108 A32 1.77268 0.00003 0.00000 -0.00160 -0.00160 1.77107 A33 1.86841 -0.00002 0.00000 0.00015 0.00015 1.86856 A34 1.54589 -0.00008 0.00000 -0.00085 -0.00085 1.54504 A35 1.78500 0.00003 0.00000 0.00156 0.00156 1.78656 A36 2.22086 -0.00006 0.00000 -0.00307 -0.00307 2.21779 A37 1.90157 -0.00004 0.00000 -0.00017 -0.00017 1.90140 A38 2.03265 0.00015 0.00000 0.00300 0.00300 2.03565 A39 1.86834 -0.00002 0.00000 0.00022 0.00022 1.86856 A40 1.54606 -0.00008 0.00000 -0.00102 -0.00102 1.54504 A41 1.78489 0.00003 0.00000 0.00167 0.00167 1.78656 A42 2.22096 -0.00006 0.00000 -0.00318 -0.00318 2.21779 A43 1.90153 -0.00003 0.00000 -0.00013 -0.00013 1.90140 A44 2.03258 0.00014 0.00000 0.00308 0.00307 2.03565 A45 1.93007 -0.00018 0.00000 -0.00176 -0.00176 1.92830 A46 1.91794 0.00010 0.00000 0.00044 0.00045 1.91839 A47 1.91789 0.00012 0.00000 0.00050 0.00050 1.91839 A48 1.91211 0.00017 0.00000 0.00085 0.00085 1.91297 A49 1.91235 0.00016 0.00000 0.00062 0.00062 1.91297 A50 1.87259 -0.00038 0.00000 -0.00060 -0.00060 1.87198 A51 1.81523 0.00005 0.00000 0.00350 0.00350 1.81873 A52 1.81573 0.00005 0.00000 0.00300 0.00301 1.81874 A53 1.84716 0.00023 0.00000 0.00102 0.00102 1.84818 A54 1.84727 0.00022 0.00000 0.00091 0.00091 1.84818 D1 0.00029 0.00000 0.00000 -0.00028 -0.00028 0.00000 D2 2.89315 0.00003 0.00000 0.00133 0.00133 2.89448 D3 -2.89279 -0.00003 0.00000 -0.00168 -0.00168 -2.89447 D4 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D5 0.58103 -0.00003 0.00000 0.00218 0.00218 0.58321 D6 -2.98729 -0.00002 0.00000 -0.00060 -0.00060 -2.98789 D7 -1.15239 -0.00002 0.00000 0.00073 0.00073 -1.15166 D8 -2.81003 0.00001 0.00000 0.00370 0.00370 -2.80633 D9 -0.09516 0.00002 0.00000 0.00091 0.00092 -0.09425 D10 1.73974 0.00002 0.00000 0.00224 0.00224 1.74198 D11 -0.58094 0.00003 0.00000 -0.00227 -0.00227 -0.58321 D12 2.98714 0.00002 0.00000 0.00075 0.00075 2.98789 D13 1.15226 0.00002 0.00000 -0.00059 -0.00060 1.15166 D14 2.81032 -0.00001 0.00000 -0.00399 -0.00399 2.80633 D15 0.09522 -0.00002 0.00000 -0.00097 -0.00097 0.09425 D16 -1.73967 -0.00002 0.00000 -0.00231 -0.00231 -1.74198 D17 0.54976 -0.00003 0.00000 0.00285 0.00285 0.55261 D18 2.72468 -0.00002 0.00000 0.00374 0.00374 2.72843 D19 -1.55885 -0.00003 0.00000 0.00331 0.00331 -1.55554 D20 -3.00594 -0.00002 0.00000 -0.00025 -0.00025 -3.00618 D21 -0.83101 0.00000 0.00000 0.00064 0.00064 -0.83037 D22 1.16864 -0.00001 0.00000 0.00021 0.00021 1.16885 D23 -1.21410 -0.00001 0.00000 0.00138 0.00138 -1.21272 D24 0.96083 0.00000 0.00000 0.00228 0.00228 0.96310 D25 2.96048 -0.00001 0.00000 0.00184 0.00184 2.96231 D26 -0.99699 0.00002 0.00000 0.00074 0.00074 -0.99625 D27 3.03947 0.00012 0.00000 0.00430 0.00430 3.04377 D28 1.00106 -0.00002 0.00000 0.00129 0.00129 1.00235 D29 1.12666 -0.00004 0.00000 -0.00003 -0.00003 1.12663 D30 -1.12007 0.00006 0.00000 0.00354 0.00354 -1.11653 D31 3.12471 -0.00008 0.00000 0.00052 0.00052 3.12523 D32 -3.11112 0.00000 0.00000 0.00075 0.00075 -3.11037 D33 0.92534 0.00010 0.00000 0.00431 0.00431 0.92965 D34 -1.11307 -0.00004 0.00000 0.00130 0.00130 -1.11177 D35 0.00100 0.00000 0.00000 -0.00099 -0.00099 0.00001 D36 2.16839 0.00005 0.00000 -0.00027 -0.00027 2.16812 D37 -2.09622 0.00005 0.00000 -0.00012 -0.00012 -2.09634 D38 -2.16626 -0.00005 0.00000 -0.00183 -0.00183 -2.16809 D39 0.00113 0.00000 0.00000 -0.00111 -0.00111 0.00002 D40 2.01970 0.00000 0.00000 -0.00096 -0.00096 2.01874 D41 2.09840 -0.00005 0.00000 -0.00202 -0.00202 2.09637 D42 -2.01740 0.00000 0.00000 -0.00130 -0.00130 -2.01870 D43 0.00117 0.00000 0.00000 -0.00115 -0.00115 0.00002 D44 -0.61909 -0.00006 0.00000 -0.00173 -0.00173 -0.62082 D45 1.57437 -0.00001 0.00000 -0.00112 -0.00112 1.57325 D46 -2.64889 0.00000 0.00000 -0.00081 -0.00081 -2.64970 D47 -0.55124 0.00003 0.00000 -0.00139 -0.00139 -0.55263 D48 3.00469 0.00002 0.00000 0.00148 0.00148 3.00617 D49 1.21278 0.00001 0.00000 -0.00008 -0.00008 1.21270 D50 -2.72624 0.00002 0.00000 -0.00221 -0.00221 -2.72845 D51 0.82969 0.00000 0.00000 0.00066 0.00066 0.83035 D52 -0.96222 0.00000 0.00000 -0.00090 -0.00090 -0.96312 D53 1.55727 0.00003 0.00000 -0.00175 -0.00175 1.55552 D54 -1.16998 0.00001 0.00000 0.00112 0.00112 -1.16887 D55 -2.96190 0.00001 0.00000 -0.00044 -0.00044 -2.96233 D56 -1.57306 0.00001 0.00000 -0.00018 -0.00018 -1.57324 D57 0.62050 0.00006 0.00000 0.00033 0.00033 0.62083 D58 2.65021 0.00000 0.00000 -0.00049 -0.00049 2.64972 D59 0.99600 -0.00002 0.00000 0.00024 0.00023 0.99624 D60 -3.04030 -0.00012 0.00000 -0.00349 -0.00349 -3.04379 D61 -1.00194 0.00001 0.00000 -0.00043 -0.00043 -1.00237 D62 -1.12748 0.00004 0.00000 0.00084 0.00084 -1.12664 D63 1.11940 -0.00006 0.00000 -0.00288 -0.00288 1.11652 D64 -3.12542 0.00007 0.00000 0.00018 0.00018 -3.12524 D65 3.11019 0.00000 0.00000 0.00016 0.00016 3.11036 D66 -0.92610 -0.00010 0.00000 -0.00356 -0.00356 -0.92967 D67 1.11226 0.00003 0.00000 -0.00050 -0.00050 1.11175 D68 -0.34257 0.00001 0.00000 0.00448 0.00448 -0.33809 D69 0.34051 -0.00001 0.00000 -0.00245 -0.00245 0.33806 D70 0.00056 0.00000 0.00000 -0.00055 -0.00056 0.00001 D71 -1.77231 0.00015 0.00000 0.00212 0.00211 -1.77019 D72 1.91854 0.00000 0.00000 0.00141 0.00141 1.91994 D73 1.77321 -0.00015 0.00000 -0.00301 -0.00301 1.77021 D74 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00001 D75 -2.59200 -0.00015 0.00000 -0.00105 -0.00105 -2.59304 D76 -1.91758 -0.00001 0.00000 -0.00235 -0.00235 -1.91993 D77 2.59273 0.00014 0.00000 0.00032 0.00032 2.59305 D78 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00001 D79 0.64810 -0.00009 0.00000 -0.00194 -0.00194 0.64615 D80 -1.27979 0.00002 0.00000 -0.00066 -0.00067 -1.28046 D81 2.44596 -0.00008 0.00000 -0.00035 -0.00035 2.44560 D82 -2.16110 0.00000 0.00000 0.00114 0.00114 -2.15997 D83 -0.18751 -0.00002 0.00000 0.00197 0.00197 -0.18554 D84 2.47138 0.00004 0.00000 0.00053 0.00053 2.47191 D85 -0.64710 0.00009 0.00000 0.00096 0.00096 -0.64614 D86 1.28087 -0.00002 0.00000 -0.00040 -0.00039 1.28047 D87 -2.44492 0.00009 0.00000 -0.00067 -0.00067 -2.44559 D88 2.16038 0.00000 0.00000 -0.00042 -0.00042 2.15996 D89 0.18692 0.00002 0.00000 -0.00139 -0.00139 0.18553 D90 -2.47199 -0.00004 0.00000 0.00007 0.00007 -2.47192 D91 -1.78298 -0.00002 0.00000 -0.00348 -0.00348 -1.78645 D92 2.37634 0.00003 0.00000 -0.00212 -0.00212 2.37422 D93 0.30163 -0.00004 0.00000 -0.00298 -0.00298 0.29864 D94 1.78324 0.00000 0.00000 0.00322 0.00322 1.78646 D95 -2.37596 -0.00004 0.00000 0.00175 0.00175 -2.37422 D96 -0.30140 0.00004 0.00000 0.00276 0.00276 -0.29864 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.006865 0.001800 NO RMS Displacement 0.001513 0.001200 NO Predicted change in Energy=-6.100433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021884 0.604087 -0.000793 2 6 0 -1.021838 2.014720 -0.001243 3 6 0 -0.734136 2.674989 -1.182015 4 6 0 0.246606 2.087221 -2.174963 5 6 0 0.246566 0.530116 -2.174457 6 6 0 -0.734220 -0.056956 -1.181140 7 1 0 -1.462349 0.064549 0.832863 8 1 0 -1.462268 2.554819 0.832067 9 1 0 -0.872452 3.753344 -1.230245 10 1 0 0.048712 2.480034 -3.180458 11 1 0 0.048670 0.136659 -3.179698 12 1 0 -0.872604 -1.135333 -1.228680 13 1 0 1.250206 0.169291 -1.914236 14 1 0 1.250268 2.448165 -1.914995 15 6 0 -2.590157 2.000642 -2.356175 16 6 0 -2.590194 0.616753 -2.355739 17 6 0 -4.423395 1.309091 -1.258997 18 1 0 -2.282486 2.651948 -3.162109 19 1 0 -2.282554 -0.035077 -3.161262 20 1 0 -5.331911 1.308921 -1.887564 21 1 0 -4.691610 1.309431 -0.198571 22 8 0 -3.632902 2.453056 -1.551189 23 8 0 -3.632968 0.164900 -1.550474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410633 0.000000 3 C 2.401399 1.383094 0.000000 4 C 2.921604 2.517790 1.514356 0.000000 5 C 2.517787 2.921601 2.558749 1.557105 0.000000 6 C 1.383093 2.401399 2.731944 2.558749 1.514356 7 H 1.086321 2.166322 3.377043 4.007337 3.490146 8 H 2.166322 1.086321 2.145028 3.490148 4.007334 9 H 3.384036 2.134379 1.088259 2.218276 3.540189 10 H 3.843907 3.386739 2.155141 1.097490 2.203036 11 H 3.386741 3.843914 3.323649 2.203035 1.097489 12 H 2.134379 3.384037 3.813122 3.540188 2.218277 13 H 3.002116 3.496760 3.279068 2.180286 1.097817 14 H 3.496780 3.002130 2.127574 1.097817 2.180287 15 C 3.155578 2.829404 2.297435 2.843863 3.200385 16 C 2.829405 3.155583 3.009803 3.200374 2.843867 17 C 3.694644 3.694652 3.934747 4.822177 4.822179 18 H 3.971999 3.462133 2.513701 2.773027 3.445828 19 H 3.462136 3.972001 3.695873 3.445807 2.773027 20 H 4.757419 4.757425 4.848038 5.639876 5.639881 21 H 3.742127 3.742138 4.300407 5.375598 5.375596 22 O 3.555254 3.067919 2.930595 3.946329 4.374521 23 O 3.067924 3.555271 3.852212 4.374517 3.946330 6 7 8 9 10 6 C 0.000000 7 H 2.145028 0.000000 8 H 3.377044 2.490270 0.000000 9 H 3.813122 4.267505 2.457127 0.000000 10 H 3.323638 4.921851 4.288241 2.504634 0.000000 11 H 2.155143 4.288243 4.921859 4.210611 2.343375 12 H 1.088259 2.457128 4.267506 4.888677 4.210598 13 H 2.127572 3.862056 4.537669 4.221251 2.895936 14 H 3.279080 4.537691 3.862070 2.584244 1.745322 15 C 3.009803 3.897483 3.426972 2.700036 2.805867 16 C 2.297435 3.426974 3.897490 3.749077 3.334037 17 C 3.934738 3.833088 3.833101 4.310962 5.006282 18 H 3.695879 4.829810 4.078681 2.633129 2.337600 19 H 2.513703 4.078689 4.829815 4.479883 3.429424 20 H 4.848032 4.891083 4.891093 5.127772 5.656340 21 H 4.300393 3.611331 3.611351 4.650056 5.721242 22 O 3.852201 4.012477 3.225200 3.068198 4.026106 23 O 2.930591 3.225206 4.012500 4.538714 4.644509 11 12 13 14 15 11 H 0.000000 12 H 2.504632 0.000000 13 H 1.745322 2.584250 0.000000 14 H 2.895924 4.221264 2.278874 0.000000 15 C 3.334071 3.749075 4.277563 3.891501 0.000000 16 C 2.805887 2.700033 3.891506 4.277555 1.383889 17 C 5.006302 4.310945 5.823936 5.823940 2.245619 18 H 3.429471 4.479889 4.494517 3.751956 1.080921 19 H 2.337613 2.633134 3.751964 4.494497 2.210641 20 H 5.656364 5.127760 6.680100 6.680098 2.866233 21 H 5.721255 4.650032 6.288767 6.288779 3.090166 22 O 4.644535 4.538699 5.402974 4.896706 1.392838 23 O 4.026118 3.068186 4.896706 5.402978 2.259769 16 17 18 19 20 16 C 0.000000 17 C 2.245619 0.000000 18 H 2.210641 3.163636 0.000000 19 H 1.080922 3.163638 2.687025 0.000000 20 H 2.866234 1.104761 3.567517 3.567522 0.000000 21 H 3.090165 1.093820 4.048306 4.048307 1.806289 22 O 2.259768 1.420884 2.111456 3.256775 2.075771 23 O 1.392839 1.420883 3.256774 2.111456 2.075770 21 22 23 21 H 0.000000 22 O 2.063568 0.000000 23 O 2.063568 2.288156 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813346 -0.705307 1.466538 2 6 0 0.813353 0.705326 1.466530 3 6 0 1.101390 1.365973 0.286053 4 6 0 2.082446 0.778544 -0.706787 5 6 0 2.082448 -0.778561 -0.706769 6 6 0 1.101381 -1.365971 0.286070 7 1 0 0.372646 -1.245119 2.299893 8 1 0 0.372659 1.245151 2.299879 9 1 0 0.963059 2.444340 0.238120 10 1 0 1.884842 1.171668 -1.712217 11 1 0 1.884863 -1.171708 -1.712194 12 1 0 0.963041 -2.444337 0.238149 13 1 0 3.086020 -1.139441 -0.446361 14 1 0 3.086020 1.139434 -0.446405 15 6 0 -0.754261 0.691944 -0.888875 16 6 0 -0.754260 -0.691945 -0.888874 17 6 0 -2.587808 0.000000 0.207537 18 1 0 -0.446366 1.343512 -1.694512 19 1 0 -0.446361 -1.343513 -1.694509 20 1 0 -3.496136 0.000001 -0.421301 21 1 0 -2.856340 -0.000001 1.267883 22 8 0 -1.797259 1.144077 -0.084058 23 8 0 -1.797262 -1.144079 -0.084062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547144 0.9995492 0.9278018 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2908465539 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX2_M2\endo_TSPM6_631G_3_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000124 0.000137 -0.000019 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383901 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.000000776 0.000000636 0.000000184 2 6 0.000000750 -0.000000758 -0.000000129 3 6 -0.000000617 -0.000000581 -0.000001900 4 6 -0.000000937 -0.000000276 0.000000018 5 6 -0.000000866 0.000000439 0.000000324 6 6 -0.000000669 0.000000609 -0.000002068 7 1 0.000001158 -0.000000560 0.000000933 8 1 0.000001236 0.000000606 0.000000966 9 1 0.000000039 0.000000950 -0.000000375 10 1 -0.000001260 0.000000567 -0.000002182 11 1 -0.000001406 -0.000000688 -0.000002400 12 1 0.000000088 -0.000000905 -0.000000355 13 1 0.000001038 -0.000000525 -0.000001301 14 1 0.000000974 0.000000506 -0.000001244 15 6 0.000001764 0.000001792 0.000001417 16 6 0.000001754 -0.000001956 0.000001299 17 6 0.000000162 0.000000209 0.000002150 18 1 -0.000001545 -0.000000117 -0.000000676 19 1 -0.000001732 0.000000183 -0.000000628 20 1 -0.000000168 0.000000053 0.000001864 21 1 0.000000766 -0.000000015 0.000002012 22 8 -0.000000893 0.000000382 0.000001040 23 8 -0.000000410 -0.000000551 0.000001050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002400 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001669 RMS 0.000000386 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 --- -0.02804 0.00047 0.00203 0.00262 0.00325 Eigenvalues --- 0.00503 0.00832 0.01261 0.01403 0.01441 Eigenvalues --- 0.01606 0.01633 0.01901 0.01989 0.02551 Eigenvalues --- 0.02805 0.03200 0.03217 0.03487 0.03602 Eigenvalues --- 0.03807 0.03909 0.04379 0.04901 0.05080 Eigenvalues --- 0.05538 0.05859 0.06877 0.07106 0.08282 Eigenvalues --- 0.08901 0.09715 0.10259 0.10979 0.11420 Eigenvalues --- 0.11699 0.12244 0.13083 0.14601 0.17300 Eigenvalues --- 0.21902 0.23040 0.24227 0.26696 0.28040 Eigenvalues --- 0.29374 0.29526 0.31063 0.32304 0.32587 Eigenvalues --- 0.32593 0.32953 0.34279 0.34944 0.35191 Eigenvalues --- 0.35194 0.35344 0.35602 0.35754 0.40484 Eigenvalues --- 0.41861 0.42815 0.43813 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D77 D84 1 -0.54421 -0.54418 0.15928 -0.15927 -0.14178 D90 D11 D5 D17 D47 1 0.14177 -0.12546 0.12545 0.11923 -0.11906 RFO step: Lambda0=1.247604728D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66571 0.00000 0.00000 0.00001 0.00001 2.66572 R2 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R5 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R6 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R7 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R8 4.34152 0.00000 0.00000 0.00004 0.00004 4.34157 R9 2.94250 0.00000 0.00000 0.00000 0.00000 2.94251 R10 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R11 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 R12 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R13 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 R14 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 R15 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R16 4.34152 0.00000 0.00000 0.00005 0.00005 4.34157 R17 4.41742 0.00000 0.00000 0.00004 0.00004 4.41746 R18 4.41745 0.00000 0.00000 0.00001 0.00001 4.41746 R19 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R20 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R21 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R22 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R23 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R24 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R26 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 R27 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 A1 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A2 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A3 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A4 