Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8200. 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 23-Oct-2017 ****************************************** %chk=H:\Year 3 TS Lab\Exercise 2\EndoTS_TS_631G_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 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=1,11=2,16=1,24=100,25=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=3,28=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=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.3125 0.27083 0. C -1.4809 -0.42075 -1.09794 C -1.48095 0.96264 -1.09786 H -3.58001 0.27074 1.06036 H -1.17568 -1.07518 -1.90293 H -1.17569 1.61726 -1.90267 H -4.22012 0.27095 -0.62944 O -2.52248 -0.87321 -0.29139 O -2.52239 1.41493 -0.29109 C 0.08826 -0.43465 1.25897 H -0.35517 -0.97415 2.09207 C 0.08837 0.97678 1.25881 H -0.35493 1.51653 2.09181 C 0.37755 -1.09547 0.07927 H 0.23871 -2.17442 0.03082 C 0.37767 1.63731 0.07896 H 0.23884 2.71625 0.03022 C 1.3575 1.04959 -0.91534 H 1.15735 1.44221 -1.92138 H 2.36255 1.41083 -0.65732 C 1.3577 -0.50806 -0.9149 H 2.3627 -0.86889 -0.6561 H 1.15819 -0.90131 -1.92081 Add virtual bond connecting atoms C14 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H6 Dist= 4.42D+00. Add virtual bond connecting atoms H23 and H5 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.301 calculate D2E/DX2 analytically ! ! R12 R(5,23) 2.3404 calculate D2E/DX2 analytically ! ! R13 R(6,19) 2.3397 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4114 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.3828 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.3828 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(14,21) 1.5146 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0889 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5146 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5576 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5819 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.5648 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5615 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8885 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8884 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2938 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2446 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 108.9517 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 107.051 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 116.4564 calculate D2E/DX2 analytically ! ! A11 A(5,2,14) 88.5918 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 102.2666 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2497 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.9524 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 107.05 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 116.4596 calculate D2E/DX2 analytically ! ! A17 A(6,3,16) 88.5748 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 102.2695 calculate D2E/DX2 analytically ! ! A19 A(2,5,23) 104.0155 calculate D2E/DX2 analytically ! ! A20 A(3,6,19) 104.0127 calculate D2E/DX2 analytically ! ! A21 A(1,8,2) 105.8458 calculate D2E/DX2 analytically ! ! A22 A(1,9,3) 105.8451 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 119.7623 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 120.1312 calculate D2E/DX2 analytically ! ! A25 A(12,10,14) 118.5406 calculate D2E/DX2 analytically ! ! A26 A(10,12,13) 119.7621 calculate D2E/DX2 analytically ! ! A27 A(10,12,16) 118.5418 calculate D2E/DX2 analytically ! ! A28 A(13,12,16) 120.1299 calculate D2E/DX2 analytically ! ! A29 A(2,14,10) 97.3175 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 99.4855 calculate D2E/DX2 analytically ! ! A31 A(2,14,21) 94.1937 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 118.9996 calculate D2E/DX2 analytically ! ! A33 A(10,14,21) 120.6654 calculate D2E/DX2 analytically ! ! A34 A(15,14,21) 115.9491 calculate D2E/DX2 analytically ! ! A35 A(3,16,12) 97.3154 calculate D2E/DX2 analytically ! ! A36 A(3,16,17) 99.4764 calculate D2E/DX2 analytically ! ! A37 A(3,16,18) 94.1876 calculate D2E/DX2 analytically ! ! A38 A(12,16,17) 119.0008 calculate D2E/DX2 analytically ! ! A39 A(12,16,18) 120.6717 calculate D2E/DX2 analytically ! ! A40 A(17,16,18) 115.9487 calculate D2E/DX2 analytically ! ! A41 A(16,18,19) 110.1641 calculate D2E/DX2 analytically ! ! A42 A(16,18,20) 108.06 calculate D2E/DX2 analytically ! ! A43 A(16,18,21) 112.8255 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 105.3232 calculate D2E/DX2 analytically ! ! A45 A(19,18,21) 110.9626 calculate D2E/DX2 analytically ! ! A46 A(20,18,21) 109.1837 calculate D2E/DX2 analytically ! ! A47 A(6,19,18) 101.6032 calculate D2E/DX2 analytically ! ! A48 A(14,21,18) 112.8256 calculate D2E/DX2 analytically ! ! A49 A(14,21,22) 108.0562 calculate D2E/DX2 analytically ! ! A50 A(14,21,23) 110.1662 calculate D2E/DX2 analytically ! ! A51 A(18,21,22) 109.1832 calculate D2E/DX2 analytically ! ! A52 A(18,21,23) 110.9625 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 105.3252 calculate D2E/DX2 analytically ! ! A54 A(5,23,21) 101.5804 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -136.0841 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 102.2262 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -17.215 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 136.0924 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -102.22 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 17.2213 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0077 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 148.5274 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,16) -101.5753 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) -148.5247 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 0.0103 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) 109.9077 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,6) 101.5812 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,9) -109.8838 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,16) 0.0135 calculate D2E/DX2 analytically ! ! D16 D(3,2,5,23) 73.3865 calculate D2E/DX2 analytically ! ! D17 D(8,2,5,23) -140.0982 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,23) -37.0864 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,1) 10.6834 calculate D2E/DX2 analytically ! ! D20 D(5,2,8,1) -141.6472 calculate D2E/DX2 analytically ! ! D21 D(14,2,8,1) 123.7582 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,10) 57.0835 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) 178.2158 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,21) -64.5853 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,10) -174.1831 calculate D2E/DX2 analytically ! ! D26 D(5,2,14,15) -53.0509 calculate D2E/DX2 analytically ! ! D27 D(5,2,14,21) 64.148 calculate D2E/DX2 analytically ! ! D28 D(8,2,14,10) -57.3933 calculate D2E/DX2 analytically ! ! D29 D(8,2,14,15) 63.739 calculate D2E/DX2 analytically ! ! D30 D(8,2,14,21) -179.0621 calculate D2E/DX2 analytically ! ! D31 D(2,3,6,19) -73.3398 calculate D2E/DX2 analytically ! ! D32 D(9,3,6,19) 140.1264 calculate D2E/DX2 analytically ! ! D33 D(16,3,6,19) 37.1196 calculate D2E/DX2 analytically ! ! D34 D(2,3,9,1) -10.6995 calculate D2E/DX2 analytically ! ! D35 D(6,3,9,1) 141.6477 calculate D2E/DX2 analytically ! ! D36 D(16,3,9,1) -123.7748 calculate D2E/DX2 analytically ! ! D37 D(2,3,16,12) -57.108 calculate D2E/DX2 analytically ! ! D38 D(2,3,16,17) -178.2387 calculate D2E/DX2 analytically ! ! D39 D(2,3,16,18) 64.5657 calculate D2E/DX2 analytically ! ! D40 D(6,3,16,12) 174.1598 calculate D2E/DX2 analytically ! ! D41 D(6,3,16,17) 53.0291 calculate D2E/DX2 analytically ! ! D42 D(6,3,16,18) -64.1665 calculate D2E/DX2 analytically ! ! D43 D(9,3,16,12) 57.3704 calculate D2E/DX2 analytically ! ! D44 D(9,3,16,17) -63.7603 calculate D2E/DX2 analytically ! ! D45 D(9,3,16,18) 179.0442 calculate D2E/DX2 analytically ! ! D46 D(2,5,23,21) 19.5326 calculate D2E/DX2 analytically ! ! D47 D(3,6,19,18) -19.5988 calculate D2E/DX2 analytically ! ! D48 D(11,10,12,13) 0.0028 calculate D2E/DX2 analytically ! ! D49 D(11,10,12,16) -165.7513 calculate D2E/DX2 analytically ! ! D50 D(14,10,12,13) 165.7583 calculate D2E/DX2 analytically ! ! D51 D(14,10,12,16) 0.0043 calculate D2E/DX2 analytically ! ! D52 D(11,10,14,2) 99.6776 calculate D2E/DX2 analytically ! ! D53 D(11,10,14,15) -5.4607 calculate D2E/DX2 analytically ! ! D54 D(11,10,14,21) -161.0077 calculate D2E/DX2 analytically ! ! D55 D(12,10,14,2) -66.0239 calculate D2E/DX2 analytically ! ! D56 D(12,10,14,15) -171.1622 calculate D2E/DX2 analytically ! ! D57 D(12,10,14,21) 33.2908 calculate D2E/DX2 analytically ! ! D58 D(10,12,16,3) 66.0247 calculate D2E/DX2 analytically ! ! D59 D(10,12,16,17) 171.1513 calculate D2E/DX2 analytically ! ! D60 D(10,12,16,18) -33.2829 calculate D2E/DX2 analytically ! ! D61 D(13,12,16,3) -99.6754 calculate D2E/DX2 analytically ! ! D62 D(13,12,16,17) 5.4512 calculate D2E/DX2 analytically ! ! D63 D(13,12,16,18) 161.017 calculate D2E/DX2 analytically ! ! D64 D(2,14,21,18) 69.5052 calculate D2E/DX2 analytically ! ! D65 D(2,14,21,22) -169.6852 calculate D2E/DX2 analytically ! ! D66 D(2,14,21,23) -55.111 calculate D2E/DX2 analytically ! ! D67 D(10,14,21,18) -31.5613 calculate D2E/DX2 analytically ! ! D68 D(10,14,21,22) 89.2483 calculate D2E/DX2 analytically ! ! D69 D(10,14,21,23) -156.1776 calculate D2E/DX2 analytically ! ! D70 D(15,14,21,18) 172.182 calculate D2E/DX2 analytically ! ! D71 D(15,14,21,22) -67.0084 calculate D2E/DX2 analytically ! ! D72 D(15,14,21,23) 47.5657 calculate D2E/DX2 analytically ! ! D73 D(3,16,18,19) 55.0723 calculate D2E/DX2 analytically ! ! D74 D(3,16,18,20) 169.645 calculate D2E/DX2 analytically ! ! D75 D(3,16,18,21) -69.5423 calculate D2E/DX2 analytically ! ! D76 D(12,16,18,19) 156.1338 calculate D2E/DX2 analytically ! ! D77 D(12,16,18,20) -89.2935 calculate D2E/DX2 analytically ! ! D78 D(12,16,18,21) 31.5191 calculate D2E/DX2 analytically ! ! D79 D(17,16,18,19) -47.591 calculate D2E/DX2 analytically ! ! D80 D(17,16,18,20) 66.9817 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,21) -172.2056 calculate D2E/DX2 analytically ! ! D82 D(16,18,19,6) -35.491 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,6) -151.7894 calculate D2E/DX2 analytically ! ! D84 D(21,18,19,6) 90.1871 calculate D2E/DX2 analytically ! ! D85 D(16,18,21,14) 0.0275 calculate D2E/DX2 analytically ! ! D86 D(16,18,21,22) -120.1371 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,23) 124.2074 calculate D2E/DX2 analytically ! ! D88 D(19,18,21,14) -124.1496 calculate D2E/DX2 analytically ! ! D89 D(19,18,21,22) 115.6858 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,23) 0.0304 calculate D2E/DX2 analytically ! ! D91 D(20,18,21,14) 120.1971 calculate D2E/DX2 analytically ! ! D92 D(20,18,21,22) 0.0325 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,23) -115.6229 calculate D2E/DX2 analytically ! ! D94 D(14,21,23,5) 35.5326 calculate D2E/DX2 analytically ! ! D95 D(18,21,23,5) -90.1472 calculate D2E/DX2 analytically ! ! D96 D(22,21,23,5) 151.8288 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 -3.312500 0.270833 0.000000 2 6 0 -1.480896 -0.420754 -1.097941 3 6 0 -1.480949 0.962641 -1.097861 4 1 0 -3.580015 0.270737 1.060359 5 1 0 -1.175677 -1.075182 -1.902925 6 1 0 -1.175694 1.617259 -1.902671 7 1 0 -4.220119 0.270946 -0.629436 8 8 0 -2.522478 -0.873211 -0.291390 9 8 0 -2.522391 1.414928 -0.291092 10 6 0 0.088259 -0.434652 1.258972 11 1 0 -0.355170 -0.974151 2.092068 12 6 0 0.088373 0.976779 1.258813 13 1 0 -0.354930 1.516534 2.091811 14 6 0 0.377547 -1.095473 0.079269 15 1 0 0.238711 -2.174425 0.030818 16 6 0 0.377674 1.637310 0.078958 17 1 0 0.238840 2.716250 0.030218 18 6 0 1.357498 1.049587 -0.915344 19 1 0 1.157354 1.442208 -1.921378 20 1 0 2.362547 1.410828 -0.657324 21 6 0 1.357698 -0.508062 -0.914899 22 1 0 2.362698 -0.868889 -0.656101 23 1 0 1.158189 -0.901306 -1.920811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244669 0.000000 3 C 2.244655 1.383395 0.000000 4 H 1.093584 3.089129 3.089130 0.000000 5 H 3.162103 1.081404 2.212248 4.046405 0.000000 6 H 3.162113 2.212292 1.081399 4.046409 2.692441 7 H 1.104519 2.863789 2.863724 1.806970 3.564051 8 O 1.420521 1.392887 2.259542 2.062578 2.109908 9 O 1.420549 2.259523 1.392854 2.062562 3.257651 10 C 3.694304 2.831515 3.157452 3.740756 3.464882 11 H 3.830474 3.427778 3.897972 3.607464 4.079633 12 C 3.694443 3.157530 2.831410 3.740982 3.975544 13 H 3.830752 3.898128 3.427641 3.607919 4.832032 14 C 3.935673 2.301061 3.012553 4.300159 2.518335 15 H 4.311767 2.703055 3.751310 4.649886 2.635942 16 C 3.935845 3.012474 2.300991 4.300462 3.701131 17 H 4.311959 3.751137 2.702847 4.650309 4.484736 18 C 4.822157 3.201831 2.845638 5.374853 3.450643 19 H 5.004339 3.333022 2.805139 5.718895 3.432292 20 H 5.825618 4.280291 3.894535 6.290015 4.500089 21 C 4.822289 2.845829 3.202243 5.374866 2.777735 22 H 5.825574 3.894774 4.280570 6.289739 3.757290 23 H 5.005046 2.805854 3.334156 5.719409 2.340402 6 7 8 9 10 6 H 0.000000 7 H 3.564016 0.000000 8 O 3.257682 2.074935 0.000000 9 O 2.109909 2.074958 2.288139 0.000000 10 C 3.975412 4.756687 3.067883 3.555157 0.000000 11 H 4.831832 4.888219 3.223086 4.010486 1.087077 12 C 3.464543 4.756762 3.555578 3.067616 1.411431 13 H 4.079177 4.888390 4.011084 3.222800 2.167294 14 C 3.701291 4.848494 2.932053 3.853430 1.382777 15 H 4.485063 5.128054 3.069388 4.539908 2.134902 16 C 2.517977 4.848554 3.853668 2.932025 2.401920 17 H 2.635289 5.128057 4.540103 3.069377 3.385365 18 C 2.777432 5.638957 4.375007 3.946733 2.922599 19 H 2.339681 5.653157 4.643187 4.024811 3.844502 20 H 3.756681 6.680689 5.405017 4.898649 3.500053 21 C 3.451197 5.639183 3.946880 4.375170 2.518448 22 H 4.500565 6.680824 4.898773 5.404919 3.004853 23 H 3.433731 5.654027 4.025309 4.644092 3.387261 11 12 13 14 15 11 H 0.000000 12 C 2.167296 0.000000 13 H 2.490685 1.087078 0.000000 14 C 2.145449 2.401910 3.377785 0.000000 15 H 2.458069 3.385360 4.268873 1.088926 0.000000 16 C 3.377780 1.382770 2.145431 2.732783 3.814571 17 H 4.268856 2.134911 2.458058 3.814561 4.890675 18 C 4.009149 2.518519 3.491909 2.559461 3.541350 19 H 4.922831 3.387176 4.289314 3.324231 4.211295 20 H 4.542386 3.005303 3.866988 3.280905 4.223536 21 C 3.491849 2.922493 4.009038 1.514635 2.218846 22 H 3.866564 3.499420 4.541670 2.129069 2.586040 23 H 4.289378 3.844700 4.923070 2.155788 2.505020 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 1.514632 2.218840 0.000000 19 H 2.155762 2.505110 1.098323 0.000000 20 H 2.129114 2.585918 1.098723 1.746799 0.000000 21 C 2.559457 3.541367 1.557649 2.203790 2.181331 22 H 3.280498 4.223154 2.181326 2.897404 2.279717 23 H 3.324583 4.211701 2.203786 2.343514 2.897040 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098319 1.746821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587305 -0.000067 0.207871 2 6 0 -0.755701 -0.691654 -0.890070 3 6 0 -0.755754 0.691741 -0.889990 4 1 0 -2.854820 -0.000163 1.268230 5 1 0 -0.450482 -1.346082 -1.695054 6 1 0 -0.450499 1.346359 -1.694800 7 1 0 -3.494924 0.000046 -0.421565 8 8 0 -1.797283 -1.144111 -0.083519 9 8 0 -1.797196 1.144028 -0.083221 10 6 0 0.813454 -0.705552 1.466843 11 1 0 0.370025 -1.245051 2.299939 12 6 0 0.813568 0.705879 1.466684 13 1 0 0.370265 1.245634 2.299682 14 6 0 1.102742 -1.366373 0.287140 15 1 0 0.963906 -2.445325 0.238689 16 6 0 1.102869 1.366410 0.286829 17 1 0 0.964035 2.445350 0.238089 18 6 0 2.082693 0.778687 -0.707473 19 1 0 1.882549 1.171308 -1.713507 20 1 0 3.087742 1.139928 -0.449453 21 6 0 2.082893 -0.778962 -0.707028 22 1 0 3.087893 -1.139789 -0.448230 23 1 0 1.883384 -1.172206 -1.712940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533796 0.9990727 0.9274531 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.889297780071 -0.000126307835 0.392819353151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.889297780071 -0.000126307835 0.392819353151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.889297780071 -0.000126307835 0.392819353151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.889297780071 -0.000126307835 0.392819353151 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.428067911223 -1.307036533662 -1.681988446916 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.428067911223 -1.307036533662 -1.681988446916 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.428067911223 -1.307036533662 -1.681988446916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.428067911223 -1.307036533662 -1.681988446916 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428167916584 1.307201149947 -1.681837268825 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.428167916584 1.307201149947 -1.681837268825 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.428167916584 1.307201149947 -1.681837268825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428167916584 1.307201149947 -1.681837268825 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -5.394827866521 -0.000307692514 2.396607465691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -5.394827866521 -0.000307692514 2.396607465691 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.851287661687 -2.543726260476 -3.203187748271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.851287661687 -2.543726260476 -3.203187748271 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.851319494852 2.544249858479 -3.202707757833 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.851319494852 2.544249858479 -3.202707757833 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.604449123062 0.000087329711 -0.796642305028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.604449123062 0.000087329711 -0.796642305028 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.396372685266 -2.162056237538 -0.157827944711 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.396372685266 -2.162056237538 -0.157827944711 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.396372685266 -2.162056237538 -0.157827944711 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.396372685266 -2.162056237538 -0.157827944711 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.396208030788 2.161899826427 -0.157264806323 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.396208030788 2.161899826427 -0.157264806323 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.396208030788 2.161899826427 -0.157264806323 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.396208030788 2.161899826427 -0.157264806323 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.537205297317 -1.333300117739 2.771931642122 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.537205297317 -1.333300117739 2.771931642122 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.537205297317 -1.333300117739 2.771931642122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.537205297317 -1.333300117739 2.771931642122 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.699245869392 -2.352805428584 4.346254924525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.699245869392 -2.352805428584 4.346254924525 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 1.537420879262 1.333917927714 2.771631175667 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 1.537420879262 1.333917927714 2.771631175667 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 1.537420879262 1.333917927714 2.771631175667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 1.537420879262 1.333917927714 2.771631175667 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 0.699699673949 2.353907104676 4.345769264908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 0.699699673949 2.353907104676 4.345769264908 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 2.083880319136 -2.582070861992 0.542616053979 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 2.083880319136 -2.582070861992 0.542616053979 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 2.083880319136 -2.582070861992 0.542616053979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 2.083880319136 -2.582070861992 0.542616053979 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 1.821518184664 -4.620994637455 0.451056933114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 1.821518184664 -4.620994637455 0.451056933114 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 2.084120610912 2.582140588600 