Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043272/Gau-31019.inp" -scrdir="/home/scan-user-1/run/10043272/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31020. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1144372.cx1/rwf --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.1014 1.36595 0.28622 C -1.10147 -1.366 0.2859 H -0.96316 -2.44436 0.23783 H -0.96303 2.44432 0.23843 C -2.08254 -0.77843 -0.70684 H -1.88514 -1.17161 -1.71229 H -3.08614 -1.13916 -0.4463 C -2.0823 0.77868 -0.70686 H -1.88436 1.17177 -1.71224 H -3.08589 1.13974 -0.44677 C 0.75429 -0.69184 -0.88892 C 2.58789 -0.00006 0.20751 C 0.75431 0.69205 -0.88873 H 0.44644 -1.34328 -1.69468 H 2.85653 -0.00021 1.26782 H 3.49613 -0.00004 -0.42145 H 0.44637 1.34376 -1.69424 O 1.79724 -1.1441 -0.08412 O 1.79737 1.14405 -0.08389 C -0.81347 0.70515 1.46663 H -0.37283 1.24487 2.30008 C -0.81347 -0.70549 1.46646 H -0.37278 -1.24541 2.29976 Add virtual bond connecting atoms C11 and C2 Dist= 4.34D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.34D+00. Add virtual bond connecting atoms H14 and H6 Dist= 4.42D+00. Add virtual bond connecting atoms H17 and H9 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0883 estimate D2E/DX2 ! ! R2 R(1,8) 1.5144 estimate D2E/DX2 ! ! R3 R(1,13) 2.2975 estimate D2E/DX2 ! ! R4 R(1,20) 1.3831 estimate D2E/DX2 ! ! R5 R(2,3) 1.0883 estimate D2E/DX2 ! ! R6 R(2,5) 1.5144 estimate D2E/DX2 ! ! R7 R(2,11) 2.2975 estimate D2E/DX2 ! ! R8 R(2,22) 1.3831 estimate D2E/DX2 ! ! R9 R(5,6) 1.0975 estimate D2E/DX2 ! ! R10 R(5,7) 1.0978 estimate D2E/DX2 ! ! R11 R(5,8) 1.5571 estimate D2E/DX2 ! ! R12 R(6,14) 2.338 estimate D2E/DX2 ! ! R13 R(8,9) 1.0975 estimate D2E/DX2 ! ! R14 R(8,10) 1.0978 estimate D2E/DX2 ! ! R15 R(9,17) 2.3371 estimate D2E/DX2 ! ! R16 R(11,13) 1.3839 estimate D2E/DX2 ! ! R17 R(11,14) 1.0809 estimate D2E/DX2 ! ! R18 R(11,18) 1.3928 estimate D2E/DX2 ! ! R19 R(12,15) 1.0938 estimate D2E/DX2 ! ! R20 R(12,16) 1.1048 estimate D2E/DX2 ! ! R21 R(12,18) 1.4209 estimate D2E/DX2 ! ! R22 R(12,19) 1.4209 estimate D2E/DX2 ! ! R23 R(13,17) 1.0809 estimate D2E/DX2 ! ! R24 R(13,19) 1.3929 estimate D2E/DX2 ! ! R25 R(20,21) 1.0863 estimate D2E/DX2 ! ! R26 R(20,22) 1.4106 estimate D2E/DX2 ! ! R27 R(22,23) 1.0863 estimate D2E/DX2 ! ! A1 A(4,1,8) 115.9663 estimate D2E/DX2 ! ! A2 A(4,1,13) 99.5265 estimate D2E/DX2 ! ! A3 A(4,1,20) 118.9759 estimate D2E/DX2 ! ! A4 A(8,1,13) 94.2475 estimate D2E/DX2 ! ! A5 A(8,1,20) 120.6131 estimate D2E/DX2 ! ! A6 A(13,1,20) 97.3641 estimate D2E/DX2 ! ! A7 A(3,2,5) 115.967 estimate D2E/DX2 ! ! A8 A(3,2,11) 99.5274 estimate D2E/DX2 ! ! A9 A(3,2,22) 118.9763 estimate D2E/DX2 ! ! A10 A(5,2,11) 94.2565 estimate D2E/DX2 ! ! A11 A(5,2,22) 120.6087 estimate D2E/DX2 ! ! A12 A(11,2,22) 97.3624 estimate D2E/DX2 ! ! A13 A(2,5,6) 110.1847 estimate D2E/DX2 ! ! A14 A(2,5,7) 108.0095 estimate D2E/DX2 ! ! A15 A(2,5,8) 112.8242 estimate D2E/DX2 ! ! A16 A(6,5,7) 105.3153 estimate D2E/DX2 ! ! A17 A(6,5,8) 110.9905 estimate D2E/DX2 ! ! A18 A(7,5,8) 109.1918 estimate D2E/DX2 ! ! A19 A(5,6,14) 101.4656 estimate D2E/DX2 ! ! A20 A(1,8,5) 112.8238 estimate D2E/DX2 ! ! A21 A(1,8,9) 110.1822 estimate D2E/DX2 ! ! A22 A(1,8,10) 108.0131 estimate D2E/DX2 ! ! A23 A(5,8,9) 110.9903 estimate D2E/DX2 ! ! A24 A(5,8,10) 109.1928 estimate D2E/DX2 ! ! A25 A(9,8,10) 105.3141 estimate D2E/DX2 ! ! A26 A(8,9,17) 101.4886 estimate D2E/DX2 ! ! A27 A(2,11,13) 107.0599 estimate D2E/DX2 ! ! A28 A(2,11,14) 88.5267 estimate D2E/DX2 ! ! A29 A(2,11,18) 102.3615 estimate D2E/DX2 ! ! A30 A(13,11,14) 127.0695 estimate D2E/DX2 ! ! A31 A(13,11,18) 108.9426 estimate D2E/DX2 ! ! A32 A(14,11,18) 116.6336 estimate D2E/DX2 ! ! A33 A(15,12,16) 110.4849 estimate D2E/DX2 ! ! A34 A(15,12,18) 109.6033 estimate D2E/DX2 ! ! A35 A(15,12,19) 109.6065 estimate D2E/DX2 ! ! A36 A(16,12,18) 109.9151 estimate D2E/DX2 ! ! A37 A(16,12,19) 109.9151 estimate D2E/DX2 ! ! A38 A(18,12,19) 107.2565 estimate D2E/DX2 ! ! A39 A(1,13,11) 107.0607 estimate D2E/DX2 ! ! A40 A(1,13,17) 88.5189 estimate D2E/DX2 ! ! A41 A(1,13,19) 102.3668 estimate D2E/DX2 ! ! A42 A(11,13,17) 127.0715 estimate D2E/DX2 ! ! A43 A(11,13,19) 108.9413 estimate D2E/DX2 ! ! A44 A(17,13,19) 116.6343 estimate D2E/DX2 ! ! A45 A(6,14,11) 104.2046 estimate D2E/DX2 ! ! A46 A(9,17,13) 104.2097 estimate D2E/DX2 ! ! A47 A(11,18,12) 105.891 estimate D2E/DX2 ! ! A48 A(12,19,13) 105.8932 estimate D2E/DX2 ! ! A49 A(1,20,21) 120.1231 estimate D2E/DX2 ! ! A50 A(1,20,22) 118.5337 estimate D2E/DX2 ! ! A51 A(21,20,22) 119.7967 estimate D2E/DX2 ! ! A52 A(2,22,20) 118.5325 estimate D2E/DX2 ! ! A53 A(2,22,23) 120.1244 estimate D2E/DX2 ! ! A54 A(20,22,23) 119.7963 estimate D2E/DX2 ! ! D1 D(4,1,8,5) 172.2523 estimate D2E/DX2 ! ! D2 D(4,1,8,9) 47.5886 estimate D2E/DX2 ! ! D3 D(4,1,8,10) -66.9568 estimate D2E/DX2 ! ! D4 D(13,1,8,5) 69.4984 estimate D2E/DX2 ! ! D5 D(13,1,8,9) -55.1652 estimate D2E/DX2 ! ! D6 D(13,1,8,10) -169.7107 estimate D2E/DX2 ! ! D7 D(20,1,8,5) -31.6463 estimate D2E/DX2 ! ! D8 D(20,1,8,9) -156.3099 estimate D2E/DX2 ! ! D9 D(20,1,8,10) 89.1446 estimate D2E/DX2 ! ! D10 D(4,1,13,11) 178.2109 estimate D2E/DX2 ! ! D11 D(4,1,13,17) -53.2656 estimate D2E/DX2 ! ! D12 D(4,1,13,19) 63.6983 estimate D2E/DX2 ! ! D13 D(8,1,13,11) -64.5534 estimate D2E/DX2 ! ! D14 D(8,1,13,17) 63.9701 estimate D2E/DX2 ! ! D15 D(8,1,13,19) -179.0661 estimate D2E/DX2 ! ! D16 D(20,1,13,11) 57.0803 estimate D2E/DX2 ! ! D17 D(20,1,13,17) -174.3962 estimate D2E/DX2 ! ! D18 D(20,1,13,19) -57.4323 estimate D2E/DX2 ! ! D19 D(4,1,20,21) -5.3987 estimate D2E/DX2 ! ! D20 D(4,1,20,22) -171.192 estimate D2E/DX2 ! ! D21 D(8,1,20,21) -160.795 estimate D2E/DX2 ! ! D22 D(8,1,20,22) 33.4116 estimate D2E/DX2 ! ! D23 D(13,1,20,21) 99.8095 estimate D2E/DX2 ! ! D24 D(13,1,20,22) -65.9838 estimate D2E/DX2 ! ! D25 D(3,2,5,6) -47.563 estimate D2E/DX2 ! ! D26 D(3,2,5,7) 66.9833 estimate D2E/DX2 ! ! D27 D(3,2,5,8) -172.2292 estimate D2E/DX2 ! ! D28 D(11,2,5,6) 55.1966 estimate D2E/DX2 ! ! D29 D(11,2,5,7) 169.7429 estimate D2E/DX2 ! ! D30 D(11,2,5,8) -69.4695 estimate D2E/DX2 ! ! D31 D(22,2,5,6) 156.344 estimate D2E/DX2 ! ! D32 D(22,2,5,7) -89.1096 estimate D2E/DX2 ! ! D33 D(22,2,5,8) 31.6779 estimate D2E/DX2 ! ! D34 D(3,2,11,13) -178.2109 estimate D2E/DX2 ! ! D35 D(3,2,11,14) 53.2651 estimate D2E/DX2 ! ! D36 D(3,2,11,18) -63.6994 estimate D2E/DX2 ! ! D37 D(5,2,11,13) 64.5506 estimate D2E/DX2 ! ! D38 D(5,2,11,14) -63.9735 estimate D2E/DX2 ! ! D39 D(5,2,11,18) 179.0621 estimate D2E/DX2 ! ! D40 D(22,2,11,13) -57.0801 estimate D2E/DX2 ! ! D41 D(22,2,11,14) 174.3959 estimate D2E/DX2 ! ! D42 D(22,2,11,18) 57.4314 estimate D2E/DX2 ! ! D43 D(3,2,22,20) 171.1945 estimate D2E/DX2 ! ! D44 D(3,2,22,23) 5.4022 estimate D2E/DX2 ! ! D45 D(5,2,22,20) -33.4178 estimate D2E/DX2 ! ! D46 D(5,2,22,23) 160.7898 estimate D2E/DX2 ! ! D47 D(11,2,22,20) 65.9863 estimate D2E/DX2 ! ! D48 D(11,2,22,23) -99.8061 estimate D2E/DX2 ! ! D49 D(2,5,6,14) -35.5825 estimate D2E/DX2 ! ! D50 D(7,5,6,14) -151.8275 estimate D2E/DX2 ! ! D51 D(8,5,6,14) 90.1295 estimate D2E/DX2 ! ! D52 D(2,5,8,1) -0.0205 estimate D2E/DX2 ! ! D53 D(2,5,8,9) 124.2006 estimate D2E/DX2 ! ! D54 D(2,5,8,10) -120.1359 estimate D2E/DX2 ! ! D55 D(6,5,8,1) -124.2453 estimate D2E/DX2 ! ! D56 D(6,5,8,9) -0.0242 estimate D2E/DX2 ! ! D57 D(6,5,8,10) 115.6392 estimate D2E/DX2 ! ! D58 D(7,5,8,1) 120.0902 estimate D2E/DX2 ! ! D59 D(7,5,8,9) -115.6888 estimate D2E/DX2 ! ! D60 D(7,5,8,10) -0.0253 estimate D2E/DX2 ! ! D61 D(5,6,14,11) -19.356 estimate D2E/DX2 ! ! D62 D(1,8,9,17) 35.5593 estimate D2E/DX2 ! ! D63 D(5,8,9,17) -90.1502 estimate D2E/DX2 ! ! D64 D(10,8,9,17) 151.8066 estimate D2E/DX2 ! ! D65 D(8,9,17,13) 19.3867 estimate D2E/DX2 ! ! D66 D(2,11,13,1) -0.0006 estimate D2E/DX2 ! ! D67 D(2,11,13,17) -101.4191 estimate D2E/DX2 ! ! D68 D(2,11,13,19) 110.0087 estimate D2E/DX2 ! ! D69 D(14,11,13,1) 101.4267 estimate D2E/DX2 ! ! D70 D(14,11,13,17) 0.0082 estimate D2E/DX2 ! ! D71 D(14,11,13,19) -148.5641 estimate D2E/DX2 ! ! D72 D(18,11,13,1) -110.004 estimate D2E/DX2 ! ! D73 D(18,11,13,17) 148.5775 estimate D2E/DX2 ! ! D74 D(18,11,13,19) 0.0052 estimate D2E/DX2 ! ! D75 D(2,11,14,6) 37.0142 estimate D2E/DX2 ! ! D76 D(13,11,14,6) -73.3734 estimate D2E/DX2 ! ! D77 D(18,11,14,6) 140.1154 estimate D2E/DX2 ! ! D78 D(2,11,18,12) -123.7637 estimate D2E/DX2 ! ! D79 D(13,11,18,12) -10.6381 estimate D2E/DX2 ! ! D80 D(14,11,18,12) 141.6212 estimate D2E/DX2 ! ! D81 D(15,12,18,11) 136.0415 estimate D2E/DX2 ! ! D82 D(16,12,18,11) -102.3472 estimate D2E/DX2 ! ! D83 D(19,12,18,11) 17.1189 estimate D2E/DX2 ! ! D84 D(15,12,19,13) -136.0365 estimate D2E/DX2 ! ! D85 D(16,12,19,13) 102.3502 estimate D2E/DX2 ! ! D86 D(18,12,19,13) -17.116 estimate D2E/DX2 ! ! D87 D(1,13,17,9) -37.0297 estimate D2E/DX2 ! ! D88 D(11,13,17,9) 73.3532 estimate D2E/DX2 ! ! D89 D(19,13,17,9) -140.1329 estimate D2E/DX2 ! ! D90 D(1,13,19,12) 123.7589 estimate D2E/DX2 ! ! D91 D(11,13,19,12) 10.6304 estimate D2E/DX2 ! ! D92 D(17,13,19,12) -141.632 estimate D2E/DX2 ! ! D93 D(1,20,22,2) -0.0031 estimate D2E/DX2 ! ! D94 D(1,20,22,23) 165.837 estimate D2E/DX2 ! ! D95 D(21,20,22,2) -165.844 estimate D2E/DX2 ! ! D96 D(21,20,22,23) -0.0038 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101397 1.365954 0.286220 2 6 0 -1.101472 -1.365995 0.285896 3 1 0 -0.963159 -2.444358 0.237829 4 1 0 -0.963028 2.444324 0.238433 5 6 0 -2.082544 -0.778431 -0.706840 6 1 0 -1.885144 -1.171610 -1.712289 7 1 0 -3.086138 -1.139161 -0.446300 8 6 0 -2.082303 0.778678 -0.706859 9 1 0 -1.884355 1.171769 -1.712239 10 1 0 -3.085894 1.139742 -0.446773 11 6 0 0.754289 -0.691835 -0.888924 12 6 0 2.587886 -0.000064 0.207506 13 6 0 0.754308 0.692051 -0.888734 14 1 0 0.446442 -1.343282 -1.694679 15 1 0 2.856534 -0.000214 1.267819 16 1 0 3.496131 -0.000039 -0.421453 17 1 0 0.446373 1.343757 -1.694242 18 8 0 1.797239 -1.144104 -0.084122 19 8 0 1.797366 1.144047 -0.083886 20 6 0 -0.813465 0.705146 1.466627 21 1 0 -0.372830 1.244866 2.300078 22 6 0 -0.813469 -0.705493 1.466459 23 1 0 -0.372780 -1.245406 2.299755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731949 0.000000 3 H 3.813126 1.088259 0.000000 4 H 1.088261 3.813129 4.888682 0.000000 5 C 2.558751 1.514351 2.218273 3.540199 0.000000 6 H 3.323782 2.155150 2.504577 4.210771 1.097490 7 H 3.278930 2.127549 2.584301 4.221116 1.097820 8 C 1.514356 2.558752 3.540181 2.218272 1.557109 9 H 2.155126 3.323506 4.210432 2.504668 2.203040 10 H 2.127599 3.279246 4.221428 2.584183 2.180306 11 C 3.009822 2.297508 2.700099 3.749081 2.843989 12 C 3.934846 3.934879 4.311080 4.311030 4.822323 13 C 2.297456 3.009855 3.749120 2.700039 3.200489 14 H 3.695907 2.513808 2.633236 4.479898 2.773203 15 H 4.300601 4.300621 4.650244 4.650210 5.375815 16 H 4.848093 4.848106 5.127828 5.127812 5.639943 17 H 2.513626 3.695880 4.479899 2.633038 3.445877 18 O 3.852225 2.930644 3.068242 4.538715 3.946417 19 O 2.930708 3.852312 4.538794 3.068287 4.374665 20 C 1.383088 2.401395 3.384040 2.134378 2.921561 21 H 2.145017 3.377047 4.267521 2.457115 4.007294 22 C 2.401408 1.383090 2.134383 3.384045 2.517757 23 H 3.377041 2.145032 2.457147 4.267499 