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A5 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A6 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A7 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A8 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A9 1.69929 0.00000 0.00000 0.00000 0.00000 1.69929 A10 2.02400 0.00000 0.00000 0.00000 0.00000 2.02401 A11 1.64503 0.00000 0.00000 0.00000 0.00000 1.64503 A12 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A13 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A14 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A15 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A16 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A17 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A18 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A19 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A20 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A21 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A22 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A23 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A24 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A25 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A26 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A27 1.69929 0.00000 0.00000 0.00000 0.00000 1.69929 A28 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A29 1.64504 0.00000 0.00000 -0.00001 -0.00001 1.64503 A30 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A31 1.77108 0.00000 0.00000 0.00000 0.00000 1.77109 A32 1.77107 0.00000 0.00000 0.00002 0.00002 1.77109 A33 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A34 1.54504 0.00000 0.00000 0.00001 0.00001 1.54505 A35 1.78656 0.00000 0.00000 -0.00001 -0.00001 1.78655 A36 2.21779 0.00000 0.00000 0.00000 0.00000 2.21779 A37 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A38 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A39 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A40 1.54504 0.00000 0.00000 0.00001 0.00001 1.54505 A41 1.78656 0.00000 0.00000 -0.00001 -0.00001 1.78655 A42 2.21779 0.00000 0.00000 0.00000 0.00000 2.21779 A43 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A44 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A45 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A46 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A47 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A48 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A49 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A50 1.87198 0.00000 0.00000 0.00000 0.00000 1.87199 A51 1.81873 0.00000 0.00000 -0.00001 -0.00001 1.81872 A52 1.81874 0.00000 0.00000 -0.00001 -0.00001 1.81872 A53 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 A54 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.89448 0.00000 0.00000 0.00001 0.00001 2.89449 D3 -2.89447 0.00000 0.00000 -0.00001 -0.00001 -2.89449 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58321 0.00000 0.00000 -0.00001 -0.00001 0.58320 D6 -2.98789 0.00000 0.00000 0.00000 0.00000 -2.98789 D7 -1.15166 0.00000 0.00000 0.00000 0.00000 -1.15166 D8 -2.80633 0.00000 0.00000 -0.00001 -0.00001 -2.80633 D9 -0.09425 0.00000 0.00000 0.00001 0.00001 -0.09424 D10 1.74198 0.00000 0.00000 0.00001 0.00001 1.74199 D11 -0.58321 0.00000 0.00000 0.00001 0.00001 -0.58320 D12 2.98789 0.00000 0.00000 0.00000 0.00000 2.98789 D13 1.15166 0.00000 0.00000 0.00000 0.00000 1.15166 D14 2.80633 0.00000 0.00000 0.00000 0.00000 2.80633 D15 0.09425 0.00000 0.00000 -0.00001 -0.00001 0.09424 D16 -1.74198 0.00000 0.00000 -0.00001 -0.00001 -1.74199 D17 0.55261 0.00000 0.00000 0.00000 0.00000 0.55261 D18 2.72843 0.00000 0.00000 0.00000 0.00000 2.72843 D19 -1.55554 0.00000 0.00000 0.00000 0.00000 -1.55554 D20 -3.00618 0.00000 0.00000 0.00001 0.00001 -3.00618 D21 -0.83037 0.00000 0.00000 0.00001 0.00001 -0.83036 D22 1.16885 0.00000 0.00000 0.00001 0.00001 1.16886 D23 -1.21272 0.00000 0.00000 0.00001 0.00001 -1.21271 D24 0.96310 0.00000 0.00000 0.00001 0.00001 0.96311 D25 2.96231 0.00000 0.00000 0.00001 0.00001 2.96232 D26 -0.99625 0.00000 0.00000 0.00001 0.00001 -0.99624 D27 3.04377 0.00000 0.00000 0.00001 0.00001 3.04378 D28 1.00235 0.00000 0.00000 0.00001 0.00001 1.00236 D29 1.12663 0.00000 0.00000 0.00001 0.00001 1.12664 D30 -1.11653 0.00000 0.00000 0.00001 0.00001 -1.11653 D31 3.12523 0.00000 0.00000 0.00001 0.00001 3.12524 D32 -3.11037 0.00000 0.00000 0.00001 0.00001 -3.11036 D33 0.92965 0.00000 0.00000 0.00001 0.00001 0.92966 D34 -1.11177 0.00000 0.00000 0.00001 0.00001 -1.11176 D35 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 2.16812 0.00000 0.00000 -0.00002 -0.00002 2.16811 D37 -2.09634 0.00000 0.00000 -0.00002 -0.00002 -2.09636 D38 -2.16809 0.00000 0.00000 -0.00002 -0.00002 -2.16811 D39 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D40 2.01874 0.00000 0.00000 -0.00002 -0.00002 2.01872 D41 2.09637 0.00000 0.00000 -0.00002 -0.00002 2.09636 D42 -2.01870 0.00000 0.00000 -0.00002 -0.00002 -2.01872 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 -0.62082 0.00000 0.00000 -0.00002 -0.00002 -0.62083 D45 1.57325 0.00000 0.00000 -0.00002 -0.00002 1.57324 D46 -2.64970 0.00000 0.00000 -0.00002 -0.00002 -2.64972 D47 -0.55263 0.00000 0.00000 0.00002 0.00002 -0.55261 D48 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D49 1.21270 0.00000 0.00000 0.00001 0.00001 1.21271 D50 -2.72845 0.00000 0.00000 0.00002 0.00002 -2.72843 D51 0.83035 0.00000 0.00000 0.00001 0.00001 0.83036 D52 -0.96312 0.00000 0.00000 0.00001 0.00001 -0.96311 D53 1.55552 0.00000 0.00000 0.00002 0.00002 1.55555 D54 -1.16887 0.00000 0.00000 0.00001 0.00001 -1.16885 D55 -2.96233 0.00000 0.00000 0.00002 0.00002 -2.96232 D56 -1.57324 0.00000 0.00000 0.00000 0.00000 -1.57324 D57 0.62083 0.00000 0.00000 0.00000 0.00000 0.62083 D58 2.64972 0.00000 0.00000 0.00000 0.00000 2.64971 D59 0.99624 0.00000 0.00000 0.00001 0.00001 0.99624 D60 -3.04379 0.00000 0.00000 0.00001 0.00001 -3.04378 D61 -1.00237 0.00000 0.00000 0.00001 0.00001 -1.00236 D62 -1.12664 0.00000 0.00000 0.00001 0.00001 -1.12664 D63 1.11652 0.00000 0.00000 0.00001 0.00001 1.11653 D64 -3.12524 0.00000 0.00000 0.00001 0.00001 -3.12524 D65 3.11036 0.00000 0.00000 0.00001 0.00001 3.11036 D66 -0.92967 0.00000 0.00000 0.00001 0.00001 -0.92966 D67 1.11175 0.00000 0.00000 0.00001 0.00001 1.11176 D68 -0.33809 0.00000 0.00000 0.00002 0.00002 -0.33806 D69 0.33806 0.00000 0.00000 0.00001 0.00001 0.33807 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 -1.77019 0.00000 0.00000 -0.00002 -0.00002 -1.77021 D72 1.91994 0.00000 0.00000 -0.00002 -0.00002 1.91993 D73 1.77021 0.00000 0.00000 0.00000 0.00000 1.77021 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.59304 0.00000 0.00000 0.00000 0.00000 -2.59305 D76 -1.91993 0.00000 0.00000 0.00000 0.00000 -1.91993 D77 2.59305 0.00000 0.00000 -0.00001 -0.00001 2.59305 D78 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D79 0.64615 0.00000 0.00000 -0.00001 -0.00001 0.64614 D80 -1.28046 0.00000 0.00000 -0.00002 -0.00002 -1.28048 D81 2.44560 0.00000 0.00000 -0.00002 -0.00002 2.44559 D82 -2.15997 0.00000 0.00000 0.00004 0.00004 -2.15993 D83 -0.18554 0.00000 0.00000 0.00003 0.00003 -0.18551 D84 2.47191 0.00000 0.00000 0.00003 0.00003 2.47194 D85 -0.64614 0.00000 0.00000 0.00000 0.00000 -0.64614 D86 1.28047 0.00000 0.00000 0.00000 0.00000 1.28048 D87 -2.44559 0.00000 0.00000 0.00000 0.00000 -2.44559 D88 2.15996 0.00000 0.00000 -0.00003 -0.00003 2.15993 D89 0.18553 0.00000 0.00000 -0.00002 -0.00002 0.18551 D90 -2.47192 0.00000 0.00000 -0.00002 -0.00002 -2.47194 D91 -1.78645 0.00000 0.00000 -0.00004 -0.00004 -1.78650 D92 2.37422 0.00000 0.00000 -0.00004 -0.00004 2.37418 D93 0.29864 0.00000 0.00000 -0.00005 -0.00005 0.29860 D94 1.78646 0.00000 0.00000 0.00004 0.00004 1.78650 D95 -2.37422 0.00000 0.00000 0.00004 0.00004 -2.37418 D96 -0.29864 0.00000 0.00000 0.00004 0.00004 -0.29860 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000102 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.893247D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,15) 2.2974 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5571 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0978 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0975 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0978 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R16 R(6,16) 2.2974 -DE/DX = 0.0 ! ! R17 R(10,18) 2.3376 -DE/DX = 0.0 ! ! R18 R(11,19) 2.3376 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3839 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0809 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3928 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1048 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0938 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4209 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4209 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.533 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7967 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1238 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.533 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7967 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1238 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6107 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.9757 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.3623 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9669 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.2534 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.5276 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8239 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1837 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0113 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9905 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1917 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3151 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8239 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9905 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1916 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1838 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0111 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3152 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6105 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.9757 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3624 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.967 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.2536 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.5274 -DE/DX = 0.0 ! ! A31 A(4,10,18) 101.4757 -DE/DX = 0.0 ! ! A32 A(5,11,19) 101.4749 -DE/DX = 0.0 ! ! A33 A(3,15,16) 107.0606 -DE/DX = 0.0 ! ! A34 A(3,15,18) 88.5243 -DE/DX = 0.0 ! ! A35 A(3,15,22) 102.3623 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.0699 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.9421 -DE/DX = 0.0 ! ! A38 A(18,15,22) 116.6343 -DE/DX = 0.0 ! ! A39 A(6,16,15) 107.0606 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.5244 -DE/DX = 0.0 ! ! A41 A(6,16,23) 102.3622 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.0699 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.9422 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.6342 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.4837 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.9156 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.9156 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.6049 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.6049 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.2568 -DE/DX = 0.0 ! ! A51 A(10,18,15) 104.2053 -DE/DX = 0.0 ! ! A52 A(11,19,16) 104.2058 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8929 -DE/DX = 0.0 ! ! A54 A(16,23,17) 105.8929 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8413 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.8411 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.4156 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1936 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.9854 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -160.7907 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.3999 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.8083 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.4155 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1935 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 65.9853 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 160.7911 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4001 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -99.8082 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.6622 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.3274 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.1261 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2417 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5766 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9699 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -69.4835 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.1816 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 169.7281 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -57.081 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 174.3952 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 57.4305 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.551 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -63.9727 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 179.0626 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -178.2111 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 53.2651 -DE/DX = 0.0 ! ! D34 D(9,3,15,22) -63.6996 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0008 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.2243 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1115 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.2224 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.001 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6652 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1134 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6632 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.001 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) -35.5701 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) 90.1407 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) -151.8166 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -31.6635 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.2407 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 69.4825 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -156.3287 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.5755 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) -55.1827 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 89.1248 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.9711 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) -169.7293 -DE/DX = 0.0 ! ! D56 D(4,5,11,19) -90.1398 -DE/DX = 0.0 ! ! D57 D(6,5,11,19) 35.5712 -DE/DX = 0.0 ! ! D58 D(13,5,11,19) 151.8176 -DE/DX = 0.0 ! ! D59 D(1,6,16,15) 57.0802 