0.542028349151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 2.084120610912 2.582140588600 0.542028349151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 2.084120610912 2.582140588600 0.542028349151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 2.084120610912 2.582140588600 0.542028349151 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.821762490064 4.621041717482 0.449923097434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.821762490064 4.621041717482 0.449923097434 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 3.935719565562 1.471504970273 -1.336930124229 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 3.935719565562 1.471504970273 -1.336930124229 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 3.935719565562 1.471504970273 -1.336930124229 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 3.935719565562 1.471504970273 -1.336930124229 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 3.557502261028 2.213451156012 -3.238058864601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 3.557502261028 2.213451156012 -3.238058864601 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 5.834986964893 2.154151419177 -0.849342987422 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 5.834986964893 2.154151419177 -0.849342987422 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 3.936097341755 -1.472025050912 -1.336089196100 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 3.936097341755 -1.472025050912 -1.336089196100 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 3.936097341755 -1.472025050912 -1.336089196100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 3.936097341755 -1.472025050912 -1.336089196100 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.835272066148 -2.153889371323 -0.847031852362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.835272066148 -2.153889371323 -0.847031852362 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.559079928035 -2.215148492662 -3.236987389883 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.559079928035 -2.215148492662 -3.236987389883 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1456095957 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.46D-01 2.06D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 3.36D-02 4.13D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 6.67D-04 3.34D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.63D-06 2.20D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-09 9.47D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.40D-12 2.80D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.23D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 388 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28603 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45311 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35120 -0.34584 Alpha occ. eigenvalues -- -0.32853 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11963 0.13058 0.13384 0.14564 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17518 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48731 0.50573 0.53040 Alpha virt. eigenvalues -- 0.53407 0.54681 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69179 0.72548 0.73815 0.74716 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81306 0.82472 0.83568 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85907 0.86660 0.88226 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95053 0.96228 0.97336 0.98562 1.01140 Alpha virt. eigenvalues -- 1.05344 1.07605 1.12048 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20298 1.25150 1.28999 Alpha virt. eigenvalues -- 1.31439 1.32930 1.39994 1.41503 1.44142 Alpha virt. eigenvalues -- 1.46299 1.48674 1.53316 1.56374 1.58417 Alpha virt. eigenvalues -- 1.62904 1.64397 1.67995 1.73239 1.74685 Alpha virt. eigenvalues -- 1.75982 1.79211 1.85800 1.87092 1.89377 Alpha virt. eigenvalues -- 1.89865 1.94418 1.96128 1.96312 1.98886 Alpha virt. eigenvalues -- 2.01307 2.01545 2.02325 2.05918 2.07780 Alpha virt. eigenvalues -- 2.09884 2.11359 2.18132 2.18384 2.23781 Alpha virt. eigenvalues -- 2.26188 2.27809 2.27959 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41459 2.44859 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55048 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69190 2.70148 2.75471 Alpha virt. eigenvalues -- 2.76769 2.80344 2.88862 2.89667 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01197 4.12423 4.12774 Alpha virt. eigenvalues -- 4.22315 4.28832 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28603 -10.23738 -10.23678 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 3 2PX 0.00012 0.00024 0.00093 0.00014 0.00000 4 2PY 0.00039 -0.00019 0.00000 0.00000 0.00006 5 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 6 3S -0.00122 -0.00248 -0.01346 0.00269 0.00000 7 3PX -0.00036 -0.00073 -0.00021 0.00125 0.00000 8 3PY -0.00106 0.00052 0.00000 0.00000 0.00003 9 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 10 4XX 0.00007 0.00013 -0.00874 0.00017 0.00000 11 4YY 0.00017 0.00034 -0.00875 0.00004 0.00000 12 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 13 4XY 0.00017 -0.00008 0.00000 0.00000 -0.00004 14 4XZ -0.00002 -0.00005 -0.00006 -0.00017 0.00000 15 4YZ -0.00005 0.00003 0.00000 0.00000 0.00006 16 2 C 1S -0.00001 0.00000 -0.00012 0.70124 0.70316 17 2S -0.00003 0.00029 -0.00037 0.03456 0.03566 18 2PX 0.00013 -0.00022 -0.00006 -0.00042 -0.00032 19 2PY 0.00002 -0.00015 -0.00013 -0.00028 0.00007 20 2PZ -0.00010 0.00020 0.00003 0.00052 0.00061 21 3S 0.00088 -0.00190 0.00100 -0.00725 -0.01891 22 3PX -0.00079 0.00081 -0.00084 -0.00005 -0.00001 23 3PY -0.00020 0.00065 0.00051 0.00056 -0.00447 24 3PZ 0.00071 -0.00076 0.00071 -0.00060 -0.00249 25 4XX -0.00005 0.00009 0.00012 -0.00637 -0.00612 26 4YY -0.00013 0.00005 -0.00003 -0.00642 -0.00590 27 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00608 28 4XY 0.00000 0.00008 -0.00004 0.00009 -0.00004 29 4XZ 0.00004 -0.00006 -0.00017 -0.00020 -0.00020 30 4YZ -0.00001 -0.00008 -0.00001 0.00008 0.00001 31 3 C 1S 0.00001 0.00000 -0.00012 0.70282 -0.70158 32 2S 0.00025 0.00015 -0.00037 0.03464 -0.03558 33 2PX -0.00026 -0.00003 -0.00006 -0.00042 0.00032 34 2PY 0.00013 0.00007 0.00013 0.00028 0.00007 35 2PZ 0.00022 0.00005 0.00003 0.00052 -0.00061 36 3S -0.00204 -0.00046 0.00100 -0.00729 0.01890 37 3PX 0.00112 -0.00014 -0.00084 -0.00005 0.00002 38 3PY -0.00064 -0.00023 -0.00051 -0.00055 -0.00447 39 3PZ -0.00103 0.00010 0.00071 -0.00060 0.00249 40 4XX 0.00010 0.00001 0.00012 -0.00639 0.00610 41 4YY 0.00012 -0.00007 -0.00003 -0.00643 0.00589 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00607 43 4XY -0.00006 -0.00005 0.00004 -0.00009 -0.00004 44 4XZ -0.00007 -0.00001 -0.00017 -0.00020 0.00020 45 4YZ 0.00006 0.00005 0.00001 -0.00008 0.00001 46 4 H 1S 0.00007 0.00015 -0.00017 -0.00001 0.00000 47 2S 0.00006 0.00012 0.00248 0.00023 0.00000 48 5 H 1S 0.00004 0.00011 0.00006 -0.00027 -0.00008 49 2S 0.00009 0.00004 0.00031 0.00163 0.00089 50 6 H 1S 0.00006 0.00009 0.00006 -0.00027 0.00008 51 2S -0.00003 0.00009 0.00031 0.00163 -0.00088 52 7 H 1S 0.00006 0.00012 -0.00010 -0.00021 0.00000 53 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 54 8 O 1S -0.31982 0.93978 -0.00006 -0.00003 -0.00013 55 2S -0.00822 0.02440 0.00005 0.00011 -0.00031 56 2PX -0.00005 0.00011 0.00010 -0.00010 -0.00007 57 2PY -0.00030 0.00082 0.00000 0.00004 -0.00003 58 2PZ 0.00010 -0.00029 -0.00005 0.00003 0.00003 59 3S -0.00449 0.01237 0.00094 -0.00008 0.00324 60 3PX -0.00016 0.00027 -0.00058 0.00043 0.00052 61 3PY -0.00004 0.00039 -0.00045 -0.00072 0.00023 62 3PZ 0.00015 -0.00016 0.00039 0.00015 -0.00001 63 4XX 0.00265 -0.00778 -0.00014 -0.00015 -0.00034 64 4YY 0.00264 -0.00786 -0.00049 -0.00001 -0.00036 65 4ZZ 0.00269 -0.00775 0.00005 -0.00005 -0.00033 66 4XY -0.00001 0.00003 0.00025 -0.00004 -0.00016 67 4XZ 0.00000 0.00003 0.00017 0.00030 0.00037 68 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 69 9 O 1S 0.93977 0.31983 -0.00006 -0.00003 0.00013 70 2S 0.02435 0.00837 0.00005 0.00011 0.00031 71 2PX 0.00012 0.00003 0.00010 -0.00010 0.00007 72 2PY -0.00084 -0.00026 0.00000 -0.00004 -0.00003 73 2PZ -0.00030 -0.00010 -0.00005 0.00003 -0.00003 74 3S 0.01254 0.00399 0.00094 -0.00008 -0.00324 75 3PX 0.00031 0.00004 -0.00058 0.00043 -0.00052 76 3PY -0.00033 -0.00021 0.00045 0.00072 0.00023 77 3PZ -0.00022 0.00002 0.00039 0.00015 0.00001 78 4XX -0.00778 -0.00264 -0.00014 -0.00015 0.00034 79 4YY -0.00783 -0.00270 -0.00049 -0.00001 0.00036 80 4ZZ -0.00778 -0.00260 0.00005 -0.00005 0.00033 81 4XY -0.00003 0.00000 -0.00025 0.00004 -0.00016 82 4XZ 0.00002 0.00002 0.00017 0.00030 -0.00037 83 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 84 10 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 85 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 86 2PX 0.00003 -0.00006 0.00004 0.00009 0.00005 87 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 88 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 89 3S 0.00082 -0.00051 0.00056 0.00021 0.00042 90 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 91 3PY 0.00024 -0.00015 -0.00012 0.00018 0.00110 92 3PZ -0.00025 0.00022 -0.00013 -0.00010 0.00054 93 4XX -0.00005 0.00007 -0.00003 -0.00015 -0.00015 94 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 95 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 96 4XY -0.00002 0.00000 0.00001 -0.00004 -0.00008 97 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 98 4YZ -0.00001 0.00001 0.00000 0.00004 -0.00001 99 11 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 100 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 101 12 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 102 2S 0.00008 -0.00002 -0.00003 -0.00021 0.00032 103 2PX -0.00007 -0.00002 0.00004 0.00009 -0.00005 104 2PY 0.00001 0.00000 0.00001 0.00005 0.00002 105 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 106 3S -0.00091 0.00034 0.00056 0.00021 -0.00042 107 3PX 0.00010 -0.00002 -0.00004 -0.00015 0.00041 108 3PY 0.00027 -0.00010 0.00012 -0.00018 0.00110 109 3PZ 0.00033 -0.00006 -0.00013 -0.00010 -0.00054 110 4XX 0.00009 0.00001 -0.00003 -0.00015 0.00015 111 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 112 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 113 4XY -0.00001 0.00001 -0.00001 0.00004 -0.00008 114 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 115 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 116 13 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 117 2S -0.00006 0.00000 -0.00005 -0.00014 0.00013 118 14 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 119 2S 0.00005 -0.00013 0.00008 -0.00040 -0.00093 120 2PX 0.00001 -0.00005 -0.00004 0.00006 0.00005 121 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 122 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 123 3S -0.00054 0.00089 -0.00054 0.00142 0.00418 124 3PX 0.00003 0.00014 0.00018 -0.00077 -0.00117 125 3PY -0.00024 0.00035 -0.00038 0.00027 0.00133 126 3PZ 0.00001 -0.00032 -0.00029 -0.00005 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C 1S 1.99262 136 2S 0.70375 137 2PX 0.60226 138 2PY 0.72573 139 2PZ 0.69718 140 3S 0.58678 141 3PX 0.33971 142 3PY 0.24543 143 3PZ 0.24618 144 4XX -0.01606 145 4YY 0.01166 146 4ZZ -0.00554 147 4XY 0.00345 148 4XZ 0.00783 149 4YZ 0.00693 150 17 H 1S 0.53316 151 2S 0.34211 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70887 155 2PY 0.68425 156 2PZ 0.71024 157 3S 0.58576 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30476 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00714 165 4XZ 0.00535 166 4YZ 0.00751 167 19 H 1S 0.53342 168 2S 0.33924 169 20 H 1S 0.52925 170 2S 0.32172 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70885 174 2PY 0.68425 175 2PZ 0.71025 176 3S 0.58576 177 3PX 0.31162 178 3PY 0.27242 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.53342 189 2S 0.33923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653347 -0.062503 -0.062496 0.370040 0.005511 0.005511 2 C -0.062503 4.925742 0.511388 0.005080 0.363415 -0.045547 3 C -0.062496 0.511388 4.925767 0.005084 -0.045544 0.363418 4 H 0.370040 0.005080 0.005084 0.603164 -0.000316 -0.000316 5 H 0.005511 0.363415 -0.045544 -0.000316 0.566933 -0.000243 6 H 0.005511 -0.045547 0.363418 -0.000316 -0.000243 0.566923 7 H 0.344942 0.005055 0.005050 -0.067674 0.000719 0.000719 8 O 0.265668 0.232676 -0.040889 -0.034097 -0.034867 0.002095 9 O 0.265657 -0.040891 0.232659 -0.034098 0.002096 -0.034860 10 C 0.002093 -0.014272 -0.027145 -0.000027 -0.000241 0.001156 11 H 0.000109 0.000047 0.000247 0.000088 -0.000105 0.000012 12 C 0.002092 -0.027138 -0.014281 -0.000028 0.001155 -0.000243 13 H 0.000109 0.000247 0.000047 0.000088 0.000012 -0.000105 14 C 0.001061 0.108690 -0.005097 0.000224 -0.025376 0.001566 15 H -0.000074 -0.008923 0.000944 0.000003 0.000007 -0.000045 16 C 0.001061 -0.005106 0.108694 0.000224 0.001566 -0.025391 17 H -0.000074 0.000945 -0.008928 0.000003 -0.000045 0.000007 18 C 0.000003 -0.008677 -0.016328 -0.000003 0.000177 -0.002071 19 H -0.000011 0.000464 -0.005293 -0.000001 -0.000511 0.007918 20 H 0.000000 0.000388 0.002107 0.000000 0.000014 -0.000275 21 C 0.000003 -0.016332 -0.008678 -0.000003 -0.002060 0.000178 22 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 23 H -0.000011 -0.005284 0.000464 -0.000001 0.007904 -0.000510 7 8 9 10 11 12 1 C 0.344942 0.265668 0.265657 0.002093 0.000109 0.002092 2 C 0.005055 0.232676 -0.040891 -0.014272 0.000047 -0.027138 3 C 0.005050 -0.040889 0.232659 -0.027145 0.000247 -0.014281 4 H -0.067674 -0.034097 -0.034098 -0.000027 0.000088 -0.000028 5 H 0.000719 -0.034867 0.002096 -0.000241 -0.000105 0.001155 6 H 0.000719 0.002095 -0.034860 0.001156 0.000012 -0.000243 7 H 0.685907 -0.050457 -0.050449 0.000173 0.000002 0.000173 8 O -0.050457 8.198852 -0.046000 0.001624 0.000454 0.002492 9 O -0.050449 -0.046000 8.198861 0.002497 -0.000013 0.001627 10 C 0.000173 0.001624 0.002497 4.863806 0.366955 0.513844 11 H 0.000002 0.000454 -0.000013 0.366955 0.612042 -0.050071 12 C 0.000173 0.002492 0.001627 0.513844 -0.050071 4.863729 13 H 0.000002 -0.000013 0.000455 -0.050074 -0.007056 0.366955 14 C -0.000104 -0.020443 -0.000064 0.567537 -0.049078 -0.040456 15 H 0.000000 0.000694 -0.000014 -0.038392 -0.007911 0.007059 16 C -0.000104 -0.000063 -0.020448 -0.040451 0.005862 0.567567 17 H 0.000000 -0.000014 0.000695 0.007059 -0.000146 -0.038389 18 C 0.000003 0.000171 0.000367 -0.030122 -0.000116 -0.024796 19 H 0.000001 -0.000004 0.000142 0.000900 0.000016 0.003488 20 H 0.000000 -0.000001 -0.000024 0.001825 -0.000002 -0.005801 21 C 0.000003 0.000367 0.000172 -0.024798 0.005622 -0.030113 22 H 0.000000 -0.000024 -0.000001 -0.005810 -0.000064 0.001829 23 H 0.000001 0.000142 -0.000004 0.003490 -0.000185 0.000899 13 14 15 16 17 18 1 C 0.000109 0.001061 -0.000074 0.001061 -0.000074 0.000003 2 C 0.000247 0.108690 -0.008923 -0.005106 0.000945 -0.008677 3 C 0.000047 -0.005097 0.000944 0.108694 -0.008928 -0.016328 4 H 0.000088 0.000224 0.000003 0.000224 0.000003 -0.000003 5 H 0.000012 -0.025376 0.000007 0.001566 -0.000045 0.000177 6 H -0.000105 0.001566 -0.000045 -0.025391 0.000007 -0.002071 7 H 0.000002 -0.000104 0.000000 -0.000104 0.000000 0.000003 8 O -0.000013 -0.020443 0.000694 -0.000063 -0.000014 0.000171 9 O 0.000455 -0.000064 -0.000014 -0.020448 0.000695 0.000367 10 C -0.050074 0.567537 -0.038392 -0.040451 0.007059 -0.030122 11 H -0.007056 -0.049078 -0.007911 0.005862 -0.000146 -0.000116 12 C 0.366955 -0.040456 0.007059 0.567567 -0.038389 -0.024796 13 H 0.612044 0.005863 -0.000146 -0.049077 -0.007911 0.005622 14 C 0.005863 4.996747 0.361730 -0.023076 0.000197 -0.035088 15 H -0.000146 0.361730 0.610154 0.000197 -0.000003 0.005215 16 C -0.049077 -0.023076 0.000197 4.996748 0.361726 0.371243 17 H -0.007911 0.000197 -0.000003 0.361726 0.610158 -0.053192 18 C 0.005622 -0.035088 0.005215 0.371243 -0.053192 5.075097 19 H -0.000185 0.001627 -0.000165 -0.037718 -0.001209 0.356906 20 H -0.000064 0.002208 -0.000109 -0.034283 -0.000544 0.368637 21 C -0.000116 0.371226 -0.053188 -0.035096 0.005215 0.329151 22 H -0.000002 -0.034294 -0.000541 0.002203 -0.000109 -0.035158 23 H 0.000016 -0.037700 -0.001214 0.001631 -0.000165 -0.028747 19 20 21 22 23 1 C -0.000011 0.000000 0.000003 0.000000 -0.000011 2 C 0.000464 0.000388 -0.016332 0.002106 -0.005284 3 C -0.005293 0.002107 -0.008678 0.000388 0.000464 4 H -0.000001 0.000000 -0.000003 0.000000 -0.000001 5 H -0.000511 0.000014 -0.002060 -0.000275 0.007904 6 H 0.007918 -0.000275 0.000178 0.000014 -0.000510 7 H 0.000001 0.000000 0.000003 0.000000 0.000001 8 O -0.000004 -0.000001 0.000367 -0.000024 0.000142 9 O 0.000142 -0.000024 0.000172 -0.000001 -0.000004 10 C 0.000900 0.001825 -0.024798 -0.005810 0.003490 11 H 0.000016 -0.000002 0.005622 -0.000064 -0.000185 12 C 0.003488 -0.005801 -0.030113 0.001829 0.000899 13 H -0.000185 -0.000064 -0.000116 -0.000002 0.000016 14 C 0.001627 0.002208 0.371226 -0.034294 -0.037700 15 H -0.000165 -0.000109 -0.053188 -0.000541 -0.001214 16 C -0.037718 -0.034283 -0.035096 0.002203 0.001631 17 H -0.001209 -0.000544 0.005215 -0.000109 -0.000165 18 C 0.356906 0.368637 0.329151 -0.035158 -0.028747 19 H 0.625269 -0.043452 -0.028744 0.004713 -0.011488 20 H -0.043452 0.601478 -0.035155 -0.010680 0.004710 21 C -0.028744 -0.035155 5.075082 0.368641 0.356919 22 H 0.004713 -0.010680 0.368641 0.601476 -0.043445 23 H -0.011488 0.004710 0.356919 -0.043445 0.625225 Mulliken charges: 1 1 C 0.207958 2 C 0.078430 3 C 0.078423 4 H 0.152565 5 H 0.160073 6 H 0.160087 7 H 0.126037 8 O -0.478365 9 O -0.478361 10 C -0.101626 11 H 0.123292 12 C -0.101593 13 H 0.123292 14 C -0.147900 15 H 0.124721 16 C -0.147911 17 H 0.124724 18 C -0.278294 19 H 0.127338 20 H 0.149022 21 C -0.278294 22 H 0.149030 23 H 0.127351 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486560 2 C 0.238503 3 C 0.238510 8 O -0.478365 9 O -0.478361 10 C 0.021665 12 C 0.021699 14 C -0.023178 16 C -0.023187 18 C -0.001933 21 C -0.001912 APT charges: 1 1 C -0.634821 2 C -0.367788 3 C -0.367706 4 H 0.466970 5 H 0.472028 6 H 0.472011 7 H 0.553703 8 O -0.293019 9 O -0.293031 10 C -0.457296 11 H 0.484389 12 C -0.457305 13 H 0.484407 14 C -0.547926 15 H 0.474809 16 C -0.547859 17 H 0.474776 18 C -0.928914 19 H 0.388598 20 H 0.582143 21 C -0.929012 22 H 0.582076 23 H 0.388766 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.385852 2 C 0.104240 3 C 0.104305 8 O -0.293019 9 O -0.293031 10 C 0.027094 12 C 0.027102 14 C -0.073117 16 C -0.073083 18 C 0.041827 21 C 0.041830 Electronic spatial extent (au): = 1485.1474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= 0.0002 Z= -1.0834 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5595 YY= -66.3035 ZZ= -62.1436 XY= -0.0005 XZ= -2.8265 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4427 YY= -2.3013 ZZ= 1.8586 XY= -0.0005 XZ= -2.8265 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7621 YYY= 0.0017 ZZZ= -0.9099 XYY= 4.0796 XXY= -0.0003 XXZ= 0.4525 XZZ= -11.0216 YZZ= -0.0008 YYZ= -2.8066 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8720 YYYY= -453.5215 ZZZZ= -374.8331 XXXY= 0.0008 XXXZ= -18.8505 YYYX= -0.0018 YYYZ= -0.0017 ZZZX= -10.3956 ZZZY= 0.0060 XXYY= -281.2172 XXZZ= -255.2255 YYZZ= -134.5019 XXYZ= -0.0052 YYXZ= -1.1885 ZZXY= -0.0004 N-N= 6.491456095957D+02 E-N=-2.463398806145D+03 KE= 4.958691593501D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168154 29.026243 2 O -19.168146 29.026376 3 O -10.286025 15.888300 4 O -10.237384 15.880866 5 O -10.236776 15.892191 6 O -10.185784 15.881676 7 O -10.185614 15.887769 8 O -10.184999 15.891253 9 O -10.184983 15.885165 10 O -10.169176 15.876564 11 O -10.168687 15.886139 12 O -1.102100 2.290494 13 O -1.006401 2.783788 14 O -0.830584 1.393774 15 O -0.761111 1.732909 16 O -0.735995 1.473517 17 O -0.729958 1.511905 18 O -0.641460 1.871415 19 O -0.607861 1.698012 20 O -0.606736 1.503869 21 O -0.585296 1.405911 22 O -0.528810 1.344144 23 O -0.500656 1.235474 24 O -0.494693 0.988646 25 O -0.470844 1.372439 26 O -0.453106 1.129870 27 O -0.451437 1.557992 28 O -0.439872 1.455855 29 O -0.408476 1.373790 30 O -0.397516 1.222846 31 O -0.388488 1.335530 32 O -0.379545 1.737576 33 O -0.362665 1.575529 34 O -0.351197 2.032751 35 O -0.345837 1.372204 36 O -0.328533 2.080421 37 O -0.322523 1.473786 38 O -0.317250 1.376117 39 O -0.274655 1.485571 40 O -0.196483 1.364478 41 O -0.190496 1.731428 42 V -0.004618 1.485964 43 V 0.015438 1.609538 44 V 