3.490125 6 7 8 9 10 6 H 0.000000 7 H 1.745327 0.000000 8 C 2.203040 2.180294 0.000000 9 H 2.343379 2.896080 1.097494 0.000000 10 H 2.895804 2.278903 1.097819 1.745315 0.000000 11 C 2.806193 3.891644 3.200283 3.333663 4.277520 12 C 5.006609 5.824050 4.822154 5.005952 5.824004 13 C 3.334394 4.277629 2.843755 2.805500 3.891389 14 H 2.337964 3.752231 3.445730 3.429053 4.494449 15 H 5.721601 6.288939 5.375699 5.721042 6.289020 16 H 5.656585 6.680156 5.639750 5.655872 6.680030 17 H 3.429777 4.494538 2.772804 2.337134 3.751628 18 O 4.026367 4.896792 4.374441 4.644154 5.403004 19 O 4.644873 5.403054 3.946317 4.025838 4.896727 20 C 3.843984 3.496541 2.517816 3.386699 3.002317 21 H 4.921945 4.537424 3.490172 4.288209 3.862248 22 C 3.386767 3.001956 2.921646 3.843830 3.497036 23 H 4.288262 3.861919 4.007382 4.921757 4.537988 11 12 13 14 15 11 C 0.000000 12 C 2.245614 0.000000 13 C 1.383886 2.245612 0.000000 14 H 1.080923 3.163594 2.210635 0.000000 15 H 3.090196 1.093817 3.090195 4.048305 0.000000 16 H 2.866149 1.104762 2.866171 3.567353 1.806301 17 H 2.210652 3.163634 1.080920 2.687039 4.048326 18 O 1.392838 1.420914 2.259772 2.111449 2.063573 19 O 2.259770 1.420852 1.392857 3.256755 2.063559 20 C 3.155634 3.694847 2.829454 3.972062 3.742452 21 H 3.897556 3.833347 3.427035 4.829886 3.611727 22 C 2.829467 3.694835 3.155628 3.462217 3.742432 23 H 3.427010 3.833266 3.897503 4.078751 3.611629 16 17 18 19 20 16 H 0.000000 17 H 3.567465 0.000000 18 O 2.075792 3.256805 0.000000 19 O 2.075738 2.111472 2.288151 0.000000 20 C 4.757599 3.462096 3.555323 3.068088 0.000000 21 H 4.891358 4.078660 4.012579 3.225399 1.086323 22 C 4.757576 3.971984 3.067976 3.555394 1.410639 23 H 4.891256 4.829781 3.225231 4.012576 2.166324 21 22 23 21 H 0.000000 22 C 2.166330 0.000000 23 H 2.490272 1.086322 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 -1.101397 1.365954 0.286220 2 6 0 -1.101472 -1.365995 0.285896 3 1 0 -0.963159 -2.444358 0.237829 4 1 0 -0.963028 2.444324 0.238433 5 6 0 -2.082544 -0.778431 -0.706840 6 1 0 -1.885144 -1.171610 -1.712289 7 1 0 -3.086138 -1.139161 -0.446300 8 6 0 -2.082303 0.778678 -0.706859 9 1 0 -1.884355 1.171769 -1.712239 10 1 0 -3.085894 1.139742 -0.446773 11 6 0 0.754289 -0.691835 -0.888924 12 6 0 2.587886 -0.000064 0.207506 13 6 0 0.754308 0.692051 -0.888734 14 1 0 0.446442 -1.343282 -1.694679 15 1 0 2.856534 -0.000214 1.267819 16 1 0 3.496131 -0.000039 -0.421453 17 1 0 0.446373 1.343757 -1.694242 18 8 0 1.797239 -1.144104 -0.084122 19 8 0 1.797366 1.144047 -0.083886 20 6 0 -0.813465 0.705146 1.466627 21 1 0 -0.372830 1.244866 2.300078 22 6 0 -0.813469 -0.705493 1.466459 23 1 0 -0.372780 -1.245406 2.299755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547035 0.9995141 0.9277732 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2860186302 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.508383899 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32862 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13047 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53150 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73180 0.73724 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03543 1.05393 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17505 1.18894 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29163 1.29974 1.35117 1.35529 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43947 1.46726 1.52501 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63177 1.67227 1.69166 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89308 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94404 1.94934 1.96434 Alpha virt. eigenvalues -- 1.97911 2.00676 2.00979 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05551 2.08376 2.10160 2.14052 2.17035 Alpha virt. eigenvalues -- 2.17829 2.24471 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45239 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48474 2.49922 2.53074 2.54298 Alpha virt. eigenvalues -- 2.55441 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65630 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74493 2.76871 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78802 2.85034 2.86850 2.89115 2.92682 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05993 3.08745 3.13858 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06088 4.19340 Alpha virt. eigenvalues -- 4.25304 4.38481 4.40766 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967479 -0.024130 0.000183 0.372388 -0.037164 0.001762 2 C -0.024130 4.967491 0.372389 0.000183 0.370076 -0.037310 3 H 0.000183 0.372389 0.641150 -0.000004 -0.051644 -0.001714 4 H 0.372388 0.000183 -0.000004 0.641150 0.005274 -0.000169 5 C -0.037164 0.370076 -0.051644 0.005274 4.967725 0.365189 6 H 0.001762 -0.037310 -0.001714 -0.000169 0.365189 0.660555 7 H 0.002361 -0.035079 -0.000861 -0.000116 0.378319 -0.043607 8 C 0.370085 -0.037159 0.005274 -0.051646 0.332937 -0.029229 9 H -0.037326 0.001758 -0.000169 -0.001709 -0.029229 -0.012933 10 H -0.035070 0.002365 -0.000116 -0.000865 -0.035252 0.004888 11 C -0.006196 0.111972 -0.008893 0.001023 -0.016306 -0.005760 12 C 0.001016 0.001017 -0.000071 -0.000071 0.000009 -0.000011 13 C 0.111975 -0.006189 0.001023 -0.008895 -0.008330 0.000505 14 H 0.001523 -0.024666 -0.000276 -0.000047 -0.002763 0.007389 15 H 0.000222 0.000222 0.000004 0.000004 -0.000003 -0.000001 16 H -0.000104 -0.000104 0.000000 0.000000 0.000003 0.000001 17 H -0.024674 0.001522 -0.000047 -0.000276 0.000206 -0.000488 18 O -0.000027 -0.020549 0.000674 -0.000014 0.000340 0.000146 19 O -0.020548 -0.000027 -0.000014 0.000674 0.000182 -0.000005 20 C 0.559894 -0.045036 0.007073 -0.037073 -0.028525 0.000902 21 H -0.047153 0.005745 -0.000153 -0.008520 -0.000059 0.000016 22 C -0.045030 0.559877 -0.037075 0.007073 -0.029267 0.003702 23 H 0.005744 -0.047153 -0.008519 -0.000153 0.005447 -0.000195 7 8 9 10 11 12 1 C 0.002361 0.370085 -0.037326 -0.035070 -0.006196 0.001016 2 C -0.035079 -0.037159 0.001758 0.002365 0.111972 0.001017 3 H -0.000861 0.005274 -0.000169 -0.000116 -0.008893 -0.000071 4 H -0.000116 -0.051646 -0.001709 -0.000865 0.001023 -0.000071 5 C 0.378319 0.332937 -0.029229 -0.035252 -0.016306 0.000009 6 H -0.043607 -0.029229 -0.012933 0.004888 -0.005760 -0.000011 7 H 0.635974 -0.035256 0.004891 -0.012370 0.002052 0.000000 8 C -0.035256 4.967741 0.365180 0.378312 -0.008329 0.000009 9 H 0.004891 0.365180 0.660590 -0.043611 0.000505 -0.000011 10 H -0.012370 0.378312 -0.043611 0.635980 0.000407 0.000000 11 C 0.002052 -0.008329 0.000505 0.000407 4.863864 -0.060596 12 C 0.000000 0.000009 -0.000011 0.000000 -0.060596 4.533652 13 C 0.000406 -0.016308 -0.005772 0.002053 0.509244 -0.060598 14 H -0.000261 0.000206 -0.000489 0.000013 0.375798 0.005298 15 H 0.000000 -0.000003 -0.000001 0.000000 0.004915 0.379871 16 H 0.000000 0.000003 0.000001 0.000000 0.004742 0.354450 17 H 0.000013 -0.002771 0.007401 -0.000262 -0.044831 0.005298 18 O -0.000026 0.000181 -0.000005 -0.000001 0.229504 0.265477 19 O -0.000001 0.000339 0.000147 -0.000026 -0.041711 0.265497 20 C 0.001869 -0.029268 0.003700 -0.005949 -0.027199 0.002103 21 H -0.000002 0.005447 -0.000195 -0.000057 0.000268 0.000110 22 C -0.005957 -0.028530 0.000902 0.001866 -0.014382 0.002103 23 H -0.000057 -0.000059 0.000016 -0.000001 -0.000075 0.000110 13 14 15 16 17 18 1 C 0.111975 0.001523 0.000222 -0.000104 -0.024674 -0.000027 2 C -0.006189 -0.024666 0.000222 -0.000104 0.001522 -0.020549 3 H 0.001023 -0.000276 0.000004 0.000000 -0.000047 0.000674 4 H -0.008895 -0.000047 0.000004 0.000000 -0.000276 -0.000014 5 C -0.008330 -0.002763 -0.000003 0.000003 0.000206 0.000340 6 H 0.000505 0.007389 -0.000001 0.000001 -0.000488 0.000146 7 H 0.000406 -0.000261 0.000000 0.000000 0.000013 -0.000026 8 C -0.016308 0.000206 -0.000003 0.000003 -0.002771 0.000181 9 H -0.005772 -0.000489 -0.000001 0.000001 0.007401 -0.000005 10 H 0.002053 0.000013 0.000000 0.000000 -0.000262 -0.000001 11 C 0.509244 0.375798 0.004915 0.004742 -0.044831 0.229504 12 C -0.060598 0.005298 0.379871 0.354450 0.005298 0.265477 13 C 4.863880 -0.044834 0.004914 0.004742 0.375788 -0.041710 14 H -0.044834 0.596145 -0.000319 0.000718 -0.000350 -0.033544 15 H 0.004914 -0.000319 0.635424 -0.069601 -0.000319 -0.033608 16 H 0.004742 0.000718 -0.069601 0.717098 0.000718 -0.049995 17 H 0.375788 -0.000350 -0.000319 0.000718 0.596145 0.002105 18 O -0.041710 -0.033544 -0.033608 -0.049995 0.002105 8.217367 19 O 0.229503 0.002105 -0.033608 -0.050003 -0.033540 -0.045898 20 C -0.014381 0.001154 -0.000030 0.000171 -0.000235 0.002490 21 H -0.000075 0.000012 0.000092 0.000002 -0.000106 -0.000014 22 C -0.027203 -0.000235 -0.000030 0.000171 0.001155 0.001434 23 H 0.000268 -0.000106 0.000092 0.000002 0.000012 0.000501 19 20 21 22 23 1 C -0.020548 0.559894 -0.047153 -0.045030 0.005744 2 C -0.000027 -0.045036 0.005745 0.559877 -0.047153 3 H -0.000014 0.007073 -0.000153 -0.037075 -0.008519 4 H 0.000674 -0.037073 -0.008520 0.007073 -0.000153 5 C 0.000182 -0.028525 -0.000059 -0.029267 0.005447 6 H -0.000005 0.000902 0.000016 0.003702 -0.000195 7 H -0.000001 0.001869 -0.000002 -0.005957 -0.000057 8 C 0.000339 -0.029268 0.005447 -0.028530 -0.000059 9 H 0.000147 0.003700 -0.000195 0.000902 0.000016 10 H -0.000026 -0.005949 -0.000057 0.001866 -0.000001 11 C -0.041711 -0.027199 0.000268 -0.014382 -0.000075 12 C 0.265497 0.002103 0.000110 0.002103 0.000110 13 C 0.229503 -0.014381 -0.000075 -0.027203 0.000268 14 H 0.002105 0.001154 0.000012 -0.000235 -0.000106 15 H -0.033608 -0.000030 0.000092 -0.000030 0.000092 16 H -0.050003 0.000171 0.000002 0.000171 0.000002 17 H -0.033540 -0.000235 -0.000106 0.001155 0.000012 18 O -0.045898 0.002490 -0.000014 0.001434 0.000501 19 O 8.217350 0.001433 0.000500 0.002490 -0.000014 20 C 0.001433 4.818130 0.376925 0.515916 -0.048274 21 H 0.000500 0.376925 0.643526 -0.048276 -0.007616 22 C 0.002490 0.515916 -0.048276 4.818166 0.376925 23 H -0.000014 -0.048274 -0.007616 0.376925 0.643521 Mulliken charges: 1 1 C -0.117212 2 C -0.117216 3 H 0.081785 4 H 0.081787 5 C -0.187164 6 H 0.086368 7 H 0.107706 8 C -0.187159 9 H 0.086358 10 H 0.107694 11 C 0.129984 12 C 0.305337 13 C 0.129993 14 H 0.117529 15 H 0.111763 16 H 0.086985 17 H 0.117534 18 O -0.494831 19 O -0.494825 20 C -0.055790 21 H 0.079583 22 C -0.055796 23 H 0.079584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035424 2 C -0.035430 5 C 0.006911 8 C 0.006893 11 C 0.247513 12 C 0.504086 13 C 0.247527 18 O -0.494831 19 O -0.494825 20 C 0.023793 22 C 0.023788 Electronic spatial extent (au): = 1484.5343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= 0.0003 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4510 YY= -66.3478 ZZ= -62.1798 XY= -0.0005 XZ= 2.8321 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= -0.0005 XZ= 2.8321 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8760 YYY= 0.0017 ZZZ= -0.9542 XYY= -4.1263 XXY= -0.0010 XXZ= 0.4495 XZZ= 10.9232 YZZ= -0.0013 YYZ= -2.7882 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8490 YYYY= -453.9214 ZZZZ= -375.3080 XXXY= -0.0069 XXXZ= 18.8837 YYYX= 0.0006 YYYZ= 0.0001 ZZZX= 10.4148 