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) -174.396 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -57.4314 -DE/DX = 0.0 ! ! D62 D(5,6,16,15) -64.5518 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) 63.972 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -179.0633 -DE/DX = 0.0 ! ! D65 D(12,6,16,15) 178.2103 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -53.2659 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 63.6988 -DE/DX = 0.0 ! ! D68 D(4,10,18,15) -19.3709 -DE/DX = 0.0 ! ! D69 D(5,11,19,16) 19.3692 -DE/DX = 0.0 ! ! D70 D(3,15,16,6) 0.0005 -DE/DX = 0.0 ! ! D71 D(3,15,16,19) -101.4245 -DE/DX = 0.0 ! ! D72 D(3,15,16,23) 110.0047 -DE/DX = 0.0 ! ! D73 D(18,15,16,6) 101.4253 -DE/DX = 0.0 ! ! D74 D(18,15,16,19) 0.0003 -DE/DX = 0.0 ! ! D75 D(18,15,16,23) -148.5704 -DE/DX = 0.0 ! ! D76 D(22,15,16,6) -110.004 -DE/DX = 0.0 ! ! D77 D(22,15,16,19) 148.5711 -DE/DX = 0.0 ! ! D78 D(22,15,16,23) 0.0003 -DE/DX = 0.0 ! ! D79 D(3,15,18,10) 37.0219 -DE/DX = 0.0 ! ! D80 D(16,15,18,10) -73.3648 -DE/DX = 0.0 ! ! D81 D(22,15,18,10) 140.1228 -DE/DX = 0.0 ! ! D82 D(3,15,22,17) -123.757 -DE/DX = 0.0 ! ! D83 D(16,15,22,17) -10.6305 -DE/DX = 0.0 ! ! D84 D(18,15,22,17) 141.63 -DE/DX = 0.0 ! ! D85 D(6,16,19,11) -37.021 -DE/DX = 0.0 ! ! D86 D(15,16,19,11) 73.3657 -DE/DX = 0.0 ! ! D87 D(23,16,19,11) -140.1219 -DE/DX = 0.0 ! ! D88 D(6,16,23,17) 123.7565 -DE/DX = 0.0 ! ! D89 D(15,16,23,17) 10.63 -DE/DX = 0.0 ! ! D90 D(19,16,23,17) -141.6305 -DE/DX = 0.0 ! ! D91 D(20,17,22,15) -102.3562 -DE/DX = 0.0 ! ! D92 D(21,17,22,15) 136.0327 -DE/DX = 0.0 ! ! D93 D(23,17,22,15) 17.111 -DE/DX = 0.0 ! ! D94 D(20,17,23,16) 102.3565 -DE/DX = 0.0 ! ! D95 D(21,17,23,16) -136.0325 -DE/DX = 0.0 ! ! D96 D(22,17,23,16) -17.1109 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021884 0.604087 -0.000793 2 6 0 -1.021838 2.014720 -0.001243 3 6 0 -0.734136 2.674989 -1.182015 4 6 0 0.246606 2.087221 -2.174963 5 6 0 0.246566 0.530116 -2.174457 6 6 0 -0.734220 -0.056956 -1.181140 7 1 0 -1.462349 0.064549 0.832863 8 1 0 -1.462268 2.554819 0.832067 9 1 0 -0.872452 3.753344 -1.230245 10 1 0 0.048712 2.480034 -3.180458 11 1 0 0.048670 0.136659 -3.179698 12 1 0 -0.872604 -1.135333 -1.228680 13 1 0 1.250206 0.169291 -1.914236 14 1 0 1.250268 2.448165 -1.914995 15 6 0 -2.590157 2.000642 -2.356175 16 6 0 -2.590194 0.616753 -2.355739 17 6 0 -4.423395 1.309091 -1.258997 18 1 0 -2.282486 2.651948 -3.162109 19 1 0 -2.282554 -0.035077 -3.161262 20 1 0 -5.331911 1.308921 -1.887564 21 1 0 -4.691610 1.309431 -0.198571 22 8 0 -3.632902 2.453056 -1.551189 23 8 0 -3.632968 0.164900 -1.550474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410633 0.000000 3 C 2.401399 1.383094 0.000000 4 C 2.921604 2.517790 1.514356 0.000000 5 C 2.517787 2.921601 2.558749 1.557105 0.000000 6 C 1.383093 2.401399 2.731944 2.558749 1.514356 7 H 1.086321 2.166322 3.377043 4.007337 3.490146 8 H 2.166322 1.086321 2.145028 3.490148 4.007334 9 H 3.384036 2.134379 1.088259 2.218276 3.540189 10 H 3.843907 3.386739 2.155141 1.097490 2.203036 11 H 3.386741 3.843914 3.323649 2.203035 1.097489 12 H 2.134379 3.384037 3.813122 3.540188 2.218277 13 H 3.002116 3.496760 3.279068 2.180286 1.097817 14 H 3.496780 3.002130 2.127574 1.097817 2.180287 15 C 3.155578 2.829404 2.297435 2.843863 3.200385 16 C 2.829405 3.155583 3.009803 3.200374 2.843867 17 C 3.694644 3.694652 3.934747 4.822177 4.822179 18 H 3.971999 3.462133 2.513701 2.773027 3.445828 19 H 3.462136 3.972001 3.695873 3.445807 2.773027 20 H 4.757419 4.757425 4.848038 5.639876 5.639881 21 H 3.742127 3.742138 4.300407 5.375598 5.375596 22 O 3.555254 3.067919 2.930595 3.946329 4.374521 23 O 3.067924 3.555271 3.852212 4.374517 3.946330 6 7 8 9 10 6 C 0.000000 7 H 2.145028 0.000000 8 H 3.377044 2.490270 0.000000 9 H 3.813122 4.267505 2.457127 0.000000 10 H 3.323638 4.921851 4.288241 2.504634 0.000000 11 H 2.155143 4.288243 4.921859 4.210611 2.343375 12 H 1.088259 2.457128 4.267506 4.888677 4.210598 13 H 2.127572 3.862056 4.537669 4.221251 2.895936 14 H 3.279080 4.537691 3.862070 2.584244 1.745322 15 C 3.009803 3.897483 3.426972 2.700036 2.805867 16 C 2.297435 3.426974 3.897490 3.749077 3.334037 17 C 3.934738 3.833088 3.833101 4.310962 5.006282 18 H 3.695879 4.829810 4.078681 2.633129 2.337600 19 H 2.513703 4.078689 4.829815 4.479883 3.429424 20 H 4.848032 4.891083 4.891093 5.127772 5.656340 21 H 4.300393 3.611331 3.611351 4.650056 5.721242 22 O 3.852201 4.012477 3.225200 3.068198 4.026106 23 O 2.930591 3.225206 4.012500 4.538714 4.644509 11 12 13 14 15 11 H 0.000000 12 H 2.504632 0.000000 13 H 1.745322 2.584250 0.000000 14 H 2.895924 4.221264 2.278874 0.000000 15 C 3.334071 3.749075 4.277563 3.891501 0.000000 16 C 2.805887 2.700033 3.891506 4.277555 1.383889 17 C 5.006302 4.310945 5.823936 5.823940 2.245619 18 H 3.429471 4.479889 4.494517 3.751956 1.080921 19 H 2.337613 2.633134 3.751964 4.494497 2.210641 20 H 5.656364 5.127760 6.680100 6.680098 2.866233 21 H 5.721255 4.650032 6.288767 6.288779 3.090166 22 O 4.644535 4.538699 5.402974 4.896706 1.392838 23 O 4.026118 3.068186 4.896706 5.402978 2.259769 16 17 18 19 20 16 C 0.000000 17 C 2.245619 0.000000 18 H 2.210641 3.163636 0.000000 19 H 1.080922 3.163638 2.687025 0.000000 20 H 2.866234 1.104761 3.567517 3.567522 0.000000 21 H 3.090165 1.093820 4.048306 4.048307 1.806289 22 O 2.259768 1.420884 2.111456 3.256775 2.075771 23 O 1.392839 1.420883 3.256774 2.111456 2.075770 21 22 23 21 H 0.000000 22 O 2.063568 0.000000 23 O 2.063568 2.288156 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813346 -0.705307 1.466538 2 6 0 0.813353 0.705326 1.466530 3 6 0 1.101390 1.365973 0.286053 4 6 0 2.082446 0.778544 -0.706787 5 6 0 2.082448 -0.778561 -0.706769 6 6 0 1.101381 -1.365971 0.286070 7 1 0 0.372646 -1.245119 2.299893 8 1 0 0.372659 1.245151 2.299879 9 1 0 0.963059 2.444340 0.238120 10 1 0 1.884842 1.171668 -1.712217 11 1 0 1.884863 -1.171708 -1.712194 12 1 0 0.963041 -2.444337 0.238149 13 1 0 3.086020 -1.139441 -0.446361 14 1 0 3.086020 1.139434 -0.446405 15 6 0 -0.754261 0.691944 -0.888875 16 6 0 -0.754260 -0.691945 -0.888874 17 6 0 -2.587808 0.000000 0.207537 18 1 0 -0.446366 1.343512 -1.694512 19 1 0 -0.446361 -1.343513 -1.694509 20 1 0 -3.496136 0.000001 -0.421301 21 1 0 -2.856340 -0.000001 1.267883 22 8 0 -1.797259 1.144077 -0.084058 23 8 0 -1.797262 -1.144079 -0.084062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547144 0.9995492 0.9278018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19092 Alpha virt. eigenvalues -- -0.00520 0.01464 0.08099 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68525 0.71908 0.73181 0.73726 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80004 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84291 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00718 Alpha virt. eigenvalues -- 1.03544 1.05392 1.10862 1.10926 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17506 1.18894 1.24360 1.26859 Alpha virt. eigenvalues -- 1.29163 1.29976 1.35117 1.35530 1.39205 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52501 1.53454 Alpha virt. eigenvalues -- 1.58714 1.61228 1.63178 1.67227 1.69166 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82865 1.84219 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89307 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94405 1.94933 1.96434 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00980 2.04419 2.04461 Alpha virt. eigenvalues -- 2.05552 2.08378 2.10161 2.14053 2.17036 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38345 2.41931 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47736 2.48474 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55440 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65629 2.70684 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74496 2.76872 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78802 2.85035 2.86850 2.89116 2.92683 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05994 3.08745 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24279 3.25492 3.27216 3.28327 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41619 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06090 4.19341 Alpha virt. eigenvalues -- 4.25306 4.38481 4.40766 4.48632 4.50535 Alpha virt. eigenvalues -- 4.58256 4.69348 4.78009 5.04299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818153 0.515930 -0.045033 -0.028527 -0.029267 0.559872 2 C 0.515930 4.818152 0.559873 -0.029267 -0.028527 -0.045033 3 C -0.045033 0.559873 4.967495 0.370080 -0.037163 -0.024129 4 C -0.028527 -0.029267 0.370080 4.967731 0.332940 -0.037162 5 C -0.029267 -0.028527 -0.037163 0.332940 4.967731 0.370079 6 C 0.559872 -0.045033 -0.024129 -0.037162 0.370079 4.967496 7 H 0.376926 -0.048276 0.005745 -0.000059 0.005447 -0.047153 8 H -0.048276 0.376926 -0.047153 0.005447 -0.000059 0.005745 9 H 0.007073 -0.037075 0.372388 -0.051644 0.005274 0.000183 10 H 0.000902 0.003701 -0.037318 0.365185 -0.029230 0.001760 11 H 0.003701 0.000902 0.001760 -0.029230 0.365185 -0.037317 12 H -0.037075 0.007073 0.000183 0.005274 -0.051644 0.372388 13 H -0.005954 0.001868 0.002363 -0.035255 0.378315 -0.035074 14 H 0.001868 -0.005953 -0.035074 0.378315 -0.035255 0.002363 15 C -0.027205 -0.014384 0.111991 -0.016309 -0.008330 -0.006195 16 C -0.014384 -0.027204 -0.006195 -0.008330 -0.016309 0.111991 17 C 0.002103 0.002103 0.001017 0.000009 0.000009 0.001017 18 H 0.001155 -0.000234 -0.024672 -0.002767 0.000206 0.001523 19 H -0.000234 0.001155 0.001523 0.000206 -0.002767 -0.024672 20 H 0.000171 0.000171 -0.000104 0.000003 0.000003 -0.000104 21 H -0.000030 -0.000030 0.000222 -0.000003 -0.000003 0.000222 22 O 0.002491 0.001433 -0.020554 0.000340 0.000182 -0.000027 23 O 0.001433 0.002491 -0.000027 0.000182 0.000340 -0.020554 7 8 9 10 11 12 1 C 0.376926 -0.048276 0.007073 0.000902 0.003701 -0.037075 2 C -0.048276 0.376926 -0.037075 0.003701 0.000902 0.007073 3 C 0.005745 -0.047153 0.372388 -0.037318 0.001760 0.000183 4 C -0.000059 0.005447 -0.051644 0.365185 -0.029230 0.005274 5 C 0.005447 -0.000059 0.005274 -0.029230 0.365185 -0.051644 6 C -0.047153 0.005745 0.000183 0.001760 -0.037317 0.372388 7 H 0.643526 -0.007616 -0.000153 0.000016 -0.000195 -0.008520 8 H -0.007616 0.643526 -0.008520 -0.000195 0.000016 -0.000153 9 H -0.000153 -0.008520 0.641151 -0.001711 -0.000169 -0.000004 10 H 0.000016 -0.000195 -0.001711 0.660572 -0.012933 -0.000169 11 H -0.000195 0.000016 -0.000169 -0.012933 0.660571 -0.001711 12 H -0.008520 -0.000153 -0.000004 -0.000169 -0.001711 0.641151 13 H -0.000057 -0.000001 -0.000116 0.004890 -0.043609 -0.000863 14 H -0.000001 -0.000057 -0.000863 -0.043609 0.004889 -0.000116 15 C 0.000268 -0.000075 -0.008895 -0.005766 0.000505 0.001023 16 C -0.000075 0.000268 0.001023 0.000505 -0.005766 -0.008895 17 C 0.000110 0.000110 -0.000071 -0.000011 -0.000011 -0.000071 18 H 0.000012 -0.000106 -0.000276 0.007395 -0.000488 -0.000047 19 H -0.000106 0.000012 -0.000047 -0.000488 0.007395 -0.000276 20 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 21 H 0.000092 0.000092 0.000004 -0.000001 -0.000001 0.000004 22 O -0.000014 0.000500 0.000674 0.000146 -0.000005 -0.000014 23 O 0.000500 -0.000014 -0.000014 -0.000005 0.000146 0.000674 13 14 15 16 17 18 1 C -0.005954 0.001868 -0.027205 -0.014384 0.002103 0.001155 2 C 0.001868 -0.005953 -0.014384 -0.027204 0.002103 -0.000234 3 C 0.002363 -0.035074 0.111991 -0.006195 0.001017 -0.024672 4 C -0.035255 0.378315 -0.016309 -0.008330 0.000009 -0.002767 5 C 0.378315 -0.035255 -0.008330 -0.016309 0.000009 0.000206 6 C -0.035074 0.002363 -0.006195 0.111991 0.001017 0.001523 7 H -0.000057 -0.000001 0.000268 -0.000075 0.000110 0.000012 8 H -0.000001 -0.000057 -0.000075 0.000268 0.000110 -0.000106 9 H -0.000116 -0.000863 -0.008895 0.001023 -0.000071 -0.000276 10 H 0.004890 -0.043609 -0.005766 0.000505 -0.000011 0.007395 11 H -0.043609 0.004889 0.000505 -0.005766 -0.000011 -0.000488 12 H -0.000863 -0.000116 0.001023 -0.008895 -0.000071 -0.000047 13 H 0.635979 -0.012370 0.000407 0.002053 0.000000 0.000013 14 H -0.012370 0.635979 0.002053 0.000407 0.000000 -0.000262 15 C 0.000407 0.002053 4.863873 0.509235 -0.060597 0.375794 16 C 0.002053 0.000407 0.509235 4.863872 -0.060597 -0.044833 17 C 0.000000 0.000000 -0.060597 -0.060597 4.533649 0.005298 18 H 0.000013 -0.000262 0.375794 -0.044833 0.005298 0.596145 19 H -0.000262 0.000013 -0.044832 0.375794 0.005298 -0.000350 20 H 0.000000 0.000000 0.004741 0.004741 0.354452 0.000718 21 H 0.000000 0.000000 0.004914 0.004914 0.379871 -0.000319 22 O -0.000001 -0.000026 0.229502 -0.041709 0.265487 -0.033541 23 O -0.000026 -0.000001 -0.041709 0.229502 0.265487 0.002105 19 20 21 22 23 1 C -0.000234 0.000171 -0.000030 0.002491 0.001433 2 C 0.001155 0.000171 -0.000030 0.001433 0.002491 3 C 0.001523 -0.000104 0.000222 -0.020554 -0.000027 4 C 0.000206 0.000003 -0.000003 0.000340 0.000182 5 C -0.002767 0.000003 -0.000003 0.000182 0.000340 6 C -0.024672 -0.000104 0.000222 -0.000027 -0.020554 7 H -0.000106 0.000002 0.000092 -0.000014 0.000500 8 H 0.000012 0.000002 0.000092 0.000500 -0.000014 9 H -0.000047 0.000000 0.000004 0.000674 -0.000014 10 H -0.000488 0.000001 -0.000001 0.000146 -0.000005 11 H 0.007395 0.000001 -0.000001 -0.000005 0.000146 12 H -0.000276 0.000000 0.000004 -0.000014 0.000674 13 H -0.000262 0.000000 0.000000 -0.000001 -0.000026 14 H 0.000013 0.000000 0.000000 -0.000026 -0.000001 15 C -0.044832 0.004741 0.004914 0.229502 -0.041709 16 C 0.375794 0.004741 0.004914 -0.041709 0.229502 17 C 0.005298 0.354452 0.379871 0.265487 0.265487 18 H -0.000350 0.000718 -0.000319 -0.033541 0.002105 19 H 0.596146 0.000718 -0.000319 0.002105 -0.033541 20 H 0.000718 0.717091 -0.069605 -0.049995 -0.049995 21 H -0.000319 -0.069605 0.635436 -0.033611 -0.033611 22 O 0.002105 -0.049995 -0.033611 8.217358 -0.045896 23 O -0.033541 -0.049995 -0.033611 -0.045896 8.217358 Mulliken charges: 1 1 C -0.055794 2 C -0.055793 3 C -0.117217 4 C -0.187159 5 C -0.187159 6 C -0.117217 7 H 0.079582 8 H 0.079582 9 H 0.081785 10 H 0.086363 11 H 0.086363 12 H 0.081786 13 H 0.107699 14 H 0.107699 15 C 0.129991 16 C 0.129991 17 C 0.305339 18 H 0.117531 19 H 0.117531 20 H 0.086988 21 H 0.111761 22 O -0.494826 23 O -0.494825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023788 2 C 0.023789 3 C -0.035432 4 C 0.006903 5 C 0.006903 6 C -0.035432 15 C 0.247522 16 C 0.247522 17 C 0.504088 22 O -0.494826 23 O -0.494825 Electronic spatial extent (au): = 1484.4999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1344 Y= 0.0000 Z= -1.0823 Tot= 1.0906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4512 YY= -66.3478 ZZ= -62.1799 XY= 0.0000 XZ= -2.8324 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= 0.0000 XZ= -2.8324 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8738 YYY= 0.0000 ZZZ= -0.9561 XYY= 4.1260 XXY= 0.0000 XXZ= 0.4502 XZZ= -10.9232 YZZ= 0.0000 YYZ= -2.7880 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8134 YYYY= -453.9209 ZZZZ= -375.3051 XXXY= -0.0001 XXXZ= -18.8784 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -10.4158 ZZZY= 0.0001 XXYY= -281.2466 XXZZ= -254.8883 YYZZ= -134.6235 XXYZ= -0.0001 YYXZ= -1.2668 ZZXY= 0.0000 N-N= 6.492908465539D+02 E-N=-2.463738292519D+03 KE= 4.958947122479D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d,p)|C9H12O2|XP715|08- Mar-2018|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.02188352,0.6040 872733,-0.0007925768|C,-1.0218378461,2.0147200571,-0.0012434793|C,-0.7 341362818,2.6749888115,-1.1820147723|C,0.2466057682,2.0872210388,-2.17 49634453|C,0.2465661314,0.5301157936,-2.174456679|C,-0.7342202442,-0.0 569555244,-1.1811398574|H,-1.462348688,0.0645493153,0.8328633733|H,-1. 