0.080998 0.915242 45 V 0.109303 1.687775 46 V 0.112669 1.183872 47 V 0.119634 0.934036 48 V 0.130581 1.027783 49 V 0.133840 1.168749 50 V 0.145638 1.769780 51 V 0.154500 1.476214 52 V 0.169645 1.340261 53 V 0.171664 1.165504 54 V 0.175182 1.481005 55 V 0.180023 1.674242 56 V 0.197238 1.279918 57 V 0.202995 1.210175 58 V 0.212485 2.247417 59 V 0.242896 1.377255 60 V 0.243189 1.426401 61 V 0.247894 1.298351 62 V 0.305768 1.659860 63 V 0.317427 1.461578 64 V 0.328682 1.784206 65 V 0.375836 2.420625 66 V 0.435522 1.974838 67 V 0.470774 1.835997 68 V 0.482678 1.849610 69 V 0.487311 1.724038 70 V 0.505725 1.943286 71 V 0.530400 2.091619 72 V 0.534070 2.106295 73 V 0.546810 2.682661 74 V 0.570172 2.010626 75 V 0.573648 2.105025 76 V 0.582509 1.892902 77 V 0.582924 2.333272 78 V 0.605968 2.037489 79 V 0.626439 1.941506 80 V 0.646688 2.544751 81 V 0.651717 2.585813 82 V 0.680286 2.396518 83 V 0.691788 2.207583 84 V 0.725475 2.419948 85 V 0.738149 2.502934 86 V 0.747165 2.102328 87 V 0.763060 2.595269 88 V 0.804863 2.689975 89 V 0.813062 2.493511 90 V 0.824717 2.635902 91 V 0.835678 2.550336 92 V 0.847790 2.543582 93 V 0.849116 2.717473 94 V 0.859073 2.467726 95 V 0.866604 2.758915 96 V 0.882263 2.476969 97 V 0.888055 2.763398 98 V 0.891082 2.716570 99 V 0.897242 2.421033 100 V 0.904011 2.640617 101 V 0.919510 2.645812 102 V 0.950527 2.581715 103 V 0.962279 2.723167 104 V 0.973360 2.502933 105 V 0.985622 2.700916 106 V 1.011399 2.627503 107 V 1.053435 2.444172 108 V 1.076051 2.863613 109 V 1.120485 2.670044 110 V 1.129647 2.449088 111 V 1.140312 2.491399 112 V 1.148075 2.912487 113 V 1.199615 2.731824 114 V 1.202979 2.410052 115 V 1.251503 2.442973 116 V 1.289991 2.612999 117 V 1.314385 3.089448 118 V 1.329302 2.513700 119 V 1.399943 2.550915 120 V 1.415028 2.593833 121 V 1.441420 2.613702 122 V 1.462986 2.614780 123 V 1.486743 2.665503 124 V 1.533156 2.751317 125 V 1.563740 2.815731 126 V 1.584173 2.784678 127 V 1.629037 2.826507 128 V 1.643975 2.794603 129 V 1.679953 2.875328 130 V 1.732394 2.883717 131 V 1.746848 2.873352 132 V 1.759815 3.108699 133 V 1.792113 3.008169 134 V 1.858001 3.081176 135 V 1.870922 3.167592 136 V 1.893775 3.375238 137 V 1.898647 3.266159 138 V 1.944180 3.272877 139 V 1.961281 3.454011 140 V 1.963119 3.439476 141 V 1.988858 3.731628 142 V 2.013071 3.677926 143 V 2.015451 3.675987 144 V 2.023247 3.500419 145 V 2.059182 3.569019 146 V 2.077803 3.498257 147 V 2.098837 3.469876 148 V 2.113586 3.535426 149 V 2.181319 3.674291 150 V 2.183835 3.631805 151 V 2.237806 3.551420 152 V 2.261877 3.625953 153 V 2.278089 3.580516 154 V 2.279588 3.533922 155 V 2.316261 3.724361 156 V 2.318610 3.591517 157 V 2.372378 3.754092 158 V 2.414588 3.847200 159 V 2.448592 3.809268 160 V 2.459876 3.794998 161 V 2.464083 3.874523 162 V 2.482319 3.840181 163 V 2.510876 4.035338 164 V 2.550483 3.953289 165 V 2.590769 4.382907 166 V 2.633659 4.414780 167 V 2.648726 4.252930 168 V 2.674133 4.230562 169 V 2.691905 4.389560 170 V 2.701485 4.314926 171 V 2.754713 4.306657 172 V 2.767687 4.287800 173 V 2.803442 4.638382 174 V 2.888625 4.501815 175 V 2.896665 4.659944 176 V 2.943394 4.756899 177 V 3.132748 4.935567 178 V 3.137584 4.878527 179 V 4.011965 10.924043 180 V 4.124230 10.773974 181 V 4.127737 10.127386 182 V 4.223146 10.318017 183 V 4.288325 10.231743 184 V 4.360770 10.435606 185 V 4.379910 10.329616 186 V 4.448625 10.394569 187 V 4.509004 10.502708 188 V 4.603266 10.567519 189 V 4.870930 11.529553 Total kinetic energy from orbitals= 4.958691593501D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.477 0.002 176.002 16.888 -0.002 166.128 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 0.000009210 0.000008775 -0.000022751 2 6 -0.000025295 -0.000006171 0.000005173 3 6 -0.000009843 0.000003012 0.000015400 4 1 0.000004605 -0.000001691 -0.000001867 5 1 0.000001914 -0.000001515 0.000002991 6 1 -0.000004130 -0.000001917 -0.000002777 7 1 -0.000004280 0.000000448 0.000004583 8 8 0.000024597 -0.000002955 0.000004498 9 8 0.000005107 -0.000001703 0.000003626 10 6 -0.000001787 0.000001777 -0.000001809 11 1 0.000002332 -0.000000252 0.000001344 12 6 0.000002534 -0.000001014 0.000006073 13 1 0.000002233 0.000000223 0.000000628 14 6 0.000000968 0.000001269 -0.000000316 15 1 -0.000003438 0.000000393 -0.000004057 16 6 -0.000004763 -0.000000422 -0.000007587 17 1 0.000003727 0.000000392 0.000001552 18 6 0.000001886 0.000005432 0.000000175 19 1 -0.000000445 0.000001803 -0.000000787 20 1 -0.000000508 0.000001159 -0.000001371 21 6 -0.000002400 -0.000004731 0.000000809 22 1 -0.000001001 -0.000001649 -0.000003294 23 1 -0.000001222 -0.000000666 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025295 RMS 0.000006364 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024827 RMS 0.000003155 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 --- -0.02815 0.00047 0.00206 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04418 0.04942 0.05118 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13154 0.14698 0.17378 Eigenvalues --- 0.22024 0.23168 0.24435 0.26720 0.28154 Eigenvalues --- 0.29530 0.29696 0.31248 0.32495 0.32657 Eigenvalues --- 0.32770 0.33123 0.34545 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40529 Eigenvalues --- 0.42060 0.42958 0.43982 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D35 1 0.54422 0.54412 -0.16000 0.15994 0.14211 D20 D60 D57 D67 D78 1 -0.14208 0.12527 -0.12527 0.11899 -0.11898 RFO step: Lambda0=1.393162842D-10 Lambda=-2.91952015D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030128 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 0.00000 0.00000 -0.00003 -0.00003 2.06655 R2 2.08724 0.00000 0.00000 0.00002 0.00002 2.08725 R3 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R4 2.68445 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R5 2.61424 0.00001 0.00000 0.00001 0.00001 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63218 -0.00002 0.00000 -0.00005 -0.00005 2.63212 R8 4.34837 0.00000 0.00000 -0.00005 -0.00005 4.34833 R9 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R10 2.63211 -0.00001 0.00000 0.00001 0.00001 2.63212 R11 4.34824 0.00000 0.00000 0.00008 0.00008 4.34832 R12 4.42272 0.00000 0.00000 -0.00073 -0.00073 4.42199 R13 4.42136 0.00000 0.00000 0.00064 0.00064 4.42199 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R16 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R21 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R22 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.94353 0.00000 0.00000 0.00002 0.00002 2.94355 R26 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R27 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 A1 1.93002 0.00000 0.00000 0.00003 0.00003 1.93005 A2 1.91227 -0.00001 0.00000 -0.00006 -0.00006 1.91220 A3 1.91221 -0.00001 0.00000 -0.00001 -0.00001 1.91220 A4 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A5 1.91791 0.00000 0.00000 0.00003 0.00003 1.91795 A6 1.87263 0.00001 0.00000 -0.00003 -0.00003 1.87260 A7 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A8 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A9 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A10 2.03255 0.00000 0.00000 0.00009 0.00009 2.03264 A11 1.54622 0.00000 0.00000 -0.00017 -0.00017 1.54605 A12 1.78489 0.00000 0.00000 -0.00006 -0.00006 1.78483 A13 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A14 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A15 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A16 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A17 1.54592 0.00000 0.00000 0.00013 0.00013 1.54605 A18 1.78494 0.00000 0.00000 -0.00011 -0.00011 1.78483 A19 1.81541 0.00000 0.00000 -0.00001 -0.00001 1.81541 A20 1.81536 0.00000 0.00000 0.00004 0.00004 1.81541 A21 1.84736 -0.00001 0.00000 -0.00015 -0.00015 1.84721 A22 1.84735 -0.00001 0.00000 -0.00013 -0.00013 1.84721 A23 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A25 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A26 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A27 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A28 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A29 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A30 1.73635 0.00000 0.00000 -0.00009 -0.00009 1.73626 A31 1.64399 0.00000 0.00000 -0.00006 -0.00006 1.64393 A32 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A33 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A34 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A35 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A36 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A37 1.64388 0.00000 0.00000 0.00005 0.00005 1.64394 A38 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A39 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A40 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A41 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A42 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A43 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A44 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A45 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A46 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A47 1.77331 0.00000 0.00000 -0.00019 -0.00019 1.77312 A48 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A49 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A50 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A51 1.90561 0.00000 0.00000 0.00002 0.00002 1.90562 A52 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A53 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83825 A54 1.77291 0.00000 0.00000 0.00021 0.00021 1.77312 D1 -2.37512 0.00000 0.00000 -0.00093 -0.00093 -2.37604 D2 1.78418 0.00000 0.00000 -0.00094 -0.00094 1.78324 D3 -0.30046 -0.00001 0.00000 -0.00099 -0.00099 -0.30144 D4 2.37526 0.00000 0.00000 0.00078 0.00078 2.37604 D5 -1.78408 0.00000 0.00000 0.00083 0.00083 -1.78324 D6 0.30057 0.00001 0.00000 0.00088 0.00088 0.30144 D7 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D8 2.59229 0.00000 0.00000 0.00010 0.00010 2.59239 D9 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D10 -2.59225 0.00000 0.00000 -0.00015 -0.00015 -2.59240 D11 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D12 1.91825 0.00000 0.00000 -0.00031 -0.00031 1.91794 D13 1.77293 0.00000 0.00000 -0.00008 -0.00008 1.77285 D14 -1.91783 0.00000 0.00000 -0.00011 -0.00011 -1.91794 D15 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D16 1.28084 0.00000 0.00000 -0.00043 -0.00043 1.28041 D17 -2.44518 0.00000 0.00000 -0.00015 -0.00015 -2.44533 D18 -0.64728 0.00000 0.00000 -0.00029 -0.00029 -0.64757 D19 0.18646 0.00000 0.00000 0.00071 0.00071 0.18717 D20 -2.47221 0.00000 0.00000 0.00047 0.00047 -2.47174 D21 2.15999 0.00000 0.00000 0.00067 0.00067 2.16066 D22 0.99630 0.00000 0.00000 0.00022 0.00022 0.99651 D23 3.11045 0.00000 0.00000 0.00021 0.00021 3.11066 D24 -1.12723 0.00000 0.00000 0.00017 0.00017 -1.12706 D25 -3.04007 0.00000 0.00000 0.00020 0.00020 -3.03986 D26 -0.92591 0.00000 0.00000 0.00019 0.00019 -0.92572 D27 1.11959 0.00000 0.00000 0.00016 0.00016 1.11975 D28 -1.00170 0.00000 0.00000 0.00026 0.00026 -1.00145 D29 1.11245 0.00000 0.00000 0.00025 0.00025 1.11270 D30 -3.12522 0.00000 0.00000 0.00021 0.00021 -3.12502 D31 -1.28002 0.00000 0.00000 -0.00039 -0.00039 -1.28041 D32 2.44567 0.00000 0.00000 -0.00034 -0.00034 2.44533 D33 0.64786 0.00000 0.00000 -0.00029 -0.00029 0.64757 D34 -0.18674 0.00000 0.00000 -0.00043 -0.00043 -0.18717 D35 2.47222 0.00000 0.00000 -0.00048 -0.00048 2.47174 D36 -2.16028 0.00000 0.00000 -0.00038 -0.00038 -2.16066 D37 -0.99672 0.00000 0.00000 0.00021 0.00021 -0.99651 D38 -3.11085 0.00000 0.00000 0.00020 0.00020 -3.11065 D39 1.12688 0.00000 0.00000 0.00018 0.00018 1.12706 D40 3.03966 0.00000 0.00000 0.00021 0.00021 3.03987 D41 0.92553 0.00000 0.00000 0.00019 0.00019 0.92572 D42 -1.11992 0.00000 0.00000 0.00017 0.00017 -1.11975 D43 1.00130 0.00000 0.00000 0.00015 0.00015 1.00145 D44 -1.11283 0.00000 0.00000 0.00013 0.00013 -1.11270 D45 3.12491 0.00000 0.00000 0.00011 0.00011 3.12502 D46 0.34091 0.00000 0.00000 0.00059 0.00059 0.34150 D47 -0.34206 0.00000 0.00000 0.00057 0.00057 -0.34149 D48 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D49 -2.89291 0.00000 0.00000 -0.00008 -0.00008 -2.89298 D50 2.89303 0.00000 0.00000 -0.00004 -0.00004 2.89298 D51 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D52 1.73970 0.00000 0.00000 -0.00001 -0.00001 1.73970 D53 -0.09531 0.00000 0.00000 0.00011 0.00011 -0.09520 D54 -2.81011 0.00000 0.00000 -0.00007 -0.00007 -2.81018 D55 -1.15233 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D56 -2.98734 0.00000 0.00000 0.00010 0.00010 -2.98724 D57 0.58103 0.00000 0.00000 -0.00007 -0.00007 0.58096 D58 1.15235 0.00000 0.00000 0.00000 0.00000 1.15235 D59 2.98715 0.00000 0.00000 0.00009 0.00009 2.98724 D60 -0.58090 0.00000 0.00000 -0.00007 -0.00007 -0.58096 D61 -1.73966 0.00000 0.00000 -0.00003 -0.00003 -1.73970 D62 0.09514 0.00000 0.00000 0.00006 0.00006 0.09520 D63 2.81028 0.00000 0.00000 -0.00009 -0.00009 2.81018 D64 1.21310 0.00000 0.00000 0.00033 0.00033 1.21342 D65 -2.96157 0.00000 0.00000 0.00037 0.00037 -2.96120 D66 -0.96187 0.00000 0.00000 0.00034 0.00034 -0.96153 D67 -0.55085 0.00000 0.00000 0.00038 0.00038 -0.55047 D68 1.55768 0.00000 0.00000 0.00042 0.00042 1.55809 D69 -2.72581 0.00000 0.00000 0.00039 0.00039 -2.72542 D70 3.00514 0.00000 0.00000 0.00020 0.00020 3.00534 D71 -1.16952 0.00000 0.00000 0.00024 0.00024 -1.16928 D72 0.83018 0.00000 0.00000 0.00021 0.00021 0.83039 D73 0.96119 0.00000 0.00000 0.00034 0.00034 0.96153 D74 2.96086 0.00000 0.00000 0.00034 0.00034 2.96120 D75 -1.21374 0.00000 0.00000 0.00032 0.00032 -1.21342 D76 2.72505 0.00000 0.00000 0.00038 0.00038 2.72543 D77 -1.55847 0.00000 0.00000 0.00038 0.00038 -1.55809 D78 0.55011 0.00000 0.00000 0.00037 0.00037 0.55048 D79 -0.83062 0.00000 0.00000 0.00023 0.00023 -0.83039 D80 1.16905 0.00000 0.00000 0.00023 0.00023 1.16928 D81 -3.00555 0.00000 0.00000 0.00022 0.00022 -3.00534 D82 -0.61943 0.00000 0.00000 -0.00036 -0.00036 -0.61980 D83 -2.64922 0.00000 0.00000 -0.00034 -0.00034 -2.64956 D84 1.57406 0.00000 0.00000 -0.00035 -0.00035 1.57371 D85 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D86 -2.09679 0.00000 0.00000 -0.00053 -0.00053 -2.09732 D87 2.16783 0.00000 0.00000 -0.00052 -0.00052 2.16731 D88 -2.16682 0.00000 0.00000 -0.00050 -0.00050 -2.16732 D89 2.01910 0.00000 0.00000 -0.00055 -0.00055 2.01855 D90 0.00053 0.00000 0.00000 -0.00053 -0.00053 0.00000 D91 2.09784 0.00000 0.00000 -0.00052 -0.00052 2.09731 D92 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D93 -2.01800 0.00000 0.00000 -0.00055 -0.00055 -2.01855 D94 0.62016 0.00000 0.00000 -0.00037 -0.00037 0.61980 D95 -1.57337 0.00000 0.00000 -0.00035 -0.00035 -1.57371 D96 2.64991 0.00000 0.00000 -0.00035 -0.00035 2.64956 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-1.452794D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,14) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,16) 2.301 -DE/DX = 0.0 ! ! R12 R(5,23) 2.3404 -DE/DX = 0.0 ! ! R13 R(6,19) 2.3397 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0871 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4114 -DE/DX = 0.0 ! ! R16 R(10,14) 1.3828 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0871 -DE/DX = 0.0 ! ! R18 R(12,16) 1.3828 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0889 -DE/DX = 0.0 ! ! R20 R(14,21) 1.5146 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5146 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5576 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5819 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5648 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5615 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8885 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8884 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2938 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2446 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9517 -DE/DX = 0.0 ! ! A9 A(3,2,14) 107.051 -DE/DX = 0.0 ! ! A10 A(5,2,8) 116.4564 -DE/DX = 0.0 ! ! A11 A(5,2,14) 88.5918 -DE/DX = 0.0 ! ! A12 A(8,2,14) 102.2666 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2497 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.9524 -DE/DX = 0.0 ! ! A15 A(2,3,16) 107.05 -DE/DX = 0.0 ! ! A16 A(6,3,9) 116.4596 -DE/DX = 0.0 ! ! A17 A(6,3,16) 88.5748 -DE/DX = 0.0 ! ! A18 A(9,3,16) 102.2695 -DE/DX = 0.0 ! ! A19 A(2,5,23) 104.0155 -DE/DX = 0.0 ! ! A20 A(3,6,19) 104.0127 -DE/DX = 0.0 ! ! A21 A(1,8,2) 105.8458 -DE/DX = 0.0 ! ! A22 A(1,9,3) 105.8451 -DE/DX = 0.0 ! ! A23 A(11,10,12) 119.7623 -DE/DX = 0.0 ! ! A24 A(11,10,14) 120.1312 -DE/DX = 0.0 ! ! A25 A(12,10,14) 118.5406 -DE/DX = 0.0 ! ! A26 A(10,12,13) 119.7621 -DE/DX = 0.0 ! ! A27 A(10,12,16) 118.5418 -DE/DX = 0.0 ! ! A28 A(13,12,16) 120.1299 -DE/DX = 0.0 ! ! A29 A(2,14,10) 97.3175 -DE/DX = 0.0 ! ! A30 A(2,14,15) 99.4855 -DE/DX = 0.0 ! ! A31 A(2,14,21) 94.1937 -DE/DX = 0.0 ! ! A32 A(10,14,15) 118.9996 -DE/DX = 0.0 ! ! A33 A(10,14,21) 120.6654 -DE/DX = 0.0 ! ! A34 A(15,14,21) 115.9491 -DE/DX = 0.0 ! ! A35 A(3,16,12) 97.3154 -DE/DX = 0.0 ! ! A36 A(3,16,17) 99.4764 -DE/DX = 0.0 ! ! A37 A(3,16,18) 94.1876 -DE/DX = 0.0 ! ! A38 A(12,16,17) 119.0008 -DE/DX = 0.0 ! ! A39 A(12,16,18) 120.6717 -DE/DX = 0.0 ! ! A40 A(17,16,18) 115.9487 -DE/DX = 0.0 ! ! A41 A(16,18,19) 110.1641 -DE/DX = 0.0 ! ! A42 A(16,18,20) 108.06 -DE/DX = 0.0 ! ! A43 A(16,18,21) 112.8255 -DE/DX = 0.0 ! ! A44 A(19,18,20) 105.3232 -DE/DX = 0.0 ! ! A45 A(19,18,21) 110.9626 -DE/DX = 0.0 ! ! A46 A(20,18,21) 109.1837 -DE/DX = 0.0 ! ! A47 A(6,19,18) 101.6032 -DE/DX = 0.0 ! ! A48 A(14,21,18) 112.8256 -DE/DX = 0.0 ! ! A49 A(14,21,22) 108.0562 -DE/DX = 0.0 ! ! A50 A(14,21,23) 110.1662 -DE/DX = 0.0 ! ! A51 A(18,21,22) 109.1832 -DE/DX = 0.0 ! ! A52 A(18,21,23) 110.9625 -DE/DX = 0.0 ! ! A53 A(22,21,23) 105.3252 -DE/DX = 0.0 ! ! A54 A(5,23,21) 101.5804 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -136.0841 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 102.2262 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -17.215 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 136.0924 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -102.22 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 17.2213 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0077 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 148.5274 -DE/DX = 0.0 ! ! D9 D(5,2,3,16) -101.5753 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) -148.5247 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 0.0103 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) 109.9077 -DE/DX = 0.0 ! ! D13 D(14,2,3,6) 101.5812 -DE/DX = 0.0 ! ! D14 D(14,2,3,9) -109.8838 -DE/DX = 0.0 ! ! D15 D(14,2,3,16) 0.0135 -DE/DX = 0.0 ! ! D16 D(3,2,5,23) 73.3865 -DE/DX = 0.0 ! ! D17 D(8,2,5,23) -140.0982 -DE/DX = 0.0 ! ! D18 D(14,2,5,23) -37.0864 -DE/DX = 0.0 ! ! D19 D(3,2,8,1) 10.6834 -DE/DX = 0.0 ! ! D20 D(5,2,8,1) -141.6472 -DE/DX = 0.0 ! ! D21 D(14,2,8,1) 123.7582 -DE/DX = 0.0 ! ! D22 D(3,2,14,10) 57.0835 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) 178.2158 -DE/DX = 0.0 ! ! D24 D(3,2,14,21) -64.5853 -DE/DX = 0.0 ! ! D25 D(5,2,14,10) -174.1831 -DE/DX = 0.0 ! ! D26 D(5,2,14,15) -53.0509 -DE/DX = 0.0 ! ! D27 D(5,2,14,21) 64.148 -DE/DX = 0.0 ! ! D28 D(8,2,14,10) -57.3933 -DE/DX = 0.0 ! ! D29 D(8,2,14,15) 63.739 -DE/DX = 0.0 ! ! D30 D(8,2,14,21) -179.0621 -DE/DX = 0.0 ! ! D31 D(2,3,6,19) -73.3398 -DE/DX = 0.0 ! ! D32 D(9,3,6,19) 140.1264 -DE/DX = 0.0 ! ! D33 D(16,3,6,19) 37.1196 -DE/DX = 0.0 ! ! D34 D(2,3,9,1) -10.6995 -DE/DX = 0.0 ! ! D35 D(6,3,9,1) 141.6477 -DE/DX = 0.0 ! ! D36 D(16,3,9,1) -123.7748 -DE/DX = 0.0 ! ! D37 D(2,3,16,12) -57.108 -DE/DX = 0.0 ! ! D38 D(2,3,16,17) -178.2387 -DE/DX = 0.0 ! ! D39 D(2,3,16,18) 64.5657 -DE/DX = 0.0 ! ! D40 D(6,3,16,12) 174.1598 -DE/DX = 0.0 ! ! D41 D(6,3,16,17) 53.0291 -DE/DX = 0.0 ! ! D42 D(6,3,16,18) -64.1665 -DE/DX = 0.0 ! ! D43 D(9,3,16,12) 57.3704 -DE/DX = 0.0 ! ! D44 D(9,3,16,17) -63.7603 -DE/DX = 0.0 ! ! D45 D(9,3,16,18) 179.0442 -DE/DX = 0.0 ! ! D46 D(2,5,23,21) 19.5326 -DE/DX = 0.0 ! ! D47 D(3,6,19,18) -19.5988 -DE/DX = 0.0 ! ! D48 D(11,10,12,13) 0.0028 -DE/DX = 0.0 ! ! D49 D(11,10,12,16) -165.7513 -DE/DX = 0.0 ! ! D50 D(14,10,12,13) 165.7583 -DE/DX = 0.0 ! ! D51 D(14,10,12,16) 0.0043 -DE/DX = 0.0 ! ! D52 D(11,10,14,2) 99.6776 -DE/DX = 0.0 ! ! D53 D(11,10,14,15) -5.4607 -DE/DX = 0.0 ! ! D54 D(11,10,14,21) -161.0077 -DE/DX = 0.0 ! ! D55 D(12,10,14,2) -66.0239 -DE/DX = 0.0 ! ! D56 D(12,10,14,15) -171.1622 -DE/DX = 0.0 ! ! D57 D(12,10,14,21) 33.2908 -DE/DX = 0.0 ! ! D58 D(10,12,16,3) 66.0247 -DE/DX = 0.0 ! ! D59 D(10,12,16,17) 171.1513 -DE/DX = 0.0 ! ! D60 D(10,12,16,18) -33.2829 -DE/DX = 0.0 ! ! D61 D(13,12,16,3) -99.6754 -DE/DX = 0.0 ! ! D62 D(13,12,16,17) 5.4512 -DE/DX = 0.0 ! ! D63 D(13,12,16,18) 161.017 -DE/DX = 0.0 ! ! D64 D(2,14,21,18) 69.5052 -DE/DX = 0.0 ! ! D65 D(2,14,21,22) -169.6852 -DE/DX = 0.0 ! ! D66 D(2,14,21,23) -55.111 -DE/DX = 0.0 ! ! D67 D(10,14,21,18) -31.5613 -DE/DX = 0.0 ! ! D68 D(10,14,21,22) 89.2483 -DE/DX = 0.0 ! ! D69 D(10,14,21,23) -156.1776 -DE/DX = 0.0 ! ! D70 D(15,14,21,18) 172.182 -DE/DX = 0.0 ! ! D71 D(15,14,21,22) -67.0084 -DE/DX = 0.0 ! ! D72 D(15,14,21,23) 47.5657 -DE/DX = 0.0 ! ! D73 D(3,16,18,19) 55.0723 -DE/DX = 0.0 ! ! D74 D(3,16,18,20) 169.645 -DE/DX = 0.0 ! ! D75 D(3,16,18,21) -69.5423 -DE/DX = 0.0 ! ! D76 D(12,16,18,19) 156.1338 -DE/DX = 0.0 ! ! D77 D(12,16,18,20) -89.2935 -DE/DX = 0.0 ! ! D78 D(12,16,18,21) 31.5191 -DE/DX = 0.0 ! ! D79 D(17,16,18,19) -47.591 -DE/DX = 0.0 ! ! D80 D(17,16,18,20) 66.9817 -DE/DX = 0.0 ! ! D81 D(17,16,18,21) -172.2056 -DE/DX = 0.0 ! ! D82 D(16,18,19,6) -35.491 -DE/DX = 0.0 ! ! D83 D(20,18,19,6) -151.7894 -DE/DX = 0.0 ! ! D84 D(21,18,19,6) 90.1871 -DE/DX = 0.0 ! ! D85 D(16,18,21,14) 0.0275 -DE/DX = 0.0 ! ! D86 D(16,18,21,22) -120.1371 -DE/DX = 0.0 ! ! D87 D(16,18,21,23) 124.2074 -DE/DX = 0.0 ! ! D88 D(19,18,21,14) -124.1496 -DE/DX = 0.0 ! ! D89 D(19,18,21,22) 115.6858 -DE/DX = 0.0 ! ! D90 D(19,18,21,23) 0.0304 -DE/DX = 0.0 ! ! D91 D(20,18,21,14) 120.1971 -DE/DX = 0.0 ! ! D92 D(20,18,21,22) 0.0325 -DE/DX = 0.0 ! ! D93 D(20,18,21,23) -115.6229 -DE/DX = 0.0 ! ! D94 D(14,21,23,5) 35.5326 -DE/DX = 0.0 ! ! D95 D(18,21,23,5) -90.1472 -DE/DX = 0.0 ! ! D96 D(22,21,23,5) 151.8288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.312500 0.270833 0.000000 2 6 0 -1.480896 -0.420754 -1.097941 3 6 0 -1.480949 0.962641 -1.097861 4 1 0 -3.580015 0.270737 1.060359 5 1 0 -1.175677 -1.075182 -1.902925 6 1 0 -1.175694 1.617259 -1.902671 7 1 0 -4.220119 0.270946 -0.629436 8 8 0 -2.522478 -0.873211 -0.291390 9 8 0 -2.522391 1.414928 -0.291092 10 6 0 0.088259 -0.434652 1.258972 11 1 0 -0.355170 -0.974151 2.092068 12 6 0 0.088373 0.976779 1.258813 13 1 0 -0.354930 1.516534 2.091811 14 6 0 0.377547 -1.095473 0.079269 15 1 0 0.238711 -2.174425 0.030818 16 6 0 0.377674 1.637310 0.078958 17 1 0 0.238840 2.716250 0.030218 18 6 0 1.357498 1.049587 -0.915344 19 1 0 1.157354 1.442208 -1.921378 20 1 0 2.362547 1.410828 -0.657324 21 6 0 1.357698 -0.508062 -0.914899 22 1 0 2.362698 -0.868889 -0.656101 23 1 0 1.158189 -0.901306 -1.920811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244669 0.000000 3 C 2.244655 1.383395 0.000000 4 H 1.093584 3.089129 3.089130 0.000000 5 H 3.162103 1.081404 2.212248 4.046405 0.000000 6 H 3.162113 2.212292 1.081399 4.046409 2.692441 7 H 1.104519 2.863789 2.863724 1.806970 3.564051 8 O 1.420521 1.392887 2.259542 2.062578 2.109908 9 O 1.420549 2.259523 1.392854 2.062562 3.257651 10 C 3.694304 2.831515 3.157452 3.740756 3.464882 11 H 3.830474 3.427778 3.897972 3.607464 4.079633 12 C 3.694443 3.157530 2.831410 3.740982 3.975544 13 H 3.830752 3.898128 3.427641 3.607919 4.832032 14 C 3.935673 2.301061 3.012553 4.300159 2.518335 15 H 4.311767 2.703055 3.751310 4.649886 2.635942 16 C 3.935845 3.012474 2.300991 4.300462 3.701131 17 H 4.311959 3.751137 2.702847 4.650309 4.484736 18 C 4.822157 3.201831 2.845638 5.374853 3.450643 19 H 5.004339 3.333022 2.805139 5.718895 3.432292 20 H 5.825618 4.280291 3.894535 6.290015 4.500089 21 C 4.822289 2.845829 3.202243 5.374866 2.777735 22 H 5.825574 3.894774 4.280570 6.289739 3.757290 23 H 5.005046 2.805854 3.334156 5.719409 2.340402 6 7 8 9 10 6 H 0.000000 7 H 3.564016 0.000000 8 O 3.257682 2.074935 0.000000 9 O 2.109909 2.074958 2.288139 0.000000 10 C 3.975412 4.756687 3.067883 3.555157 0.000000 11 H 4.831832 4.888219 3.223086 4.010486 1.087077 12 C 3.464543 4.756762 3.555578 3.067616 1.411431 13 H 4.079177 4.888390 4.011084 3.222800 2.167294 14 C 3.701291 4.848494 2.932053 3.853430 1.382777 15 H 4.485063 5.128054 3.069388 4.539908 2.134902 16 C 2.517977 4.848554 3.853668 2.932025 2.401920 17 H 2.635289 5.128057 4.540103 3.069377 3.385365 18 C 2.777432 5.638957 4.375007 3.946733 2.922599 19 H 2.339681 5.653157 4.643187 4.024811 3.844502 20 H 3.756681 6.680689 5.405017 4.898649 3.500053 21 C 3.451197 5.639183 3.946880 4.375170 2.518448 22 H 4.500565 6.680824 4.898773 5.404919 3.004853 23 H 3.433731 5.654027 4.025309 4.644092 3.387261 11 12 13 14 15 11 H 0.000000 12 C 2.167296 0.000000 13 H 2.490685 1.087078 0.000000 14 C 2.145449 2.401910 3.377785 0.000000 15 H 2.458069 3.385360 4.268873 1.088926 0.000000 16 C 3.377780 1.382770 2.145431 2.732783 3.814571 17 H 4.268856 2.134911 2.458058 3.814561 4.890675 18 C 4.009149 2.518519 3.491909 2.559461 3.541350 19 H 4.922831 3.387176 4.289314 3.324231 4.211295 20 H 4.542386 3.005303 3.866988 3.280905 4.223536 21 C 3.491849 2.922493 4.009038 1.514635 2.218846 22 H 3.866564 3.499420 4.541670 2.129069 2.586040 23 H 4.289378 3.844700 4.923070 2.155788 2.505020 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 1.514632 2.218840 0.000000 19 H 2.155762 2.505110 1.098323 0.000000 20 H 2.129114 2.585918 1.098723 1.746799 0.000000 21 C 2.559457 3.541367 1.557649 2.203790 2.181331 22 H 3.280498 4.223154 2.181326 2.897404 2.279717 23 H 3.324583 4.211701 2.203786 2.343514 2.897040 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098319 1.746821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587305 -0.000067 0.207871 2 6 0 -0.755701 -0.691654 -0.890070 3 6 0 -0.755754 0.691741 -0.889990 4 1 0 -2.854820 -0.000163 1.268230 5 1 0 -0.450482 -1.346082 -1.695054 6 1 0 -0.450499 1.346359 -1.694800 7 1 0 -3.494924 0.000046 -0.421565 8 8 0 -1.797283 -1.144111 -0.083519 9 8 0 -1.797196 1.144028 -0.083221 10 6 0 0.813454 -0.705552 1.466843 11 1 0 0.370025 -1.245051 2.299939 12 6 0 0.813568 0.705879 1.466684 13 1 0 0.370265 1.245634 2.299682 14 6 0 1.102742 -1.366373 0.287140 15 1 0 0.963906 -2.445325 0.238689 16 6 0 1.102869 1.366410 0.286829 17 1 0 0.964035 2.445350 0.238089 18 6 0 2.082693 0.778687 -0.707473 19 1 0 1.882549 1.171308 -1.713507 20 1 0 3.087742 1.139928 -0.449453 21 6 0 2.082893 -0.778962 -0.707028 22 1 0 3.087893 -1.139789 -0.448230 23 1 0 1.883384 -1.172206 -1.712940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533796 0.9990727 0.9274531 1|1| IMPERIAL COLLEGE-CHWS-135|FTS|RB3LYP|6-31G(d)|C9H12O2|TTY115|23-O ct-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfp rint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-3.3 1249995,0.27083333,0.|C,-1.48089595,-0.42075367,-1.097941|C,-1.4809489 5,0.96264133,-1.097861|H,-3.58001495,0.27073733,1.060359|H,-1.17567695 ,-1.07518167,-1.902925|H,-1.17569395,1.61725933,-1.902671|H,-4.2201189 5,0.27094633,-0.629436|O,-2.52247795,-0.87321067,-0.29139|O,-2.5223909 5,1.41492833,-0.291092|C,0.08825905,-0.43465167,1.258972|H,-0.35516995 ,-0.97415067,2.092068|C,0.08837305,0.97677933,1.258813|H,-0.35492995,1 .51653433,2.091811|C,0.37754705,-1.09547267,0.079269|H,0.23871105,-2.1 7442467,0.030818|C,0.37767405,1.63731033,0.078958|H,0.23884005,2.71625 033,0.030218|C,1.35749805,1.04958733,-0.915344|H,1.15735405,1.44220833 ,-1.921378|H,2.36254705,1.41082833,-0.657324|C,1.35769805,-0.50806167, -0.914899|H,2.36269805,-0.86888867,-0.656101|H,1.15818905,-0.90130567, -1.920811||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.9 94e-009|RMSF=6.364e-006|Dipole=0.0503701,0.000094,-0.4262559|Polar=0., 0.,0.,0.,0.,0.|Quadrupole=0.3291344,-1.7109641,1.3818296,-0.0003874,-2 .1014643,-0.0006252|PG=C01 [X(C9H12O2)]||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 9 minutes 27.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 23 20:10:15 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=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: "H:\Year 3 TS Lab\Exercise 2\EndoTS_TS_631G_MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.31249995,0.27083333,0. C,0,-1.48089595,-0.42075367,-1.097941 C,0,-1.48094895,0.96264133,-1.097861 H,0,-3.58001495,0.27073733,1.060359 H,0,-1.17567695,-1.07518167,-1.902925 H,0,-1.17569395,1.61725933,-1.902671 H,0,-4.22011895,0.27094633,-0.629436 O,0,-2.52247795,-0.87321067,-0.29139 O,0,-2.52239095,1.41492833,-0.291092 C,0,0.08825905,-0.43465167,1.258972 H,0,-0.35516995,-0.97415067,2.092068 C,0,0.08837305,0.97677933,1.258813 H,0,-0.35492995,1.51653433,2.091811 C,0,0.37754705,-1.09547267,0.079269 H,0,0.23871105,-2.17442467,0.030818 C,0,0.37767405,1.63731033,0.078958 H,0,0.23884005,2.71625033,0.030218 C,0,1.35749805,1.04958733,-0.915344 H,0,1.15735405,1.44220833,-1.921378 H,0,2.36254705,1.41082833,-0.657324 C,0,1.35769805,-0.50806167,-0.914899 H,0,2.36269805,-0.86888867,-0.656101 H,0,1.15818905,-0.90130567,-1.920811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.1045 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4205 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3834 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.3011 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.301 calculate D2E/DX2 analytically ! ! R12 R(5,23) 2.3404 calculate D2E/DX2 analytically ! ! R13 R(6,19) 2.3397 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.4114 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.3828 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0871 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.3828 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(14,21) 1.5146 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0889 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.5146 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5576 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.5819 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 109.5648 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 109.5615 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.8885 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.8884 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.2938 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 127.2446 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 108.9517 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 107.051 calculate D2E/DX2 analytically ! ! A10 A(5,2,8) 116.4564 calculate D2E/DX2 analytically ! ! A11 A(5,2,14) 88.5918 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 102.2666 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 127.2497 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.9524 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 107.05 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 116.4596 calculate D2E/DX2 analytically ! ! A17 A(6,3,16) 88.5748 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 102.2695 calculate D2E/DX2 analytically ! ! A19 A(2,5,23) 104.0155 calculate D2E/DX2 analytically ! ! A20 A(3,6,19) 104.0127 calculate D2E/DX2 analytically ! ! A21 A(1,8,2) 105.8458 calculate D2E/DX2 analytically ! ! A22 A(1,9,3) 105.8451 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 119.7623 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 120.1312 calculate D2E/DX2 analytically ! ! A25 A(12,10,14) 118.5406 calculate D2E/DX2 analytically ! ! A26 A(10,12,13) 119.7621 calculate D2E/DX2 analytically ! ! A27 A(10,12,16) 118.5418 calculate D2E/DX2 analytically ! ! A28 A(13,12,16) 120.1299 calculate D2E/DX2 analytically ! ! A29 A(2,14,10) 97.3175 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 99.4855 calculate D2E/DX2 analytically ! ! A31 A(2,14,21) 94.1937 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 118.9996 calculate D2E/DX2 analytically ! ! A33 A(10,14,21) 120.6654 calculate D2E/DX2 analytically ! ! A34 A(15,14,21) 115.9491 calculate D2E/DX2 analytically ! ! A35 A(3,16,12) 97.3154 calculate D2E/DX2 analytically ! ! A36 A(3,16,17) 99.4764 calculate D2E/DX2 analytically ! ! A37 A(3,16,18) 94.1876 calculate D2E/DX2 analytically ! ! A38 A(12,16,17) 119.0008 calculate D2E/DX2 analytically ! ! A39 A(12,16,18) 120.6717 calculate D2E/DX2 analytically ! ! A40 A(17,16,18) 115.9487 calculate D2E/DX2 analytically ! ! A41 A(16,18,19) 110.1641 calculate D2E/DX2 analytically ! ! A42 A(16,18,20) 108.06 calculate D2E/DX2 analytically ! ! A43 A(16,18,21) 112.8255 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 105.3232 calculate D2E/DX2 analytically ! ! A45 A(19,18,21) 110.9626 calculate D2E/DX2 analytically ! ! A46 A(20,18,21) 109.1837 calculate D2E/DX2 analytically ! ! A47 A(6,19,18) 101.6032 calculate D2E/DX2 analytically ! ! A48 A(14,21,18) 112.8256 calculate D2E/DX2 analytically ! ! A49 A(14,21,22) 108.0562 calculate D2E/DX2 analytically ! ! A50 A(14,21,23) 110.1662 calculate D2E/DX2 analytically ! ! A51 A(18,21,22) 109.1832 calculate D2E/DX2 analytically ! ! A52 A(18,21,23) 110.9625 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 105.3252 calculate D2E/DX2 analytically ! ! A54 A(5,23,21) 101.5804 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,2) -136.0841 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,2) 102.2262 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,2) -17.215 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,3) 136.0924 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,3) -102.22 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,3) 17.2213 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0077 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,9) 148.5274 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,16) -101.5753 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,6) -148.5247 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,9) 0.0103 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,16) 109.9077 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,6) 101.5812 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,9) -109.8838 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,16) 0.0135 calculate D2E/DX2 analytically ! ! D16 D(3,2,5,23) 73.3865 calculate D2E/DX2 analytically ! ! D17 D(8,2,5,23) -140.0982 calculate D2E/DX2 analytically ! ! D18 D(14,2,5,23) -37.0864 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,1) 10.6834 calculate D2E/DX2 analytically ! ! D20 D(5,2,8,1) -141.6472 calculate D2E/DX2 analytically ! ! D21 D(14,2,8,1) 123.7582 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,10) 57.0835 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) 178.2158 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,21) -64.5853 calculate D2E/DX2 analytically ! ! D25 D(5,2,14,10) -174.1831 calculate D2E/DX2 analytically ! ! D26 D(5,2,14,15) -53.0509 calculate D2E/DX2 analytically ! ! D27 D(5,2,14,21) 64.148 calculate D2E/DX2 analytically ! ! D28 D(8,2,14,10) -57.3933 calculate D2E/DX2 analytically ! ! D29 D(8,2,14,15) 63.739 calculate D2E/DX2 analytically ! ! D30 D(8,2,14,21) -179.0621 calculate D2E/DX2 analytically ! ! D31 D(2,3,6,19) -73.3398 calculate D2E/DX2 analytically ! ! D32 D(9,3,6,19) 140.1264 calculate D2E/DX2 analytically ! ! D33 D(16,3,6,19) 37.1196 calculate D2E/DX2 analytically ! ! D34 D(2,3,9,1) -10.6995 calculate D2E/DX2 analytically ! ! D35 D(6,3,9,1) 141.6477 calculate D2E/DX2 analytically ! ! D36 D(16,3,9,1) -123.7748 calculate D2E/DX2 analytically ! ! D37 D(2,3,16,12) -57.108 calculate D2E/DX2 analytically ! ! D38 D(2,3,16,17) -178.2387 calculate D2E/DX2 analytically ! ! D39 D(2,3,16,18) 64.5657 calculate D2E/DX2 analytically ! ! D40 D(6,3,16,12) 174.1598 calculate D2E/DX2 analytically ! ! D41 D(6,3,16,17) 53.0291 calculate D2E/DX2 analytically ! ! D42 D(6,3,16,18) -64.1665 calculate D2E/DX2 analytically ! ! D43 D(9,3,16,12) 57.3704 calculate D2E/DX2 analytically ! ! D44 D(9,3,16,17) -63.7603 calculate D2E/DX2 analytically ! ! D45 D(9,3,16,18) 179.0442 calculate D2E/DX2 analytically ! ! D46 D(2,5,23,21) 19.5326 calculate D2E/DX2 analytically ! ! D47 D(3,6,19,18) -19.5988 calculate D2E/DX2 analytically ! ! D48 D(11,10,12,13) 0.0028 calculate D2E/DX2 analytically ! ! D49 D(11,10,12,16) -165.7513 calculate D2E/DX2 analytically ! ! D50 D(14,10,12,13) 165.7583 calculate D2E/DX2 analytically ! ! D51 D(14,10,12,16) 0.0043 calculate D2E/DX2 analytically ! ! D52 D(11,10,14,2) 99.6776 calculate D2E/DX2 analytically ! ! D53 D(11,10,14,15) -5.4607 calculate D2E/DX2 analytically ! ! D54 D(11,10,14,21) -161.0077 calculate D2E/DX2 analytically ! ! D55 D(12,10,14,2) -66.0239 calculate D2E/DX2 analytically ! ! D56 D(12,10,14,15) -171.1622 calculate D2E/DX2 analytically ! ! D57 D(12,10,14,21) 33.2908 calculate D2E/DX2 analytically ! ! D58 D(10,12,16,3) 66.0247 calculate D2E/DX2 analytically ! ! D59 D(10,12,16,17) 171.1513 calculate D2E/DX2 analytically ! ! D60 D(10,12,16,18) -33.2829 calculate D2E/DX2 analytically ! ! D61 D(13,12,16,3) -99.6754 calculate D2E/DX2 analytically ! ! D62 D(13,12,16,17) 5.4512 calculate D2E/DX2 analytically ! ! D63 D(13,12,16,18) 161.017 calculate D2E/DX2 analytically ! ! D64 D(2,14,21,18) 69.5052 calculate D2E/DX2 analytically ! ! D65 D(2,14,21,22) -169.6852 calculate D2E/DX2 analytically ! ! D66 D(2,14,21,23) -55.111 calculate D2E/DX2 analytically ! ! D67 D(10,14,21,18) -31.5613 calculate D2E/DX2 analytically ! ! D68 D(10,14,21,22) 89.2483 calculate D2E/DX2 analytically ! ! D69 D(10,14,21,23) -156.1776 calculate D2E/DX2 analytically ! ! D70 D(15,14,21,18) 172.182 calculate D2E/DX2 analytically ! ! D71 D(15,14,21,22) -67.0084 calculate D2E/DX2 analytically ! ! D72 D(15,14,21,23) 47.5657 calculate D2E/DX2 analytically ! ! D73 D(3,16,18,19) 55.0723 calculate D2E/DX2 analytically ! ! D74 D(3,16,18,20) 169.645 calculate D2E/DX2 analytically ! ! D75 D(3,16,18,21) -69.5423 calculate D2E/DX2 analytically ! ! D76 D(12,16,18,19) 156.1338 calculate D2E/DX2 analytically ! ! D77 D(12,16,18,20) -89.2935 calculate D2E/DX2 analytically ! ! D78 D(12,16,18,21) 31.5191 calculate D2E/DX2 analytically ! ! D79 D(17,16,18,19) -47.591 calculate D2E/DX2 analytically ! ! D80 D(17,16,18,20) 66.9817 calculate D2E/DX2 analytically ! ! D81 D(17,16,18,21) -172.2056 calculate D2E/DX2 analytically ! ! D82 D(16,18,19,6) -35.491 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,6) -151.7894 calculate D2E/DX2 analytically ! ! D84 D(21,18,19,6) 90.1871 calculate D2E/DX2 analytically ! ! D85 D(16,18,21,14) 0.0275 calculate D2E/DX2 analytically ! ! D86 D(16,18,21,22) -120.1371 calculate D2E/DX2 analytically ! ! D87 D(16,18,21,23) 124.2074 calculate D2E/DX2 analytically ! ! D88 D(19,18,21,14) -124.1496 calculate D2E/DX2 analytically ! ! D89 D(19,18,21,22) 115.6858 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,23) 0.0304 calculate D2E/DX2 analytically ! ! D91 D(20,18,21,14) 120.1971 calculate D2E/DX2 analytically ! ! D92 D(20,18,21,22) 0.0325 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,23) -115.6229 calculate D2E/DX2 analytically ! ! D94 D(14,21,23,5) 35.5326 calculate D2E/DX2 analytically ! ! D95 D(18,21,23,5) -90.1472 calculate D2E/DX2 analytically ! ! D96 D(22,21,23,5) 151.8288 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 -3.312500 0.270833 0.000000 2 6 0 -1.480896 -0.420754 -1.097941 3 6 0 -1.480949 0.962641 -1.097861 4 1 0 -3.580015 0.270737 1.060359 5 1 0 -1.175677 -1.075182 -1.902925 6 1 0 -1.175694 1.617259 -1.902671 7 1 0 -4.220119 0.270946 -0.629436 8 8 0 -2.522478 -0.873211 -0.291390 9 8 0 -2.522391 1.414928 -0.291092 10 6 0 0.088259 -0.434652 1.258972 11 1 0 -0.355170 -0.974151 2.092068 12 6 0 0.088373 0.976779 1.258813 13 1 0 -0.354930 1.516534 2.091811 14 6 0 0.377547 -1.095473 0.079269 15 1 0 0.238711 -2.174425 0.030818 16 6 0 0.377674 1.637310 0.078958 17 1 0 0.238840 2.716250 0.030218 18 6 0 1.357498 1.049587 -0.915344 19 1 0 1.157354 1.442208 -1.921378 20 1 0 2.362547 1.410828 -0.657324 21 6 0 1.357698 -0.508062 -0.914899 22 1 0 2.362698 -0.868889 -0.656101 23 1 0 1.158189 -0.901306 -1.920811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.244669 0.000000 3 C 2.244655 1.383395 0.000000 4 H 1.093584 3.089129 3.089130 0.000000 5 H 3.162103 1.081404 2.212248 4.046405 0.000000 6 H 3.162113 2.212292 1.081399 4.046409 2.692441 7 H 1.104519 2.863789 2.863724 1.806970 3.564051 8 O 1.420521 1.392887 2.259542 2.062578 2.109908 9 O 1.420549 2.259523 1.392854 2.062562 3.257651 10 C 3.694304 2.831515 3.157452 3.740756 3.464882 11 H 3.830474 