ZZZY= 0.0049 XXYY= -281.2540 XXZZ= -254.8953 YYZZ= -134.6244 XXYZ= -0.0019 YYXZ= 1.2664 ZZXY= -0.0005 N-N= 6.492860186302D+02 E-N=-2.463728602713D+03 KE= 4.958946517680D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001676 0.000001912 -0.000002463 2 6 -0.000001686 -0.000002078 0.000004289 3 1 0.000000823 -0.000000413 0.000000155 4 1 -0.000000596 -0.000000082 0.000000439 5 6 0.000001050 0.000002213 -0.000002575 6 1 0.000002073 0.000000742 -0.000001102 7 1 -0.000000171 0.000000365 -0.000001847 8 6 0.000000051 0.000000190 -0.000001832 9 1 -0.000000537 0.000000054 -0.000001290 10 1 0.000000507 -0.000001520 0.000000085 11 6 -0.000002295 0.000000772 -0.000002637 12 6 -0.000003466 -0.000021642 -0.000000766 13 6 0.000014363 -0.000001678 0.000004545 14 1 -0.000004188 -0.000000175 0.000001812 15 1 0.000000201 0.000001118 0.000002683 16 1 0.000001319 -0.000001889 0.000003689 17 1 0.000004601 -0.000000678 -0.000001527 18 8 0.000009991 0.000012134 0.000002034 19 8 -0.000020036 0.000011845 -0.000001477 20 6 -0.000000139 -0.000000076 0.000000564 21 1 -0.000001452 -0.000000390 0.000000126 22 6 0.000003278 -0.000000288 -0.000003269 23 1 -0.000002016 -0.000000434 0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021642 RMS 0.000004948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013758 RMS 0.000001893 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00670 0.01393 0.01603 0.01984 0.02168 Eigenvalues --- 0.02269 0.02298 0.02675 0.02797 0.03234 Eigenvalues --- 0.03286 0.03612 0.03858 0.03910 0.04486 Eigenvalues --- 0.04562 0.04857 0.05144 0.05314 0.05319 Eigenvalues --- 0.06055 0.06553 0.06656 0.07123 0.07130 Eigenvalues --- 0.07395 0.07696 0.08804 0.09599 0.10017 Eigenvalues --- 0.10233 0.10994 0.11088 0.11734 0.12052 Eigenvalues --- 0.14236 0.15383 0.15608 0.17225 0.18415 Eigenvalues --- 0.23405 0.25031 0.27645 0.31848 0.31949 Eigenvalues --- 0.33161 0.33502 0.33924 0.33924 0.34375 Eigenvalues --- 0.34413 0.34694 0.35014 0.35015 0.35241 Eigenvalues --- 0.35241 0.37451 0.39998 0.42799 0.43571 Eigenvalues --- 0.44279 0.46583 0.47579 RFO step: Lambda= 0.00000000D+00 EMin= 6.70196589D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R2 2.86172 0.00000 0.00000 0.00000 0.00000 2.86171 R3 4.34156 0.00000 0.00000 0.00002 0.00002 4.34158 R4 2.61366 0.00000 0.00000 0.00000 0.00000 2.61366 R5 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R6 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R7 4.34166 0.00000 0.00000 -0.00002 -0.00002 4.34164 R8 2.61366 0.00000 0.00000 0.00000 0.00000 2.61366 R9 2.07396 0.00000 0.00000 0.00000 0.00000 2.07395 R10 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R11 2.94251 0.00000 0.00000 -0.00001 -0.00001 2.94250 R12 4.41811 0.00000 0.00000 -0.00007 -0.00007 4.41804 R13 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R14 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R15 4.41654 0.00000 0.00000 0.00010 0.00010 4.41664 R16 2.61517 0.00000 0.00000 0.00000 0.00000 2.61516 R17 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R18 2.63208 0.00000 0.00000 0.00000 0.00000 2.63209 R19 2.06701 0.00000 0.00000 0.00000 0.00000 2.06702 R20 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 R21 2.68514 -0.00001 0.00000 -0.00003 -0.00003 2.68511 R22 2.68502 0.00001 0.00000 0.00003 0.00003 2.68505 R23 2.04264 0.00000 0.00000 0.00000 0.00000 2.04264 R24 2.63212 -0.00001 0.00000 -0.00002 -0.00002 2.63210 R25 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R26 2.66572 0.00000 0.00000 0.00000 0.00000 2.66572 R27 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 A1 2.02399 0.00000 0.00000 0.00000 0.00000 2.02400 A2 1.73706 0.00000 0.00000 0.00001 0.00001 1.73708 A3 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A4 1.64493 0.00000 0.00000 0.00001 0.00001 1.64494 A5 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 A6 1.69932 0.00000 0.00000 -0.00002 -0.00002 1.69931 A7 2.02401 0.00000 0.00000 0.00001 0.00001 2.02401 A8 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A9 2.07653 0.00000 0.00000 0.00000 0.00000 2.07653 A10 1.64509 0.00000 0.00000 -0.00001 -0.00001 1.64508 A11 2.10502 0.00000 0.00000 0.00001 0.00001 2.10502 A12 1.69929 0.00000 0.00000 -0.00001 -0.00001 1.69928 A13 1.92309 0.00000 0.00000 0.00001 0.00001 1.92309 A14 1.88512 0.00000 0.00000 0.00000 0.00000 1.88512 A15 1.96915 0.00000 0.00000 0.00001 0.00001 1.96916 A16 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A17 1.93715 0.00000 0.00000 -0.00001 -0.00001 1.93714 A18 1.90576 0.00000 0.00000 -0.00001 -0.00001 1.90575 A19 1.77091 0.00000 0.00000 0.00000 0.00000 1.77091 A20 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A21 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A22 1.88518 0.00000 0.00000 -0.00001 -0.00001 1.88518 A23 1.93715 0.00000 0.00000 0.00001 0.00001 1.93715 A24 1.90577 0.00000 0.00000 -0.00001 -0.00001 1.90576 A25 1.83808 0.00000 0.00000 0.00002 0.00002 1.83809 A26 1.77131 0.00000 0.00000 -0.00001 -0.00001 1.77130 A27 1.86855 0.00000 0.00000 0.00001 0.00001 1.86856 A28 1.54508 0.00000 0.00000 -0.00001 -0.00001 1.54507 A29 1.78655 0.00000 0.00000 -0.00001 -0.00001 1.78654 A30 2.21778 0.00000 0.00000 0.00001 0.00001 2.21779 A31 1.90141 0.00000 0.00000 -0.00001 -0.00001 1.90140 A32 2.03564 0.00000 0.00000 0.00001 0.00001 2.03565 A33 1.92833 0.00000 0.00000 -0.00001 -0.00001 1.92831 A34 1.91294 0.00000 0.00000 0.00001 0.00001 1.91295 A35 1.91300 0.00000 0.00000 -0.00001 -0.00001 1.91299 A36 1.91838 0.00000 0.00000 -0.00001 -0.00001 1.91837 A37 1.91838 0.00000 0.00000 0.00002 0.00002 1.91840 A38 1.87198 0.00000 0.00000 0.00000 0.00000 1.87198 A39 1.86856 0.00000 0.00000 -0.00001 -0.00001 1.86856 A40 1.54495 0.00000 0.00000 0.00001 0.00001 1.54496 A41 1.78664 0.00000 0.00000 -0.00005 -0.00005 1.78659 A42 2.21782 0.00000 0.00000 -0.00001 -0.00001 2.21781 A43 1.90138 0.00000 0.00000 0.00002 0.00002 1.90140 A44 2.03565 0.00000 0.00000 0.00001 0.00001 2.03566 A45 1.81871 0.00000 0.00000 0.00001 0.00001 1.81872 A46 1.81880 0.00000 0.00000 -0.00002 -0.00002 1.81879 A47 1.84815 0.00000 0.00000 0.00001 0.00001 1.84816 A48 1.84818 0.00000 0.00000 -0.00001 -0.00001 1.84817 A49 2.09654 0.00000 0.00000 0.00000 0.00000 2.09655 A50 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 A51 2.09085 0.00000 0.00000 0.00000 0.00000 2.09084 A52 2.06878 0.00000 0.00000 0.00000 0.00000 2.06879 A53 2.09657 0.00000 0.00000 0.00000 0.00000 2.09657 A54 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 D1 3.00637 0.00000 0.00000 0.00000 0.00000 3.00637 D2 0.83058 0.00000 0.00000 -0.00001 -0.00001 0.83057 D3 -1.16862 0.00000 0.00000 -0.00002 -0.00002 -1.16864 D4 1.21298 0.00000 0.00000 -0.00002 -0.00002 1.21296 D5 -0.96281 0.00000 0.00000 -0.00003 -0.00003 -0.96284 D6 -2.96201 0.00000 0.00000 -0.00004 -0.00004 -2.96205 D7 -0.55233 0.00000 0.00000 -0.00001 -0.00001 -0.55234 D8 -2.72812 0.00000 0.00000 -0.00001 -0.00001 -2.72813 D9 1.55587 0.00000 0.00000 -0.00003 -0.00003 1.55584 D10 3.11037 0.00000 0.00000 0.00001 0.00001 3.11038 D11 -0.92966 0.00000 0.00000 0.00001 0.00001 -0.92965 D12 1.11174 0.00000 0.00000 0.00002 0.00002 1.11176 D13 -1.12667 0.00000 0.00000 0.00002 0.00002 -1.12665 D14 1.11649 0.00000 0.00000 0.00001 0.00001 1.11650 D15 -3.12529 0.00000 0.00000 0.00002 0.00002 -3.12527 D16 0.99624 0.00000 0.00000 0.00002 0.00002 0.99626 D17 -3.04379 0.00000 0.00000 0.00001 0.00001 -3.04377 D18 -1.00238 0.00000 0.00000 0.00002 0.00002 -1.00236 D19 -0.09422 0.00000 0.00000 0.00000 0.00000 -0.09422 D20 -2.98786 0.00000 0.00000 0.00000 0.00000 -2.98786 D21 -2.80640 0.00000 0.00000 0.00000 0.00000 -2.80640 D22 0.58314 0.00000 0.00000 0.00001 0.00001 0.58315 D23 1.74200 0.00000 0.00000 0.00000 0.00000 1.74201 D24 -1.15163 0.00000 0.00000 0.00001 0.00001 -1.15163 D25 -0.83013 0.00000 0.00000 -0.00001 -0.00001 -0.83014 D26 1.16908 0.00000 0.00000 -0.00001 -0.00001 1.16907 D27 -3.00597 0.00000 0.00000 -0.00001 -0.00001 -3.00598 D28 0.96336 0.00000 0.00000 -0.00002 -0.00002 0.96335 D29 2.96257 0.00000 0.00000 -0.00001 -0.00001 2.96256 D30 -1.21247 0.00000 0.00000 -0.00002 -0.00002 -1.21249 D31 2.72872 0.00000 0.00000 -0.00004 -0.00004 2.72868 D32 -1.55526 0.00000 0.00000 -0.00003 -0.00003 -1.55529 D33 0.55288 0.00000 0.00000 -0.00004 -0.00004 0.55284 D34 -3.11037 0.00000 0.00000 0.00002 0.00002 -3.11035 D35 0.92965 0.00000 0.00000 0.00001 0.00001 0.92966 D36 -1.11176 0.00000 0.00000 0.00001 0.00001 -1.11176 D37 1.12662 0.00000 0.00000 0.00001 0.00001 1.12663 D38 -1.11655 0.00000 0.00000 0.00001 0.00001 -1.11654 D39 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D40 -0.99624 0.00000 0.00000 0.00001 0.00001 -0.99622 D41 3.04378 0.00000 0.00000 0.00001 0.00001 3.04379 D42 1.00237 0.00000 0.00000 0.00000 0.00000 1.00237 D43 2.98791 0.00000 0.00000 0.00001 0.00001 2.98792 D44 0.09429 0.00000 0.00000 -0.00003 -0.00003 0.09426 D45 -0.58325 0.00000 0.00000 0.00004 0.00004 -0.58321 D46 2.80631 0.00000 0.00000 0.00000 0.00000 2.80632 D47 1.15168 0.00000 0.00000 0.00002 0.00002 1.15170 D48 -1.74194 0.00000 0.00000 -0.00002 -0.00002 -1.74196 D49 -0.62103 0.00000 0.00000 0.00001 0.00001 -0.62102 D50 -2.64989 0.00000 0.00000 0.00001 0.00001 -2.64988 D51 1.57306 0.00000 0.00000 0.00002 0.00002 1.57308 D52 -0.00036 0.00000 0.00000 0.00002 0.00002 -0.00034 D53 2.16771 0.00000 0.00000 0.00002 0.00002 2.16773 D54 -2.09677 0.00000 0.00000 0.00004 0.00004 -2.09673 D55 -2.16849 0.00000 0.00000 0.00001 0.00001 -2.16848 D56 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00041 D57 2.01829 0.00000 0.00000 0.00003 0.00003 2.01831 D58 2.09597 0.00000 0.00000 0.00002 0.00002 2.09599 D59 -2.01915 0.00000 0.00000 0.00002 0.00002 -2.01913 D60 -0.00044 0.00000 0.00000 0.00004 0.00004 -0.00040 D61 -0.33783 0.00000 0.00000 -0.00002 -0.00002 -0.33785 D62 0.62063 0.00000 0.00000 0.00002 0.00002 0.62065 D63 -1.57342 0.00000 0.00000 0.00002 0.00002 -1.57340 D64 2.64952 0.00000 0.00000 0.00002 0.00002 2.64954 D65 0.33836 0.00000 0.00000 -0.00002 -0.00002 0.33834 D66 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D67 -1.77010 0.00000 0.00000 -0.00003 -0.00003 -1.77012 D68 1.92001 0.00000 0.00000 -0.00007 -0.00007 1.91995 D69 1.77023 0.00000 0.00000 -0.00002 -0.00002 1.77021 D70 0.00014 0.00000 0.00000 -0.00003 -0.00003 0.00011 D71 -2.59293 0.00000 0.00000 -0.00007 -0.00007 -2.59300 D72 -1.91993 0.00000 0.00000 -0.00001 -0.00001 -1.91994 D73 2.59317 0.00000 0.00000 -0.00001 -0.00001 2.59315 D74 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00004 D75 0.64602 0.00000 0.00000 0.00001 0.00001 0.64603 D76 -1.28061 0.00000 0.00000 0.00001 0.00001 -1.28060 D77 2.44548 0.00000 0.00000 0.00000 0.00000 2.44547 D78 -2.16008 0.00000 0.00000 0.00005 0.00005 -2.16003 D79 -0.18567 0.00000 0.00000 0.00006 0.00006 -0.18561 D80 2.47176 0.00000 0.00000 0.00007 0.00007 2.47182 D81 2.37437 0.00000 0.00000 -0.00004 -0.00004 2.37433 D82 -1.78630 0.00000 0.00000 -0.00006 -0.00006 -1.78636 D83 0.29878 0.00000 0.00000 -0.00004 -0.00004 0.29874 D84 -2.37429 0.00000 0.00000 0.00000 0.00000 -2.37428 D85 1.78635 0.00000 0.00000 0.00001 0.00001 1.78636 D86 -0.29873 