4622683342,2.554819239,0.8320672465|H,-0.8724522926,3.7533439376,-1.23 02447846|H,0.0487117501,2.4800341894,-3.1804581156|H,0.0486695153,0.13 6658938,-3.179698466|H,-0.8726041881,-1.1353325621,-1.2286802741|H,1.2 502057338,0.1692906188,-1.9142355244|H,1.2502682744,2.4481648014,-1.91 49950831|C,-2.5901570943,2.0006416507,-2.3561748844|C,-2.5901943258,0. 616752618,-2.3557393367|C,-4.4233954083,1.3090913782,-1.2589971977|H,- 2.282486127,2.6519476854,-3.1621092458|H,-2.2825539414,-0.035076898,-3 .1612622227|H,-5.3319110732,1.3089206363,-1.8875637028|H,-4.6916096239 ,1.3094308852,-0.1985714798|O,-3.632902099,2.4530559634,-1.5511885141| O,-3.6329679452,0.1648998335,-1.550473978||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.5083839|RMSD=4.236e-009|RMSF=1.085e-006|Dipole=0.05275 45,-0.0001366,-0.425815|Quadrupole=0.4015494,-1.7507845,1.3492351,-0.0 007314,-2.1055074,0.0010241|PG=C01 [X(C9H12O2)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 15 minutes 16.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:37:06 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX2_M2\endo_TSPM6_631G_3_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.02188352,0.6040872733,-0.0007925768 C,0,-1.0218378461,2.0147200571,-0.0012434793 C,0,-0.7341362818,2.6749888115,-1.1820147723 C,0,0.2466057682,2.0872210388,-2.1749634453 C,0,0.2465661314,0.5301157936,-2.174456679 C,0,-0.7342202442,-0.0569555244,-1.1811398574 H,0,-1.462348688,0.0645493153,0.8328633733 H,0,-1.4622683342,2.554819239,0.8320672465 H,0,-0.8724522926,3.7533439376,-1.2302447846 H,0,0.0487117501,2.4800341894,-3.1804581156 H,0,0.0486695153,0.136658938,-3.179698466 H,0,-0.8726041881,-1.1353325621,-1.2286802741 H,0,1.2502057338,0.1692906188,-1.9142355244 H,0,1.2502682744,2.4481648014,-1.9149950831 C,0,-2.5901570943,2.0006416507,-2.3561748844 C,0,-2.5901943258,0.616752618,-2.3557393367 C,0,-4.4233954083,1.3090913782,-1.2589971977 H,0,-2.282486127,2.6519476854,-3.1621092458 H,0,-2.2825539414,-0.035076898,-3.1612622227 H,0,-5.3319110732,1.3089206363,-1.8875637028 H,0,-4.6916096239,1.3094308852,-0.1985714798 O,0,-3.632902099,2.4530559634,-1.5511885141 O,0,-3.6329679452,0.1648998335,-1.550473978 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3831 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3831 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0883 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.2974 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5571 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0975 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0978 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5144 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0975 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0978 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.2974 calculate D2E/DX2 analytically ! ! R17 R(10,18) 2.3376 calculate D2E/DX2 analytically ! ! R18 R(11,19) 2.3376 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3839 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.0809 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.3928 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0809 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3928 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1048 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0938 calculate D2E/DX2 analytically ! ! R26 R(17,22) 1.4209 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4209 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.533 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7967 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1238 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.533 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7967 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1238 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6107 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 118.9757 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 97.3623 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9669 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 94.2534 calculate D2E/DX2 analytically ! ! A12 A(9,3,15) 99.5276 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8239 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1837 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0113 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9905 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1917 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3151 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8239 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9905 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1916 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1838 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0111 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3152 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6105 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 118.9757 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3624 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.967 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.2536 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.5274 calculate D2E/DX2 analytically ! ! A31 A(4,10,18) 101.4757 calculate D2E/DX2 analytically ! ! A32 A(5,11,19) 101.4749 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 107.0606 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 88.5243 calculate D2E/DX2 analytically ! ! A35 A(3,15,22) 102.3623 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 127.0699 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 108.9421 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 116.6343 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.0606 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.5244 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.3622 calculate D2E/DX2 analytically ! ! A42 A(15,16,19) 127.0699 calculate D2E/DX2 analytically ! ! A43 A(15,16,23) 108.9422 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 116.6342 calculate D2E/DX2 analytically ! ! A45 A(20,17,21) 110.4837 calculate D2E/DX2 analytically ! ! A46 A(20,17,22) 109.9156 calculate D2E/DX2 analytically ! ! A47 A(20,17,23) 109.9156 calculate D2E/DX2 analytically ! ! A48 A(21,17,22) 109.6049 calculate D2E/DX2 analytically ! ! A49 A(21,17,23) 109.6049 calculate D2E/DX2 analytically ! ! A50 A(22,17,23) 107.2568 calculate D2E/DX2 analytically ! ! A51 A(10,18,15) 104.2053 calculate D2E/DX2 analytically ! ! A52 A(11,19,16) 104.2058 calculate D2E/DX2 analytically ! ! A53 A(15,22,17) 105.8929 calculate D2E/DX2 analytically ! ! A54 A(16,23,17) 105.8929 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.8413 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.8411 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.4156 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1936 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.9854 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -160.7907 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.3999 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 99.8083 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.4155 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1935 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 65.9853 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 160.7911 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4001 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -99.8082 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.6622 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.3274 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.1261 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.2417 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.5766 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9699 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) -69.4835 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,10) 55.1816 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,14) 169.7281 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,16) -57.081 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,18) 174.3952 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 57.4305 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,16) 64.551 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,18) -63.9727 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) 179.0626 calculate D2E/DX2 analytically ! ! D32 D(9,3,15,16) -178.2111 calculate D2E/DX2 analytically ! ! D33 D(9,3,15,18) 53.2651 calculate D2E/DX2 analytically ! ! D34 D(9,3,15,22) -63.6996 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0008 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.2243 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1115 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.2224 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.001 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.6652 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.1134 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.6632 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.001 calculate D2E/DX2 analytically ! ! D44 D(3,4,10,18) -35.5701 calculate D2E/DX2 analytically ! ! D45 D(5,4,10,18) 90.1407 calculate D2E/DX2 analytically ! ! D46 D(14,4,10,18) -151.8166 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -31.6635 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 172.2407 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) 69.4825 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -156.3287 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 47.5755 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) -55.1827 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 89.1248 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -66.9711 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) -169.7293 calculate D2E/DX2 analytically ! ! D56 D(4,5,11,19) -90.1398 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,19) 35.5712 calculate D2E/DX2 analytically ! ! D58 D(13,5,11,19) 151.8176 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,15) 57.0802 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) -174.396 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -57.4314 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,15) -64.5518 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) 63.972 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -179.0633 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,15) 178.2103 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -53.2659 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 63.6988 calculate D2E/DX2 analytically ! ! D68 D(4,10,18,15) -19.3709 calculate D2E/DX2 analytically ! ! D69 D(5,11,19,16) 19.3692 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,6) 0.0005 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,19) -101.4245 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,23) 110.0047 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,6) 101.4253 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,19) 0.0003 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,23) -148.5704 calculate D2E/DX2 analytically ! ! D76 D(22,15,16,6) -110.004 calculate D2E/DX2 analytically ! ! D77 D(22,15,16,19) 148.5711 calculate D2E/DX2 analytically ! ! D78 D(22,15,16,23) 0.0003 calculate D2E/DX2 analytically ! ! D79 D(3,15,18,10) 37.0219 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,10) -73.3648 calculate D2E/DX2 analytically ! ! D81 D(22,15,18,10) 140.1228 calculate D2E/DX2 analytically ! ! D82 D(3,15,22,17) -123.757 calculate D2E/DX2 analytically ! ! D83 D(16,15,22,17) -10.6305 calculate D2E/DX2 analytically ! ! D84 D(18,15,22,17) 141.63 calculate D2E/DX2 analytically ! ! D85 D(6,16,19,11) -37.021 calculate D2E/DX2 analytically ! ! D86 D(15,16,19,11) 73.3657 calculate D2E/DX2 analytically ! ! D87 D(23,16,19,11) -140.1219 calculate D2E/DX2 analytically ! ! D88 D(6,16,23,17) 123.7565 calculate D2E/DX2 analytically ! ! D89 D(15,16,23,17) 10.63 calculate D2E/DX2 analytically ! ! D90 D(19,16,23,17) -141.6305 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,15) -102.3562 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,15) 136.0327 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,15) 17.111 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,16) 102.3565 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,16) -136.0325 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,16) -17.1109 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021884 0.604087 -0.000793 2 6 0 -1.021838 2.014720 -0.001243 3 6 0 -0.734136 2.674989 -1.182015 4 6 0 0.246606 2.087221 -2.174963 5 6 0 0.246566 0.530116 -2.174457 6 6 0 -0.734220 -0.056956 -1.181140 7 1 0 -1.462349 0.064549 0.832863 8 1 0 -1.462268 2.554819 0.832067 9 1 0 -0.872452 3.753344 -1.230245 10 1 0 0.048712 2.480034 -3.180458 11 1 0 0.048670 0.136659 -3.179698 12 1 0 -0.872604 -1.135333 -1.228680 13 1 0 1.250206 0.169291 -1.914236 14 1 0 1.250268 2.448165 -1.914995 15 6 0 -2.590157 2.000642 -2.356175 16 6 0 -2.590194 0.616753 -2.355739 17 6 0 -4.423395 1.309091 -1.258997 18 1 0 -2.282486 2.651948 -3.162109 19 1 0 -2.282554 -0.035077 -3.161262 20 1 0 -5.331911 1.308921 -1.887564 21 1 0 -4.691610 1.309431 -0.198571 22 8 0 -3.632902 2.453056 -1.551189 23 8 0 -3.632968 0.164900 -1.550474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410633 0.000000 3 C 2.401399 1.383094 0.000000 4 C 2.921604 2.517790 1.514356 0.000000 5 C 2.517787 2.921601 2.558749 1.557105 0.000000 6 C 1.383093 2.401399 2.731944 2.558749 1.514356 7 H 1.086321 2.166322 3.377043 4.007337 3.490146 8 H 2.166322 1.086321 2.145028 3.490148 4.007334 9 H 3.384036 2.134379 1.088259 2.218276 3.540189 10 H 3.843907 3.386739 2.155141 1.097490 2.203036 11 H 3.386741 3.843914 3.323649 2.203035 1.097489 12 H 2.134379 3.384037 3.813122 3.540188 2.218277 13 H 3.002116 3.496760 3.279068 2.180286 1.097817 14 H 3.496780 3.002130 2.127574 1.097817 2.180287 15 C 3.155578 2.829404 2.297435 2.843863 3.200385 16 C 2.829405 3.155583 3.009803 3.200374 2.843867 17 C 3.694644 3.694652 3.934747 4.822177 4.822179 18 H 3.971999 3.462133 2.513701 2.773027 3.445828 19 H 3.462136 3.972001 3.695873 3.445807 2.773027 20 H 4.757419 4.757425 4.848038 5.639876 5.639881 21 H 3.742127 3.742138 4.300407 5.375598 5.375596 22 O 3.555254 3.067919 2.930595 3.946329 4.374521 23 O 3.067924 3.555271 3.852212 4.374517 3.946330 6 7 8 9 10 6 C 0.000000 7 H 2.145028 0.000000 8 H 3.377044 2.490270 0.000000 9 H 3.813122 4.267505 2.457127 0.000000 10 H 3.323638 4.921851 4.288241 2.504634 0.000000 11 H 2.155143 4.288243 4.921859 4.210611 2.343375 12 H 1.088259 2.457128 4.267506 4.888677 4.210598 13 H 2.127572 3.862056 4.537669 4.221251 2.895936 14 H 3.279080 