3.427778 3.897972 3.607464 4.079633 12 C 3.694443 3.157530 2.831410 3.740982 3.975544 13 H 3.830752 3.898128 3.427641 3.607919 4.832032 14 C 3.935673 2.301061 3.012553 4.300159 2.518335 15 H 4.311767 2.703055 3.751310 4.649886 2.635942 16 C 3.935845 3.012474 2.300991 4.300462 3.701131 17 H 4.311959 3.751137 2.702847 4.650309 4.484736 18 C 4.822157 3.201831 2.845638 5.374853 3.450643 19 H 5.004339 3.333022 2.805139 5.718895 3.432292 20 H 5.825618 4.280291 3.894535 6.290015 4.500089 21 C 4.822289 2.845829 3.202243 5.374866 2.777735 22 H 5.825574 3.894774 4.280570 6.289739 3.757290 23 H 5.005046 2.805854 3.334156 5.719409 2.340402 6 7 8 9 10 6 H 0.000000 7 H 3.564016 0.000000 8 O 3.257682 2.074935 0.000000 9 O 2.109909 2.074958 2.288139 0.000000 10 C 3.975412 4.756687 3.067883 3.555157 0.000000 11 H 4.831832 4.888219 3.223086 4.010486 1.087077 12 C 3.464543 4.756762 3.555578 3.067616 1.411431 13 H 4.079177 4.888390 4.011084 3.222800 2.167294 14 C 3.701291 4.848494 2.932053 3.853430 1.382777 15 H 4.485063 5.128054 3.069388 4.539908 2.134902 16 C 2.517977 4.848554 3.853668 2.932025 2.401920 17 H 2.635289 5.128057 4.540103 3.069377 3.385365 18 C 2.777432 5.638957 4.375007 3.946733 2.922599 19 H 2.339681 5.653157 4.643187 4.024811 3.844502 20 H 3.756681 6.680689 5.405017 4.898649 3.500053 21 C 3.451197 5.639183 3.946880 4.375170 2.518448 22 H 4.500565 6.680824 4.898773 5.404919 3.004853 23 H 3.433731 5.654027 4.025309 4.644092 3.387261 11 12 13 14 15 11 H 0.000000 12 C 2.167296 0.000000 13 H 2.490685 1.087078 0.000000 14 C 2.145449 2.401910 3.377785 0.000000 15 H 2.458069 3.385360 4.268873 1.088926 0.000000 16 C 3.377780 1.382770 2.145431 2.732783 3.814571 17 H 4.268856 2.134911 2.458058 3.814561 4.890675 18 C 4.009149 2.518519 3.491909 2.559461 3.541350 19 H 4.922831 3.387176 4.289314 3.324231 4.211295 20 H 4.542386 3.005303 3.866988 3.280905 4.223536 21 C 3.491849 2.922493 4.009038 1.514635 2.218846 22 H 3.866564 3.499420 4.541670 2.129069 2.586040 23 H 4.289378 3.844700 4.923070 2.155788 2.505020 16 17 18 19 20 16 C 0.000000 17 H 1.088927 0.000000 18 C 1.514632 2.218840 0.000000 19 H 2.155762 2.505110 1.098323 0.000000 20 H 2.129114 2.585918 1.098723 1.746799 0.000000 21 C 2.559457 3.541367 1.557649 2.203790 2.181331 22 H 3.280498 4.223154 2.181326 2.897404 2.279717 23 H 3.324583 4.211701 2.203786 2.343514 2.897040 21 22 23 21 C 0.000000 22 H 1.098725 0.000000 23 H 1.098319 1.746821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587305 -0.000067 0.207871 2 6 0 -0.755701 -0.691654 -0.890070 3 6 0 -0.755754 0.691741 -0.889990 4 1 0 -2.854820 -0.000163 1.268230 5 1 0 -0.450482 -1.346082 -1.695054 6 1 0 -0.450499 1.346359 -1.694800 7 1 0 -3.494924 0.000046 -0.421565 8 8 0 -1.797283 -1.144111 -0.083519 9 8 0 -1.797196 1.144028 -0.083221 10 6 0 0.813454 -0.705552 1.466843 11 1 0 0.370025 -1.245051 2.299939 12 6 0 0.813568 0.705879 1.466684 13 1 0 0.370265 1.245634 2.299682 14 6 0 1.102742 -1.366373 0.287140 15 1 0 0.963906 -2.445325 0.238689 16 6 0 1.102869 1.366410 0.286829 17 1 0 0.964035 2.445350 0.238089 18 6 0 2.082693 0.778687 -0.707473 19 1 0 1.882549 1.171308 -1.713507 20 1 0 3.087742 1.139928 -0.449453 21 6 0 2.082893 -0.778962 -0.707028 22 1 0 3.087893 -1.139789 -0.448230 23 1 0 1.883384 -1.172206 -1.712940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533796 0.9990727 0.9274531 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.889297780071 -0.000126307835 0.392819353151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.889297780071 -0.000126307835 0.392819353151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.889297780071 -0.000126307835 0.392819353151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.889297780071 -0.000126307835 0.392819353151 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.428067911223 -1.307036533662 -1.681988446916 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.428067911223 -1.307036533662 -1.681988446916 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.428067911223 -1.307036533662 -1.681988446916 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.428067911223 -1.307036533662 -1.681988446916 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428167916584 1.307201149947 -1.681837268825 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.428167916584 1.307201149947 -1.681837268825 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.428167916584 1.307201149947 -1.681837268825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428167916584 1.307201149947 -1.681837268825 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -5.394827866521 -0.000307692514 2.396607465691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -5.394827866521 -0.000307692514 2.396607465691 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -0.851287661687 -2.543726260476 -3.203187748271 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -0.851287661687 -2.543726260476 -3.203187748271 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -0.851319494852 2.544249858479 -3.202707757833 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -0.851319494852 2.544249858479 -3.202707757833 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -6.604449123062 0.000087329711 -0.796642305028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -6.604449123062 0.000087329711 -0.796642305028 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 -3.396372685266 -2.162056237538 -0.157827944711 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 -3.396372685266 -2.162056237538 -0.157827944711 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 -3.396372685266 -2.162056237538 -0.157827944711 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 -3.396372685266 -2.162056237538 -0.157827944711 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 -3.396208030788 2.161899826427 -0.157264806323 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 -3.396208030788 2.161899826427 -0.157264806323 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 -3.396208030788 2.161899826427 -0.157264806323 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 -3.396208030788 2.161899826427 -0.157264806323 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 1.537205297317 -1.333300117739 2.771931642122 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 1.537205297317 -1.333300117739 2.771931642122 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 1.537205297317 -1.333300117739 2.771931642122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 1.537205297317 -1.333300117739 2.771931642122 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 0.699245869392 -2.352805428584 4.346254924525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 0.699245869392 -2.352805428584 4.346254924525 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 1.537420879262 1.333917927714 2.771631175667 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 1.537420879262 1.333917927714 2.771631175667 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 1.537420879262 1.333917927714 2.771631175667 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 1.537420879262 1.333917927714 2.771631175667 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 0.699699673949 2.353907104676 4.345769264908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 0.699699673949 2.353907104676 4.345769264908 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 2.083880319136 -2.582070861992 0.542616053979 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 2.083880319136 -2.582070861992 0.542616053979 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 2.083880319136 -2.582070861992 0.542616053979 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 2.083880319136 -2.582070861992 0.542616053979 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 1.821518184664 -4.620994637455 0.451056933114 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 1.821518184664 -4.620994637455 0.451056933114 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 2.084120610912 2.582140588600 0.542028349151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 2.084120610912 2.582140588600 0.542028349151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 2.084120610912 2.582140588600 0.542028349151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 2.084120610912 2.582140588600 0.542028349151 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 1.821762490064 4.621041717482 0.449923097434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 1.821762490064 4.621041717482 0.449923097434 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 3.935719565562 1.471504970273 -1.336930124229 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 3.935719565562 1.471504970273 -1.336930124229 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 3.935719565562 1.471504970273 -1.336930124229 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 3.935719565562 1.471504970273 -1.336930124229 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 57 S 3 bf 167 - 167 3.557502261028 2.213451156012 -3.238058864601 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 58 S 1 bf 168 - 168 3.557502261028 2.213451156012 -3.238058864601 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 59 S 3 bf 169 - 169 5.834986964893 2.154151419177 -0.849342987422 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 60 S 1 bf 170 - 170 5.834986964893 2.154151419177 -0.849342987422 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 3.936097341755 -1.472025050912 -1.336089196100 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 3.936097341755 -1.472025050912 -1.336089196100 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 3.936097341755 -1.472025050912 -1.336089196100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 3.936097341755 -1.472025050912 -1.336089196100 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 5.835272066148 -2.153889371323 -0.847031852362 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 5.835272066148 -2.153889371323 -0.847031852362 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.559079928035 -2.215148492662 -3.236987389883 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.559079928035 -2.215148492662 -3.236987389883 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1456095957 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Year 3 TS Lab\Exercise 2\EndoTS_TS_631G_MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586527 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.88D-13 9.98D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.38D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 407 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28603 -10.23738 -10.23678 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10210 -1.00640 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50066 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45311 -0.45144 -0.43987 -0.40848 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36267 -0.35120 -0.34584 Alpha occ. eigenvalues -- -0.32853 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11963 0.13058 0.13384 0.14564 0.15450 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17518 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21249 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48731 0.50573 0.53040 Alpha virt. eigenvalues -- 0.53407 0.54681 0.57017 0.57365 0.58251 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68029 0.69179 0.72548 0.73815 0.74716 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81306 0.82472 0.83568 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85907 0.86660 0.88226 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90401 0.91951 Alpha virt. eigenvalues -- 0.95053 0.96228 0.97336 0.98562 1.01140 Alpha virt. eigenvalues -- 1.05344 1.07605 1.12048 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19962 1.20298 1.25150 1.28999 Alpha virt. eigenvalues -- 1.31439 1.32930 1.39994 1.41503 1.44142 Alpha virt. eigenvalues -- 1.46299 1.48674 1.53316 1.56374 1.58417 Alpha virt. eigenvalues -- 1.62904 1.64397 1.67995 1.73239 1.74685 Alpha virt. eigenvalues -- 1.75982 1.79211 1.85800 1.87092 1.89377 Alpha virt. eigenvalues -- 1.89865 1.94418 1.96128 1.96312 1.98886 Alpha virt. eigenvalues -- 2.01307 2.01545 2.02325 2.05918 2.07780 Alpha virt. eigenvalues -- 2.09884 2.11359 2.18132 2.18384 2.23781 Alpha virt. eigenvalues -- 2.26188 2.27809 2.27959 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41459 2.44859 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55048 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64873 2.67413 2.69190 2.70148 2.75471 Alpha virt. eigenvalues -- 2.76769 2.80344 2.88863 2.89667 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01197 4.12423 4.12774 Alpha virt. eigenvalues -- 4.22315 4.28832 4.36077 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60327 4.87093 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28603 -10.23738 -10.23678 1 1 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 2 2S 0.00016 0.00033 0.04865 -0.00053 0.00000 3 2PX 0.00012 0.00024 0.00093 0.00014 0.00000 4 2PY 0.00039 -0.00019 0.00000 0.00000 0.00006 5 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 6 3S -0.00122 -0.00248 -0.01346 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0.00000 0.00000 176 3S -0.00138 0.00379 -0.00065 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 178 3PY -0.00137 0.00190 -0.00137 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 181 4YY -0.00001 -0.00003 -0.00002 0.00000 0.00000 182 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 -0.00014 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00001 0.00003 0.00000 0.00006 0.00000 187 2S -0.00008 -0.00005 0.00021 0.00029 0.00000 188 23 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 189 2S 0.00024 -0.00015 -0.00007 0.00002 0.00000 166 167 168 169 170 166 4YZ 0.00095 167 19 H 1S 0.00199 0.21677 168 2S 0.00044 0.11804 0.17242 169 20 H 1S 0.00010 -0.00052 -0.00875 0.21519 170 2S 0.00003 -0.00805 -0.02613 0.11332 0.15965 171 21 C 1S 0.00000 0.00000 0.00010 0.00000 0.00014 172 2S 0.00000 -0.00011 -0.00182 -0.00013 -0.00231 173 2PX 0.00000 -0.00001 -0.00019 -0.00014 -0.00158 174 2PY 0.00000 -0.00033 -0.00489 -0.00033 -0.00474 175 2PZ 0.00109 -0.00012 -0.00167 -0.00001 -0.00023 176 3S 0.00000 -0.00129 -0.00248 -0.00222 -0.00950 177 3PX 0.00000 -0.00003 -0.00029 -0.00148 -0.00415 178 3PY 0.00000 -0.00262 -0.00791 -0.00193 -0.00662 179 3PZ 0.00071 -0.00133 -0.00418 -0.00002 -0.00039 180 4XX 0.00000 0.00000 0.00024 -0.00001 -0.00008 181 4YY 0.00000 0.00002 -0.00015 0.00003 -0.00005 182 4ZZ 0.00000 0.00000 -0.00007 0.00000 0.00021 183 4XY 0.00000 0.00000 0.00002 0.00006 0.00029 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ -0.00015 0.00006 0.00030 0.00001 0.00003 186 22 H 1S 0.00001 0.00000 0.00043 -0.00005 -0.00190 187 2S 0.00003 0.00037 0.00391 -0.00190 -0.00682 188 23 H 1S 0.00006 -0.00004 -0.00166 0.00000 0.00037 189 2S 0.00030 -0.00166 -0.00813 0.00043 0.00391 171 172 173 174 175 171 21 C 1S 2.05093 172 2S -0.01173 0.30675 173 2PX 0.00000 0.00000 0.39945 174 2PY 0.00000 0.00000 0.00000 0.38112 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.40015 176 3S -0.03468 0.23023 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10534 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.09958 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.10200 180 4XX -0.00136 -0.00117 0.00000 0.00000 0.00000 181 4YY -0.00123 -0.00373 0.00000 0.00000 0.00000 182 4ZZ -0.00136 -0.00110 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00167 0.02754 0.08142 0.00961 0.00597 187 2S -0.00062 0.01033 0.05294 0.00574 0.00402 188 23 H 1S -0.00165 0.02726 0.00376 0.01180 0.08206 189 2S -0.00051 0.00973 0.00276 0.00737 0.05512 176 177 178 179 180 176 3S 0.31661 177 3PX 0.00000 0.08895 178 3PY 0.00000 0.00000 0.08740 179 3PZ 0.00000 0.00000 0.00000 0.08364 180 4XX 0.00038 0.00000 0.00000 0.00000 0.00161 181 4YY -0.00323 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00091 0.00000 0.00000 0.00000 -0.00022 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03249 0.05357 0.00701 0.00303 0.00518 187 2S 0.00684 0.05340 0.00608 0.00315 0.00547 188 23 H 1S 0.02945 0.00215 0.00758 0.05194 -0.00099 189 2S -0.00241 0.00259 0.00719 0.05288 -0.00306 181 182 183 184 185 181 4YY 0.00123 182 4ZZ -0.00010 0.00156 183 4XY 0.00000 0.00000 0.00089 184 4XZ 0.00000 0.00000 0.00000 0.00065 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 186 22 H 1S -0.00087 -0.00094 0.00172 0.00078 0.00010 187 2S -0.00159 -0.00261 0.00038 0.00015 0.00003 188 23 H 1S -0.00081 0.00520 0.00006 0.00045 0.00199 189 2S -0.00121 0.00568 0.00002 0.00008 0.00044 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11332 0.15965 188 23 H 1S -0.00052 -0.00805 0.21677 189 2S -0.00875 -0.02613 0.11803 0.17239 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71161 3 2PX 0.67638 4 2PY 0.53362 5 2PZ 0.77476 6 3S 0.44898 7 3PX 0.18886 8 3PY 0.10121 9 3PZ 0.28838 10 4XX 0.00763 11 4YY 0.00402 12 4ZZ 0.01051 13 4XY 0.02512 14 4XZ 0.01630 15 4YZ 0.01271 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60642 19 2PY 0.75456 20 2PZ 0.64394 21 3S 0.48907 22 3PX 0.27368 23 3PY 0.17607 24 3PZ 0.24784 25 4XX -0.00673 26 4YY 0.00491 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60642 34 2PY 0.75459 35 2PZ 0.64391 36 3S 0.48906 37 3PX 0.27367 38 3PY 0.17607 39 3PZ 0.24784 40 4XX -0.00673 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.54105 47 2S 0.30639 48 5 H 1S 0.52886 49 2S 0.31107 50 6 H 1S 0.52886 51 2S 0.31105 52 7 H 1S 0.54065 53 2S 0.33331 54 8 O 1S 1.99235 55 2S 0.89848 56 2PX 0.90464 57 2PY 0.96621 58 2PZ 1.04404 59 3S 1.01129 60 3PX 0.48636 61 3PY 0.56109 62 3PZ 0.60067 63 4XX 0.00299 64 4YY -0.00141 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89848 71 2PX 0.90466 72 2PY 0.96622 73 2PZ 1.04400 74 3S 1.01130 75 3PX 0.48637 76 3PY 0.56110 77 3PZ 0.60064 78 4XX 0.00298 79 4YY -0.00141 80 4ZZ -0.00756 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00584 84 10 C 1S 1.99196 85 2S 0.70787 86 2PX 0.60699 87 2PY 0.74878 88 2PZ 0.72127 89 3S 0.49777 90 3PX 0.40281 91 3PY 0.20002 92 3PZ 0.21535 93 4XX -0.01974 94 4YY 0.00166 95 4ZZ 0.00312 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 H 1S 0.53326 100 2S 0.34345 101 12 C 1S 1.99196 102 2S 0.70787 103 2PX 0.60697 104 2PY 0.74878 105 2PZ 0.72128 106 3S 0.49775 107 3PX 0.40281 108 3PY 0.20002 109 3PZ 0.21533 110 4XX -0.01975 111 4YY 0.00166 112 4ZZ 0.00312 113 4XY 0.00646 114 4XZ 0.00532 115 4YZ 0.01200 116 13 H 1S 0.53326 117 2S 0.34345 118 14 C 1S 1.99262 119 2S 0.70375 120 2PX 0.60228 121 2PY 0.72574 122 2PZ 0.69714 123 3S 0.58679 124 3PX 0.33966 125 3PY 0.24543 126 3PZ 0.24622 127 4XX -0.01606 128 4YY 0.01166 129 4ZZ -0.00554 130 4XY 0.00345 131 4XZ 0.00783 132 4YZ 0.00693 133 15 H 1S 0.53316 134 2S 0.34212 135 16 C 1S 1.99262 136 2S 0.70375 137 2PX 0.60226 138 2PY 0.72573 139 2PZ 0.69718 140 3S 0.58678 141 3PX 0.33971 142 3PY 0.24543 143 3PZ 0.24618 144 4XX -0.01606 145 4YY 0.01166 146 4ZZ -0.00554 147 4XY 0.00345 148 4XZ 0.00783 149 4YZ 0.00693 150 17 H 1S 0.53316 151 2S 0.34211 152 18 C 1S 1.99218 153 2S 0.68146 154 2PX 0.70887 155 2PY 0.68425 156 2PZ 0.71024 157 3S 0.58576 158 3PX 0.31162 159 3PY 0.27242 160 3PZ 0.30476 161 4XX 0.00442 162 4YY -0.00230 163 4ZZ 0.00462 164 4XY 0.00714 165 4XZ 0.00535 166 4YZ 0.00751 167 19 H 1S 0.53342 168 2S 0.33924 169 20 H 1S 0.52925 170 2S 0.32172 171 21 C 1S 1.99218 172 2S 0.68146 173 2PX 0.70885 174 2PY 0.68425 175 2PZ 0.71025 176 3S 0.58576 177 3PX 0.31162 178 3PY 0.27242 179 3PZ 0.30475 180 4XX 0.00442 181 4YY -0.00230 182 4ZZ 0.00462 183 4XY 0.00713 184 4XZ 0.00536 185 4YZ 0.00752 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.53342 189 2S 0.33923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.653346 -0.062503 -0.062496 0.370040 0.005511 0.005511 2 C -0.062503 4.925741 0.511388 0.005080 0.363415 -0.045547 3 C -0.062496 0.511388 4.925767 0.005084 -0.045544 0.363418 4 H 0.370040 0.005080 0.005084 0.603164 -0.000316 -0.000316 5 H 0.005511 0.363415 -0.045544 -0.000316 0.566934 -0.000243 6 H 0.005511 -0.045547 0.363418 -0.000316 -0.000243 0.566923 7 H 0.344942 0.005055 0.005050 -0.067674 0.000719 0.000719 8 O 0.265668 0.232676 -0.040889 -0.034097 -0.034867 0.002095 9 O 0.265657 -0.040891 0.232659 -0.034098 0.002096 -0.034860 10 C 0.002093 -0.014272 -0.027145 -0.000027 -0.000241 0.001156 11 H 0.000109 0.000047 0.000247 0.000088 -0.000105 0.000012 12 C 0.002092 -0.027138 -0.014281 -0.000028 0.001155 -0.000243 13 H 0.000109 0.000247 0.000047 0.000088 0.000012 -0.000105 14 C 0.001061 0.108690 -0.005097 0.000224 -0.025376 0.001566 15 H -0.000074 -0.008923 0.000944 0.000003 0.000007 -0.000045 16 C 0.001061 -0.005106 0.108694 0.000224 0.001566 -0.025391 17 H -0.000074 0.000945 -0.008928 0.000003 -0.000045 0.000007 18 C 0.000003 -0.008677 -0.016328 -0.000003 0.000177 -0.002071 19 H -0.000011 0.000464 -0.005293 -0.000001 -0.000511 0.007918 20 H 0.000000 0.000388 0.002107 0.000000 0.000014 -0.000275 21 C 0.000003 -0.016332 -0.008678 -0.000003 -0.002060 0.000178 22 H 0.000000 0.002106 0.000388 0.000000 -0.000275 0.000014 23 H -0.000011 -0.005284 0.000464 -0.000001 0.007904 -0.000510 7 8 9 10 11 12 1 C 0.344942 0.265668 0.265657 0.002093 0.000109 0.002092 2 C 0.005055 0.232676 -0.040891 -0.014272 0.000047 -0.027138 3 C 0.005050 -0.040889 0.232659 -0.027145 0.000247 -0.014281 4 H -0.067674 -0.034097 -0.034098 -0.000027 0.000088 -0.000028 5 H 0.000719 -0.034867 0.002096 -0.000241 -0.000105 0.001155 6 H 0.000719 0.002095 -0.034860 0.001156 0.000012 -0.000243 7 H 0.685907 -0.050457 -0.050449 0.000173 0.000002 0.000173 8 O -0.050457 8.198852 -0.046000 0.001624 0.000454 0.002492 9 O -0.050449 -0.046000 8.198862 0.002497 -0.000013 0.001627 10 C 0.000173 0.001624 0.002497 4.863806 0.366955 0.513844 11 H 0.000002 0.000454 -0.000013 0.366955 0.612042 -0.050071 12 C 0.000173 0.002492 0.001627 0.513844 -0.050071 4.863729 13 H 0.000002 -0.000013 0.000455 -0.050074 -0.007056 0.366955 14 C -0.000104 -0.020443 -0.000064 0.567537 -0.049078 -0.040456 15 H 0.000000 0.000694 -0.000014 -0.038392 -0.007911 0.007059 16 C -0.000104 -0.000063 -0.020448 -0.040451 0.005862 0.567567 17 H 0.000000 -0.000014 0.000695 0.007059 -0.000146 -0.038389 18 C 0.000003 0.000171 0.000367 -0.030122 -0.000116 -0.024796 19 H 0.000001 -0.000004 0.000142 0.000900 0.000016 0.003488 20 H 0.000000 -0.000001 -0.000024 0.001825 -0.000002 -0.005801 21 C 0.000003 0.000367 0.000172 -0.024798 0.005622 -0.030113 22 H 0.000000 -0.000024 -0.000001 -0.005810 -0.000064 0.001829 23 H 0.000001 0.000142 -0.000004 0.003490 -0.000185 0.000899 13 14 15 16 17 18 1 C 0.000109 0.001061 -0.000074 0.001061 -0.000074 0.000003 2 C 0.000247 0.108690 -0.008923 -0.005106 0.000945 -0.008677 3 C 0.000047 -0.005097 0.000944 0.108694 -0.008928 -0.016328 4 H 0.000088 0.000224 0.000003 0.000224 0.000003 -0.000003 5 H 0.000012 -0.025376 0.000007 0.001566 -0.000045 0.000177 6 H -0.000105 0.001566 -0.000045 -0.025391 0.000007 -0.002071 7 H 0.000002 -0.000104 0.000000 -0.000104 0.000000 0.000003 8 O -0.000013 -0.020443 0.000694 -0.000063 -0.000014 0.000171 9 O 0.000455 -0.000064 -0.000014 -0.020448 0.000695 0.000367 10 C -0.050074 0.567537 -0.038392 -0.040451 0.007059 -0.030122 11 H -0.007056 -0.049078 -0.007911 0.005862 -0.000146 -0.000116 12 C 0.366955 -0.040456 0.007059 0.567567 -0.038389 -0.024796 13 H 0.612044 0.005863 -0.000146 -0.049077 -0.007911 0.005622 14 C 0.005863 4.996747 0.361730 -0.023076 0.000197 -0.035088 15 H -0.000146 0.361730 0.610154 0.000197 -0.000003 0.005215 16 C -0.049077 -0.023076 0.000197 4.996748 0.361726 0.371243 17 H -0.007911 0.000197 -0.000003 0.361726 0.610158 -0.053192 18 C 0.005622 -0.035088 0.005215 0.371243 -0.053192 5.075097 19 H -0.000185 0.001627 -0.000165 -0.037718 -0.001209 0.356906 20 H -0.000064 0.002208 -0.000109 -0.034283 -0.000544 0.368637 21 C -0.000116 0.371226 -0.053188 -0.035096 0.005215 0.329151 22 H -0.000002 -0.034294 -0.000541 0.002203 -0.000109 -0.035158 23 H 0.000016 -0.037700 -0.001214 0.001631 -0.000165 -0.028747 19 20 21 22 23 1 C -0.000011 0.000000 0.000003 0.000000 -0.000011 2 C 0.000464 0.000388 -0.016332 0.002106 -0.005284 3 C -0.005293 0.002107 -0.008678 0.000388 0.000464 4 H -0.000001 0.000000 -0.000003 0.000000 -0.000001 5 H -0.000511 0.000014 -0.002060 -0.000275 0.007904 6 H 0.007918 -0.000275 0.000178 0.000014 -0.000510 7 H 0.000001 0.000000 0.000003 0.000000 0.000001 8 O -0.000004 -0.000001 0.000367 -0.000024 0.000142 9 O 0.000142 -0.000024 0.000172 -0.000001 -0.000004 10 C 0.000900 0.001825 -0.024798 -0.005810 0.003490 11 H 0.000016 -0.000002 0.005622 -0.000064 -0.000185 12 C 0.003488 -0.005801 -0.030113 0.001829 0.000899 13 H -0.000185 -0.000064 -0.000116 -0.000002 0.000016 14 C 0.001627 0.002208 0.371226 -0.034294 -0.037700 15 H -0.000165 -0.000109 -0.053188 -0.000541 -0.001214 16 C -0.037718 -0.034283 -0.035096 0.002203 0.001631 17 H -0.001209 -0.000544 0.005215 -0.000109 -0.000165 18 C 0.356906 0.368637 0.329151 -0.035158 -0.028747 19 H 0.625269 -0.043452 -0.028744 0.004713 -0.011488 20 H -0.043452 0.601478 -0.035155 -0.010680 0.004710 21 C -0.028744 -0.035155 5.075082 0.368641 0.356919 22 H 0.004713 -0.010680 0.368641 0.601476 -0.043445 23 H -0.011488 0.004710 0.356919 -0.043445 0.625225 Mulliken charges: 1 1 C 0.207958 2 C 0.078430 3 C 0.078423 4 H 0.152565 5 H 0.160073 6 H 0.160087 7 H 0.126037 8 O -0.478365 9 O -0.478361 10 C -0.101626 11 H 0.123292 12 C -0.101593 13 H 0.123292 14 C -0.147900 15 H 0.124721 16 C -0.147912 17 H 0.124724 18 C -0.278294 19 H 0.127338 20 H 0.149022 21 C -0.278294 22 H 0.149030 23 H 0.127351 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.486560 2 C 0.238503 3 C 0.238510 8 O -0.478365 9 O -0.478361 10 C 0.021665 12 C 0.021699 14 C -0.023179 16 C -0.023187 18 C -0.001933 21 C -0.001912 APT charges: 1 1 C 0.812928 2 C 0.311615 3 C 0.311582 4 H -0.052798 5 H 0.010296 6 H 0.010296 7 H -0.128385 8 O -0.647169 9 O -0.647153 10 C -0.068110 11 H 0.007980 12 C -0.068035 13 H 0.007982 14 C 0.096420 15 H -0.023351 16 C 0.096358 17 H -0.023351 18 C 0.094289 19 H -0.045920 20 H -0.051917 21 C 0.094278 22 H -0.051925 23 H -0.045907 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.631744 2 C 0.321911 3 C 0.321878 8 O -0.647169 9 O -0.647153 10 C -0.060130 12 C -0.060054 14 C 0.073069 16 C 0.073007 18 C -0.003549 21 C -0.003554 Electronic spatial extent (au): = 1485.1474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= 0.0002 Z= -1.0834 Tot= 1.0910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5595 YY= -66.3035 ZZ= -62.1436 XY= -0.0005 XZ= -2.8265 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4427 YY= -2.3013 ZZ= 1.8586 XY= -0.0005 XZ= -2.8265 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7621 YYY= 0.0017 ZZZ= -0.9099 XYY= 4.0796 XXY= -0.0003 XXZ= 0.4525 XZZ= -11.0216 YZZ= -0.0008 YYZ= -2.8066 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8720 YYYY= -453.5215 ZZZZ= -374.8331 XXXY= 0.0008 XXXZ= -18.8505 YYYX= -0.0018 YYYZ= -0.0017 ZZZX= -10.3956 ZZZY= 0.0060 XXYY= -281.2172 XXZZ= -255.2255 YYZZ= -134.5019 XXYZ= -0.0052 YYXZ= -1.1885 ZZXY= -0.0004 N-N= 6.491456095957D+02 E-N=-2.463398807090D+03 KE= 4.958691597069D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168154 29.026243 2 O -19.168146 29.026376 3 O -10.286025 15.888300 4 O -10.237384 15.880866 5 O -10.236776 15.892191 6 O -10.185784 15.881676 7 O -10.185614 15.887769 8 O -10.184999 15.891253 9 O -10.184983 15.885165 10 O -10.169176 15.876564 11 O -10.168687 15.886139 12 O -1.102100 2.290494 13 O -1.006401 2.783788 14 O -0.830584 1.393774 15 O -0.761111 1.732909 16 O -0.735995 1.473517 17 O -0.729958 1.511905 18 O -0.641460 1.871415 19 O -0.607861 1.698006 20 O -0.606736 1.503874 21 O -0.585296 1.405911 22 O -0.528810 1.344144 23 O -0.500656 1.235474 24 O -0.494693 0.988646 25 O -0.470844 1.372439 26 O -0.453106 1.129869 27 O -0.451437 1.557992 28 O -0.439872 1.455856 29 O -0.408476 1.373790 30 O -0.397516 1.222846 31 O -0.388488 1.335529 32 O -0.379545 1.737577 33 O -0.362665 1.575528 34 O -0.351197 2.032752 35 O -0.345837 1.372204 36 O -0.328533 2.080420 37 O -0.322523 1.473787 38 O -0.317250 1.376117 39 O -0.274655 1.485571 40 O -0.196483 1.364478 41 O -0.190496 1.731428 42 V -0.004618 1.485964 43 V 0.015438 1.609538 44 V 0.080998 0.915242 45 V 0.109303 1.687775 46 V 0.112669 1.183871 47 V 0.119634 0.934036 48 V 0.130581 1.027783 49 V 0.133840 1.168749 50 V 0.145638 1.769780 51 V 0.154500 1.476214 52 V 0.169645 1.340261 53 V 0.171664 1.165504 54 V 0.175182 1.481004 55 V 0.180023 1.674243 56 V 0.197238 1.279918 57 V 0.202995 1.210175 58 V 0.212485 2.247417 59 V 0.242896 1.377255 60 V 0.243189 1.426401 61 V 0.247894 1.298351 62 V 0.305768 1.659860 63 V 0.317427 1.461578 64 V 0.328682 1.784206 65 V 0.375836 2.420625 66 V 0.435522 1.974838 67 V 0.470774 1.835997 68 V 0.482678 1.849611 69 V 0.487311 1.724038 70 V 0.505725 1.943286 71 V 0.530400 2.091617 72 V 0.534070 2.106297 73 V 0.546810 2.682661 74 V 0.570172 2.010626 75 V 0.573648 2.105025 76 V 0.582509 1.892902 77 V 0.582924 2.333272 78 V 0.605968 2.037489 79 V 0.626439 1.941506 80 V 0.646688 2.544751 81 V 0.651717 2.585813 82 V 0.680286 2.396518 83 V 0.691788 2.207583 84 V 0.725475 2.419948 85 V 0.738149 2.502934 86 V 0.747165 2.102328 87 V 0.763060 2.595269 88 V 0.804863 2.689975 89 V 0.813062 2.493511 90 V 0.824717 2.635902 91 V 0.835678 2.550336 92 V 0.847790 2.543582 93 V 0.849116 2.717473 94 V 0.859073 2.467726 95 V 0.866604 2.758915 96 V 0.882263 2.476969 97 V 0.888055 2.763398 98 V 0.891082 2.716570 99 V 0.897242 2.421033 100 V 0.904011 2.640616 101 V 0.919510 2.645812 102 V 0.950527 2.581715 103 V 0.962279 2.723167 104 V 0.973360 2.502933 105 V 0.985622 2.700917 106 V 1.011399 2.627503 107 V 1.053435 2.444172 108 V 1.076051 2.863613 109 V 1.120485 2.670044 110 V 1.129647 2.449088 111 V 1.140312 2.491399 112 V 1.148075 2.912487 113 V 1.199615 2.731824 114 V 1.202979 2.410052 115 V 1.251503 2.442973 116 V 1.289991 2.612999 117 V 1.314385 3.089448 118 V 1.329303 2.513700 119 V 1.399943 2.550915 120 V 1.415028 2.593833 121 V 1.441420 2.613702 122 V 1.462986 2.614780 123 V 1.486743 2.665503 124 V 1.533156 2.751318 125 V 1.563740 2.815731 126 V 1.584173 2.784678 127 V 1.629037 2.826507 128 V 1.643975 2.794603 129 V 1.679953 2.875328 130 V 1.732394 2.883717 131 V 1.746848 2.873352 132 V 1.759815 3.108699 133 V 1.792113 3.008168 134 V 1.858001 3.081176 135 V 1.870922 3.167592 136 V 1.893775 3.375238 137 V 1.898647 3.266159 138 V 1.944180 3.272877 139 V 1.961281 3.454011 140 V 1.963119 3.439476 141 V 1.988858 3.731628 142 V 2.013071 3.677926 143 V 2.015451 3.675987 144 V 2.023247 3.500419 145 V 2.059182 3.569019 146 V 2.077803 3.498257 147 V 2.098837 3.469876 148 V 2.113586 3.535426 149 V 2.181319 3.674291 150 V 2.183835 3.631805 151 V 2.237806 3.551420 152 V 2.261877 3.625953 153 V 2.278089 3.580516 154 V 2.279588 3.533922 155 V 2.316261 3.724361 156 V 2.318610 3.591517 157 V 2.372378 3.754092 158 V 2.414588 3.847200 159 V 2.448592 3.809268 160 V 2.459876 3.794998 161 V 2.464083 3.874523 162 V 2.482319 3.840181 163 V 2.510876 4.035338 164 V 2.550483 3.953289 165 V 2.590769 4.382907 166 V 2.633659 4.414780 167 V 2.648726 4.252930 168 V 2.674133 4.230562 169 V 2.691905 4.389560 170 V 2.701485 4.314926 171 V 2.754713 4.306657 172 V 2.767687 4.287800 173 V 2.803442 4.638382 174 V 2.888625 4.501815 175 V 2.896666 4.659944 176 V 2.943394 4.756899 177 V 3.132748 4.935566 178 V 3.137584 4.878528 179 V 4.011965 10.924043 180 V 4.124230 10.773974 181 V 4.127737 10.127386 182 V 4.223146 10.318017 183 V 4.288325 10.231743 184 V 4.360770 10.435606 185 V 4.379910 10.329616 186 V 4.448625 10.394569 187 V 4.509004 10.502708 188 V 4.603266 10.567519 189 V 4.870930 11.529553 Total kinetic energy from orbitals= 4.958691597069D+02 Exact polarizability: 113.355 0.000 96.187 1.767 -0.001 95.221 Approx polarizability: 162.477 0.002 176.002 16.888 -0.002 166.128 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 --- -520.9482 -6.4222 -4.4414 -4.3763 -0.0007 0.0006 Low frequencies --- 0.0009 65.8848 110.8652 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1883893 6.7598454 5.4761126 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 -- -520.9482 65.8743 110.8644 Red. masses -- 7.0578 3.4200 2.2854 Frc consts -- 1.1285 0.0087 0.0166 IR Inten -- 0.5122 0.3403 1.2942 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.11 0.00 0.13 0.00 0.24 2 6 0.28 -0.10 0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 3 6 0.28 0.10 0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 4 1 0.03 0.00 -0.01 0.00 0.26 0.00 0.55 0.00 0.35 5 1 -0.21 0.16 -0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 6 1 -0.21 -0.16 -0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 7 1 0.01 0.00 0.01 0.00 0.03 0.00 -0.13 0.00 0.62 8 8 0.01 0.00 -0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 9 8 0.01 0.00 -0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 10 6 -0.01 0.06 0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 11 1 0.20 0.00 0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.03 12 6 -0.01 -0.06 0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 13 1 0.20 0.00 0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.03 14 6 -0.28 0.09 -0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 15 1 -0.13 0.06 -0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 16 6 -0.28 -0.09 -0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 17 1 -0.13 -0.06 -0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 18 6 0.00 0.00 -0.01 0.02 0.07 0.11 0.02 0.00 0.04 19 1 0.11 -0.01 -0.03 0.20 0.21 0.13 0.06 0.00 0.03 20 1 -0.06 0.02 0.15 -0.01 0.01 0.33 0.01 0.00 0.08 21 6 0.00 0.00 -0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 22 1 -0.06 -0.02 0.15 0.01 0.00 -0.33 0.01 0.00 0.08 23 1 0.11 0.01 -0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 4 5 6 A A A Frequencies -- 131.8319 162.6128 167.4842 Red. masses -- 4.4010 2.6032 4.6668 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0285 0.0363 1.0765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.00 0.00 0.01 0.00 0.06 0.00 -0.01 2 6 -0.07 0.05 -0.07 0.04 0.04 0.03 -0.03 0.00 -0.05 3 6 0.07 0.05 0.07 -0.04 0.04 -0.03 -0.03 0.00 -0.05 4 1 0.00 0.00 0.00 0.00 0.09 0.00 -0.20 0.00 -0.08 5 1 0.00 0.04 -0.03 -0.01 0.04 0.01 -0.13 -0.02 -0.07 6 1 0.00 0.04 0.03 0.00 0.04 -0.01 -0.13 0.02 -0.07 7 1 0.00 0.17 0.00 0.00 -0.11 0.00 0.23 0.00 -0.25 8 8 -0.06 0.05 -0.10 0.09 0.05 0.12 0.14 0.02 0.20 9 8 0.06 0.05 0.10 -0.09 0.05 -0.12 0.14 -0.02 0.20 10 6 0.08 -0.04 0.04 -0.04 -0.09 -0.03 -0.22 0.00 -0.13 11 1 0.13 -0.04 0.07 -0.09 -0.10 -0.07 -0.37 0.00 -0.21 12 6 -0.08 -0.04 -0.04 0.03 -0.09 0.03 -0.22 0.00 -0.13 13 1 -0.13 -0.04 -0.07 0.09 -0.10 0.07 -0.37 0.00 -0.21 14 6 0.24 -0.10 0.12 -0.03 -0.02 -0.06 -0.03 0.00 -0.08 15 1 0.32 -0.11 0.16 -0.05 -0.02 -0.13 -0.03 0.00 -0.10 16 6 -0.24 -0.10 -0.12 0.03 -0.02 0.06 -0.03 0.00 -0.08 17 1 -0.32 -0.11 -0.16 0.05 -0.02 0.13 -0.03 0.00 -0.10 18 6 -0.14 -0.02 -0.08 -0.11 0.01 -0.09 0.08 0.00 0.03 19 1 -0.22 -0.16 -0.11 -0.40 -0.13 -0.09 0.18 0.00 0.01 20 1 -0.20 0.18 -0.12 -0.09 0.18 -0.39 0.05 0.00 0.14 21 6 0.14 -0.02 0.08 0.11 0.01 0.09 0.08 0.00 0.03 22 1 0.20 0.18 0.12 0.09 0.18 0.39 0.05 0.00 0.14 23 1 0.22 -0.16 0.11 0.40 -0.13 0.09 0.18 0.00 0.01 7 8 9 A A A Frequencies -- 232.5758 264.5614 391.1362 Red. masses -- 4.1743 4.1079 3.2718 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0753 0.7803 3.5651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.15 0.00 -0.03 0.03 0.00 -0.01 2 6 0.08 0.18 -0.03 0.08 0.01 -0.07 -0.11 0.00 -0.17 3 6 -0.08 0.18 0.03 0.08 -0.01 -0.07 -0.11 0.00 -0.17 4 1 0.00 -0.12 0.00 0.10 0.00 -0.05 -0.02 0.00 -0.03 5 1 0.15 0.25 -0.05 0.13 -0.03 -0.02 -0.16 -0.03 -0.17 6 1 -0.15 0.25 0.05 0.13 0.03 -0.02 -0.16 0.03 -0.17 7 1 0.00 -0.27 0.00 0.18 0.00 -0.08 0.08 0.00 -0.07 8 8 0.20 0.05 0.04 0.16 0.00 0.00 0.05 0.01 0.04 9 8 -0.20 0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 0.04 10 6 0.04 0.01 0.03 -0.05 -0.01 0.08 0.16 -0.01 0.05 11 1 0.08 0.02 0.06 -0.01 -0.01 0.10 0.33 0.02 0.16 12 6 -0.05 0.01 -0.03 -0.05 0.01 0.08 0.16 0.01 0.05 13 1 -0.08 0.02 -0.06 -0.01 0.01 0.10 0.33 -0.02 0.16 14 6 0.07 -0.06 0.07 -0.05 -0.01 0.09 -0.14 0.01 -0.04 15 1 0.01 -0.05 0.13 -0.06 -0.01 0.11 -0.25 0.03 -0.08 16 6 -0.07 -0.06 -0.07 -0.05 0.01 0.09 -0.14 -0.01 -0.04 17 1 -0.01 -0.05 -0.13 -0.06 0.01 0.11 -0.25 -0.03 -0.08 18 6 0.05 -0.12 0.06 -0.24 0.00 -0.07 -0.01 0.01 0.10 19 1 0.28 -0.05 0.04 -0.43 0.00 -0.03 0.19 0.01 0.06 20 1 0.02 -0.21 0.29 -0.18 -0.01 -0.29 -0.05 -0.02 0.30 21 6 -0.05 -0.12 -0.06 -0.24 0.00 -0.07 -0.01 -0.01 0.10 22 1 -0.02 -0.21 -0.29 -0.18 0.01 -0.28 -0.05 0.02 0.30 23 1 -0.28 -0.05 -0.04 -0.43 0.00 -0.03 0.19 -0.01 0.06 10 11 12 A A A Frequencies -- 527.5107 549.2911 582.5652 Red. masses -- 3.2837 5.4810 3.8354 Frc consts -- 0.5384 0.9743 0.7669 IR Inten -- 3.0243 0.0082 1.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 2 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 3 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 4 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 5 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 6 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 7 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 8 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 9 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 10 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 11 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 12 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 13 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 14 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 15 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 16 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 17 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 18 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 19 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 20 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 21 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 22 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 23 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 13 14 15 A A A Frequencies -- 597.3794 700.9971 744.6465 Red. masses -- 5.4917 1.1696 6.5843 Frc consts -- 1.1547 0.3386 2.1511 IR Inten -- 2.4064 19.8447 1.5267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.07 2 6 -0.06 -0.02 -0.08 -0.01 0.02 0.02 0.11 0.03 -0.07 3 6 -0.06 0.02 -0.08 -0.01 -0.02 0.02 0.11 -0.03 -0.07 4 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 0.12 5 1 -0.20 -0.01 -0.15 0.25 -0.06 0.20 -0.01 -0.27 0.12 6 1 -0.20 0.01 -0.15 0.25 0.06 0.20 -0.01 0.27 0.12 7 1 0.00 0.00 -0.01 0.03 0.00 -0.02 -0.38 0.00 0.27 8 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 0.39 0.01 9 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 -0.39 0.01 10 6 -0.08 0.03 0.22 0.05 -0.01 0.01 0.03 0.00 0.01 11 1 -0.04 -0.22 0.08 -0.37 0.04 -0.18 -0.20 0.05 -0.09 12 6 -0.08 -0.03 0.22 0.05 0.01 0.01 0.03 0.00 0.01 13 1 -0.04 0.22 0.08 -0.37 -0.04 -0.18 -0.20 -0.05 -0.09 14 6 0.02 0.32 0.01 -0.01 0.04 -0.01 0.00 -0.01 0.00 15 1 0.08 0.31 -0.01 -0.40 0.10 -0.21 -0.17 0.02 -0.07 16 6 0.02 -0.32 0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 17 1 0.08 -0.31 -0.01 -0.40 -0.10 -0.21 -0.17 -0.02 -0.07 18 6 0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 19 1 -0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 -0.02 0.01 20 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 21 6 0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 22 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 23 1 -0.09 -0.04 -0.05 0.00 -0.02 0.00 -0.06 0.02 0.01 16 17 18 A A A Frequencies -- 781.2001 817.5879 818.3498 Red. masses -- 1.1467 1.6012 1.5550 Frc consts -- 0.4123 0.6306 0.6136 IR Inten -- 15.4404 1.0550 26.5510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 -0.01 0.02 0.00 -0.02 0.04 0.01 0.12 -0.07 -0.03 3 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.12 -0.07 0.03 4 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 0.00 5 1 0.38 -0.18 0.33 0.00 0.02 0.04 -0.40 0.20 -0.48 6 1 0.38 0.18 0.33 0.00 0.02 -0.04 0.40 0.20 0.48 7 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.11 0.00 8 8 0.00 0.01 0.00 -0.03 -0.03 0.02 -0.01 0.03 0.01 9 8 0.00 -0.01 0.00 0.03 -0.03 -0.02 0.01 0.03 -0.01 10 6 -0.04 0.00 -0.02 0.07 -0.04 0.08 -0.01 0.00 0.03 11 1 0.27 -0.08 0.09 -0.28 0.01 -0.07 -0.13 0.05 0.00 12 6 -0.04 0.00 -0.02 -0.07 -0.04 -0.08 0.01 0.00 -0.03 13 1 0.27 0.08 0.09 0.28 0.01 0.07 0.13 0.05 0.00 14 6 -0.01 0.04 -0.01 0.03 0.06 0.02 0.01 0.00 0.01 15 1 0.12 0.02 0.03 -0.49 0.14 -0.29 0.03 0.00 0.02 16 6 -0.01 -0.04 -0.01 -0.03 0.06 -0.02 -0.01 0.00 -0.01 17 1 0.12 -0.02 0.03 0.49 0.14 0.29 -0.03 0.00 -0.02 18 6 -0.02 -0.02 -0.03 -0.06 -0.02 0.00 -0.04 0.00 0.01 19 1 0.19 0.10 -0.02 0.10 -0.02 -0.04 0.06 0.02 0.00 20 1 -0.05 -0.10 0.20 -0.10 -0.01 0.15 -0.07 0.02 0.11 21 6 -0.02 0.02 -0.03 0.06 -0.02 0.00 0.04 0.00 -0.01 22 1 -0.05 0.10 0.20 0.10 -0.01 -0.15 0.07 0.02 -0.11 23 1 0.19 -0.10 -0.02 -0.10 -0.02 0.04 -0.06 0.02 0.00 19 20 21 A A A Frequencies -- 837.6088 849.3917 866.8474 Red. masses -- 1.9908 1.6201 3.8491 Frc consts -- 0.8229 0.6887 1.7041 IR Inten -- 0.6369 1.7937 11.9614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 2 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.09 3 6 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 5 1 -0.10 0.06 -0.09 -0.17 0.10 -0.15 -0.31 0.38 -0.16 6 1 -0.10 -0.06 -0.09 -0.17 -0.10 -0.15 0.31 0.38 0.16 7 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 10 6 -0.02 -0.01 0.06 0.04 0.01 -0.01 -0.04 0.01 -0.03 11 1 -0.09 0.02 0.04 -0.26 -0.01 -0.19 0.14 -0.01 0.05 12 6 -0.02 0.01 0.06 0.04 -0.01 -0.01 0.04 0.01 0.03 13 1 -0.09 -0.02 0.05 -0.26 0.01 -0.19 -0.14 -0.01 -0.05 14 6 -0.01 -0.07 0.05 0.06 0.06 -0.01 0.01 -0.03 0.00 15 1 -0.17 -0.06 0.12 0.23 0.04 0.00 0.21 -0.06 0.11 16 6 -0.01 0.07 0.05 0.06 -0.06 -0.01 -0.01 -0.03 0.00 17 1 -0.17 0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 -0.11 18 6 0.02 0.12 -0.13 -0.11 -0.08 0.02 0.01 0.00 0.01 19 1 0.34 0.41 -0.08 0.18 0.16 0.06 -0.02 0.00 0.01 20 1 0.04 -0.18 0.22 -0.09 -0.31 0.29 0.02 0.01 -0.04 21 6 0.02 -0.12 -0.13 -0.11 0.08 0.02 -0.01 0.00 -0.01 22 1 0.04 0.18 0.22 -0.09 0.31 0.29 -0.02 0.01 0.04 23 1 0.34 -0.41 -0.08 0.18 -0.16 0.06 0.02 0.00 -0.01 22 23 24 A A A Frequencies -- 925.8549 961.4521 961.7356 Red. masses -- 2.1422 1.2950 1.7610 Frc consts -- 1.0819 0.7053 0.9597 IR Inten -- 0.6556 0.1797 0.7919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 2 6 -0.02 0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 3 6 0.02 0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 4 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 0.05 -0.03 0.06 0.08 -0.16 0.12 -0.04 0.01 0.01 6 1 -0.05 -0.03 -0.06 0.09 0.16 0.12 0.03 0.00 -0.01 7 1 0.00 -0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 10 6 -0.02 0.04 0.05 0.06 0.02 0.01 0.12 0.04 -0.03 11 1 0.10 0.23 0.24 -0.32 0.10 -0.14 -0.52 0.12 -0.32 12 6 0.02 0.04 -0.05 0.05 -0.02 0.01 -0.13 0.04 0.03 13 1 -0.10 0.23 -0.24 -0.30 -0.09 -0.13 0.54 0.12 0.32 14 6 -0.08 -0.13 0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 15 1 -0.26 -0.11 0.08 0.40 -0.09 0.36 0.03 -0.11 0.10 16 6 0.08 -0.13 -0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 17 1 0.26 -0.11 -0.08 0.40 0.08 0.35 -0.06 -0.11 -0.12 18 6 -0.10 0.04 0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 19 1 -0.21 0.25 0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 20 1 -0.16 0.21 0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 21 6 0.10 0.04 -0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 22 1 0.16 0.21 -0.12 -0.02 -0.15 -0.01 -0.08 0.08 0.11 23 1 0.21 0.25 -0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 25 26 27 A A A Frequencies -- 972.0845 1008.1329 1016.8270 Red. masses -- 3.5430 1.7772 5.8255 Frc consts -- 1.9726 1.0642 3.5488 IR Inten -- 62.0009 6.3564 2.3198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 2 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 3 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 4 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 5 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 6 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 7 1 0.00 0.24 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 8 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 9 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 10 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 11 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 12 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 13 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 14 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 15 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 16 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 17 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 18 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 19 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 20 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 21 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 22 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 23 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 28 29 30 A A A Frequencies -- 1024.9557 1051.8556 1072.3520 Red. masses -- 2.8528 2.0158 1.8903 Frc consts -- 1.7658 1.3140 1.2807 IR Inten -- 4.6176 5.3978 82.5900 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.14 0.00 0.01 2 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 3 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 4 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 5 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 6 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 7 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.12 8 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 9 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 10 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 11 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 12 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 13 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 14 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 15 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 16 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 17 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 18 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 19 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 20 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 21 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 22 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 23 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 31 32 33 A A A Frequencies -- 1080.2034 1111.3809 1163.9487 Red. masses -- 3.0201 1.7462 1.5055 Frc consts -- 2.0763 1.2708 1.2017 IR Inten -- 1.4149 4.7892 9.4015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.01 0.00 0.00 0.04 0.00 0.18 2 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 0.02 0.03 -0.01 3 6 0.13 0.00 -0.18 0.02 0.01 -0.01 0.02 -0.03 -0.01 4 1 0.00 0.00 0.00 -0.03 0.00 0.00 -0.71 0.00 0.01 5 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 0.07 0.13 -0.07 6 1 0.60 0.07 0.07 -0.05 0.08 0.02 0.07 -0.13 -0.07 7 1 0.00 -0.28 0.00 0.03 0.00 -0.02 0.46 0.00 -0.42 8 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 -0.03 0.02 -0.04 9 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 -0.03 -0.02 -0.04 10 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 11 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 -0.03 -0.02 12 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 13 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 0.03 -0.02 14 6 0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 15 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 -0.01 0.00 0.05 16 6 -0.01 0.01 0.00 0.04 0.00 -0.06 -0.01 0.00 0.00 17 1 -0.02 0.01 0.02 0.19 0.02 -0.24 -0.01 0.00 0.05 18 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 19 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 0.02 -0.04 -0.02 20 1 0.01 0.03 -0.05 -0.08 0.24 0.07 -0.01 0.02 0.01 21 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 22 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 -0.01 -0.02 0.01 23 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 0.02 0.04 -0.02 34 35 36 A A A Frequencies -- 1187.6571 1191.3252 1198.8607 Red. masses -- 1.1790 1.1627 1.9780 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2981 0.0074 235.7758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 3 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 4 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 5 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 6 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 7 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 8 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 9 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 10 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 11 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.12 12 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 13 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 14 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 15 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 16 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 17 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 18 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 20 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 21 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 22 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 23 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 37 38 39 A A A Frequencies -- 1212.4932 1233.9340 1290.6003 Red. masses -- 1.0768 1.1030 1.0922 Frc consts -- 0.9327 0.9895 1.0718 IR Inten -- 0.3195 4.8105 3.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.01 -0.01 3 6 -0.02 0.00 0.03 0.01 0.00 0.00 -0.01 0.01 0.01 4 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 6 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 7 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 8 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 11 1 0.00 0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 12 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 13 1 0.00 0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 14 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 17 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 18 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 -0.01 0.03 19 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 20 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 21 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 22 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 23 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 40 41 42 A A A Frequencies -- 1305.0013 1324.0196 1370.2925 Red. masses -- 1.2559 1.9314 1.3238 Frc consts -- 1.2602 1.9948 1.4646 IR Inten -- 0.5258 9.8659 0.9092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 3 6 0.06 -0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.36 0.46 -0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 6 1 -0.36 0.46 0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 7 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 11 1 0.00 -0.01 -0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 12 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 13 1 0.00 -0.01 0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 14 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 15 1 0.00 0.00 -0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 16 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 17 1 0.00 0.00 0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 18 6 0.00 0.00 0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 19 1 0.00 -0.07 -0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 20 1 -0.02 0.07 0.03 -0.13 0.27 0.13 0.13 -0.29 -0.13 21 6 0.00 0.00 -0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 22 1 0.02 0.06 -0.03 -0.13 -0.27 0.14 -0.13 -0.29 0.13 23 1 0.00 -0.07 0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 43 44 45 A A A Frequencies -- 1405.1385 1459.6579 1461.2645 Red. masses -- 1.5824 1.3463 2.8435 Frc consts -- 1.8408 1.6901 3.5773 IR Inten -- 2.7887 5.4403 58.7716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 2 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 3 6 0.00 0.00 0.00 0.04 -0.03 -0.04 0.07 -0.23 -0.01 4 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 5 1 0.00 0.00 0.00 0.11 0.15 -0.05 -0.41 -0.16 0.17 6 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.18 7 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 8 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 9 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 10 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 11 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 12 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 13 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 14 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 15 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 16 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 17 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 18 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 19 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 20 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 21 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 22 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 23 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 46 47 48 A A A Frequencies -- 1483.5655 1518.1584 1539.0082 Red. masses -- 1.8470 1.0984 1.2155 Frc consts -- 2.3951 1.4916 1.6963 IR Inten -- 9.7104 0.8048 9.8818 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 3 6 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.01 5 1 0.04 0.02 -0.04 0.02 0.01 0.00 0.07 0.03 -0.05 6 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 0.07 -0.03 -0.05 7 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 -0.03 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 -0.04 -0.02 11 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 12 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 0.04 -0.02 13 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 14 6 -0.06 0.00 0.13 0.00 0.01 0.01 -0.01 0.01 0.02 15 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 0.02 0.01 -0.01 16 6 -0.06 0.00 0.13 0.00 0.01 -0.01 -0.01 -0.01 0.02 17 1 0.22 0.01 -0.48 -0.01 0.01 0.02 0.02 -0.01 -0.01 18 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 0.04 0.04 -0.04 19 1 0.11 -0.10 -0.09 0.45 0.21 0.01 -0.44 -0.23 -0.02 20 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 -0.25 0.42 21 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 0.04 -0.04 -0.04 22 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 0.25 0.42 23 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 -0.44 0.23 -0.02 49 50 51 A A A Frequencies -- 1568.9904 1573.5129 1613.1396 Red. masses -- 2.7116 1.2310 3.8025 Frc consts -- 3.9329 1.7957 5.8299 IR Inten -- 18.6075 1.2548 1.7831 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 2 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 3 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 4 1 -0.38 0.00 -0.12 0.67 0.00 0.19 0.00 0.00 0.00 5 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 6 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 7 1 -0.23 0.00 0.35 0.38 0.00 -0.57 0.00 0.00 0.00 8 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.19 0.09 0.00 0.05 0.02 -0.07 0.12 0.21 11 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 12 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 0.12 -0.22 13 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 14 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 15 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 16 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 17 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 18 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 19 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 20 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 21 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 22 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 23 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 52 53 54 A A A Frequencies -- 2966.7983 3016.4956 3032.3245 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5611 5.6902 5.7452 IR Inten -- 203.7105 36.2117 76.4520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 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 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 18 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 19 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.16 -0.43 20 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.48 0.16 0.14 21 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 22 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.50 -0.17 0.15 23 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.40 55 56 57 A A A Frequencies -- 3033.4186 3058.2849 3111.2944 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9808 6.0807 6.2497 IR Inten -- 3.7776 54.7746 40.9858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.01 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.04 0.01 -0.05 0.04 0.00 0.05 0.00 0.00 0.00 19 1 0.11 -0.20 0.53 -0.10 0.19 -0.49 0.00 0.00 0.00 20 1 0.37 0.13 0.09 -0.42 -0.15 -0.10 0.00 0.00 0.00 21 6 0.04 0.01 0.05 0.04 0.00 0.05 0.00 0.00 0.00 22 1 -0.34 0.12 -0.08 -0.42 0.15 -0.10 0.00 0.00 0.00 23 1 -0.11 -0.21 -0.55 -0.10 -0.19 -0.49 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3546 3163.3332 3182.8011 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9981 2.4077 29.6940 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.02 0.02 -0.04 11 1 -0.13 -0.16 0.24 -0.08 -0.11 0.16 -0.26 -0.31 0.49 12 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.02 0.04 13 1 0.13 -0.16 -0.24 -0.08 0.10 0.16 0.26 -0.31 -0.49 14 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 15 1 0.08 0.62 0.03 0.09 0.67 0.03 -0.04 -0.31 -0.02 16 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 17 1 -0.09 0.62 -0.03 0.09 -0.66 0.03 0.04 -0.31 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 20 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3198.6335 3240.2560 3259.6376 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7381 6.9029 IR Inten -- 25.2859 0.3579 8.2228 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 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 -0.21 0.43 0.52 -0.20 0.44 0.51 6 1 0.00 0.00 0.00 0.21 0.43 -0.51 -0.20 -0.44 0.51 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 16 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.907071806.416251945.91111 X 0.99964 -0.00001 -0.02685 Y 0.00001 1.00000 -0.00003 Z 0.02685 0.00003 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) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95338 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507882.7 (Joules/Mol) 121.38687 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.51 189.68 233.96 240.97 (Kelvin) 334.62 380.64 562.76 758.97 790.31 838.18 859.49 1008.58 1071.38 1123.97 1176.33 1177.42 1205.13 1222.08 1247.20 1332.10 1383.31 1383.72 1398.61 1450.48 1462.99 1474.68 1513.38 1542.87 1554.17 1599.03 1674.66 1708.77 1714.05 1724.89 1744.51 1775.35 1856.88 1877.60 1904.97 1971.54 2021.68 2100.12 2102.43 2134.52 2184.29 2214.29 2257.42 2263.93 2320.95 4268.56 4340.06 4362.83 4364.41 4400.18 4476.45 4547.04 4551.33 4579.34 4602.11 4662.00 4689.89 Zero-point correction= 0.193442 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203875 Thermal correction to Gibbs Free Energy= 0.158434 Sum of electronic and zero-point Energies= -500.297144 Sum of electronic and thermal Energies= -500.287656 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332153 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.640 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.108 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.254 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.464 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133585D-72 -72.874242 -167.799144 Total V=0 0.126720D+17 16.102846 37.078173 Vib (Bot) 0.280897D-86 -86.551453 -199.292085 Vib (Bot) 1 0.313255D+01 0.495899 1.141849 Vib (Bot) 2 0.184707D+01 0.266483 0.613599 Vib (Bot) 3 0.154569D+01 0.189122 0.435470 Vib (Bot) 4 0.124223D+01 0.094201 0.216906 Vib (Bot) 5 0.120423D+01 0.080711 0.185844 Vib (Bot) 6 0.845898D+00 -0.072682 -0.167356 Vib (Bot) 7 0.732506D+00 -0.135189 -0.311283 Vib (Bot) 8 0.458626D+00 -0.338542 -0.779521 Vib (Bot) 9 0.303879D+00 -0.517299 -1.191125 Vib (Bot) 10 0.285894D+00 -0.543794 -1.252132 Vib (Bot) 11 0.260899D+00 -0.583528 -1.343623 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383772 Vib (V=0) 0.266462D+03 2.425636 5.585232 Vib (V=0) 1 0.367221D+01 0.564927 1.300793 Vib (V=0) 2 0.241355D+01 0.382655 0.881097 Vib (V=0) 3 0.212455D+01 0.327266 0.753559 Vib (V=0) 4 0.183908D+01 0.264600 0.609264 Vib (V=0) 5 0.180391D+01 0.256215 0.589956 Vib (V=0) 6 0.148262D+01 0.171030 0.393811 Vib (V=0) 7 0.138689D+01 0.142041 0.327060 Vib (V=0) 8 0.117848D+01 0.071323 0.164227 Vib (V=0) 9 0.108510D+01 0.035470 0.081673 Vib (V=0) 10 0.107596D+01 0.031798 0.073218 Vib (V=0) 11 0.106398D+01 0.026932 0.062012 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645106D+06 5.809631 13.377170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009194 0.000008776 -0.000022754 2 6 -0.000025313 -0.000006119 0.000005167 3 6 -0.000009863 0.000002963 0.000015394 4 1 0.000004606 -0.000001692 -0.000001861 5 1 0.000001913 -0.000001514 0.000003003 6 1 -0.000004131 -0.000001920 -0.000002764 7 1 -0.000004272 0.000000448 0.000004591 8 8 0.000024617 -0.000002942 0.000004483 9 8 0.000005130 -0.000001718 0.000003609 10 6 -0.000001788 0.000001774 -0.000001778 11 1 0.000002331 -0.000000256 0.000001346 12 6 0.000002532 -0.000001008 0.000006100 13 1 0.000002232 0.000000227 0.000000629 14 6 0.000000960 0.000001260 -0.000000336 15 1 -0.000003438 0.000000387 -0.000004057 16 6 -0.000004771 -0.000000414 -0.000007605 17 1 0.000003727 0.000000396 0.000001552 18 6 0.000001904 0.000005428 0.000000166 19 1 -0.000000447 0.000001804 -0.000000787 20 1 -0.000000511 0.000001158 -0.000001369 21 6 -0.000002380 -0.000004726 0.000000800 22 1 -0.000001003 -0.000001648 -0.000003292 23 1 -0.000001225 -0.000000667 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025313 RMS 0.000006365 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024845 RMS 0.000003156 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 --- -0.02815 0.00047 0.00206 0.00262 0.00320 Eigenvalues --- 0.00509 0.00839 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04418 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13154 0.14698 0.17378 Eigenvalues --- 0.22024 0.23168 0.24435 0.26720 0.28154 Eigenvalues --- 0.29530 0.29696 0.31248 0.32495 0.32657 Eigenvalues --- 0.32770 0.33123 0.34545 0.35130 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40529 Eigenvalues --- 0.42060 0.42958 0.43981 Eigenvectors required to have negative eigenvalues: R8 R11 D10 D8 D35 1 0.54423 0.54413 -0.16000 0.15994 0.14211 D20 D60 D57 D67 D78 1 -0.14208 0.12527 -0.12527 0.11899 -0.11898 Angle between quadratic step and forces= 79.