0.00000 0.00000 0.00001 0.00001 -0.29872 D87 -0.64629 0.00000 0.00000 0.00001 0.00001 -0.64628 D88 1.28025 0.00000 0.00000 0.00001 0.00001 1.28027 D89 -2.44578 0.00000 0.00000 0.00006 0.00006 -2.44572 D90 2.16000 0.00000 0.00000 0.00001 0.00001 2.16000 D91 0.18554 0.00000 0.00000 0.00003 0.00003 0.18556 D92 -2.47195 0.00000 0.00000 0.00000 0.00000 -2.47195 D93 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D94 2.89440 0.00000 0.00000 0.00002 0.00002 2.89442 D95 -2.89452 0.00000 0.00000 -0.00002 -0.00002 -2.89454 D96 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.822095D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,13) 2.2975 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5144 -DE/DX = 0.0 ! ! R7 R(2,11) 2.2975 -DE/DX = 0.0 ! ! R8 R(2,22) 1.3831 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0975 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0978 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5571 -DE/DX = 0.0 ! ! R12 R(6,14) 2.338 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0975 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0978 -DE/DX = 0.0 ! ! R15 R(9,17) 2.3371 -DE/DX = 0.0 ! ! R16 R(11,13) 1.3839 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0809 -DE/DX = 0.0 ! ! R18 R(11,18) 1.3928 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0938 -DE/DX = 0.0 ! ! R20 R(12,16) 1.1048 -DE/DX = 0.0 ! ! R21 R(12,18) 1.4209 -DE/DX = 0.0 ! ! R22 R(12,19) 1.4209 -DE/DX = 0.0 ! ! R23 R(13,17) 1.0809 -DE/DX = 0.0 ! ! R24 R(13,19) 1.3929 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0863 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4106 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0863 -DE/DX = 0.0 ! ! A1 A(4,1,8) 115.9663 -DE/DX = 0.0 ! ! A2 A(4,1,13) 99.5265 -DE/DX = 0.0 ! ! A3 A(4,1,20) 118.9759 -DE/DX = 0.0 ! ! A4 A(8,1,13) 94.2475 -DE/DX = 0.0 ! ! A5 A(8,1,20) 120.6131 -DE/DX = 0.0 ! ! A6 A(13,1,20) 97.3641 -DE/DX = 0.0 ! ! A7 A(3,2,5) 115.967 -DE/DX = 0.0 ! ! A8 A(3,2,11) 99.5274 -DE/DX = 0.0 ! ! A9 A(3,2,22) 118.9763 -DE/DX = 0.0 ! ! A10 A(5,2,11) 94.2565 -DE/DX = 0.0 ! ! A11 A(5,2,22) 120.6087 -DE/DX = 0.0 ! ! A12 A(11,2,22) 97.3624 -DE/DX = 0.0 ! ! A13 A(2,5,6) 110.1847 -DE/DX = 0.0 ! ! A14 A(2,5,7) 108.0095 -DE/DX = 0.0 ! ! A15 A(2,5,8) 112.8242 -DE/DX = 0.0 ! ! A16 A(6,5,7) 105.3153 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.9905 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.1918 -DE/DX = 0.0 ! ! A19 A(5,6,14) 101.4656 -DE/DX = 0.0 ! ! A20 A(1,8,5) 112.8238 -DE/DX = 0.0 ! ! A21 A(1,8,9) 110.1822 -DE/DX = 0.0 ! ! A22 A(1,8,10) 108.0131 -DE/DX = 0.0 ! ! A23 A(5,8,9) 110.9903 -DE/DX = 0.0 ! ! A24 A(5,8,10) 109.1928 -DE/DX = 0.0 ! ! A25 A(9,8,10) 105.3141 -DE/DX = 0.0 ! ! A26 A(8,9,17) 101.4886 -DE/DX = 0.0 ! ! A27 A(2,11,13) 107.0599 -DE/DX = 0.0 ! ! A28 A(2,11,14) 88.5267 -DE/DX = 0.0 ! ! A29 A(2,11,18) 102.3615 -DE/DX = 0.0 ! ! A30 A(13,11,14) 127.0695 -DE/DX = 0.0 ! ! A31 A(13,11,18) 108.9426 -DE/DX = 0.0 ! ! A32 A(14,11,18) 116.6336 -DE/DX = 0.0 ! ! A33 A(15,12,16) 110.4849 -DE/DX = 0.0 ! ! A34 A(15,12,18) 109.6033 -DE/DX = 0.0 ! ! A35 A(15,12,19) 109.6065 -DE/DX = 0.0 ! ! A36 A(16,12,18) 109.9151 -DE/DX = 0.0 ! ! A37 A(16,12,19) 109.9151 -DE/DX = 0.0 ! ! A38 A(18,12,19) 107.2565 -DE/DX = 0.0 ! ! A39 A(1,13,11) 107.0607 -DE/DX = 0.0 ! ! A40 A(1,13,17) 88.5189 -DE/DX = 0.0 ! ! A41 A(1,13,19) 102.3668 -DE/DX = 0.0 ! ! A42 A(11,13,17) 127.0715 -DE/DX = 0.0 ! ! A43 A(11,13,19) 108.9413 -DE/DX = 0.0 ! ! A44 A(17,13,19) 116.6343 -DE/DX = 0.0 ! ! A45 A(6,14,11) 104.2046 -DE/DX = 0.0 ! ! A46 A(9,17,13) 104.2097 -DE/DX = 0.0 ! ! A47 A(11,18,12) 105.891 -DE/DX = 0.0 ! ! A48 A(12,19,13) 105.8932 -DE/DX = 0.0 ! ! A49 A(1,20,21) 120.1231 -DE/DX = 0.0 ! ! A50 A(1,20,22) 118.5337 -DE/DX = 0.0 ! ! A51 A(21,20,22) 119.7967 -DE/DX = 0.0 ! ! A52 A(2,22,20) 118.5325 -DE/DX = 0.0 ! ! A53 A(2,22,23) 120.1244 -DE/DX = 0.0 ! ! A54 A(20,22,23) 119.7963 -DE/DX = 0.0 ! ! D1 D(4,1,8,5) 172.2523 -DE/DX = 0.0 ! ! D2 D(4,1,8,9) 47.5886 -DE/DX = 0.0 ! ! D3 D(4,1,8,10) -66.9568 -DE/DX = 0.0 ! ! D4 D(13,1,8,5) 69.4984 -DE/DX = 0.0 ! ! D5 D(13,1,8,9) -55.1652 -DE/DX = 0.0 ! ! D6 D(13,1,8,10) -169.7107 -DE/DX = 0.0 ! ! D7 D(20,1,8,5) -31.6463 -DE/DX = 0.0 ! ! D8 D(20,1,8,9) -156.3099 -DE/DX = 0.0 ! ! D9 D(20,1,8,10) 89.1446 -DE/DX = 0.0 ! ! D10 D(4,1,13,11) 178.2109 -DE/DX = 0.0 ! ! D11 D(4,1,13,17) -53.2656 -DE/DX = 0.0 ! ! D12 D(4,1,13,19) 63.6983 -DE/DX = 0.0 ! ! D13 D(8,1,13,11) -64.5534 -DE/DX = 0.0 ! ! D14 D(8,1,13,17) 63.9701 -DE/DX = 0.0 ! ! D15 D(8,1,13,19) -179.0661 -DE/DX = 0.0 ! ! D16 D(20,1,13,11) 57.0803 -DE/DX = 0.0 ! ! D17 D(20,1,13,17) -174.3962 -DE/DX = 0.0 ! ! D18 D(20,1,13,19) -57.4323 -DE/DX = 0.0 ! ! D19 D(4,1,20,21) -5.3987 -DE/DX = 0.0 ! ! D20 D(4,1,20,22) -171.192 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -160.795 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) 33.4116 -DE/DX = 0.0 ! ! D23 D(13,1,20,21) 99.8095 -DE/DX = 0.0 ! ! D24 D(13,1,20,22) -65.9838 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) -47.563 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 66.9833 -DE/DX = 0.0 ! ! D27 D(3,2,5,8) -172.2292 -DE/DX = 0.0 ! ! D28 D(11,2,5,6) 55.1966 -DE/DX = 0.0 ! ! D29 D(11,2,5,7) 169.7429 -DE/DX = 0.0 ! ! D30 D(11,2,5,8) -69.4695 -DE/DX = 0.0 ! ! D31 D(22,2,5,6) 156.344 -DE/DX = 0.0 ! ! D32 D(22,2,5,7) -89.1096 -DE/DX = 0.0 ! ! D33 D(22,2,5,8) 31.6779 -DE/DX = 0.0 ! ! D34 D(3,2,11,13) -178.2109 -DE/DX = 0.0 ! ! D35 D(3,2,11,14) 53.2651 -DE/DX = 0.0 ! ! D36 D(3,2,11,18) -63.6994 -DE/DX = 0.0 ! ! D37 D(5,2,11,13) 64.5506 -DE/DX = 0.0 ! ! D38 D(5,2,11,14) -63.9735 -DE/DX = 0.0 ! ! D39 D(5,2,11,18) 179.0621 -DE/DX = 0.0 ! ! D40 D(22,2,11,13) -57.0801 -DE/DX = 0.0 ! ! D41 D(22,2,11,14) 174.3959 -DE/DX = 0.0 ! ! D42 D(22,2,11,18) 57.4314 -DE/DX = 0.0 ! ! D43 D(3,2,22,20) 171.1945 -DE/DX = 0.0 ! ! D44 D(3,2,22,23) 5.4022 -DE/DX = 0.0 ! ! D45 D(5,2,22,20) -33.4178 -DE/DX = 0.0 ! ! D46 D(5,2,22,23) 160.7898 -DE/DX = 0.0 ! ! D47 D(11,2,22,20) 65.9863 -DE/DX = 0.0 ! ! D48 D(11,2,22,23) -99.8061 -DE/DX = 0.0 ! ! D49 D(2,5,6,14) -35.5825 -DE/DX = 0.0 ! ! D50 D(7,5,6,14) -151.8275 -DE/DX = 0.0 ! ! D51 D(8,5,6,14) 90.1295 -DE/DX = 0.0 ! ! D52 D(2,5,8,1) -0.0205 -DE/DX = 0.0 ! ! D53 D(2,5,8,9) 124.2006 -DE/DX = 0.0 ! ! D54 D(2,5,8,10) -120.1359 -DE/DX = 0.0 ! ! D55 D(6,5,8,1) -124.2453 -DE/DX = 0.0 ! ! D56 D(6,5,8,9) -0.0242 -DE/DX = 0.0 ! ! D57 D(6,5,8,10) 115.6392 -DE/DX = 0.0 ! ! D58 D(7,5,8,1) 120.0902 -DE/DX = 0.0 ! ! D59 D(7,5,8,9) -115.6888 -DE/DX = 0.0 ! ! D60 D(7,5,8,10) -0.0253 -DE/DX = 0.0 ! ! D61 D(5,6,14,11) -19.356 -DE/DX = 0.0 ! ! D62 D(1,8,9,17) 35.5593 -DE/DX = 0.0 ! ! D63 D(5,8,9,17) -90.1502 -DE/DX = 0.0 ! ! D64 D(10,8,9,17) 151.8066 -DE/DX = 0.0 ! ! D65 D(8,9,17,13) 19.3867 -DE/DX = 0.0 ! ! D66 D(2,11,13,1) -0.0006 -DE/DX = 0.0 ! ! D67 D(2,11,13,17) -101.4191 -DE/DX = 0.0 ! ! D68 D(2,11,13,19) 110.0087 -DE/DX = 0.0 ! ! D69 D(14,11,13,1) 101.4267 -DE/DX = 0.0 ! ! D70 D(14,11,13,17) 0.0082 -DE/DX = 0.0 ! ! D71 D(14,11,13,19) -148.5641 -DE/DX = 0.0 ! ! D72 D(18,11,13,1) -110.004 -DE/DX = 0.0 ! ! D73 D(18,11,13,17) 148.5775 -DE/DX = 0.0 ! ! D74 D(18,11,13,19) 0.0052 -DE/DX = 0.0 ! ! D75 D(2,11,14,6) 37.0142 -DE/DX = 0.0 ! ! D76 D(13,11,14,6) -73.3734 -DE/DX = 0.0 ! ! D77 D(18,11,14,6) 140.1154 -DE/DX = 0.0 ! ! D78 D(2,11,18,12) -123.7637 -DE/DX = 0.0 ! ! D79 D(13,11,18,12) -10.6381 -DE/DX = 0.0 ! ! D80 D(14,11,18,12) 141.6212 -DE/DX = 0.0 ! ! D81 D(15,12,18,11) 136.0415 -DE/DX = 0.0 ! ! D82 D(16,12,18,11) -102.3472 -DE/DX = 0.0 ! ! D83 D(19,12,18,11) 17.1189 -DE/DX = 0.0 ! ! D84 D(15,12,19,13) -136.0365 -DE/DX = 0.0 ! ! D85 D(16,12,19,13) 102.3502 -DE/DX = 0.0 ! ! D86 D(18,12,19,13) -17.116 -DE/DX = 0.0 ! ! D87 D(1,13,17,9) -37.0297 -DE/DX = 0.0 ! ! D88 D(11,13,17,9) 73.3532 -DE/DX = 0.0 ! ! D89 D(19,13,17,9) -140.1329 -DE/DX = 0.0 ! ! D90 D(1,13,19,12) 123.7589 -DE/DX = 0.0 ! ! D91 D(11,13,19,12) 10.6304 -DE/DX = 0.0 ! ! D92 D(17,13,19,12) -141.632 -DE/DX = 0.0 ! ! D93 D(1,20,22,2) -0.0031 -DE/DX = 0.0 ! ! D94 D(1,20,22,23) 165.837 -DE/DX = 0.0 ! ! D95 D(21,20,22,2) -165.844 -DE/DX = 0.0 ! ! D96 D(21,20,22,23) -0.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101397 1.365954 0.286220 2 6 0 -1.101472 -1.365995 0.285896 3 1 0 -0.963159 -2.444358 0.237829 4 1 0 -0.963028 2.444324 0.238433 5 6 0 -2.082544 -0.778431 -0.706840 6 1 0 -1.885144 -1.171610 -1.712289 7 1 0 -3.086138 -1.139161 -0.446300 8 6 0 -2.082303 0.778678 -0.706859 9 1 0 -1.884355 1.171769 -1.712239 10 1 0 -3.085894 1.139742 -0.446773 11 6 0 0.754289 -0.691835 -0.888924 12 6 0 2.587886 -0.000064 0.207506 13 6 0 0.754308 0.692051 -0.888734 14 1 0 0.446442 -1.343282 -1.694679 15 1 0 2.856534 -0.000214 1.267819 16 1 0 3.496131 -0.000039 -0.421453 17 1 0 0.446373 1.343757 -1.694242 18 8 0 1.797239 -1.144104 -0.084122 19 8 0 1.797366 1.144047 -0.083886 20 6 0 -0.813465 0.705146 1.466627 21 1 0 -0.372830 1.244866 2.300078 22 6 0 -0.813469 -0.705493 1.466459 23 1 0 -0.372780 -1.245406 2.299755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731949 0.000000 3 H 3.813126 1.088259 0.000000 4 H 1.088261 3.813129 4.888682 0.000000 5 C 2.558751 1.514351 2.218273 3.540199 0.000000 6 H 3.323782 2.155150 2.504577 4.210771 1.097490 7 H 3.278930 2.127549 2.584301 4.221116 1.097820 8 C 1.514356 2.558752 3.540181 2.218272 1.557109 9 H 2.155126 3.323506 4.210432 2.504668 2.203040 10 H 2.127599 3.279246 4.221428 2.584183 2.180306 11 C 3.009822 2.297508 2.700099 3.749081 2.843989 12 C 3.934846 3.934879 4.311080 4.311030 4.822323 13 C 2.297456 3.009855 3.749120 2.700039 3.200489 14 H 3.695907 2.513808 2.633236 4.479898 2.773203 15 H 4.300601 4.300621 4.650244 4.650210 5.375815 16 H 4.848093 4.848106 5.127828 5.127812 5.639943 17 H 2.513626 3.695880 4.479899 2.633038 3.445877 18 O 3.852225 2.930644 3.068242 4.538715 3.946417 19 O 2.930708 3.852312 4.538794 3.068287 4.374665 20 C 1.383088 2.401395 3.384040 2.134378 2.921561 21 H 2.145017 3.377047 4.267521 2.457115 4.007294 22 C 2.401408 1.383090 2.134383 3.384045 2.517757 23 H 3.377041 2.145032 2.457147 4.267499 3.490125 6 7 8 9 10 6 H 0.000000 7 H 1.745327 0.000000 8 C 2.203040 2.180294 0.000000 9 H 2.343379 2.896080 1.097494 0.000000 10 H 2.895804 2.278903 1.097819 1.745315 0.000000 11 C 2.806193 3.891644 3.200283 3.333663 4.277520 12 C 5.006609 5.824050 4.822154 5.005952 5.824004 13 C 3.334394 4.277629 2.843755 2.805500 3.891389 14 H 2.337964 3.752231 3.445730 3.429053 4.494449 15 H 5.721601 6.288939 5.375699 5.721042 6.289020 16 H 5.656585 6.680156 5.639750 5.655872 6.680030 17 H 3.429777 4.494538 2.772804 2.337134 3.751628 18 O 4.026367 4.896792 4.374441 4.644154 5.403004 19 O 4.644873 5.403054 3.946317 4.025838 4.896727 20 C 3.843984 3.496541 2.517816 3.386699 3.002317 21 H 4.921945 4.537424 3.490172 4.288209 3.862248 22 C 3.386767 3.001956 2.921646 3.843830 3.497036 23 H 4.288262 3.861919 4.007382 4.921757 4.537988 11 12 13 14 15 11 C 0.000000 12 C 2.245614 0.000000 13 C 1.383886 2.245612 0.000000 14 H 1.080923 3.163594 2.210635 0.000000 15 H 3.090196 1.093817 3.090195 4.048305 0.000000 16 H 2.866149 1.104762 2.866171 