4.537691 3.862070 2.584244 1.745322 15 C 3.009803 3.897483 3.426972 2.700036 2.805867 16 C 2.297435 3.426974 3.897490 3.749077 3.334037 17 C 3.934738 3.833088 3.833101 4.310962 5.006282 18 H 3.695879 4.829810 4.078681 2.633129 2.337600 19 H 2.513703 4.078689 4.829815 4.479883 3.429424 20 H 4.848032 4.891083 4.891093 5.127772 5.656340 21 H 4.300393 3.611331 3.611351 4.650056 5.721242 22 O 3.852201 4.012477 3.225200 3.068198 4.026106 23 O 2.930591 3.225206 4.012500 4.538714 4.644509 11 12 13 14 15 11 H 0.000000 12 H 2.504632 0.000000 13 H 1.745322 2.584250 0.000000 14 H 2.895924 4.221264 2.278874 0.000000 15 C 3.334071 3.749075 4.277563 3.891501 0.000000 16 C 2.805887 2.700033 3.891506 4.277555 1.383889 17 C 5.006302 4.310945 5.823936 5.823940 2.245619 18 H 3.429471 4.479889 4.494517 3.751956 1.080921 19 H 2.337613 2.633134 3.751964 4.494497 2.210641 20 H 5.656364 5.127760 6.680100 6.680098 2.866233 21 H 5.721255 4.650032 6.288767 6.288779 3.090166 22 O 4.644535 4.538699 5.402974 4.896706 1.392838 23 O 4.026118 3.068186 4.896706 5.402978 2.259769 16 17 18 19 20 16 C 0.000000 17 C 2.245619 0.000000 18 H 2.210641 3.163636 0.000000 19 H 1.080922 3.163638 2.687025 0.000000 20 H 2.866234 1.104761 3.567517 3.567522 0.000000 21 H 3.090165 1.093820 4.048306 4.048307 1.806289 22 O 2.259768 1.420884 2.111456 3.256775 2.075771 23 O 1.392839 1.420883 3.256774 2.111456 2.075770 21 22 23 21 H 0.000000 22 O 2.063568 0.000000 23 O 2.063568 2.288156 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813346 -0.705307 1.466538 2 6 0 0.813353 0.705326 1.466530 3 6 0 1.101390 1.365973 0.286053 4 6 0 2.082446 0.778544 -0.706787 5 6 0 2.082448 -0.778561 -0.706769 6 6 0 1.101381 -1.365971 0.286070 7 1 0 0.372646 -1.245119 2.299893 8 1 0 0.372659 1.245151 2.299879 9 1 0 0.963059 2.444340 0.238120 10 1 0 1.884842 1.171668 -1.712217 11 1 0 1.884863 -1.171708 -1.712194 12 1 0 0.963041 -2.444337 0.238149 13 1 0 3.086020 -1.139441 -0.446361 14 1 0 3.086020 1.139434 -0.446405 15 6 0 -0.754261 0.691944 -0.888875 16 6 0 -0.754260 -0.691945 -0.888874 17 6 0 -2.587808 0.000000 0.207537 18 1 0 -0.446366 1.343512 -1.694512 19 1 0 -0.446361 -1.343513 -1.694509 20 1 0 -3.496136 0.000001 -0.421301 21 1 0 -2.856340 -0.000001 1.267883 22 8 0 -1.797259 1.144077 -0.084058 23 8 0 -1.797262 -1.144079 -0.084062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547144 0.9995492 0.9278018 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2908465539 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= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX2_M2\endo_TSPM6_631G_3_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.508383901 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 58 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 8.76D-13 1.11D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.06D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32863 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19092 Alpha virt. eigenvalues -- -0.00520 0.01464 0.08099 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13048 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24230 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53149 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67849 0.68525 0.71908 0.73181 0.73726 Alpha virt. eigenvalues -- 0.75663 0.79309 0.80004 0.81204 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84291 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88586 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00718 Alpha virt. eigenvalues -- 1.03544 1.05392 1.10862 1.10926 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17506 1.18894 1.24360 1.26859 Alpha virt. eigenvalues -- 1.29163 1.29976 1.35117 1.35530 1.39205 Alpha virt. eigenvalues -- 1.41892 1.43948 1.46726 1.52501 1.53454 Alpha virt. eigenvalues -- 1.58714 1.61228 1.63178 1.67227 1.69166 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82865 1.84219 Alpha virt. eigenvalues -- 1.84839 1.87498 1.87889 1.89307 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94405 1.94933 1.96434 Alpha virt. eigenvalues -- 1.97910 2.00677 2.00980 2.04419 2.04461 Alpha virt. eigenvalues -- 2.05552 2.08378 2.10161 2.14053 2.17036 Alpha virt. eigenvalues -- 2.17830 2.24472 2.24963 2.26374 2.27700 Alpha virt. eigenvalues -- 2.29990 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38345 2.41931 2.42924 2.45240 2.45487 Alpha virt. eigenvalues -- 2.47736 2.48474 2.49922 2.53075 2.54298 Alpha virt. eigenvalues -- 2.55440 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65629 2.70684 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74496 2.76872 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78802 2.85035 2.86850 2.89116 2.92683 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05994 3.08745 3.13859 Alpha virt. eigenvalues -- 3.23252 3.24279 3.25492 3.27216 3.28327 Alpha virt. eigenvalues -- 3.33204 3.35736 3.40857 3.41619 3.46805 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06090 4.19341 Alpha virt. eigenvalues -- 4.25306 4.38481 4.40766 4.48632 4.50535 Alpha virt. eigenvalues -- 4.58256 4.69348 4.78009 5.04299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818154 0.515930 -0.045033 -0.028527 -0.029267 0.559872 2 C 0.515930 4.818152 0.559873 -0.029267 -0.028527 -0.045033 3 C -0.045033 0.559873 4.967494 0.370080 -0.037163 -0.024129 4 C -0.028527 -0.029267 0.370080 4.967731 0.332939 -0.037162 5 C -0.029267 -0.028527 -0.037163 0.332939 4.967731 0.370079 6 C 0.559872 -0.045033 -0.024129 -0.037162 0.370079 4.967495 7 H 0.376926 -0.048276 0.005745 -0.000059 0.005447 -0.047153 8 H -0.048276 0.376926 -0.047153 0.005447 -0.000059 0.005745 9 H 0.007073 -0.037075 0.372388 -0.051644 0.005274 0.000183 10 H 0.000902 0.003701 -0.037318 0.365185 -0.029230 0.001760 11 H 0.003701 0.000902 0.001760 -0.029230 0.365185 -0.037317 12 H -0.037075 0.007073 0.000183 0.005274 -0.051644 0.372388 13 H -0.005954 0.001868 0.002363 -0.035255 0.378315 -0.035074 14 H 0.001868 -0.005953 -0.035074 0.378315 -0.035255 0.002363 15 C -0.027205 -0.014384 0.111991 -0.016309 -0.008330 -0.006195 16 C -0.014384 -0.027204 -0.006195 -0.008330 -0.016309 0.111991 17 C 0.002103 0.002103 0.001017 0.000009 0.000009 0.001017 18 H 0.001155 -0.000234 -0.024672 -0.002767 0.000206 0.001523 19 H -0.000234 0.001155 0.001523 0.000206 -0.002767 -0.024672 20 H 0.000171 0.000171 -0.000104 0.000003 0.000003 -0.000104 21 H -0.000030 -0.000030 0.000222 -0.000003 -0.000003 0.000222 22 O 0.002491 0.001433 -0.020554 0.000340 0.000182 -0.000027 23 O 0.001433 0.002491 -0.000027 0.000182 0.000340 -0.020554 7 8 9 10 11 12 1 C 0.376926 -0.048276 0.007073 0.000902 0.003701 -0.037075 2 C -0.048276 0.376926 -0.037075 0.003701 0.000902 0.007073 3 C 0.005745 -0.047153 0.372388 -0.037318 0.001760 0.000183 4 C -0.000059 0.005447 -0.051644 0.365185 -0.029230 0.005274 5 C 0.005447 -0.000059 0.005274 -0.029230 0.365185 -0.051644 6 C -0.047153 0.005745 0.000183 0.001760 -0.037317 0.372388 7 H 0.643526 -0.007616 -0.000153 0.000016 -0.000195 -0.008520 8 H -0.007616 0.643526 -0.008520 -0.000195 0.000016 -0.000153 9 H -0.000153 -0.008520 0.641151 -0.001711 -0.000169 -0.000004 10 H 0.000016 -0.000195 -0.001711 0.660572 -0.012933 -0.000169 11 H -0.000195 0.000016 -0.000169 -0.012933 0.660571 -0.001711 12 H -0.008520 -0.000153 -0.000004 -0.000169 -0.001711 0.641151 13 H -0.000057 -0.000001 -0.000116 0.004890 -0.043609 -0.000863 14 H -0.000001 -0.000057 -0.000863 -0.043609 0.004889 -0.000116 15 C 0.000268 -0.000075 -0.008895 -0.005766 0.000505 0.001023 16 C -0.000075 0.000268 0.001023 0.000505 -0.005766 -0.008895 17 C 0.000110 0.000110 -0.000071 -0.000011 -0.000011 -0.000071 18 H 0.000012 -0.000106 -0.000276 0.007395 -0.000488 -0.000047 19 H -0.000106 0.000012 -0.000047 -0.000488 0.007395 -0.000276 20 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 21 H 0.000092 0.000092 0.000004 -0.000001 -0.000001 0.000004 22 O -0.000014 0.000500 0.000674 0.000146 -0.000005 -0.000014 23 O 0.000500 -0.000014 -0.000014 -0.000005 0.000146 0.000674 13 14 15 16 17 18 1 C -0.005954 0.001868 -0.027205 -0.014384 0.002103 0.001155 2 C 0.001868 -0.005953 -0.014384 -0.027204 0.002103 -0.000234 3 C 0.002363 -0.035074 0.111991 -0.006195 0.001017 -0.024672 4 C -0.035255 0.378315 -0.016309 -0.008330 0.000009 -0.002767 5 C 0.378315 -0.035255 -0.008330 -0.016309 0.000009 0.000206 6 C -0.035074 0.002363 -0.006195 0.111991 0.001017 0.001523 7 H -0.000057 -0.000001 0.000268 -0.000075 0.000110 0.000012 8 H -0.000001 -0.000057 -0.000075 0.000268 0.000110 -0.000106 9 H -0.000116 -0.000863 -0.008895 0.001023 -0.000071 -0.000276 10 H 0.004890 -0.043609 -0.005766 0.000505 -0.000011 0.007395 11 H -0.043609 0.004889 0.000505 -0.005766 -0.000011 -0.000488 12 H -0.000863 -0.000116 0.001023 -0.008895 -0.000071 -0.000047 13 H 0.635979 -0.012370 0.000407 0.002053 0.000000 0.000013 14 H -0.012370 0.635979 0.002053 0.000407 0.000000 -0.000262 15 C 0.000407 0.002053 4.863873 0.509234 -0.060597 0.375794 16 C 0.002053 0.000407 0.509234 4.863873 -0.060597 -0.044833 17 C 0.000000 0.000000 -0.060597 -0.060597 4.533649 0.005298 18 H 0.000013 -0.000262 0.375794 -0.044833 0.005298 0.596146 19 H -0.000262 0.000013 -0.044832 0.375794 0.005298 -0.000350 20 H 0.000000 0.000000 0.004741 0.004741 0.354452 0.000718 21 H 0.000000 0.000000 0.004914 0.004914 0.379871 -0.000319 22 O -0.000001 -0.000026 0.229502 -0.041709 0.265487 -0.033541 23 O -0.000026 -0.000001 -0.041709 0.229502 0.265487 0.002105 19 20 21 22 23 1 C -0.000234 0.000171 -0.000030 0.002491 0.001433 2 C 0.001155 0.000171 -0.000030 0.001433 0.002491 3 C 0.001523 -0.000104 0.000222 -0.020554 -0.000027 4 C 0.000206 0.000003 -0.000003 0.000340 0.000182 5 C -0.002767 0.000003 -0.000003 0.000182 0.000340 6 C -0.024672 -0.000104 0.000222 -0.000027 -0.020554 7 H -0.000106 0.000002 0.000092 -0.000014 0.000500 8 H 0.000012 0.000002 0.000092 0.000500 -0.000014 9 H -0.000047 0.000000 0.000004 0.000674 -0.000014 10 H -0.000488 0.000001 -0.000001 0.000146 -0.000005 11 H 0.007395 0.000001 -0.000001 -0.000005 0.000146 12 H -0.000276 0.000000 0.000004 -0.000014 0.000674 13 H -0.000262 0.000000 0.000000 -0.000001 -0.000026 14 H 0.000013 0.000000 0.000000 -0.000026 -0.000001 15 C -0.044832 0.004741 0.004914 0.229502 -0.041709 16 C 0.375794 0.004741 0.004914 -0.041709 0.229502 17 C 0.005298 0.354452 0.379871 0.265487 0.265487 18 H -0.000350 0.000718 -0.000319 -0.033541 0.002105 19 H 0.596146 0.000718 -0.000319 0.002105 -0.033541 20 H 0.000718 0.717091 -0.069605 -0.049995 -0.049995 21 H -0.000319 -0.069605 0.635437 -0.033611 -0.033611 22 O 0.002105 -0.049995 -0.033611 8.217357 -0.045896 23 O -0.033541 -0.049995 -0.033611 -0.045896 8.217358 Mulliken charges: 1 1 C -0.055794 2 C -0.055793 3 C -0.117217 4 C -0.187159 5 C -0.187159 6 C -0.117217 7 H 0.079582 8 H 0.079582 9 H 0.081785 10 H 0.086363 11 H 0.086363 12 H 0.081785 13 H 0.107699 14 H 0.107699 15 C 0.129991 16 C 0.129991 17 C 0.305338 18 H 0.117531 19 H 0.117531 20 H 0.086988 21 H 0.111761 22 O -0.494825 23 O -0.494825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023788 2 C 0.023789 3 C -0.035431 4 C 0.006902 5 C 0.006903 6 C -0.035432 15 C 0.247522 16 C 0.247522 17 C 0.504087 22 O -0.494825 23 O -0.494825 APT charges: 1 1 C -0.070033 2 C -0.070031 3 C 0.094595 4 C 0.091084 5 C 0.091084 6 C 0.094595 7 H 0.009610 8 H 0.009610 9 H -0.021805 10 H -0.044355 11 H -0.044355 12 H -0.021804 13 H -0.050454 14 H -0.050454 15 C 0.310199 16 C 0.310200 17 C 0.807123 18 H 0.011986 19 H 0.011986 20 H -0.126114 21 H -0.050828 22 O -0.645919 23 O -0.645920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060423 2 C -0.060421 3 C 0.072790 4 C -0.003725 5 C -0.003725 6 C 0.072791 15 C 0.322185 16 C 0.322186 17 C 0.630181 22 O -0.645919 23 O -0.645920 Electronic spatial extent (au): = 1484.4999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1344 Y= 0.0000 Z= -1.0823 Tot= 1.0906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4512 YY= -66.3478 ZZ= -62.1799 XY= 0.0000 XZ= -2.8324 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= 0.0000 XZ= -2.8324 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.8738 YYY= 0.0000 ZZZ= -0.9561 XYY= 4.1260 XXY= 0.0000 XXZ= 0.4502 XZZ= -10.9232 YZZ= 0.0000 YYZ= -2.7880 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8135 YYYY= -453.9210 ZZZZ= -375.3051 XXXY= -0.0001 XXXZ= -18.8784 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -10.4158 ZZZY= 0.0001 XXYY= -281.2466 XXZZ= -254.8883 YYZZ= -134.6235 XXYZ= -0.0001 YYXZ= -1.2668 ZZXY= 0.0000 N-N= 6.492908465539D+02 E-N=-2.463738283410D+03 KE= 4.958947083736D+02 Exact polarizability: 114.278 0.000 96.972 1.759 0.000 95.988 Approx polarizability: 164.577 0.000 178.094 17.138 0.000 168.039 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 --- -523.0499 -5.8470 -4.6171 -4.5730 -0.0011 -0.0010 Low frequencies --- -0.0009 66.1945 109.5000 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1740329 6.5680365 5.5776811 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 -- -523.0499 66.1847 109.4992 Red. masses -- 7.0510 3.4193 2.2775 Frc consts -- 1.1365 0.0088 0.0161 IR Inten -- 0.5183 0.3243 1.