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030103 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06657 0.00000 0.00000 -0.00003 -0.00003 2.06655 R2 2.08724 0.00000 0.00000 0.00002 0.00002 2.08725 R3 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R4 2.68445 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R5 2.61424 0.00001 0.00000 0.00001 0.00001 2.61425 R6 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R7 2.63218 -0.00002 0.00000 -0.00005 -0.00005 2.63212 R8 4.34837 0.00000 0.00000 -0.00005 -0.00005 4.34833 R9 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R10 2.63211 -0.00001 0.00000 0.00001 0.00001 2.63212 R11 4.34824 0.00000 0.00000 0.00008 0.00008 4.34832 R12 4.42272 0.00000 0.00000 -0.00073 -0.00073 4.42199 R13 4.42136 0.00000 0.00000 0.00064 0.00064 4.42199 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R16 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R17 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R18 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R19 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R20 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R21 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R22 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.94353 0.00000 0.00000 0.00002 0.00002 2.94355 R26 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R27 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 A1 1.93002 0.00000 0.00000 0.00003 0.00003 1.93005 A2 1.91227 -0.00001 0.00000 -0.00006 -0.00006 1.91220 A3 1.91221 -0.00001 0.00000 -0.00001 -0.00001 1.91220 A4 1.91792 0.00000 0.00000 0.00003 0.00003 1.91795 A5 1.91791 0.00000 0.00000 0.00003 0.00003 1.91795 A6 1.87263 0.00001 0.00000 -0.00003 -0.00003 1.87260 A7 2.22084 0.00000 0.00000 0.00005 0.00005 2.22089 A8 1.90157 0.00000 0.00000 -0.00001 -0.00001 1.90156 A9 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A10 2.03255 0.00000 0.00000 0.00009 0.00009 2.03264 A11 1.54622 0.00000 0.00000 -0.00017 -0.00017 1.54605 A12 1.78489 0.00000 0.00000 -0.00006 -0.00006 1.78483 A13 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A14 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A15 1.86838 0.00000 0.00000 0.00001 0.00001 1.86838 A16 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A17 1.54592 0.00000 0.00000 0.00013 0.00013 1.54605 A18 1.78494 0.00000 0.00000 -0.00011 -0.00011 1.78483 A19 1.81541 0.00000 0.00000 -0.00001 -0.00001 1.81541 A20 1.81536 0.00000 0.00000 0.00004 0.00004 1.81541 A21 1.84736 -0.00001 0.00000 -0.00015 -0.00015 1.84721 A22 1.84735 -0.00001 0.00000 -0.00013 -0.00013 1.84721 A23 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A24 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A25 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A26 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A27 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A28 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A29 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A30 1.73635 0.00000 0.00000 -0.00009 -0.00009 1.73626 A31 1.64399 0.00000 0.00000 -0.00006 -0.00006 1.64393 A32 2.07693 0.00000 0.00000 0.00002 0.00002 2.07695 A33 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A34 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A35 1.69847 0.00000 0.00000 0.00002 0.00002 1.69849 A36 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A37 1.64388 0.00000 0.00000 0.00005 0.00005 1.64394 A38 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A39 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A40 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A41 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A42 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A43 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A44 1.83824 0.00000 0.00000 0.00001 0.00001 1.83825 A45 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A46 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A47 1.77331 0.00000 0.00000 -0.00019 -0.00019 1.77312 A48 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A49 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A50 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A51 1.90561 0.00000 0.00000 0.00002 0.00002 1.90562 A52 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A53 1.83827 0.00000 0.00000 -0.00003 -0.00003 1.83825 A54 1.77291 0.00000 0.00000 0.00021 0.00021 1.77312 D1 -2.37512 0.00000 0.00000 -0.00092 -0.00092 -2.37604 D2 1.78418 0.00000 0.00000 -0.00094 -0.00094 1.78324 D3 -0.30046 -0.00001 0.00000 -0.00098 -0.00098 -0.30144 D4 2.37526 0.00000 0.00000 0.00078 0.00078 2.37604 D5 -1.78408 0.00000 0.00000 0.00083 0.00083 -1.78324 D6 0.30057 0.00001 0.00000 0.00087 0.00087 0.30144 D7 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D8 2.59229 0.00000 0.00000 0.00010 0.00010 2.59239 D9 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D10 -2.59225 0.00000 0.00000 -0.00015 -0.00015 -2.59240 D11 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D12 1.91825 0.00000 0.00000 -0.00031 -0.00031 1.91794 D13 1.77293 0.00000 0.00000 -0.00008 -0.00008 1.77285 D14 -1.91783 0.00000 0.00000 -0.00011 -0.00011 -1.91794 D15 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D16 1.28084 0.00000 0.00000 -0.00043 -0.00043 1.28041 D17 -2.44518 0.00000 0.00000 -0.00015 -0.00015 -2.44533 D18 -0.64728 0.00000 0.00000 -0.00029 -0.00029 -0.64757 D19 0.18646 0.00000 0.00000 0.00071 0.00071 0.18717 D20 -2.47221 0.00000 0.00000 0.00047 0.00047 -2.47174 D21 2.15999 0.00000 0.00000 0.00067 0.00067 2.16066 D22 0.99630 0.00000 0.00000 0.00022 0.00022 0.99651 D23 3.11045 0.00000 0.00000 0.00021 0.00021 3.11066 D24 -1.12723 0.00000 0.00000 0.00017 0.00017 -1.12706 D25 -3.04007 0.00000 0.00000 0.00020 0.00020 -3.03986 D26 -0.92591 0.00000 0.00000 0.00019 0.00019 -0.92572 D27 1.11959 0.00000 0.00000 0.00016 0.00016 1.11975 D28 -1.00170 0.00000 0.00000 0.00026 0.00026 -1.00145 D29 1.11245 0.00000 0.00000 0.00025 0.00025 1.11270 D30 -3.12522 0.00000 0.00000 0.00021 0.00021 -3.12502 D31 -1.28002 0.00000 0.00000 -0.00039 -0.00039 -1.28041 D32 2.44567 0.00000 0.00000 -0.00034 -0.00034 2.44533 D33 0.64786 0.00000 0.00000 -0.00029 -0.00029 0.64757 D34 -0.18674 0.00000 0.00000 -0.00043 -0.00043 -0.18717 D35 2.47222 0.00000 0.00000 -0.00048 -0.00048 2.47174 D36 -2.16028 0.00000 0.00000 -0.00038 -0.00038 -2.16065 D37 -0.99672 0.00000 0.00000 0.00021 0.00021 -0.99651 D38 -3.11085 0.00000 0.00000 0.00020 0.00020 -3.11065 D39 1.12688 0.00000 0.00000 0.00018 0.00018 1.12706 D40 3.03966 0.00000 0.00000 0.00021 0.00021 3.03987 D41 0.92553 0.00000 0.00000 0.00019 0.00019 0.92572 D42 -1.11992 0.00000 0.00000 0.00017 0.00017 -1.11975 D43 1.00130 0.00000 0.00000 0.00015 0.00015 1.00145 D44 -1.11283 0.00000 0.00000 0.00013 0.00013 -1.11270 D45 3.12491 0.00000 0.00000 0.00011 0.00011 3.12502 D46 0.34091 0.00000 0.00000 0.00059 0.00059 0.34150 D47 -0.34206 0.00000 0.00000 0.00057 0.00057 -0.34149 D48 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D49 -2.89291 0.00000 0.00000 -0.00008 -0.00008 -2.89298 D50 2.89303 0.00000 0.00000 -0.00005 -0.00005 2.89298 D51 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D52 1.73970 0.00000 0.00000 -0.00001 -0.00001 1.73970 D53 -0.09531 0.00000 0.00000 0.00011 0.00011 -0.09520 D54 -2.81011 0.00000 0.00000 -0.00007 -0.00007 -2.81018 D55 -1.15233 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D56 -2.98734 0.00000 0.00000 0.00010 0.00010 -2.98724 D57 0.58103 0.00000 0.00000 -0.00007 -0.00007 0.58096 D58 1.15235 0.00000 0.00000 0.00000 0.00000 1.15235 D59 2.98715 0.00000 0.00000 0.00009 0.00009 2.98724 D60 -0.58090 0.00000 0.00000 -0.00007 -0.00007 -0.58096 D61 -1.73966 0.00000 0.00000 -0.00003 -0.00003 -1.73970 D62 0.09514 0.00000 0.00000 0.00006 0.00006 0.09520 D63 2.81028 0.00000 0.00000 -0.00009 -0.00009 2.81018 D64 1.21310 0.00000 0.00000 0.00033 0.00033 1.21342 D65 -2.96157 0.00000 0.00000 0.00037 0.00037 -2.96120 D66 -0.96187 0.00000 0.00000 0.00034 0.00034 -0.96153 D67 -0.55085 0.00000 0.00000 0.00038 0.00038 -0.55047 D68 1.55768 0.00000 0.00000 0.00042 0.00042 1.55809 D69 -2.72581 0.00000 0.00000 0.00039 0.00039 -2.72542 D70 3.00514 0.00000 0.00000 0.00020 0.00020 3.00534 D71 -1.16952 0.00000 0.00000 0.00024 0.00024 -1.16928 D72 0.83018 0.00000 0.00000 0.00021 0.00021 0.83039 D73 0.96119 0.00000 0.00000 0.00034 0.00034 0.96153 D74 2.96086 0.00000 0.00000 0.00034 0.00034 2.96120 D75 -1.21374 0.00000 0.00000 0.00032 0.00032 -1.21342 D76 2.72505 0.00000 0.00000 0.00038 0.00038 2.72543 D77 -1.55847 0.00000 0.00000 0.00038 0.00038 -1.55809 D78 0.55011 0.00000 0.00000 0.00037 0.00037 0.55048 D79 -0.83062 0.00000 0.00000 0.00023 0.00023 -0.83039 D80 1.16905 0.00000 0.00000 0.00023 0.00023 1.16928 D81 -3.00555 0.00000 0.00000 0.00022 0.00022 -3.00534 D82 -0.61943 0.00000 0.00000 -0.00036 -0.00036 -0.61980 D83 -2.64922 0.00000 0.00000 -0.00034 -0.00034 -2.64956 D84 1.57406 0.00000 0.00000 -0.00035 -0.00035 1.57371 D85 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D86 -2.09679 0.00000 0.00000 -0.00053 -0.00053 -2.09732 D87 2.16783 0.00000 0.00000 -0.00052 -0.00052 2.16731 D88 -2.16682 0.00000 0.00000 -0.00050 -0.00050 -2.16732 D89 2.01910 0.00000 0.00000 -0.00055 -0.00055 2.01855 D90 0.00053 0.00000 0.00000 -0.00053 -0.00053 0.00000 D91 2.09784 0.00000 0.00000 -0.00052 -0.00052 2.09731 D92 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D93 -2.01800 0.00000 0.00000 -0.00055 -0.00055 -2.01855 D94 0.62016 0.00000 0.00000 -0.00037 -0.00037 0.61980 D95 -1.57337 0.00000 0.00000 -0.00035 -0.00035 -1.57371 D96 2.64991 0.00000 0.00000 -0.00035 -0.00035 2.64956 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-1.451277D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,7) 1.1045 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4205 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0814 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R8 R(2,14) 2.3011 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,9) 1.3929 -DE/DX = 0.0 ! ! R11 R(3,16) 2.301 -DE/DX = 0.0 ! ! R12 R(5,23) 2.3404 -DE/DX = 0.0 ! ! R13 R(6,19) 2.3397 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0871 -DE/DX = 0.0 ! ! R15 R(10,12) 1.4114 -DE/DX = 0.0 ! ! R16 R(10,14) 1.3828 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0871 -DE/DX = 0.0 ! ! R18 R(12,16) 1.3828 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0889 -DE/DX = 0.0 ! ! R20 R(14,21) 1.5146 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0889 -DE/DX = 0.0 ! ! R22 R(16,18) 1.5146 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0983 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0987 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5576 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0983 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5819 -DE/DX = 0.0 ! ! A2 A(4,1,8) 109.5648 -DE/DX = 0.0 ! ! A3 A(4,1,9) 109.5615 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.8885 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.8884 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.2938 -DE/DX = 0.0 ! ! A7 A(3,2,5) 127.2446 -DE/DX = 0.0 ! ! A8 A(3,2,8) 108.9517 -DE/DX = 0.0 ! ! A9 A(3,2,14) 107.051 -DE/DX = 0.0 ! ! A10 A(5,2,8) 116.4564 -DE/DX = 0.0 ! ! A11 A(5,2,14) 88.5918 -DE/DX = 0.0 ! ! A12 A(8,2,14) 102.2666 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.2497 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.9524 -DE/DX = 0.0 ! ! A15 A(2,3,16) 107.05 -DE/DX = 0.0 ! ! A16 A(6,3,9) 116.4596 -DE/DX = 0.0 ! ! A17 A(6,3,16) 88.5748 -DE/DX = 0.0 ! ! A18 A(9,3,16) 102.2695 -DE/DX = 0.0 ! ! A19 A(2,5,23) 104.0155 -DE/DX = 0.0 ! ! A20 A(3,6,19) 104.0127 -DE/DX = 0.0 ! ! A21 A(1,8,2) 105.8458 -DE/DX = 0.0 ! ! A22 A(1,9,3) 105.8451 -DE/DX = 0.0 ! ! A23 A(11,10,12) 119.7623 -DE/DX = 0.0 ! ! A24 A(11,10,14) 120.1312 -DE/DX = 0.0 ! ! A25 A(12,10,14) 118.5406 -DE/DX = 0.0 ! ! A26 A(10,12,13) 119.7621 -DE/DX = 0.0 ! ! A27 A(10,12,16) 118.5418 -DE/DX = 0.0 ! ! A28 A(13,12,16) 120.1299 -DE/DX = 0.0 ! ! A29 A(2,14,10) 97.3175 -DE/DX = 0.0 ! ! A30 A(2,14,15) 99.4855 -DE/DX = 0.0 ! ! A31 A(2,14,21) 94.1937 -DE/DX = 0.0 ! ! A32 A(10,14,15) 118.9996 -DE/DX = 0.0 ! ! A33 A(10,14,21) 120.6654 -DE/DX = 0.0 ! ! A34 A(15,14,21) 115.9491 -DE/DX = 0.0 ! ! A35 A(3,16,12) 97.3154 -DE/DX = 0.0 ! ! A36 A(3,16,17) 99.4764 -DE/DX = 0.0 ! ! A37 A(3,16,18) 94.1876 -DE/DX = 0.0 ! ! A38 A(12,16,17) 119.0008 -DE/DX = 0.0 ! ! A39 A(12,16,18) 120.6717 -DE/DX = 0.0 ! ! A40 A(17,16,18) 115.9487 -DE/DX = 0.0 ! ! A41 A(16,18,19) 110.1641 -DE/DX = 0.0 ! ! A42 A(16,18,20) 108.06 -DE/DX = 0.0 ! ! A43 A(16,18,21) 112.8255 -DE/DX = 0.0 ! ! A44 A(19,18,20) 105.3232 -DE/DX = 0.0 ! ! A45 A(19,18,21) 110.9626 -DE/DX = 0.0 ! ! A46 A(20,18,21) 109.1837 -DE/DX = 0.0 ! ! A47 A(6,19,18) 101.6032 -DE/DX = 0.0 ! ! A48 A(14,21,18) 112.8256 -DE/DX = 0.0 ! ! A49 A(14,21,22) 108.0562 -DE/DX = 0.0 ! ! A50 A(14,21,23) 110.1662 -DE/DX = 0.0 ! ! A51 A(18,21,22) 109.1832 -DE/DX = 0.0 ! ! A52 A(18,21,23) 110.9625 -DE/DX = 0.0 ! ! A53 A(22,21,23) 105.3252 -DE/DX = 0.0 ! ! A54 A(5,23,21) 101.5804 -DE/DX = 0.0 ! ! D1 D(4,1,8,2) -136.0841 -DE/DX = 0.0 ! ! D2 D(7,1,8,2) 102.2262 -DE/DX = 0.0 ! ! D3 D(9,1,8,2) -17.215 -DE/DX = 0.0 ! ! D4 D(4,1,9,3) 136.0924 -DE/DX = 0.0 ! ! D5 D(7,1,9,3) -102.22 -DE/DX = 0.0 ! ! D6 D(8,1,9,3) 17.2213 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0077 -DE/DX = 0.0 ! ! D8 D(5,2,3,9) 148.5274 -DE/DX = 0.0 ! ! D9 D(5,2,3,16) -101.5753 -DE/DX = 0.0 ! ! D10 D(8,2,3,6) -148.5247 -DE/DX = 0.0 ! ! D11 D(8,2,3,9) 0.0103 -DE/DX = 0.0 ! ! D12 D(8,2,3,16) 109.9077 -DE/DX = 0.0 ! ! D13 D(14,2,3,6) 101.5812 -DE/DX = 0.0 ! ! D14 D(14,2,3,9) -109.8838 -DE/DX = 0.0 ! ! D15 D(14,2,3,16) 0.0135 -DE/DX = 0.0 ! ! D16 D(3,2,5,23) 73.3865 -DE/DX = 0.0 ! ! D17 D(8,2,5,23) -140.0982 -DE/DX = 0.0 ! ! D18 D(14,2,5,23) -37.0864 -DE/DX = 0.0 ! ! D19 D(3,2,8,1) 10.6834 -DE/DX = 0.0 ! ! D20 D(5,2,8,1) -141.6472 -DE/DX = 0.0 ! ! D21 D(14,2,8,1) 123.7582 -DE/DX = 0.0 ! ! D22 D(3,2,14,10) 57.0835 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) 178.2158 -DE/DX = 0.0 ! ! D24 D(3,2,14,21) -64.5853 -DE/DX = 0.0 ! ! D25 D(5,2,14,10) -174.1831 -DE/DX = 0.0 ! ! D26 D(5,2,14,15) -53.0509 -DE/DX = 0.0 ! ! D27 D(5,2,14,21) 64.148 -DE/DX = 0.0 ! ! D28 D(8,2,14,10) -57.3933 -DE/DX = 0.0 ! ! D29 D(8,2,14,15) 63.739 -DE/DX = 0.0 ! ! D30 D(8,2,14,21) -179.0621 -DE/DX = 0.0 ! ! D31 D(2,3,6,19) -73.3398 -DE/DX = 0.0 ! ! D32 D(9,3,6,19) 140.1264 -DE/DX = 0.0 ! ! D33 D(16,3,6,19) 37.1196 -DE/DX = 0.0 ! ! D34 D(2,3,9,1) -10.6995 -DE/DX = 0.0 ! ! D35 D(6,3,9,1) 141.6477 -DE/DX = 0.0 ! ! D36 D(16,3,9,1) -123.7748 -DE/DX = 0.0 ! ! D37 D(2,3,16,12) -57.108 -DE/DX = 0.0 ! ! D38 D(2,3,16,17) -178.2387 -DE/DX = 0.0 ! ! D39 D(2,3,16,18) 64.5657 -DE/DX = 0.0 ! ! D40 D(6,3,16,12) 174.1598 -DE/DX = 0.0 ! ! D41 D(6,3,16,17) 53.0291 -DE/DX = 0.0 ! ! D42 D(6,3,16,18) -64.1665 -DE/DX = 0.0 ! ! D43 D(9,3,16,12) 57.3704 -DE/DX = 0.0 ! ! D44 D(9,3,16,17) -63.7603 -DE/DX = 0.0 ! ! D45 D(9,3,16,18) 179.0442 -DE/DX = 0.0 ! ! D46 D(2,5,23,21) 19.5326 -DE/DX = 0.0 ! ! D47 D(3,6,19,18) -19.5988 -DE/DX = 0.0 ! ! D48 D(11,10,12,13) 0.0028 -DE/DX = 0.0 ! ! D49 D(11,10,12,16) -165.7513 -DE/DX = 0.0 ! ! D50 D(14,10,12,13) 165.7583 -DE/DX = 0.0 ! ! D51 D(14,10,12,16) 0.0043 -DE/DX = 0.0 ! ! D52 D(11,10,14,2) 99.6776 -DE/DX = 0.0 ! ! D53 D(11,10,14,15) -5.4607 -DE/DX = 0.0 ! ! D54 D(11,10,14,21) -161.0077 -DE/DX = 0.0 ! ! D55 D(12,10,14,2) -66.0239 -DE/DX = 0.0 ! ! D56 D(12,10,14,15) -171.1622 -DE/DX = 0.0 ! ! D57 D(12,10,14,21) 33.2908 -DE/DX = 0.0 ! ! D58 D(10,12,16,3) 66.0247 -DE/DX = 0.0 ! ! D59 D(10,12,16,17) 171.1513 -DE/DX = 0.0 ! ! D60 D(10,12,16,18) -33.2829 -DE/DX = 0.0 ! ! D61 D(13,12,16,3) -99.6754 -DE/DX = 0.0 ! ! D62 D(13,12,16,17) 5.4512 -DE/DX = 0.0 ! ! D63 D(13,12,16,18) 161.017 -DE/DX = 0.0 ! ! D64 D(2,14,21,18) 69.5052 -DE/DX = 0.0 ! ! D65 D(2,14,21,22) -169.6852 -DE/DX = 0.0 ! ! D66 D(2,14,21,23) -55.111 -DE/DX = 0.0 ! ! D67 D(10,14,21,18) -31.5613 -DE/DX = 0.0 ! ! D68 D(10,14,21,22) 89.2483 -DE/DX = 0.0 ! ! D69 D(10,14,21,23) -156.1776 -DE/DX = 0.0 ! ! D70 D(15,14,21,18) 172.182 -DE/DX = 0.0 ! ! D71 D(15,14,21,22) -67.0084 -DE/DX = 0.0 ! ! D72 D(15,14,21,23) 47.5657 -DE/DX = 0.0 ! ! D73 D(3,16,18,19) 55.0723 -DE/DX = 0.0 ! ! D74 D(3,16,18,20) 169.645 -DE/DX = 0.0 ! ! D75 D(3,16,18,21) -69.5423 -DE/DX = 0.0 ! ! D76 D(12,16,18,19) 156.1338 -DE/DX = 0.0 ! ! D77 D(12,16,18,20) -89.2935 -DE/DX = 0.0 ! ! D78 D(12,16,18,21) 31.5191 -DE/DX = 0.0 ! ! D79 D(17,16,18,19) -47.591 -DE/DX = 0.0 ! ! D80 D(17,16,18,20) 66.9817 -DE/DX = 0.0 ! ! D81 D(17,16,18,21) -172.2056 -DE/DX = 0.0 ! ! D82 D(16,18,19,6) -35.491 -DE/DX = 0.0 ! ! D83 D(20,18,19,6) -151.7894 -DE/DX = 0.0 ! ! D84 D(21,18,19,6) 90.1871 -DE/DX = 0.0 ! ! D85 D(16,18,21,14) 0.0275 -DE/DX = 0.0 ! ! D86 D(16,18,21,22) -120.1371 -DE/DX = 0.0 ! ! D87 D(16,18,21,23) 124.2074 -DE/DX = 0.0 ! ! D88 D(19,18,21,14) -124.1496 -DE/DX = 0.0 ! ! D89 D(19,18,21,22) 115.6858 -DE/DX = 0.0 ! ! D90 D(19,18,21,23) 0.0304 -DE/DX = 0.0 ! ! D91 D(20,18,21,14) 120.1971 -DE/DX = 0.0 ! ! D92 D(20,18,21,22) 0.0325 -DE/DX = 0.0 ! ! D93 D(20,18,21,23) -115.6229 -DE/DX = 0.0 ! ! D94 D(14,21,23,5) 35.5326 -DE/DX = 0.0 ! ! D95 D(18,21,23,5) -90.1472 -DE/DX = 0.0 ! ! D96 D(22,21,23,5) 151.8288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RB3LYP|6-31G(d)|C9H12O2|TTY115|23- Oct-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-3.31249995,0.27083333,0.|C,-1. 48089595,-0.42075367,-1.097941|C,-1.48094895,0.96264133,-1.097861|H,-3 .58001495,0.27073733,1.060359|H,-1.17567695,-1.07518167,-1.902925|H,-1 .17569395,1.61725933,-1.902671|H,-4.22011895,0.27094633,-0.629436|O,-2 .52247795,-0.87321067,-0.29139|O,-2.52239095,1.41492833,-0.291092|C,0. 08825905,-0.43465167,1.258972|H,-0.35516995,-0.97415067,2.092068|C,0.0 8837305,0.97677933,1.258813|H,-0.35492995,1.51653433,2.091811|C,0.3775 4705,-1.09547267,0.079269|H,0.23871105,-2.17442467,0.030818|C,0.377674 05,1.63731033,0.078958|H,0.23884005,2.71625033,0.030218|C,1.35749805,1 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