3.567353 1.806301 17 H 2.210652 3.163634 1.080920 2.687039 4.048326 18 O 1.392838 1.420914 2.259772 2.111449 2.063573 19 O 2.259770 1.420852 1.392857 3.256755 2.063559 20 C 3.155634 3.694847 2.829454 3.972062 3.742452 21 H 3.897556 3.833347 3.427035 4.829886 3.611727 22 C 2.829467 3.694835 3.155628 3.462217 3.742432 23 H 3.427010 3.833266 3.897503 4.078751 3.611629 16 17 18 19 20 16 H 0.000000 17 H 3.567465 0.000000 18 O 2.075792 3.256805 0.000000 19 O 2.075738 2.111472 2.288151 0.000000 20 C 4.757599 3.462096 3.555323 3.068088 0.000000 21 H 4.891358 4.078660 4.012579 3.225399 1.086323 22 C 4.757576 3.971984 3.067976 3.555394 1.410639 23 H 4.891256 4.829781 3.225231 4.012576 2.166324 21 22 23 21 H 0.000000 22 C 2.166330 0.000000 23 H 2.490272 1.086322 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 -1.101397 1.365954 0.286220 2 6 0 -1.101472 -1.365995 0.285896 3 1 0 -0.963159 -2.444358 0.237829 4 1 0 -0.963028 2.444324 0.238433 5 6 0 -2.082544 -0.778431 -0.706840 6 1 0 -1.885144 -1.171610 -1.712289 7 1 0 -3.086138 -1.139161 -0.446300 8 6 0 -2.082303 0.778678 -0.706859 9 1 0 -1.884355 1.171769 -1.712239 10 1 0 -3.085894 1.139742 -0.446773 11 6 0 0.754289 -0.691835 -0.888924 12 6 0 2.587886 -0.000064 0.207506 13 6 0 0.754308 0.692051 -0.888734 14 1 0 0.446442 -1.343282 -1.694679 15 1 0 2.856534 -0.000214 1.267819 16 1 0 3.496131 -0.000039 -0.421453 17 1 0 0.446373 1.343757 -1.694242 18 8 0 1.797239 -1.144104 -0.084122 19 8 0 1.797366 1.144047 -0.083886 20 6 0 -0.813465 0.705146 1.466627 21 1 0 -0.372830 1.244866 2.300078 22 6 0 -0.813469 -0.705493 1.466459 23 1 0 -0.372780 -1.245406 2.299755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547035 0.9995141 0.9277732 1\1\GINC-CX1-132-1-1\FOpt\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\27-Jan -2018\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine\\Title Card Required\\0,1\C,-1.101397,1.365954,0.28622\C,-1.1 01472,-1.365995,0.285896\H,-0.963159,-2.444358,0.237829\H,-0.963028,2. 444324,0.238433\C,-2.082544,-0.778431,-0.70684\H,-1.885144,-1.17161,-1 .712289\H,-3.086138,-1.139161,-0.4463\C,-2.082303,0.778678,-0.706859\H ,-1.884355,1.171769,-1.712239\H,-3.085894,1.139742,-0.446773\C,0.75428 9,-0.691835,-0.888924\C,2.587886,-0.000064,0.207506\C,0.754308,0.69205 1,-0.888734\H,0.446442,-1.343282,-1.694679\H,2.856534,-0.000214,1.2678 19\H,3.496131,-0.000039,-0.421453\H,0.446373,1.343757,-1.694242\O,1.79 7239,-1.144104,-0.084122\O,1.797366,1.144047,-0.083886\C,-0.813465,0.7 05146,1.466627\H,-0.37283,1.244866,2.300078\C,-0.813469,-0.705493,1.46 6459\H,-0.37278,-1.245406,2.299755\\Version=ES64L-G09RevD.01\State=1-A \HF=-500.5083839\RMSD=3.520e-09\RMSF=4.948e-06\Dipole=-0.0528952,0.000 1101,-0.4258368\Quadrupole=0.4028278,-1.7508037,1.3479759,-0.0003614,2 .1055908,-0.0002596\PG=C01 [X(C9H12O2)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 5 minutes 34.4 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Sat Jan 27 15:53:13 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.101397,1.365954,0.28622 C,0,-1.101472,-1.365995,0.285896 H,0,-0.963159,-2.444358,0.237829 H,0,-0.963028,2.444324,0.238433 C,0,-2.082544,-0.778431,-0.70684 H,0,-1.885144,-1.17161,-1.712289 H,0,-3.086138,-1.139161,-0.4463 C,0,-2.082303,0.778678,-0.706859 H,0,-1.884355,1.171769,-1.712239 H,0,-3.085894,1.139742,-0.446773 C,0,0.754289,-0.691835,-0.888924 C,0,2.587886,-0.000064,0.207506 C,0,0.754308,0.692051,-0.888734 H,0,0.446442,-1.343282,-1.694679 H,0,2.856534,-0.000214,1.267819 H,0,3.496131,-0.000039,-0.421453 H,0,0.446373,1.343757,-1.694242 O,0,1.797239,-1.144104,-0.084122 O,0,1.797366,1.144047,-0.083886 C,0,-0.813465,0.705146,1.466627 H,0,-0.37283,1.244866,2.300078 C,0,-0.813469,-0.705493,1.466459 H,0,-0.37278,-1.245406,2.299755 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.5144 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.2975 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3831 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5144 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.2975 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.0975 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5571 calculate D2E/DX2 analytically ! ! R12 R(6,14) 2.338 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0975 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0978 calculate D2E/DX2 analytically ! ! R15 R(9,17) 2.3371 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.3839 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.3928 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0938 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.1048 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.4209 calculate D2E/DX2 analytically ! ! R22 R(12,19) 1.4209 calculate D2E/DX2 analytically ! ! R23 R(13,17) 1.0809 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.3929 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0863 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4106 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 115.9663 calculate D2E/DX2 analytically ! ! A2 A(4,1,13) 99.5265 calculate D2E/DX2 analytically ! ! A3 A(4,1,20) 118.9759 calculate D2E/DX2 analytically ! ! A4 A(8,1,13) 94.2475 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 120.6131 calculate D2E/DX2 analytically ! ! A6 A(13,1,20) 97.3641 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 115.967 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 99.5274 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 118.9763 calculate D2E/DX2 analytically ! ! A10 A(5,2,11) 94.2565 calculate D2E/DX2 analytically ! ! A11 A(5,2,22) 120.6087 calculate D2E/DX2 analytically ! ! A12 A(11,2,22) 97.3624 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 110.1847 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 108.0095 calculate D2E/DX2 analytically ! ! A15 A(2,5,8) 112.8242 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 105.3153 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 110.9905 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 109.1918 calculate D2E/DX2 analytically ! ! A19 A(5,6,14) 101.4656 calculate D2E/DX2 analytically ! ! A20 A(1,8,5) 112.8238 calculate D2E/DX2 analytically ! ! A21 A(1,8,9) 110.1822 calculate D2E/DX2 analytically ! ! A22 A(1,8,10) 108.0131 calculate D2E/DX2 analytically ! ! A23 A(5,8,9) 110.9903 calculate D2E/DX2 analytically ! ! A24 A(5,8,10) 109.1928 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 105.3141 calculate D2E/DX2 analytically ! ! A26 A(8,9,17) 101.4886 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 107.0599 calculate D2E/DX2 analytically ! ! A28 A(2,11,14) 88.5267 calculate D2E/DX2 analytically ! ! A29 A(2,11,18) 102.3615 calculate D2E/DX2 analytically ! ! A30 A(13,11,14) 127.0695 calculate D2E/DX2 analytically ! ! A31 A(13,11,18) 108.9426 calculate D2E/DX2 analytically ! ! A32 A(14,11,18) 116.6336 calculate D2E/DX2 analytically ! ! A33 A(15,12,16) 110.4849 calculate D2E/DX2 analytically ! ! A34 A(15,12,18) 109.6033 calculate D2E/DX2 analytically ! ! A35 A(15,12,19) 109.6065 calculate D2E/DX2 analytically ! ! A36 A(16,12,18) 109.9151 calculate D2E/DX2 analytically ! ! A37 A(16,12,19) 109.9151 calculate D2E/DX2 analytically ! ! A38 A(18,12,19) 107.2565 calculate D2E/DX2 analytically ! ! A39 A(1,13,11) 107.0607 calculate D2E/DX2 analytically ! ! A40 A(1,13,17) 88.5189 calculate D2E/DX2 analytically ! ! A41 A(1,13,19) 102.3668 calculate D2E/DX2 analytically ! ! A42 A(11,13,17) 127.0715 calculate D2E/DX2 analytically ! ! A43 A(11,13,19) 108.9413 calculate D2E/DX2 analytically ! ! A44 A(17,13,19) 116.6343 calculate D2E/DX2 analytically ! ! A45 A(6,14,11) 104.2046 calculate D2E/DX2 analytically ! ! A46 A(9,17,13) 104.2097 calculate D2E/DX2 analytically ! ! A47 A(11,18,12) 105.891 calculate D2E/DX2 analytically ! ! A48 A(12,19,13) 105.8932 calculate D2E/DX2 analytically ! ! A49 A(1,20,21) 120.1231 calculate D2E/DX2 analytically ! ! A50 A(1,20,22) 118.5337 calculate D2E/DX2 analytically ! ! A51 A(21,20,22) 119.7967 calculate D2E/DX2 analytically ! ! A52 A(2,22,20) 118.5325 calculate D2E/DX2 analytically ! ! A53 A(2,22,23) 120.1244 calculate D2E/DX2 analytically ! ! A54 A(20,22,23) 119.7963 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,5) 172.2523 calculate D2E/DX2 analytically ! ! D2 D(4,1,8,9) 47.5886 calculate D2E/DX2 analytically ! ! D3 D(4,1,8,10) -66.9568 calculate D2E/DX2 analytically ! ! D4 D(13,1,8,5) 69.4984 calculate D2E/DX2 analytically ! ! D5 D(13,1,8,9) -55.1652 calculate D2E/DX2 analytically ! ! D6 D(13,1,8,10) -169.7107 calculate D2E/DX2 analytically ! ! D7 D(20,1,8,5) -31.6463 calculate D2E/DX2 analytically ! ! D8 D(20,1,8,9) -156.3099 calculate D2E/DX2 analytically ! ! D9 D(20,1,8,10) 89.1446 calculate D2E/DX2 analytically ! ! D10 D(4,1,13,11) 178.2109 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,17) -53.2656 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,19) 63.6983 calculate D2E/DX2 analytically ! ! D13 D(8,1,13,11) -64.5534 calculate D2E/DX2 analytically ! ! D14 D(8,1,13,17) 63.9701 calculate D2E/DX2 analytically ! ! D15 D(8,1,13,19) -179.0661 calculate D2E/DX2 analytically ! ! D16 D(20,1,13,11) 57.0803 calculate D2E/DX2 analytically ! ! D17 D(20,1,13,17) -174.3962 calculate D2E/DX2 analytically ! ! D18 D(20,1,13,19) -57.4323 calculate D2E/DX2 analytically ! ! D19 D(4,1,20,21) -5.3987 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,22) -171.192 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) -160.795 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) 33.4116 calculate D2E/DX2 analytically ! ! D23 D(13,1,20,21) 99.8095 calculate D2E/DX2 analytically ! ! D24 D(13,1,20,22) -65.9838 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) -47.563 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,7) 66.9833 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,8) -172.2292 calculate D2E/DX2 analytically ! ! D28 D(11,2,5,6) 55.1966 calculate D2E/DX2 analytically ! ! D29 D(11,2,5,7) 169.7429 calculate D2E/DX2 analytically ! ! D30 D(11,2,5,8) -69.4695 calculate D2E/DX2 analytically ! ! D31 D(22,2,5,6) 156.344 calculate D2E/DX2 analytically ! ! D32 D(22,2,5,7) -89.1096 calculate D2E/DX2 analytically ! ! D33 D(22,2,5,8) 31.6779 calculate D2E/DX2 analytically ! ! D34 D(3,2,11,13) -178.2109 calculate D2E/DX2 analytically ! ! D35 D(3,2,11,14) 53.2651 calculate D2E/DX2 analytically ! ! D36 D(3,2,11,18) -63.6994 calculate D2E/DX2 analytically ! ! D37 D(5,2,11,13) 64.5506 calculate D2E/DX2 analytically ! ! D38 D(5,2,11,14) -63.9735 calculate D2E/DX2 analytically ! ! D39 D(5,2,11,18) 179.0621 calculate D2E/DX2 analytically ! ! D40 D(22,2,11,13) -57.0801 calculate D2E/DX2 analytically ! ! D41 D(22,2,11,14) 174.3959 calculate D2E/DX2 analytically ! ! D42 D(22,2,11,18) 57.4314 calculate D2E/DX2 analytically ! ! D43 D(3,2,22,20) 171.1945 calculate D2E/DX2 analytically ! ! D44 D(3,2,22,23) 5.4022 calculate D2E/DX2 analytically ! ! D45 D(5,2,22,20) -33.4178 calculate D2E/DX2 analytically ! ! D46 D(5,2,22,23) 160.7898 calculate D2E/DX2 analytically ! ! D47 D(11,2,22,20) 65.9863 