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 5 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 6 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 7 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.10 0.00 -0.03 8 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.10 0.00 -0.03 9 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 1 0.06 0.02 -0.15 0.01 0.00 -0.33 0.01 0.00 0.08 14 1 0.06 -0.02 -0.15 -0.01 0.00 0.33 0.01 0.00 0.08 15 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 18 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 19 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.13 0.00 0.62 21 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.56 0.00 0.35 22 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.9924 162.5502 167.0858 Red. masses -- 4.3922 2.6098 4.6885 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0198 0.0410 1.0323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.08 0.04 0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 3 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.04 5 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.04 6 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 7 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.38 0.00 0.21 8 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.38 0.00 0.21 9 1 0.31 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 10 1 0.22 0.16 0.12 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 -0.22 0.16 -0.12 -0.40 0.13 -0.09 -0.18 0.00 -0.01 12 1 -0.31 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 1 -0.20 -0.19 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.15 14 1 0.20 -0.19 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.15 15 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 16 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 18 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.08 19 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.08 20 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.24 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.19 0.00 0.07 22 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 233.0360 265.3219 391.5457 Red. masses -- 4.1764 4.0960 3.2643 Frc consts -- 0.1336 0.1699 0.2949 IR Inten -- 0.0766 0.7659 3.5946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 2 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 4 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 5 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 6 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 7 1 -0.08 -0.03 -0.06 0.01 0.01 -0.09 0.33 0.02 0.16 8 1 0.08 -0.03 0.06 0.01 -0.01 -0.09 0.33 -0.02 0.16 9 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.18 0.01 0.06 11 1 0.28 0.05 0.04 0.43 0.00 0.03 0.18 -0.01 0.06 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.06 0.02 0.30 14 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.06 -0.02 0.30 15 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.10 0.00 -0.17 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.10 0.00 -0.17 17 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.04 0.00 -0.01 18 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 21 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.02 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.8736 548.8454 582.5877 Red. masses -- 3.2743 5.4729 3.7753 Frc consts -- 0.5376 0.9713 0.7550 IR Inten -- 2.8731 0.0041 1.3032 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 0.12 0.03 0.03 2 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 -0.12 0.03 -0.03 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 0.07 0.03 0.03 4 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 0.03 -0.01 0.00 5 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 -0.03 -0.01 0.00 6 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 -0.07 0.03 -0.03 7 1 0.52 -0.08 0.20 0.04 0.02 -0.32 0.27 0.01 0.09 8 1 -0.52 -0.08 -0.20 -0.04 0.02 0.32 -0.27 0.01 -0.09 9 1 -0.04 0.00 -0.02 0.09 0.07 -0.10 0.04 0.03 -0.02 10 1 -0.14 -0.05 0.01 -0.25 -0.16 0.18 -0.10 -0.03 0.01 11 1 0.14 -0.05 -0.01 0.25 -0.16 -0.18 0.10 -0.03 -0.01 12 1 0.04 0.00 0.02 -0.09 0.07 0.10 -0.04 0.03 0.02 13 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 -0.07 -0.02 0.16 14 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 0.07 -0.02 -0.16 15 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 0.20 -0.01 0.22 16 6 0.12 0.01 0.10 0.01 -0.02 0.02 -0.20 -0.01 -0.22 17 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 18 1 -0.05 0.05 -0.03 0.00 -0.04 -0.03 0.36 0.06 0.34 19 1 0.05 0.05 0.03 0.00 -0.04 0.03 -0.36 0.06 -0.34 20 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 21 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 22 8 0.03 0.01 0.05 0.02 -0.01 0.00 -0.04 -0.01 -0.09 23 8 -0.03 0.01 -0.05 -0.02 -0.01 0.00 0.04 -0.01 0.09 13 14 15 A A A Frequencies -- 596.8554 701.2121 744.3491 Red. masses -- 5.4457 1.1726 6.5400 Frc consts -- 1.1430 0.3397 2.1349 IR Inten -- 2.3500 18.3907 1.4471 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 2 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 3 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 4 6 -0.13 0.05 0.13 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 -0.13 -0.05 0.13 0.00 0.01 0.00 0.00 0.01 -0.01 6 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 7 1 0.03 0.21 -0.08 0.37 -0.03 0.18 0.20 -0.05 0.09 8 1 0.03 -0.21 -0.08 0.37 0.03 0.18 0.20 0.05 0.09 9 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 10 1 0.09 -0.04 0.05 0.00 -0.02 0.00 0.06 0.03 -0.01 11 1 0.09 0.04 0.05 0.00 0.02 0.00 0.06 -0.03 -0.01 12 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 13 1 -0.09 0.10 0.21 0.00 0.00 -0.01 -0.01 0.03 0.06 14 1 -0.09 -0.10 0.21 0.00 0.00 -0.01 -0.01 -0.03 0.06 15 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 16 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 18 1 0.21 -0.01 0.16 -0.26 -0.07 -0.21 0.01 -0.27 -0.13 19 1 0.21 0.01 0.16 -0.26 0.07 -0.21 0.01 0.27 -0.13 20 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 21 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 22 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 777.7478 816.5046 817.6003 Red. masses -- 1.1463 1.5044 1.6578 Frc consts -- 0.4085 0.5909 0.6529 IR Inten -- 15.5546 26.7079 0.3225 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.01 -0.01 0.05 -0.07 0.04 -0.07 2 6 0.04 0.00 0.02 -0.01 -0.01 -0.05 0.07 0.04 0.07 3 6 0.01 0.04 0.01 -0.02 0.02 -0.02 0.03 -0.06 0.01 4 6 0.02 0.02 0.03 -0.05 -0.01 0.01 0.04 0.02 0.01 5 6 0.02 -0.02 0.03 0.05 -0.01 -0.01 -0.04 0.02 -0.01 6 6 0.01 -0.04 0.01 0.02 0.02 0.02 -0.03 -0.06 -0.01 7 1 -0.28 0.08 -0.09 -0.20 0.05 -0.02 0.22 0.01 0.06 8 1 -0.28 -0.08 -0.09 0.20 0.05 0.02 -0.22 0.01 -0.06 9 1 -0.12 0.02 -0.04 0.12 0.04 0.07 -0.48 -0.14 -0.29 10 1 -0.20 -0.11 0.02 0.09 0.02 -0.01 -0.08 0.03 0.04 11 1 -0.20 0.11 0.02 -0.09 0.02 0.01 0.08 0.03 -0.04 12 1 -0.12 -0.02 -0.04 -0.12 0.04 -0.07 0.48 -0.14 0.29 13 1 0.05 -0.11 -0.21 0.10 0.01 -0.15 -0.08 0.02 0.11 14 1 0.05 0.11 -0.21 -0.10 0.01 0.15 0.08 0.02 -0.11 15 6 0.01 0.02 0.00 -0.11 -0.06 0.02 -0.06 -0.06 0.02 16 6 0.01 -0.02 0.00 0.11 -0.06 -0.02 0.06 -0.06 -0.02 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 18 1 -0.37 -0.18 -0.33 0.37 0.20 0.43 0.13 0.04 0.19 19 1 -0.37 0.18 -0.33 -0.37 0.20 -0.43 -0.13 0.04 -0.19 20 1 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 22 8 0.00 0.01 0.00 0.02 0.01 -0.01 -0.03 0.04 0.02 23 8 0.00 -0.01 0.00 -0.02 0.01 0.01 0.03 0.04 -0.02 19 20 21 A A A Frequencies -- 833.5521 845.7654 866.0784 Red. masses -- 1.7076 1.8838 3.8547 Frc consts -- 0.6991 0.7939 1.7035 IR Inten -- 1.0444 1.4215 11.2096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.05 -0.01 0.02 -0.04 0.01 -0.03 2 6 0.01 0.00 -0.06 -0.05 0.01 0.02 0.04 0.01 0.03 3 6 0.00 -0.06 -0.05 -0.07 0.08 0.02 -0.01 -0.03 0.00 4 6 0.00 -0.10 0.12 0.12 0.10 -0.04 0.01 0.01 0.01 5 6 0.00 0.10 0.12 0.12 -0.10 -0.04 -0.01 0.01 -0.01 6 6 0.00 0.06 -0.05 -0.07 -0.08 0.02 0.01 -0.03 0.00 7 1 0.13 -0.02 -0.01 0.26 0.02 0.20 0.15 -0.01 0.05 8 1 0.13 0.02 -0.01 0.26 -0.02 0.20 -0.15 -0.01 -0.05 9 1 0.12 -0.05 -0.11 -0.26 0.06 0.03 -0.22 -0.06 -0.12 10 1 -0.34 -0.40 0.06 -0.14 -0.10 -0.07 -0.03 0.00 0.01 11 1 -0.34 0.40 0.06 -0.14 0.10 -0.07 0.03 0.00 -0.01 12 1 0.12 0.05 -0.11 -0.26 -0.06 0.03 0.22 -0.06 0.12 13 1 -0.02 -0.22 -0.24 0.11 -0.30 -0.28 -0.03 0.01 0.05 14 1 -0.02 0.22 -0.24 0.11 0.30 -0.28 0.03 0.01 -0.05 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.10 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.10 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 0.13 0.07 0.12 0.17 0.10 0.16 0.31 0.38 0.15 19 1 0.13 -0.07 0.12 0.17 -0.10 0.16 -0.31 0.38 -0.15 20 1 0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 0.03 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 -0.10 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 0.10 22 23 24 A A A Frequencies -- 923.1132 959.7839 960.8195 Red. masses -- 2.1410 1.2919 1.7756 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7694 0.1631 0.7484 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.06 0.02 0.01 -0.13 -0.04 0.03 2 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.13 -0.04 -0.03 3 6 -0.08 0.13 0.03 -0.07 0.00 -0.01 -0.01 0.10 0.00 4 6 0.10 -0.04 -0.10 0.02 0.03 -0.01 -0.07 -0.04 0.01 5 6 -0.10 -0.04 0.10 0.02 -0.03 -0.01 0.07 -0.04 -0.01 6 6 0.08 0.13 -0.03 -0.07 0.00 -0.01 0.01 0.10 0.00 7 1 -0.09 -0.23 -0.24 -0.31 0.09 -0.14 0.53 -0.12 0.32 8 1 0.09 -0.23 0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 9 1 -0.25 0.12 0.08 0.40 0.08 0.36 0.03 0.11 0.10 10 1 0.22 -0.25 -0.21 -0.01 -0.02 -0.03 0.09 -0.05 -0.02 11 1 -0.22 -0.25 0.21 -0.01 0.02 -0.03 -0.09 -0.05 0.02 12 1 0.25 0.12 -0.08 0.40 -0.08 0.36 -0.03 0.11 -0.10 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.09 -0.07 -0.12 14 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.09 -0.07 0.12 15 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.05 0.03 0.07 0.08 0.16 0.12 -0.04 -0.01 0.00 19 1 -0.05 0.03 -0.07 0.08 -0.16 0.12 0.04 -0.01 0.00 20 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 970.1128 1007.0418 1015.1358 Red. masses -- 3.5654 1.7362 5.8039 Frc consts -- 1.9770 1.0374 3.5238 IR Inten -- 62.0148 6.5495 2.2701 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.05 0.10 0.01 -0.04 0.03 2 6 -0.02 0.02 0.02 0.00 -0.05 -0.10 0.01 0.04 0.03 3 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 4 6 0.03 0.01 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.02 5 6 -0.03 0.01 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.02 6 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 7 1 0.02 0.02 -0.02 -0.34 0.04 -0.02 -0.09 -0.05 -0.02 8 1 -0.02 0.02 0.02 0.34 0.04 0.02 -0.09 0.05 -0.02 9 1 0.07 -0.03 0.00 -0.50 -0.01 -0.25 0.12 0.05 -0.04 10 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 11 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 12 1 -0.07 -0.03 0.00 0.50 -0.01 0.25 0.12 -0.05 -0.04 13 1 -0.02 0.03 0.02 0.05 -0.04 -0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 -0.02 -0.05 -0.04 0.05 -0.01 0.04 0.02 15 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 16 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 17 6 0.00 0.35 0.00 0.00 0.02 0.00 0.39 0.00 -0.14 18 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 19 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 20 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.21 21 1 0.00 0.51 0.00 0.00 0.05 0.00 0.31 0.00 -0.16 22 8 -0.06 -0.17 -0.02 0.00 -0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 0.00 -0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1022.4433 1044.4222 1068.8830 Red. masses -- 2.8213 2.0374 1.8665 Frc consts -- 1.7377 1.3094 1.2565 IR Inten -- 4.5587 5.0419 79.9989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.13 -0.04 -0.02 0.06 -0.01 0.04 -0.01 2 6 -0.01 0.12 0.13 0.04 -0.02 -0.06 -0.01 -0.04 -0.01 3 6 -0.04 0.13 -0.04 -0.08 0.04 -0.04 0.04 0.00 0.01 4 6 0.03 -0.15 -0.05 0.09 -0.01 0.15 -0.01 -0.01 0.01 5 6 0.03 0.15 -0.05 -0.09 -0.01 -0.15 -0.01 0.01 0.01 6 6 -0.04 -0.13 -0.04 0.08 0.04 0.04 0.04 0.00 0.01 7 1 -0.18 -0.10 0.07 -0.06 -0.02 0.05 0.03 0.10 0.05 8 1 -0.18 0.10 0.07 0.06 -0.02 -0.05 0.03 -0.10 0.05 9 1 0.19 0.16 -0.33 0.12 0.08 0.08 -0.14 -0.02 -0.06 10 1 0.18 -0.31 -0.14 -0.40 -0.14 0.19 -0.03 0.06 0.04 11 1 0.18 0.31 -0.14 0.40 -0.14 -0.19 -0.03 -0.06 0.04 12 1 0.19 -0.16 -0.33 -0.12 0.08 -0.08 -0.14 0.02 -0.06 13 1 0.04 0.19 -0.05 -0.21 0.05 0.40 0.05 0.15 -0.04 14 1 0.04 -0.19 -0.05 0.21 0.05 -0.40 0.05 -0.15 -0.04 15 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 0.05 0.10 -0.04 16 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 0.05 -0.10 -0.04 17 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.13 0.00 -0.01 18 1 0.05 0.10 0.04 -0.01 0.01 0.03 -0.27 0.52 0.16 19 1 0.05 -0.10 0.04 0.01 0.01 -0.03 -0.27 -0.52 0.16 20 1 -0.03 0.00 0.01 0.00 0.04 0.00 0.20 0.00 -0.12 21 1 -0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 22 8 -0.01 0.02 0.01 0.01 0.00 0.00 -0.09 0.00 0.03 23 8 -0.01 -0.02 0.01 -0.01 0.00 0.00 -0.09 0.00 0.03 31 32 33 A A A Frequencies -- 1077.9478 1107.4516 1157.8906 Red. masses -- 3.0386 1.7213 1.5081 Frc consts -- 2.0803 1.2438 1.1913 IR Inten -- 1.2361 4.9586 8.3126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.10 -0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 7 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 9 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 10 1 -0.02 -0.03 0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 11 1 0.02 -0.03 -0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 12 1 0.02 0.01 -0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 13 1 0.00 0.03 0.04 0.09 0.24 -0.07 -0.01 -0.01 0.01 14 1 0.00 0.03 -0.04 0.09 -0.24 -0.07 -0.01 0.01 0.01 15 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 16 6 -0.13 0.00 0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 18 1 0.60 0.07 0.07 0.05 -0.08 -0.02 0.07 -0.12 -0.06 19 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 0.07 0.12 -0.06 20 1 0.00 -0.30 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 21 1 0.00 -0.01 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 22 8 -0.12 -0.05 0.09 0.01 0.00 0.00 -0.02 -0.02 -0.04 23 8 0.12 -0.05 -0.09 0.01 0.00 0.00 -0.02 0.02 -0.04 34 35 36 A A A Frequencies -- 1181.5956 1185.4328 1196.6061 Red. masses -- 1.1236 1.1605 2.1796 Frc consts -- 0.9243 0.9608 1.8388 IR Inten -- 43.5538 0.0069 263.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.03 0.02 0.00 0.00 0.00 2 6 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 0.00 0.00 0.00 4 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 5 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 0.00 0.00 0.00 7 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.02 0.17 0.10 8 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.02 -0.17 0.10 9 1 0.23 0.02 -0.34 -0.24 -0.05 0.49 0.11 0.00 -0.15 10 1 -0.14 0.29 0.14 0.02 -0.07 -0.03 -0.03 0.08 0.03 11 1 -0.14 -0.29 0.14 -0.02 -0.07 0.03 -0.03 -0.08 0.03 12 1 0.23 -0.02 -0.34 0.24 -0.05 -0.49 0.11 0.00 -0.15 13 1 0.03 0.01 -0.04 -0.04 -0.10 0.02 -0.05 -0.12 0.04 14 1 0.03 -0.01 -0.04 0.04 -0.10 -0.02 -0.05 0.12 0.04 15 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.07 -0.04 -0.07 16 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.07 0.04 -0.07 17 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.12 0.00 -0.06 18 1 0.01 0.03 0.05 -0.03 0.00 -0.01 0.38 -0.38 -0.22 19 1 0.01 -0.03 0.05 0.03 0.00 0.01 0.38 0.38 -0.22 20 1 0.03 0.00 -0.04 0.00 0.01 0.00 0.03 0.00 0.06 21 1 -0.09 0.00 0.01 0.00 -0.01 0.00 0.17 0.00 -0.04 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 -0.03 0.09 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.12 0.03 0.09 37 38 39 A A A Frequencies -- 1206.2625 1224.4306 1280.9819 Red. masses -- 1.0778 1.1058 1.0912 Frc consts -- 0.9240 0.9768 1.0549 IR Inten -- 0.3484 2.7646 3.4834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.01 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.01 0.03 6 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.02 -0.18 -0.09 -0.01 -0.02 -0.01 8 1 0.00 0.01 0.00 0.02 0.18 -0.09 0.01 -0.02 0.01 9 1 0.00 0.00 0.00 0.01 0.02 0.13 0.03 0.01 -0.01 10 1 0.00 0.00 0.00 -0.14 0.21 0.15 -0.08 0.42 0.13 11 1 0.00 0.00 0.00 -0.14 -0.21 0.15 0.08 0.42 -0.13 12 1 0.00 0.00 0.00 0.01 -0.02 0.13 -0.03 0.01 0.01 13 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.49 0.15 14 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.49 -0.15 15 6 -0.02 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 16 6 0.02 0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.01 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.08 -0.02 0.12 -0.07 -0.02 -0.01 0.05 0.03 19 1 -0.03 -0.08 0.02 0.12 0.07 -0.02 0.01 0.05 -0.03 20 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 21 1 0.00 0.74 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 22 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1300.8761 1315.7619 1359.3589 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6179 8.6604 0.