calculate D2E/DX2 analytically ! ! D48 D(11,2,22,23) -99.8061 calculate D2E/DX2 analytically ! ! D49 D(2,5,6,14) -35.5825 calculate D2E/DX2 analytically ! ! D50 D(7,5,6,14) -151.8275 calculate D2E/DX2 analytically ! ! D51 D(8,5,6,14) 90.1295 calculate D2E/DX2 analytically ! ! D52 D(2,5,8,1) -0.0205 calculate D2E/DX2 analytically ! ! D53 D(2,5,8,9) 124.2006 calculate D2E/DX2 analytically ! ! D54 D(2,5,8,10) -120.1359 calculate D2E/DX2 analytically ! ! D55 D(6,5,8,1) -124.2453 calculate D2E/DX2 analytically ! ! D56 D(6,5,8,9) -0.0242 calculate D2E/DX2 analytically ! ! D57 D(6,5,8,10) 115.6392 calculate D2E/DX2 analytically ! ! D58 D(7,5,8,1) 120.0902 calculate D2E/DX2 analytically ! ! D59 D(7,5,8,9) -115.6888 calculate D2E/DX2 analytically ! ! D60 D(7,5,8,10) -0.0253 calculate D2E/DX2 analytically ! ! D61 D(5,6,14,11) -19.356 calculate D2E/DX2 analytically ! ! D62 D(1,8,9,17) 35.5593 calculate D2E/DX2 analytically ! ! D63 D(5,8,9,17) -90.1502 calculate D2E/DX2 analytically ! ! D64 D(10,8,9,17) 151.8066 calculate D2E/DX2 analytically ! ! D65 D(8,9,17,13) 19.3867 calculate D2E/DX2 analytically ! ! D66 D(2,11,13,1) -0.0006 calculate D2E/DX2 analytically ! ! D67 D(2,11,13,17) -101.4191 calculate D2E/DX2 analytically ! ! D68 D(2,11,13,19) 110.0087 calculate D2E/DX2 analytically ! ! D69 D(14,11,13,1) 101.4267 calculate D2E/DX2 analytically ! ! D70 D(14,11,13,17) 0.0082 calculate D2E/DX2 analytically ! ! D71 D(14,11,13,19) -148.5641 calculate D2E/DX2 analytically ! ! D72 D(18,11,13,1) -110.004 calculate D2E/DX2 analytically ! ! D73 D(18,11,13,17) 148.5775 calculate D2E/DX2 analytically ! ! D74 D(18,11,13,19) 0.0052 calculate D2E/DX2 analytically ! ! D75 D(2,11,14,6) 37.0142 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,6) -73.3734 calculate D2E/DX2 analytically ! ! D77 D(18,11,14,6) 140.1154 calculate D2E/DX2 analytically ! ! D78 D(2,11,18,12) -123.7637 calculate D2E/DX2 analytically ! ! D79 D(13,11,18,12) -10.6381 calculate D2E/DX2 analytically ! ! D80 D(14,11,18,12) 141.6212 calculate D2E/DX2 analytically ! ! D81 D(15,12,18,11) 136.0415 calculate D2E/DX2 analytically ! ! D82 D(16,12,18,11) -102.3472 calculate D2E/DX2 analytically ! ! D83 D(19,12,18,11) 17.1189 calculate D2E/DX2 analytically ! ! D84 D(15,12,19,13) -136.0365 calculate D2E/DX2 analytically ! ! D85 D(16,12,19,13) 102.3502 calculate D2E/DX2 analytically ! ! D86 D(18,12,19,13) -17.116 calculate D2E/DX2 analytically ! ! D87 D(1,13,17,9) -37.0297 calculate D2E/DX2 analytically ! ! D88 D(11,13,17,9) 73.3532 calculate D2E/DX2 analytically ! ! D89 D(19,13,17,9) -140.1329 calculate D2E/DX2 analytically ! ! D90 D(1,13,19,12) 123.7589 calculate D2E/DX2 analytically ! ! D91 D(11,13,19,12) 10.6304 calculate D2E/DX2 analytically ! ! D92 D(17,13,19,12) -141.632 calculate D2E/DX2 analytically ! ! D93 D(1,20,22,2) -0.0031 calculate D2E/DX2 analytically ! ! D94 D(1,20,22,23) 165.837 calculate D2E/DX2 analytically ! ! D95 D(21,20,22,2) -165.844 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,23) -0.0038 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101397 1.365954 0.286220 2 6 0 -1.101472 -1.365995 0.285896 3 1 0 -0.963159 -2.444358 0.237829 4 1 0 -0.963028 2.444324 0.238433 5 6 0 -2.082544 -0.778431 -0.706840 6 1 0 -1.885144 -1.171610 -1.712289 7 1 0 -3.086138 -1.139161 -0.446300 8 6 0 -2.082303 0.778678 -0.706859 9 1 0 -1.884355 1.171769 -1.712239 10 1 0 -3.085894 1.139742 -0.446773 11 6 0 0.754289 -0.691835 -0.888924 12 6 0 2.587886 -0.000064 0.207506 13 6 0 0.754308 0.692051 -0.888734 14 1 0 0.446442 -1.343282 -1.694679 15 1 0 2.856534 -0.000214 1.267819 16 1 0 3.496131 -0.000039 -0.421453 17 1 0 0.446373 1.343757 -1.694242 18 8 0 1.797239 -1.144104 -0.084122 19 8 0 1.797366 1.144047 -0.083886 20 6 0 -0.813465 0.705146 1.466627 21 1 0 -0.372830 1.244866 2.300078 22 6 0 -0.813469 -0.705493 1.466459 23 1 0 -0.372780 -1.245406 2.299755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731949 0.000000 3 H 3.813126 1.088259 0.000000 4 H 1.088261 3.813129 4.888682 0.000000 5 C 2.558751 1.514351 2.218273 3.540199 0.000000 6 H 3.323782 2.155150 2.504577 4.210771 1.097490 7 H 3.278930 2.127549 2.584301 4.221116 1.097820 8 C 1.514356 2.558752 3.540181 2.218272 1.557109 9 H 2.155126 3.323506 4.210432 2.504668 2.203040 10 H 2.127599 3.279246 4.221428 2.584183 2.180306 11 C 3.009822 2.297508 2.700099 3.749081 2.843989 12 C 3.934846 3.934879 4.311080 4.311030 4.822323 13 C 2.297456 3.009855 3.749120 2.700039 3.200489 14 H 3.695907 2.513808 2.633236 4.479898 2.773203 15 H 4.300601 4.300621 4.650244 4.650210 5.375815 16 H 4.848093 4.848106 5.127828 5.127812 5.639943 17 H 2.513626 3.695880 4.479899 2.633038 3.445877 18 O 3.852225 2.930644 3.068242 4.538715 3.946417 19 O 2.930708 3.852312 4.538794 3.068287 4.374665 20 C 1.383088 2.401395 3.384040 2.134378 2.921561 21 H 2.145017 3.377047 4.267521 2.457115 4.007294 22 C 2.401408 1.383090 2.134383 3.384045 2.517757 23 H 3.377041 2.145032 2.457147 4.267499 3.490125 6 7 8 9 10 6 H 0.000000 7 H 1.745327 0.000000 8 C 2.203040 2.180294 0.000000 9 H 2.343379 2.896080 1.097494 0.000000 10 H 2.895804 2.278903 1.097819 1.745315 0.000000 11 C 2.806193 3.891644 3.200283 3.333663 4.277520 12 C 5.006609 5.824050 4.822154 5.005952 5.824004 13 C 3.334394 4.277629 2.843755 2.805500 3.891389 14 H 2.337964 3.752231 3.445730 3.429053 4.494449 15 H 5.721601 6.288939 5.375699 5.721042 6.289020 16 H 5.656585 6.680156 5.639750 5.655872 6.680030 17 H 3.429777 4.494538 2.772804 2.337134 3.751628 18 O 4.026367 4.896792 4.374441 4.644154 5.403004 19 O 4.644873 5.403054 3.946317 4.025838 4.896727 20 C 3.843984 3.496541 2.517816 3.386699 3.002317 21 H 4.921945 4.537424 3.490172 4.288209 3.862248 22 C 3.386767 3.001956 2.921646 3.843830 3.497036 23 H 4.288262 3.861919 4.007382 4.921757 4.537988 11 12 13 14 15 11 C 0.000000 12 C 2.245614 0.000000 13 C 1.383886 2.245612 0.000000 14 H 1.080923 3.163594 2.210635 0.000000 15 H 3.090196 1.093817 3.090195 4.048305 0.000000 16 H 2.866149 1.104762 2.866171 3.567353 1.806301 17 H 2.210652 3.163634 1.080920 2.687039 4.048326 18 O 1.392838 1.420914 2.259772 2.111449 2.063573 19 O 2.259770 1.420852 1.392857 3.256755 2.063559 20 C 3.155634 3.694847 2.829454 3.972062 3.742452 21 H 3.897556 3.833347 3.427035 4.829886 3.611727 22 C 2.829467 3.694835 3.155628 3.462217 3.742432 23 H 3.427010 3.833266 3.897503 4.078751 3.611629 16 17 18 19 20 16 H 0.000000 17 H 3.567465 0.000000 18 O 2.075792 3.256805 0.000000 19 O 2.075738 2.111472 2.288151 0.000000 20 C 4.757599 3.462096 3.555323 3.068088 0.000000 21 H 4.891358 4.078660 4.012579 3.225399 1.086323 22 C 4.757576 3.971984 3.067976 3.555394 1.410639 23 H 4.891256 4.829781 3.225231 4.012576 2.166324 21 22 23 21 H 0.000000 22 C 2.166330 0.000000 23 H 2.490272 1.086322 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 -1.101397 1.365954 0.286220 2 6 0 -1.101472 -1.365995 0.285896 3 1 0 -0.963159 -2.444358 0.237829 4 1 0 -0.963028 2.444324 0.238433 5 6 0 -2.082544 -0.778431 -0.706840 6 1 0 -1.885144 -1.171610 -1.712289 7 1 0 -3.086138 -1.139161 -0.446300 8 6 0 -2.082303 0.778678 -0.706859 9 1 0 -1.884355 1.171769 -1.712239 10 1 0 -3.085894 1.139742 -0.446773 11 6 0 0.754289 -0.691835 -0.888924 12 6 0 2.587886 -0.000064 0.207506 13 6 0 0.754308 0.692051 -0.888734 14 1 0 0.446442 -1.343282 -1.694679 15 1 0 2.856534 -0.000214 1.267819 16 1 0 3.496131 -0.000039 -0.421453 17 1 0 0.446373 1.343757 -1.694242 18 8 0 1.797239 -1.144104 -0.084122 19 8 0 1.797366 1.144047 -0.083886 20 6 0 -0.813465 0.705146 1.466627 21 1 0 -0.372830 1.244866 2.300078 22 6 0 -0.813469 -0.705493 1.466459 23 1 0 -0.372780 -1.245406 2.299755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547035 0.9995141 0.9277732 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.2860186302 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.02D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.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=329172976. 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) = -500.508383899 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.29D+02 6.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.94D+01 9.38D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.89D-01 8.63D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 7.29D-04 4.06D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.09D-06 1.32D-04. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 9.23D-10 3.49D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 9.17D-13 1.15D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.17D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 102.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16865 -19.16865 -10.28695 -10.23783 -10.23722 Alpha occ. eigenvalues -- -10.18600 -10.18583 -10.18529 -10.18527 -10.16931 Alpha occ. eigenvalues -- -10.16882 -1.10232 -1.00662 -0.83109 -0.76122 Alpha occ. eigenvalues -- -0.73625 -0.73019 -0.64148 -0.60760 -0.60665 Alpha occ. eigenvalues -- -0.58523 -0.52830 -0.50015 -0.49417 -0.47021 Alpha occ. eigenvalues -- -0.45282 -0.45078 -0.43963 -0.40883 -0.39687 Alpha occ. eigenvalues -- -0.38822 -0.37931 -0.36245 -0.35101 -0.34586 Alpha occ. eigenvalues -- -0.32862 -0.32225 -0.31697 -0.27483 -0.19686 Alpha occ. eigenvalues -- -0.19093 Alpha virt. eigenvalues -- -0.00520 0.01463 0.08098 0.10833 0.11237 Alpha virt. eigenvalues -- 0.11972 0.13047 0.13363 0.14441 0.15433 Alpha virt. eigenvalues -- 0.16934 0.17140 0.17500 0.17941 0.19729 Alpha virt. eigenvalues -- 0.20328 0.21185 0.24221 0.24229 0.24798 Alpha virt. eigenvalues -- 0.30466 0.31537 0.32651 0.37444 0.43295 Alpha virt. eigenvalues -- 0.46833 0.47946 0.48360 0.50196 0.52860 Alpha virt. eigenvalues -- 0.53150 0.54531 0.56819 0.57170 0.57441 Alpha virt. eigenvalues -- 0.57985 0.60481 0.61712 0.64311 0.64992 Alpha virt. eigenvalues -- 0.67848 0.68525 0.71908 0.73180 0.73724 Alpha virt. eigenvalues -- 0.75662 0.79309 0.80003 0.81203 0.82548 Alpha virt. eigenvalues -- 0.83238 0.83401 0.84292 0.84680 0.86688 Alpha virt. eigenvalues -- 0.86854 0.87826 0.88318 0.88587 0.90384 Alpha virt. eigenvalues -- 0.93420 0.93754 0.96259 0.97253 1.00717 Alpha virt. eigenvalues -- 1.03543 1.05393 1.10861 1.10925 1.12781 Alpha virt. eigenvalues -- 1.13931 1.17505 1.18894 1.24360 1.26858 Alpha virt. eigenvalues -- 1.29163 1.29974 1.35117 1.35529 1.39204 Alpha virt. eigenvalues -- 1.41892 1.43947 1.46726 1.52501 1.53454 Alpha virt. eigenvalues -- 1.58713 1.61228 1.63177 1.67227 1.69166 Alpha virt. eigenvalues -- 1.69286 1.72603 1.75014 1.82864 1.84219 Alpha virt. eigenvalues -- 1.84838 1.87497 1.87889 1.89308 1.89465 Alpha virt. eigenvalues -- 1.92899 1.92918 1.94404 1.94934 1.96434 Alpha virt. eigenvalues -- 1.97911 2.00676 2.00979 2.04418 2.04460 Alpha virt. eigenvalues -- 2.05551 2.08376 2.10160 2.14052 2.17035 Alpha virt. eigenvalues -- 2.17829 2.24471 2.24962 2.26374 2.27699 Alpha virt. eigenvalues -- 2.29989 2.32020 2.33736 2.36658 2.37550 Alpha virt. eigenvalues -- 2.38344 2.41930 2.42924 2.45239 2.45487 Alpha virt. eigenvalues -- 2.47735 2.48474 2.49922 2.53074 2.54298 Alpha virt. eigenvalues -- 2.55441 2.55599 