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.06 0.13 0.05 -0.05 0.08 0.05 5 6 0.00 0.00 0.00 -0.06 -0.13 0.05 0.05 0.08 -0.05 6 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 7 1 0.00 0.02 0.01 -0.04 0.14 0.12 -0.03 0.22 0.12 8 1 0.00 0.02 -0.01 -0.04 -0.14 0.12 0.03 0.22 -0.12 9 1 -0.01 0.00 -0.01 0.06 -0.02 -0.04 0.16 -0.01 -0.28 10 1 0.00 0.05 0.01 0.23 -0.42 -0.23 0.18 -0.37 -0.17 11 1 0.00 0.05 -0.01 0.23 0.42 -0.23 -0.18 -0.37 0.17 12 1 0.01 0.00 0.01 0.06 0.02 -0.04 -0.16 -0.01 0.28 13 1 -0.02 -0.04 0.02 0.13 0.27 -0.13 -0.13 -0.29 0.13 14 1 0.02 -0.04 -0.02 0.13 -0.27 -0.13 0.13 -0.29 -0.13 15 6 -0.06 0.06 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.36 -0.46 -0.22 0.13 -0.07 -0.02 -0.01 0.00 0.00 19 1 -0.36 -0.46 0.22 0.13 0.07 -0.02 0.01 0.00 0.00 20 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1396.4357 1452.0737 1455.9629 Red. masses -- 1.5739 1.3486 2.7887 Frc consts -- 1.8083 1.6753 3.4830 IR Inten -- 2.6863 4.8769 55.4134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 0.08 0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 -0.08 0.05 3 6 -0.06 0.04 0.08 0.00 0.00 0.00 0.07 0.06 -0.07 4 6 0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 -0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 0.07 0.00 6 6 0.06 0.04 -0.08 0.00 0.00 0.00 0.07 -0.06 -0.07 7 1 -0.06 0.41 0.26 0.00 0.01 0.01 -0.02 -0.09 -0.06 8 1 0.06 0.41 -0.26 0.00 0.01 -0.01 -0.02 0.09 -0.06 9 1 0.16 0.05 -0.33 0.01 0.00 -0.01 -0.20 0.04 0.15 10 1 -0.10 0.22 0.07 -0.01 0.00 0.00 -0.01 0.20 0.10 11 1 0.10 0.22 -0.07 0.01 0.00 0.00 -0.01 -0.20 0.10 12 1 -0.16 0.05 0.33 -0.01 0.00 0.01 -0.20 -0.04 0.15 13 1 0.05 0.17 -0.08 0.01 0.01 -0.02 -0.12 -0.24 0.04 14 1 -0.05 0.17 0.08 -0.01 0.01 0.02 -0.12 0.24 0.04 15 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.07 0.22 0.01 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 -0.07 -0.22 0.01 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 0.02 18 1 0.00 0.00 0.00 -0.10 0.15 0.05 0.40 -0.16 -0.17 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 0.40 0.16 -0.17 20 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 -0.07 21 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 0.03 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 0.02 -0.03 -0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 0.02 0.03 -0.01 46 47 48 A A A Frequencies -- 1475.5974 1500.6846 1522.8911 Red. masses -- 1.8950 1.0932 1.1547 Frc consts -- 2.4310 1.4505 1.5778 IR Inten -- 13.3792 0.7424 8.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.01 -0.01 -0.02 0.00 0.02 0.01 2 6 0.02 -0.12 -0.03 -0.01 -0.01 0.02 0.00 -0.02 0.01 3 6 -0.06 0.01 0.13 0.00 0.00 -0.01 0.00 0.01 -0.01 4 6 0.01 0.02 -0.01 -0.03 -0.04 0.03 -0.04 -0.03 0.04 5 6 0.01 -0.02 -0.01 0.03 -0.04 -0.03 -0.04 0.03 0.04 6 6 -0.06 -0.01 0.13 0.00 0.00 0.01 0.00 -0.01 -0.01 7 1 0.07 -0.25 -0.27 0.00 0.05 0.01 0.00 -0.01 -0.01 8 1 0.07 0.25 -0.27 0.00 0.05 -0.01 0.00 0.01 -0.01 9 1 0.21 0.01 -0.47 -0.01 0.00 0.02 -0.02 0.00 0.02 10 1 0.12 -0.08 -0.08 0.45 0.21 0.01 0.45 0.22 0.01 11 1 0.12 0.08 -0.08 -0.45 0.21 -0.01 0.45 -0.22 0.01 12 1 0.21 -0.01 -0.47 0.01 0.00 -0.02 -0.02 0.00 0.02 13 1 0.06 0.05 -0.08 -0.01 0.24 0.43 0.01 -0.24 -0.42 14 1 0.06 -0.05 -0.08 0.01 0.24 -0.43 0.01 0.24 -0.42 15 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 16 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.06 -0.03 -0.05 -0.02 0.01 0.00 -0.07 0.03 0.04 19 1 0.06 0.03 -0.05 0.02 0.01 0.00 -0.07 -0.03 0.04 20 1 0.01 0.00 -0.02 0.00 0.01 0.00 -0.02 0.00 0.03 21 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1558.5550 1565.1546 1606.7204 Red. masses -- 1.1613 3.6981 3.9083 Frc consts -- 1.6620 5.3375 5.9446 IR Inten -- 11.4437 9.1724 1.7505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 0.23 0.11 -0.07 0.12 0.22 2 6 0.00 -0.04 0.02 -0.02 -0.23 0.11 0.07 0.12 -0.22 3 6 0.01 0.02 -0.02 0.04 0.09 -0.11 -0.09 -0.09 0.22 4 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 0.01 -0.03 5 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.02 0.01 0.03 6 6 0.01 -0.02 -0.02 0.04 -0.09 -0.11 0.09 -0.09 -0.22 7 1 0.00 -0.04 -0.03 0.01 -0.20 -0.16 -0.01 -0.45 -0.09 8 1 0.00 0.04 -0.03 0.01 0.20 -0.16 0.01 -0.45 0.09 9 1 -0.01 0.02 0.00 -0.03 0.10 -0.01 0.15 -0.11 -0.25 10 1 -0.06 0.00 0.01 -0.27 0.02 0.07 0.20 0.00 -0.07 11 1 -0.06 0.00 0.01 -0.27 -0.02 0.07 -0.20 0.00 0.07 12 1 -0.01 -0.02 0.00 -0.03 -0.10 -0.01 -0.15 -0.11 0.25 13 1 -0.01 0.01 0.05 -0.06 0.00 0.22 -0.03 0.05 0.12 14 1 -0.01 -0.01 0.05 -0.06 0.00 0.22 0.03 0.05 -0.12 15 6 -0.01 -0.02 0.00 0.01 -0.18 -0.02 0.01 0.00 0.00 16 6 -0.01 0.02 0.00 0.01 0.18 -0.02 -0.01 0.00 0.00 17 6 0.08 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.02 -0.13 0.08 0.17 -0.02 -0.01 -0.02 19 1 0.00 0.00 0.02 -0.13 -0.08 0.17 0.02 -0.01 0.02 20 1 -0.38 0.00 0.58 0.18 0.00 -0.27 0.00 0.00 0.00 21 1 -0.66 0.00 -0.20 0.34 0.00 0.09 0.00 0.00 0.00 22 8 0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 23 8 0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2952.6851 3014.8227 3030.0912 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5058 5.6816 5.7371 IR Inten -- 202.8108 36.2555 74.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.09 -0.14 0.39 -0.10 0.16 -0.43 11 1 0.00 0.00 0.00 -0.09 -0.14 -0.39 -0.10 -0.16 -0.43 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 1 0.01 0.00 0.00 0.52 -0.17 0.15 0.48 -0.16 0.14 14 1 0.01 0.00 0.00 -0.52 -0.17 -0.15 0.48 0.16 0.14 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 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.02 0.00 -0.17 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 55 56 57 A A A Frequencies -- 3033.9666 3058.2248 3095.8476 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9871 6.0812 6.1878 IR Inten -- 2.6013 52.0552 40.0183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.10 -0.20 0.52 0.09 -0.19 0.48 0.00 0.00 0.00 11 1 -0.10 -0.20 -0.52 0.09 0.19 0.48 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.38 0.14 -0.09 0.43 -0.15 0.11 0.00 0.00 0.00 14 1 0.39 0.14 0.09 0.43 0.15 0.11 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 -0.01 0.00 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 -0.96 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 -- 3158.4443 3161.3490 3181.0637 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4064 6.5056 IR Inten -- 16.7163 2.0160 26.5426 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 7 1 -0.12 -0.16 0.24 0.08 0.10 -0.16 -0.26 -0.31 0.49 8 1 0.12 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 9 1 -0.08 0.63 -0.03 -0.09 0.67 -0.03 0.04 -0.30 0.02 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 12 1 0.08 0.63 0.03 -0.09 -0.67 -0.03 -0.04 -0.30 -0.02 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 61 62 63 A A A Frequencies -- 3196.8176 3234.7573 3254.3660 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6066 6.7142 6.8814 IR Inten -- 22.7694 0.1550 7.2782 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 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 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.21 -0.43 0.52 0.21 0.44 -0.51 19 1 0.00 0.00 0.00 0.21 -0.43 -0.52 0.21 -0.44 -0.51 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.276151805.555161945.17977 X 0.99964 0.00000 -0.02682 Y 0.00000 1.00000 0.00000 Z 0.02682 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95471 0.99955 0.92780 1 imaginary frequencies ignored. Zero-point vibrational energy 506373.6 (Joules/Mol) 121.02619 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.22 157.54 189.91 233.87 240.40 (Kelvin) 335.29 381.74 563.35 759.49 789.67 838.21 858.74 1008.89 1070.95 1119.00 1174.77 1176.34 1199.29 1216.87 1246.09 1328.15 1380.91 1382.40 1395.77 1448.91 1460.55 1471.07 1502.69 1537.88 1550.92 1593.37 1665.94 1700.05 1705.57 1721.65 1735.54 1761.68 1843.05 1871.67 1893.09 1955.81 2009.16 2089.21 2094.80 2123.05 2159.15 2191.10 2242.41 2251.91 2311.71 4248.25 4337.65 4359.62 4365.20 4400.10 4454.23 4544.29 4548.47 4576.84 4599.50 4654.09 4682.30 Zero-point correction= 0.192868 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157853 Sum of electronic and zero-point Energies= -500.315516 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350531 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.681 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.562 Vibrational 125.212 30.823 25.151 Vibration 1 0.598 1.970 4.264 Vibration 2 0.606 1.942 3.278 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.468 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.626 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.247104D-72 -72.607121 -167.184074 Total V=0 0.127522D+17 16.105585 37.084480 Vib (Bot) 0.519999D-86 -86.283998 -198.676247 Vib (Bot) 1 0.311774D+01 0.493840 1.137108 Vib (Bot) 2 0.187064D+01 0.271990 0.626280 Vib (Bot) 3 0.154375D+01 0.188576 0.434213 Vib (Bot) 4 0.124273D+01 0.094377 0.217310 Vib (Bot) 5 0.120726D+01 0.081801 0.188354 Vib (Bot) 6 0.844056D+00 -0.073629 -0.169537 Vib (Bot) 7 0.730129D+00 -0.136601 -0.314534 Vib (Bot) 8 0.458011D+00 -0.339124 -0.780862 Vib (Bot) 9 0.303568D+00 -0.517744 -1.192150 Vib (Bot) 10 0.286249D+00 -0.543256 -1.250893 Vib (Bot) 11 0.260883D+00 -0.583555 -1.343684 Vib (Bot) 12 0.250986D+00 -0.600350 -1.382357 Vib (V=0) 0.268354D+03 2.428708 5.592308 Vib (V=0) 1 0.365758D+01 0.563194 1.296801 Vib (V=0) 2 0.243631D+01 0.386732 0.890484 Vib (V=0) 3 0.212270D+01 0.326889 0.752689 Vib (V=0) 4 0.183954D+01 0.264710 0.609517 Vib (V=0) 5 0.180670D+01 0.256887 0.591505 Vib (V=0) 6 0.148104D+01 0.170565 0.392741 Vib (V=0) 7 0.138492D+01 0.141426 0.325644 Vib (V=0) 8 0.117807D+01 0.071170 0.163875 Vib (V=0) 9 0.108494D+01 0.035405 0.081524 Vib (V=0) 10 0.107614D+01 0.031869 0.073382 Vib (V=0) 11 0.106397D+01 0.026929 0.062005 Vib (V=0) 12 0.105946D+01 0.025084 0.057758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644611D+06 5.809297 13.376402 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000786 0.000000613 0.000000183 2 6 0.000000756 -0.000000681 -0.000000199 3 6 -0.000000621 -0.000000567 -0.000001877 4 6 -0.000000994 -0.000000238 0.000000039 5 6 -0.000000903 0.000000422 0.000000335 6 6 -0.000000659 0.000000588 -0.000002095 7 1 0.000001144 -0.000000569 0.000000950 8 1 0.000001232 0.000000595 0.000000970 9 1 0.000000046 0.000000905 -0.000000374 10 1 -0.000001252 0.000000561 -0.000002182 11 1 -0.000001403 -0.000000690 -0.000002405 12 1 0.000000089 -0.000000899 -0.000000354 13 1 0.000001066 -0.000000532 -0.000001297 14 1 0.000000998 0.000000506 -0.000001245 15 6 0.000001691 0.000001890 0.000001485 16 6 0.000001741 -0.000001985 0.000001341 17 6 0.000000264 0.000000248 0.000002137 18 1 -0.000001536 -0.000000129 -0.000000682 19 1 -0.000001719 0.000000162 -0.000000665 20 1 -0.000000189 0.000000044 0.000001863 21 1 0.000000751 -0.000000022 0.000001991 22 8 -0.000000857 0.000000352 0.000001018 23 8 -0.000000430 -0.000000572 0.000001065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002405 RMS 0.000001088 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001677 RMS 0.000000387 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 --- -0.02834 0.00047 0.00200 0.00262 0.00319 Eigenvalues --- 0.00505 0.00837 0.01264 0.01406 0.01443 Eigenvalues --- 0.01610 0.01632 0.01904 0.01992 0.02555 Eigenvalues --- 0.02810 0.03202 0.03219 0.03493 0.03617 Eigenvalues --- 0.03814 0.03914 0.04383 0.04908 0.05098 Eigenvalues --- 0.05540 0.05862 0.06884 0.07122 0.08288 Eigenvalues --- 0.08904 0.09704 0.10245 0.10972 0.11421 Eigenvalues --- 0.11705 0.12238 0.13085 0.14615 0.17289 Eigenvalues --- 0.21926 0.23059 0.24273 0.26639 0.28019 Eigenvalues --- 0.29519 0.29653 0.31030 0.32473 0.32590 Eigenvalues --- 0.32716 0.33035 0.34259 0.35025 0.35324 Eigenvalues --- 0.35329 0.35437 0.35753 0.35895 0.40454 Eigenvalues --- 0.41809 0.42796 0.43791 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D77 D84 1 -0.54421 -0.54421 0.15938 -0.15938 -0.14193 D90 D11 D5 D17 D47 1 0.14193 -0.12525 0.12525 0.11896 -0.11896 Angle between quadratic step and forces= 87.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66571 0.00000 0.00000 0.00001 0.00001 2.66572 R2 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R3 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R4 2.61367 0.00000 0.00000 0.00000 0.00000 2.61367 R5 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R6 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R7 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R8 4.34152 0.00000 0.00000 0.00004 0.00004 4.34157 R9 2.94250 0.00000 0.00000 0.00000 0.00000 2.94251 R10 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R11 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 R12 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R13 2.07395 0.00000 0.00000 0.00001 0.00001 2.07396 R14 2.07457 0.00000 0.00000 0.00000 0.00000 2.07458 R15 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R16 4.34152 0.00000 0.00000 0.00004 0.00004 4.34157 R17 4.41742 0.00000 0.00000 0.00004 0.00004 4.41746 R18 4.41745 0.00000 0.00000 0.00001 0.00001 4.41746 R19 2.61517 0.00000 0.00000 0.00000 0.00000 2.61517 R20 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R21 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R22 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R23 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R24 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 R25 2.06702 0.00000 0.00000 0.00000 0.00000 2.06702 R26 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 R27 2.68508 0.00000 0.00000 0.00000 0.00000 2.68508 A1 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A2 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A3 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A4 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 A5 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A6 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A7 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A8 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A9 1.69929 0.00000 0.00000 0.00000 0.00000 1.69929 A10 2.02400 0.00000 0.00000 0.00000 0.00000 2.02401 A11 1.64503 0.00000 0.00000 0.00000 0.00000 1.64503 A12 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A13 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A14 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A15 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A16 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A17 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A18 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A19 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A20 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A21 1.90575 0.00000 0.00000 0.00000 0.00000 1.90575 A22 1.92307 0.00000 0.00000 0.00000 0.00000 1.92307 A23 1.88515 0.00000 0.00000 0.00000 0.00000 1.88515 A24 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A25 2.10505 0.00000 0.00000 0.00000 0.00000 2.10505 A26 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A27 1.69929 0.00000 0.00000 0.00000 0.00000 1.69929 A28 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A29 1.64504 0.00000 0.00000 -0.00001 -0.00001 1.64503 A30 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A31 1.77108 0.00000 0.00000 0.00000 0.00000 1.77109 A32 1.77107 0.00000 0.00000 0.00002 0.00002 1.77109 A33 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A34 1.54504 0.00000 0.00000 0.00001 0.00001 1.54505 A35 1.78656 0.00000 0.00000 -0.00001 -0.00001 1.78655 A36 2.21779 0.00000 0.00000 0.00000 0.00000 2.21779 A37 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A38 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A39 1.86856 0.00000 0.00000 0.00000 0.00000 1.86856 A40 1.54504 0.00000 0.00000 0.00001 0.00001 1.54505 A41 1.78656 0.00000 0.00000 -0.00001 -0.00001 1.78655 A42 2.21779 0.00000 0.00000 0.00000 0.00000 2.21779 A43 1.90140 0.00000 0.00000 0.00000 0.00000 1.90140 A44 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A45 1.92830 0.00000 0.00000 0.00000 0.00000 1.92830 A46 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A47 1.91839 0.00000 0.00000 0.00000 0.00000 1.91839 A48 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A49 1.91297 0.00000 0.00000 0.00000 0.00000 1.91297 A50 1.87198 0.00000 0.00000 0.00000 0.00000 1.87199 A51 1.81873 0.00000 0.00000 0.00000 0.00000 1.81872 A52 1.81874 0.00000 0.00000 -0.00001 -0.00001 1.81872 A53 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 A54 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.89448 0.00000 0.00000 0.00001 0.00001 2.89449 D3 -2.89447 0.00000 0.00000 -0.00001 -0.00001 -2.89449 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58321 0.00000 0.00000 -0.00001 -0.00001 0.58320 D6 -2.98789 0.00000 0.00000 0.00000 0.00000 -2.98789 D7 -1.15166 0.00000 0.00000 0.00000 0.00000 -1.15166 D8 -2.80633 0.00000 0.00000 -0.00001 -0.00001 -2.80633 D9 -0.09425 0.00000 0.00000 0.00001 0.00001 -0.09424 D10 1.74198 0.00000 0.00000 0.00001 0.00001 1.74199 D11 -0.58321 0.00000 0.00000 0.00001 0.00001 -0.58320 D12 2.98789 0.00000 0.00000 0.00000 0.00000 2.98789 D13 1.15166 0.00000 0.00000 0.00000 0.00000 1.15166 D14 2.80633 0.00000 0.00000 0.00000 0.00000 2.80633 D15 0.09425 0.00000 0.00000 -0.00001 -0.00001 0.09424 D16 -1.74198 0.00000 0.00000 -0.00001 -0.00001 -1.74199 D17 0.55261 0.00000 0.00000 0.00000 0.00000 0.55261 D18 2.72843 0.00000 0.00000 0.00000 0.00000 2.72843 D19 -1.55554 0.00000 0.00000 0.00000 0.00000 -1.55554 D20 -3.00618 0.00000 0.00000 0.00001 0.00001 -3.00618 D21 -0.83037 0.00000 0.00000 0.00001 0.00001 -0.83036 D22 1.16885 0.00000 0.00000 0.00001 0.00001 1.16886 D23 -1.21272 0.00000 0.00000 0.00001 0.00001 -1.21271 D24 0.96310 0.00000 0.00000 0.00001 0.00001 0.96311 D25 2.96231 0.00000 0.00000 0.00001 0.00001 2.96232 D26 -0.99625 0.00000 0.00000 0.00001 0.00001 -0.99624 D27 3.04377 0.00000 0.00000 0.00001 0.00001 3.04378 D28 1.00235 0.00000 0.00000 0.00001 0.00001 1.00236 D29 1.12663 0.00000 0.00000 0.00001 0.00001 1.12664 D30 -1.11653 0.00000 0.00000 0.00001 0.00001 -1.11653 D31 3.12523 0.00000 0.00000 0.00001 0.00001 3.12524 D32 -3.11037 0.00000 0.00000 0.00001 0.00001 -3.11036 D33 0.92965 0.00000 0.00000 0.00001 0.00001 0.92966 D34 -1.11177 0.00000 0.00000 0.00001 0.00001 -1.11176 D35 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D36 2.16812 0.00000 0.00000 -0.00002 -0.00002 2.16811 D37 -2.09634 0.00000 0.00000 -0.00002 -0.00002 -2.09636 D38 -2.16809 0.00000 0.00000 -0.00002 -0.00002 -2.16811 D39 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D40 2.01874 0.00000 0.00000 -0.00002 -0.00002 2.01872 D41 2.09637 0.00000 0.00000 -0.00002 -0.00002 2.09636 D42 -2.01870 0.00000 0.00000 -0.00002 -0.00002 -2.01872 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 -0.62082 0.00000 0.00000 -0.00002 -0.00002 -0.62083 D45 1.57325 0.00000 0.00000 -0.00001 -0.00001 1.57324 D46 -2.64970 0.00000 0.00000 -0.00002 -0.00002 -2.64971 D47 -0.55263 0.00000 0.00000 0.00002 0.00002 -0.55261 D48 3.00617 0.00000 0.00000 0.00001 0.00001 3.00618 D49 1.21270 0.00000 0.00000 0.00001 0.00001 1.21271 D50 -2.72845 0.00000 0.00000 0.00002 0.00002 -2.72843 D51 0.83035 0.00000 0.00000 0.00001 0.00001 0.83036 D52 -0.96312 0.00000 0.00000 0.00001 0.00001 -0.96311 D53 1.55552 0.00000 0.00000 0.00002 0.00002 1.55555 D54 -1.16887 0.00000 0.00000 0.00001 0.00001 -1.16885 D55 -2.96233 0.00000 0.00000 0.00001 0.00001 -2.96232 D56 -1.57324 0.00000 0.00000 0.00000 0.00000 -1.57324 D57 0.62083 0.00000 0.00000 0.00000 0.00000 0.62083 D58 2.64972 0.00000 0.00000 0.00000 0.00000 2.64971 D59 0.99624 0.00000 0.00000 0.00001 0.00001 0.99624 D60 -3.04379 0.00000 0.00000 0.00001 0.00001 -3.04378 D61 -1.00237 0.00000 0.00000 0.00001 0.00001 -1.00236 D62 -1.12664 0.00000 0.00000 0.00001 0.00001 -1.12664 D63 1.11652 0.00000 0.00000 0.00001 0.00001 1.11653 D64 -3.12524 0.00000 0.00000 0.00001 0.00001 -3.12524 D65 3.11036 0.00000 0.00000 0.00001 0.00001 3.11036 D66 -0.92967 0.00000 0.00000 0.00001 0.00001 -0.92966 D67 1.11175 0.00000 0.00000 0.00001 0.00001 1.11176 D68 -0.33809 0.00000 0.00000 0.00002 0.00002 -0.33806 D69 0.33806 0.00000 0.00000 0.00001 0.00001 0.33806 D70 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D71 -1.77019 0.00000 0.00000 -0.00002 -0.00002 -1.77021 D72 1.91994 0.00000 0.00000 -0.00002 -0.00002 1.91993 D73 1.77021 0.00000 0.00000 0.00000 0.00000 1.77021 D74 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D75 -2.59304 0.00000 0.00000 0.00000 0.00000 -2.59305 D76 -1.91993 0.00000 0.00000 0.00000 0.00000 -1.91993 D77 2.59305 0.00000 0.00000 -0.00001 -0.00001 2.59305 D78 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D79 0.64615 0.00000 0.00000 -0.00001 -0.00001 0.64614 D80 -1.28046 0.00000 0.00000 -0.00002 -0.00002 -1.28048 D81 2.44560 0.00000 0.00000 -0.00002 -0.00002 2.44559 D82 -2.15997 0.00000 0.00000 0.00004 0.00004 -2.15993 D83 -0.18554 0.00000 0.00000 0.00003 0.00003 -0.18551 D84 2.47191 0.00000 0.00000 0.00003 0.00003 2.47194 D85 -0.64614 0.00000 0.00000 0.00000 0.00000 -0.64614 D86 1.28047 0.00000 0.00000 0.00000 0.00000 1.28048 D87 -2.44559 0.00000 0.00000 0.00000 0.00000 -2.44559 D88 2.15996 0.00000 0.00000 -0.00003 -0.00003 2.15993 D89 0.18553 0.00000 0.00000 -0.00002 -0.00002 0.18551 D90 -2.47192 0.00000 0.00000 -0.00002 -0.00002 -2.47194 D91 -1.78645 0.00000 0.00000 -0.00004 -0.00004 -1.78650 D92 2.37422 0.00000 0.00000 -0.00004 -0.00004 2.37418 D93 0.29864 0.00000 0.00000 -0.00004 -0.00004 0.29860 D94 1.78646 0.00000 0.00000 0.00004 0.00004 1.78650 D95 -2.37422 0.00000 0.00000 0.00004 0.00004 -2.37418 D96 -0.29864 0.00000 0.00000 0.00004 0.00004 -0.29860 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000100 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-1.766465D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4106 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0883 -DE/DX = 0.0 ! ! R8 R(3,15) 2.2974 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5571 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0975 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0978 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5144 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0975 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0978 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0883 -DE/DX = 0.0 ! ! R16 R(6,16) 2.2974 -DE/DX = 0.0 ! ! R17 R(10,18) 2.3376 -DE/DX = 0.0 ! ! R18 R(11,19) 2.3376 -DE/DX = 0.0 ! ! R19 R(15,16) 1.3839 -DE/DX = 0.0 ! ! R20 R(15,18) 1.0809 -DE/DX = 0.0 ! ! R21 R(15,22) 1.3928 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0809 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3928 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1048 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0938 -DE/DX = 0.0 ! ! R26 R(17,22) 1.4209 -DE/DX = 0.0 ! ! R27 R(17,23) 1.4209 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.533 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7967 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1238 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.533 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7967 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1238 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6107 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.9757 -DE/DX = 0.0 ! ! A9 A(2,3,15) 97.3623 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9669 -DE/DX = 0.0 ! ! A11 A(4,3,15) 94.2534 -DE/DX = 0.0 ! ! A12 A(9,3,15) 99.5276 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8239 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1837 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0113 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9905 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1917 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3151 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8239 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9905 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1916 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1838 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0111 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3152 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6105 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.9757 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3624 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.967 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.2536 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.5274 -DE/DX = 0.0 ! ! A31 A(4,10,18) 101.4757 -DE/DX = 0.0 ! ! A32 A(5,11,19) 101.4749 -DE/DX = 0.0 ! ! A33 A(3,15,16) 107.0606 -DE/DX = 0.0 ! ! A34 A(3,15,18) 88.5243 -DE/DX = 0.0 ! ! A35 A(3,15,22) 102.3623 -DE/DX = 0.0 ! ! A36 A(16,15,18) 127.0699 -DE/DX = 0.0 ! ! A37 A(16,15,22) 108.9421 -DE/DX = 0.0 ! ! A38 A(18,15,22) 116.6343 -DE/DX = 0.0 ! ! A39 A(6,16,15) 107.0606 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.5244 -DE/DX = 0.0 ! ! A41 A(6,16,23) 102.3622 -DE/DX = 0.0 ! ! A42 A(15,16,19) 127.0699 -DE/DX = 0.0 ! ! A43 A(15,16,23) 108.9422 -DE/DX = 0.0 ! ! A44 A(19,16,23) 116.6342 -DE/DX = 0.0 ! ! A45 A(20,17,21) 110.4837 -DE/DX = 0.0 ! ! A46 A(20,17,22) 109.9156 -DE/DX = 0.0 ! ! A47 A(20,17,23) 109.9156 -DE/DX = 0.0 ! ! A48 A(21,17,22) 109.6049 -DE/DX = 0.0 ! ! A49 A(21,17,23) 109.6049 -DE/DX = 0.0 ! ! A50 A(22,17,23) 107.2568 -DE/DX = 0.0 ! ! A51 A(10,18,15) 104.2053 -DE/DX = 0.0 ! ! A52 A(11,19,16) 104.2058 -DE/DX = 0.0 ! ! A53 A(15,22,17) 105.8929 -DE/DX = 0.0 ! ! A54 A(16,23,17) 105.8929 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.8413 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.8411 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.4156 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1936 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -65.9854 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -160.7907 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.3999 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.8083 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.4155 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1935 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 65.9853 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 160.7911 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4001 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -99.8082 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.6622 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.3274 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.1261 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2417 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5766 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9699 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) -69.4835 -DE/DX = 0.0 ! ! D24 D(15,3,4,10) 55.1816 -DE/DX = 0.0 ! ! D25 D(15,3,4,14) 169.7281 -DE/DX = 0.0 ! ! D26 D(2,3,15,16) -57.081 -DE/DX = 0.0 ! ! D27 D(2,3,15,18) 174.3952 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 57.4305 -DE/DX = 0.0 ! ! D29 D(4,3,15,16) 64.551 -DE/DX = 0.0 ! ! D30 D(4,3,15,18) -63.9727 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 179.0626 -DE/DX = 0.0 ! ! D32 D(9,3,15,16) -178.2111 -DE/DX = 0.0 ! ! D33 D(9,3,15,18) 53.2651 -DE/DX = 0.0 ! ! D34 D(9,3,15,22) -63.6996 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0008 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.2243 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1115 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.2224 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.001 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6652 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1134 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6632 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.001 -DE/DX = 0.0 ! ! D44 D(3,4,10,18) -35.5701 -DE/DX = 0.0 ! ! D45 D(5,4,10,18) 90.1407 -DE/DX = 0.0 ! ! D46 D(14,4,10,18) -151.8166 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -31.6635 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 172.2407 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) 69.4825 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -156.3287 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 47.5755 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) -55.1827 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 89.1248 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -66.9711 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) -169.7293 -DE/DX = 0.0 ! ! D56 D(4,5,11,19) -90.1398 -DE/DX = 0.0 ! ! D57 D(6,5,11,19) 35.5712 -DE/DX = 0.0 ! ! D58 D(13,5,11,19) 151.8176 -DE/DX = 0.0 ! ! D59 D(1,6,16,15) 57.0802 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) -174.396 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -57.4314 -DE/DX = 0.0 ! ! D62 D(5,6,16,15) -64.5518 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) 63.972 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -179.0633 -DE/DX = 0.0 ! ! D65 D(12,6,16,15) 178.2103 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -53.2659 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 63.6988 -DE/DX = 0.0 ! ! D68 D(4,10,18,15) -19.3709 -DE/DX = 0.0 ! ! D69 D(5,11,19,16) 19.3692 -DE/DX = 0.0 ! ! D70 D(3,15,16,6) 0.0005 -DE/DX = 0.0 ! ! D71 D(3,15,16,19) -101.4245 -DE/DX = 0.0 ! ! D72 D(3,15,16,23) 110.0047 -DE/DX = 0.0 ! ! D73 D(18,15,16,6) 101.4253 -DE/DX = 0.0 ! ! D74 D(18,15,16,19) 0.0003 -DE/DX = 0.0 ! ! D75 D(18,15,16,23) -148.5704 -DE/DX = 0.0 ! ! D76 D(22,15,16,6) -110.004 -DE/DX = 0.0 ! ! D77 D(22,15,16,19) 148.5711 -DE/DX = 0.0 ! ! D78 D(22,15,16,23) 0.0003 -DE/DX = 0.0 ! ! D79 D(3,15,18,10) 37.0219 -DE/DX = 0.0 ! ! D80 D(16,15,18,10) -73.3648 -DE/DX = 0.0 ! ! D81 D(22,15,18,10) 140.1228 -DE/DX = 0.0 ! ! D82 D(3,15,22,17) -123.757 -DE/DX = 0.0 ! ! D83 D(16,15,22,17) -10.6305 -DE/DX = 0.0 ! ! D84 D(18,15,22,17) 141.63 -DE/DX = 0.0 ! ! D85 D(6,16,19,11) -37.021 -DE/DX = 0.0 ! ! D86 D(15,16,19,11) 73.3657 -DE/DX = 0.0 ! ! D87 D(23,16,19,11) -140.1219 -DE/DX = 0.0 ! ! D88 D(6,16,23,17) 123.7565 -DE/DX = 0.0 ! ! D89 D(15,16,23,17) 10.63 -DE/DX = 0.0 ! ! D90 D(19,16,23,17) -141.6305 -DE/DX = 0.0 ! ! D91 D(20,17,22,15) -102.3562 -DE/DX = 0.0 ! ! D92 D(21,17,22,15) 136.0327 -DE/DX = 0.0 ! ! D93 D(23,17,22,15) 17.111 -DE/DX = 0.0 ! ! D94 D(20,17,23,16) 102.3565 -DE/DX = 0.0 ! ! D95 D(21,17,23,16) -136.0325 -DE/DX = 0.0 ! ! 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calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 12 minutes 31.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 13:49:37 2018.