2.58407 2.59135 2.59524 Alpha virt. eigenvalues -- 2.61309 2.62667 2.65630 2.70683 2.73184 Alpha virt. eigenvalues -- 2.74073 2.74493 2.76871 2.77476 2.77828 Alpha virt. eigenvalues -- 2.78802 2.85034 2.86850 2.89115 2.92682 Alpha virt. eigenvalues -- 2.96295 2.98241 3.05993 3.08745 3.13858 Alpha virt. eigenvalues -- 3.23253 3.24278 3.25492 3.27215 3.28326 Alpha virt. eigenvalues -- 3.33203 3.35736 3.40857 3.41619 3.46804 Alpha virt. eigenvalues -- 3.54319 3.64619 3.76095 4.06088 4.19340 Alpha virt. eigenvalues -- 4.25304 4.38481 4.40766 4.48631 4.50534 Alpha virt. eigenvalues -- 4.58255 4.69347 4.78008 5.04296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967479 -0.024130 0.000183 0.372388 -0.037164 0.001762 2 C -0.024130 4.967491 0.372389 0.000183 0.370075 -0.037310 3 H 0.000183 0.372389 0.641150 -0.000004 -0.051644 -0.001714 4 H 0.372388 0.000183 -0.000004 0.641150 0.005274 -0.000169 5 C -0.037164 0.370075 -0.051644 0.005274 4.967725 0.365189 6 H 0.001762 -0.037310 -0.001714 -0.000169 0.365189 0.660555 7 H 0.002361 -0.035079 -0.000861 -0.000116 0.378319 -0.043607 8 C 0.370085 -0.037159 0.005274 -0.051646 0.332937 -0.029229 9 H -0.037326 0.001758 -0.000169 -0.001709 -0.029229 -0.012933 10 H -0.035070 0.002365 -0.000116 -0.000865 -0.035252 0.004888 11 C -0.006196 0.111972 -0.008893 0.001023 -0.016306 -0.005760 12 C 0.001016 0.001017 -0.000071 -0.000071 0.000009 -0.000011 13 C 0.111975 -0.006189 0.001023 -0.008895 -0.008330 0.000505 14 H 0.001523 -0.024666 -0.000276 -0.000047 -0.002763 0.007389 15 H 0.000222 0.000222 0.000004 0.000004 -0.000003 -0.000001 16 H -0.000104 -0.000104 0.000000 0.000000 0.000003 0.000001 17 H -0.024674 0.001522 -0.000047 -0.000276 0.000206 -0.000488 18 O -0.000027 -0.020549 0.000674 -0.000014 0.000340 0.000146 19 O -0.020548 -0.000027 -0.000014 0.000674 0.000182 -0.000005 20 C 0.559894 -0.045036 0.007073 -0.037073 -0.028525 0.000902 21 H -0.047153 0.005745 -0.000153 -0.008520 -0.000059 0.000016 22 C -0.045030 0.559877 -0.037075 0.007073 -0.029267 0.003702 23 H 0.005744 -0.047153 -0.008519 -0.000153 0.005447 -0.000195 7 8 9 10 11 12 1 C 0.002361 0.370085 -0.037326 -0.035070 -0.006196 0.001016 2 C -0.035079 -0.037159 0.001758 0.002365 0.111972 0.001017 3 H -0.000861 0.005274 -0.000169 -0.000116 -0.008893 -0.000071 4 H -0.000116 -0.051646 -0.001709 -0.000865 0.001023 -0.000071 5 C 0.378319 0.332937 -0.029229 -0.035252 -0.016306 0.000009 6 H -0.043607 -0.029229 -0.012933 0.004888 -0.005760 -0.000011 7 H 0.635974 -0.035256 0.004891 -0.012370 0.002052 0.000000 8 C -0.035256 4.967741 0.365180 0.378312 -0.008329 0.000009 9 H 0.004891 0.365180 0.660590 -0.043611 0.000505 -0.000011 10 H -0.012370 0.378312 -0.043611 0.635980 0.000407 0.000000 11 C 0.002052 -0.008329 0.000505 0.000407 4.863864 -0.060596 12 C 0.000000 0.000009 -0.000011 0.000000 -0.060596 4.533652 13 C 0.000406 -0.016308 -0.005772 0.002053 0.509244 -0.060598 14 H -0.000261 0.000206 -0.000489 0.000013 0.375798 0.005298 15 H 0.000000 -0.000003 -0.000001 0.000000 0.004915 0.379871 16 H 0.000000 0.000003 0.000001 0.000000 0.004742 0.354450 17 H 0.000013 -0.002771 0.007401 -0.000262 -0.044831 0.005298 18 O -0.000026 0.000181 -0.000005 -0.000001 0.229504 0.265477 19 O -0.000001 0.000339 0.000147 -0.000026 -0.041711 0.265497 20 C 0.001869 -0.029268 0.003700 -0.005949 -0.027199 0.002103 21 H -0.000002 0.005447 -0.000195 -0.000057 0.000268 0.000110 22 C -0.005957 -0.028530 0.000902 0.001866 -0.014382 0.002103 23 H -0.000057 -0.000059 0.000016 -0.000001 -0.000075 0.000110 13 14 15 16 17 18 1 C 0.111975 0.001523 0.000222 -0.000104 -0.024674 -0.000027 2 C -0.006189 -0.024666 0.000222 -0.000104 0.001522 -0.020549 3 H 0.001023 -0.000276 0.000004 0.000000 -0.000047 0.000674 4 H -0.008895 -0.000047 0.000004 0.000000 -0.000276 -0.000014 5 C -0.008330 -0.002763 -0.000003 0.000003 0.000206 0.000340 6 H 0.000505 0.007389 -0.000001 0.000001 -0.000488 0.000146 7 H 0.000406 -0.000261 0.000000 0.000000 0.000013 -0.000026 8 C -0.016308 0.000206 -0.000003 0.000003 -0.002771 0.000181 9 H -0.005772 -0.000489 -0.000001 0.000001 0.007401 -0.000005 10 H 0.002053 0.000013 0.000000 0.000000 -0.000262 -0.000001 11 C 0.509244 0.375798 0.004915 0.004742 -0.044831 0.229504 12 C -0.060598 0.005298 0.379871 0.354450 0.005298 0.265477 13 C 4.863880 -0.044834 0.004914 0.004742 0.375788 -0.041710 14 H -0.044834 0.596145 -0.000319 0.000718 -0.000350 -0.033544 15 H 0.004914 -0.000319 0.635424 -0.069601 -0.000319 -0.033608 16 H 0.004742 0.000718 -0.069601 0.717098 0.000718 -0.049995 17 H 0.375788 -0.000350 -0.000319 0.000718 0.596145 0.002105 18 O -0.041710 -0.033544 -0.033608 -0.049995 0.002105 8.217367 19 O 0.229503 0.002105 -0.033608 -0.050003 -0.033540 -0.045898 20 C -0.014381 0.001154 -0.000030 0.000171 -0.000235 0.002490 21 H -0.000075 0.000012 0.000092 0.000002 -0.000106 -0.000014 22 C -0.027203 -0.000235 -0.000030 0.000171 0.001155 0.001434 23 H 0.000268 -0.000106 0.000092 0.000002 0.000012 0.000501 19 20 21 22 23 1 C -0.020548 0.559894 -0.047153 -0.045030 0.005744 2 C -0.000027 -0.045036 0.005745 0.559877 -0.047153 3 H -0.000014 0.007073 -0.000153 -0.037075 -0.008519 4 H 0.000674 -0.037073 -0.008520 0.007073 -0.000153 5 C 0.000182 -0.028525 -0.000059 -0.029267 0.005447 6 H -0.000005 0.000902 0.000016 0.003702 -0.000195 7 H -0.000001 0.001869 -0.000002 -0.005957 -0.000057 8 C 0.000339 -0.029268 0.005447 -0.028530 -0.000059 9 H 0.000147 0.003700 -0.000195 0.000902 0.000016 10 H -0.000026 -0.005949 -0.000057 0.001866 -0.000001 11 C -0.041711 -0.027199 0.000268 -0.014382 -0.000075 12 C 0.265497 0.002103 0.000110 0.002103 0.000110 13 C 0.229503 -0.014381 -0.000075 -0.027203 0.000268 14 H 0.002105 0.001154 0.000012 -0.000235 -0.000106 15 H -0.033608 -0.000030 0.000092 -0.000030 0.000092 16 H -0.050003 0.000171 0.000002 0.000171 0.000002 17 H -0.033540 -0.000235 -0.000106 0.001155 0.000012 18 O -0.045898 0.002490 -0.000014 0.001434 0.000501 19 O 8.217350 0.001433 0.000500 0.002490 -0.000014 20 C 0.001433 4.818130 0.376925 0.515916 -0.048274 21 H 0.000500 0.376925 0.643526 -0.048276 -0.007616 22 C 0.002490 0.515916 -0.048276 4.818166 0.376925 23 H -0.000014 -0.048274 -0.007616 0.376925 0.643521 Mulliken charges: 1 1 C -0.117212 2 C -0.117216 3 H 0.081785 4 H 0.081787 5 C -0.187164 6 H 0.086368 7 H 0.107707 8 C -0.187159 9 H 0.086358 10 H 0.107694 11 C 0.129985 12 C 0.305337 13 C 0.129994 14 H 0.117529 15 H 0.111763 16 H 0.086985 17 H 0.117534 18 O -0.494831 19 O -0.494825 20 C -0.055790 21 H 0.079583 22 C -0.055796 23 H 0.079584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035425 2 C -0.035431 5 C 0.006911 8 C 0.006893 11 C 0.247514 12 C 0.504086 13 C 0.247527 18 O -0.494831 19 O -0.494825 20 C 0.023793 22 C 0.023788 APT charges: 1 1 C 0.094565 2 C 0.094627 3 H -0.021803 4 H -0.021801 5 C 0.091076 6 H -0.044349 7 H -0.050454 8 C 0.091089 9 H -0.044360 10 H -0.050448 11 C 0.310164 12 C 0.807126 13 C 0.310223 14 H 0.011985 15 H -0.050822 16 H -0.126115 17 H 0.011995 18 O -0.645893 19 O -0.645960 20 C -0.070001 21 H 0.009611 22 C -0.070066 23 H 0.009613 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072764 2 C 0.072824 5 C -0.003727 8 C -0.003719 11 C 0.322149 12 C 0.630189 13 C 0.322217 18 O -0.645893 19 O -0.645960 20 C -0.060390 22 C -0.060453 Electronic spatial extent (au): = 1484.5343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1344 Y= 0.0003 Z= -1.0824 Tot= 1.0907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.4510 YY= -66.3478 ZZ= -62.1798 XY= -0.0005 XZ= 2.8321 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5418 YY= -2.3549 ZZ= 1.8131 XY= -0.0005 XZ= 2.8321 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.8760 YYY= 0.0017 ZZZ= -0.9542 XYY= -4.1263 XXY= -0.0010 XXZ= 0.4494 XZZ= 10.9232 YZZ= -0.0013 YYZ= -2.7882 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.8490 YYYY= -453.9214 ZZZZ= -375.3080 XXXY= -0.0069 XXXZ= 18.8837 YYYX= 0.0006 YYYZ= 0.0001 ZZZX= 10.4147 ZZZY= 0.0049 XXYY= -281.2540 XXZZ= -254.8953 YYZZ= -134.6244 XXYZ= -0.0019 YYXZ= 1.2664 ZZXY= -0.0005 N-N= 6.492860186302D+02 E-N=-2.463728603661D+03 KE= 4.958946521197D+02 Exact polarizability: 114.279 0.000 96.973 -1.759 -0.001 95.988 Approx polarizability: 164.578 0.004 178.095 -17.138 0.000 168.039 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -522.9985 -5.7955 -4.5456 -4.4758 -0.0012 -0.0008 Low frequencies --- 0.0008 66.2149 109.5262 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1742497 6.5679403 5.5758363 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 -- -522.9985 66.2049 109.5255 Red. masses -- 7.0509 3.4197 2.2777 Frc consts -- 1.1363 0.0088 0.0161 IR Inten -- 0.5182 0.3245 1.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 2 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 3 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 4 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 5 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 6 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 7 1 0.06 -0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 8 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 9 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 10 1 0.06 0.02 0.15 0.01 0.00 0.33 -0.01 0.00 0.08 11 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 12 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 13 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 14 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 15 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.56 0.00 0.35 16 1 -0.01 0.00 0.01 0.00 0.02 0.00 0.13 0.00 0.62 17 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 18 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 19 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 20 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 21 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.10 0.00 -0.03 22 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 23 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.10 0.00 -0.03 4 5 6 A A A Frequencies -- 132.0014 162.5648 167.0916 Red. masses -- 4.3935 2.6097 4.6877 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0197 0.0411 1.0333 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 -0.03 0.00 0.08 2 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 -0.03 0.00 0.08 3 1 -0.31 -0.11 0.16 -0.05 0.02 0.13 -0.03 0.00 0.10 4 1 0.31 -0.11 -0.16 0.05 0.02 -0.13 -0.03 0.00 0.10 5 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 0.08 0.00 -0.03 6 1 -0.22 -0.16 0.12 0.40 0.13 -0.09 0.18 0.00 -0.01 7 1 -0.20 0.19 0.12 0.09 -0.18 -0.39 0.05 0.00 -0.14 8 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 0.08 0.00 -0.04 9 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 0.19 0.00 -0.01 10 1 0.20 0.19 -0.12 -0.09 -0.18 0.39 0.05 0.00 -0.15 11 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 -0.03 0.00 0.05 12 6 0.00 0.08 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 13 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 -0.03 0.00 0.05 14 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 -0.13 0.02 0.08 15 1 0.00 0.00 0.00 0.00 -0.09 0.00 -0.19 0.00 0.07 16 1 0.00 0.17 0.00 0.00 0.11 0.00 0.23 0.00 0.24 17 1 0.00 0.04 0.03 0.01 -0.04 0.01 -0.13 -0.02 0.08 18 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 0.14 -0.02 -0.20 19 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 0.14 0.02 -0.20 20 6 0.08 -0.04 -0.04 0.04 0.09 -0.03 -0.22 0.00 0.13 21 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 -0.38 0.00 0.21 22 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 -0.22 0.00 0.13 23 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 -0.38 0.00 0.21 7 8 9 A A A Frequencies -- 233.0342 265.3187 391.5412 Red. masses -- 4.1751 4.0960 3.2643 Frc consts -- 0.1336 0.1699 0.2948 IR Inten -- 0.0766 0.7661 3.5949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 2 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 3 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 4 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 5 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 6 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.18 0.01 -0.06 7 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.06 -0.02 -0.30 8 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 9 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.18 -0.01 -0.06 10 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.06 0.02 -0.30 11 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.10 0.00 0.17 12 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.04 0.00 0.01 13 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.10 0.00 0.17 14 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 15 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.02 16 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 17 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 18 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 19 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 20 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 21 1 -0.08 -0.03 0.06 0.01 0.01 0.09 0.33 0.02 -0.16 22 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 23 1 0.08 -0.03 -0.06 0.01 -0.01 0.09 0.33 -0.02 -0.16 10 11 12 A A A Frequencies -- 527.8763 548.8419 582.5877 Red. masses -- 3.2739 5.4730 3.7755 Frc consts -- 0.5375 0.9713 0.7550 IR Inten -- 2.8736 0.0042 1.3024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.05 -0.08 -0.06 -0.16 0.07 -0.03 -0.03 2 6 0.09 0.02 -0.05 0.08 -0.06 0.16 -0.07 -0.03 0.03 3 1 -0.04 0.00 0.02 -0.09 -0.07 -0.10 -0.04 -0.03 -0.02 4 1 0.04 0.00 -0.02 0.09 -0.07 0.10 0.04 -0.03 0.02 5 6 0.01 -0.02 0.01 0.16 0.21 0.14 -0.03 0.01 0.00 6 1 -0.14 -0.05 -0.01 0.25 0.16 0.18 0.10 0.03 0.01 7 1 0.07 -0.03 0.20 0.17 0.13 0.06 -0.07 0.02 -0.16 8 6 -0.01 -0.02 -0.01 -0.16 0.21 -0.14 0.03 0.01 0.00 9 1 0.14 -0.05 0.01 -0.25 0.16 -0.18 -0.10 0.03 -0.01 10 1 -0.07 -0.03 -0.20 -0.17 0.13 -0.06 0.07 0.02 0.16 11 6 -0.12 0.01 0.10 0.01 0.02 -0.02 -0.20 0.01 0.22 12 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 13 6 0.12 0.01 -0.10 -0.01 0.02 0.02 0.20 0.01 -0.22 14 1 -0.05 0.05 0.03 0.00 0.04 -0.03 -0.36 -0.06 0.34 15 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 16 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 17 1 0.05 0.05 -0.03 0.00 0.04 0.03 0.36 -0.06 -0.34 18 8 0.03 0.01 -0.05 -0.02 0.01 0.00 0.04 0.01 -0.09 19 8 -0.03 0.01 0.05 0.02 0.01 0.00 -0.04 0.01 0.09 20 6 0.23 -0.03 -0.08 -0.07 -0.18 -0.20 -0.12 -0.03 0.03 21 1 0.52 -0.08 -0.20 -0.04 -0.02 -0.32 -0.27 -0.01 0.09 22 6 -0.23 -0.03 0.08 0.07 -0.18 0.20 0.12 -0.03 -0.03 23 1 -0.52 -0.08 0.20 0.04 -0.02 0.32 0.27 -0.01 -0.09 13 14 15 A A A Frequencies -- 596.8540 701.2095 744.3440 Red. masses -- 5.4456 1.1726 6.5396 Frc consts -- 1.1430 0.3397 2.1348 IR Inten -- 2.3501 18.3910 1.4469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 2 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 3 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 4 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 5 6 0.13 -0.05 0.13 0.00 -0.01 0.00 0.00 -0.01 0.01 6 1 -0.09 0.04 0.05 0.00 -0.02 0.00 0.06 0.03 0.01 7 1 0.09 0.10 0.21 0.00 0.00 0.01 -0.01 -0.03 -0.06 8 6 0.13 0.05 0.13 0.00 0.01 0.00 0.00 0.01 0.01 9 1 -0.09 -0.04 0.05 0.00 0.02 0.00 0.06 -0.03 0.01 10 1 0.09 -0.10 0.21 0.00 0.00 0.01 -0.01 0.03 -0.06 11 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 12 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 13 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 14 1 -0.21 0.01 0.16 -0.26 -0.07 0.21 0.01 -0.27 0.13 15 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 16 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 17 1 -0.21 -0.01 0.16 -0.26 0.07 0.21 0.01 0.27 0.13 18 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 19 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 20 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 21 1 -0.03 -0.21 -0.08 0.37 -0.03 -0.18 0.20 -0.05 -0.09 22 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 23 1 -0.03 0.21 -0.08 0.37 0.03 -0.18 0.20 0.05 -0.09 16 17 18 A A A Frequencies -- 777.7424 816.4918 817.5979 Red. masses -- 1.1463 1.5043 1.6577 Frc consts -- 0.4085 0.5909 0.6529 IR Inten -- 15.5569 26.7121 0.3213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.02 0.02 -0.02 -0.03 -0.06 0.01 2 6 -0.01 -0.04 0.01 -0.02 0.02 0.02 0.03 -0.06 -0.01 3 1 0.12 -0.02 -0.04 0.12 0.04 -0.07 -0.48 -0.14 0.29 4 1 0.12 0.02 -0.04 -0.12 0.04 0.07 0.48 -0.14 -0.29 5 6 -0.02 -0.02 0.03 -0.05 -0.01 -0.01 0.04 0.02 -0.01 6 1 0.20 0.11 0.02 0.09 0.02 0.01 -0.08 0.03 -0.04 7 1 -0.05 -0.11 -0.21 -0.10 0.01 -0.15 0.08 0.02 0.11 8 6 -0.02 0.02 0.03 0.05 -0.01 0.01 -0.04 0.02 0.01 9 1 0.20 -0.11 0.02 -0.09 0.02 -0.01 0.08 0.03 0.04 10 1 -0.05 0.11 -0.20 0.10 0.01 0.15 -0.08 0.02 -0.11 11 6 -0.01 -0.02 0.00 -0.11 -0.06 -0.02 -0.06 -0.06 -0.02 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.01 0.02 0.00 0.11 -0.06 0.02 0.06 -0.06 0.02 14 1 0.37 0.18 -0.33 0.37 0.20 -0.43 0.13 0.04 -0.19 15 1 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 16 1 0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.03 0.00 17 1 0.37 -0.18 -0.33 -0.37 0.20 0.44 -0.13 0.04 0.19 18 8 0.00 -0.01 0.00 0.02 0.01 0.01 -0.03 0.04 -0.02 19 8 0.00 0.01 0.00 -0.02 0.01 -0.01 0.03 0.04 0.02 20 6 -0.04 0.00 0.02 0.01 -0.01 -0.05 -0.07 0.04 0.07 21 1 0.28 -0.08 -0.09 -0.20 0.05 0.02 0.22 0.01 -0.06 22 6 -0.04 0.00 0.02 -0.01 -0.01 0.05 0.07 0.04 -0.07 23 1 0.28 0.08 -0.09 0.20 0.05 -0.02 -0.22 0.01 0.06 19 20 21 A A A Frequencies -- 833.5535 845.7660 866.0642 Red. masses -- 1.7079 1.8835 3.8555 Frc consts -- 0.6992 0.7938 1.7038 IR Inten -- 1.0436 1.4225 11.2073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.05 -0.07 -0.08 -0.02 0.01 -0.03 0.00 2 6 0.00 0.06 -0.05 -0.07 0.08 -0.02 -0.01 -0.03 0.00 3 1 -0.12 0.05 -0.11 -0.26 0.06 -0.03 -0.22 -0.06 0.12 4 1 -0.12 -0.05 -0.11 -0.26 -0.06 -0.03 0.22 -0.06 -0.12 5 6 0.00 0.10 0.12 0.12 0.10 0.04 0.01 0.00 -0.01 6 1 0.34 0.40 0.06 -0.14 -0.10 0.07 -0.03 0.00 -0.01 7 1 0.02 -0.22 -0.24 0.11 0.30 0.28 0.03 0.01 0.05 8 6 0.00 -0.10 0.12 0.12 -0.10 0.04 -0.01 0.01 0.01 9 1 0.34 -0.40 0.06 -0.14 0.10 0.07 0.03 0.00 0.01 10 1 0.02 0.22 -0.24 0.11 -0.30 0.28 -0.03 0.01 -0.05 11 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 14 1 -0.13 -0.08 0.12 0.17 0.10 -0.16 0.31 0.38 -0.15 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 16 1 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 0.03 0.00 17 1 -0.13 0.07 0.12 0.17 -0.10 -0.16 -0.31 0.38 0.15 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.10 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.10 20 6 -0.01 0.00 -0.06 -0.05 -0.01 -0.02 -0.04 0.01 0.03 21 1 -0.13 0.02 -0.01 0.26 0.02 -0.20 0.15 -0.01 -0.05 22 6 -0.01 0.00 -0.06 -0.05 0.01 -0.02 0.04 0.01 -0.03 23 1 -0.13 -0.02 -0.01 0.26 -0.02 -0.20 -0.15 -0.01 0.05 22 23 24 A A A Frequencies -- 923.1170 959.7862 960.8229 Red. masses -- 2.1410 1.2919 1.7757 Frc consts -- 1.0749 0.7012 0.9658 IR Inten -- 0.7702 0.1632 0.7481 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.03 0.07 0.00 -0.01 -0.01 -0.10 0.00 2 6 -0.08 0.13 -0.03 0.07 0.00 -0.01 0.01 -0.10 0.00 3 1 -0.25 0.12 -0.08 -0.40 -0.08 0.36 -0.03 -0.11 0.10 4 1 0.25 0.12 0.08 -0.40 0.08 0.36 0.03 -0.11 -0.10 5 6 0.10 -0.04 0.10 -0.02 -0.03 -0.01 0.07 0.04 0.01 6 1 0.22 -0.25 0.21 0.01 0.02 -0.03 -0.09 0.05 -0.02 7 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 0.09 0.07 0.12 8 6 -0.10 -0.04 -0.10 -0.02 0.03 -0.01 -0.07 0.04 -0.01 9 1 -0.22 -0.25 -0.21 0.01 -0.02 -0.03 0.09 0.05 0.02 10 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 -0.09 0.07 -0.12 11 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 12 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 13 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 14 1 0.05 0.03 -0.07 -0.08 -0.16 0.12 0.04 0.01 0.00 15 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 16 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 0.00 17 1 -0.05 0.03 0.07 -0.08 0.16 0.12 -0.04 0.01 0.00 18 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 20 6 0.02 -0.04 0.05 -0.06 -0.02 0.01 0.13 0.04 0.03 21 1 -0.09 -0.23 0.24 0.31 -0.09 -0.14 -0.53 0.12 0.32 22 6 -0.02 -0.04 -0.05 -0.06 0.02 0.01 -0.13 0.04 -0.03 23 1 0.09 -0.23 -0.24 0.31 0.09 -0.14 0.53 0.12 -0.32 25 26 27 A A A Frequencies -- 970.1122 1007.0408 1015.1296 Red. masses -- 3.5654 1.7362 5.8043 Frc consts -- 1.9770 1.0374 3.5241 IR Inten -- 62.0167 6.5485 2.2710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.02 0.02 2 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.02 0.02 3 1 0.07 -0.03 0.00 -0.50 -0.01 0.25 0.12 0.05 0.04 4 1 -0.07 -0.03 0.00 0.50 -0.01 -0.25 0.12 -0.05 0.04 5 6 0.03 0.01 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.02 6 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.09 0.05 7 1 0.02 0.03 0.02 -0.05 -0.04 -0.05 -0.01 0.04 -0.02 8 6 -0.03 0.01 -0.01 0.06 -0.03 0.06 0.02 0.03 0.01 9 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.09 0.05 10 1 -0.02 0.03 -0.02 0.05 -0.04 0.05 -0.01 -0.04 -0.02 11 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 12 6 0.00 0.35 0.00 0.00 0.02 0.00 0.39 0.00 0.14 13 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 14 1 -0.38 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.13 -0.13 15 1 0.00 0.51 0.00 0.00 0.05 0.00 0.31 0.00 0.16 16 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 0.21 17 1 0.38 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.13 18 8 -0.06 -0.17 0.02 0.00 -0.02 0.00 0.00 -0.18 0.07 19 8 0.06 -0.17 -0.02 0.00 -0.02 0.00 0.00 0.18 0.07 20 6 0.02 0.02 0.02 0.00 -0.05 -0.10 0.01 -0.04 -0.03 21 1 0.02 0.02 0.02 -0.34 0.04 0.02 -0.08 -0.05 0.02 22 6 -0.02 0.02 -0.02 0.00 -0.05 0.10 0.01 0.04 -0.03 23 1 -0.02 0.02 -0.02 0.34 0.04 -0.02 -0.09 0.05 0.02 28 29 30 A A A Frequencies -- 1022.4390 1044.4233 1068.8793 Red. masses -- 2.8213 2.0373 1.8667 Frc consts -- 1.7377 1.3094 1.2565 IR Inten -- 4.5596 5.0423 80.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.13 -0.04 -0.08 -0.04 0.04 0.04 0.00 -0.01 2 6 0.04 -0.13 -0.04 0.08 -0.04 -0.04 0.04 0.00 -0.01 3 1 -0.19 -0.16 -0.33 -0.12 -0.08 0.08 -0.14 -0.02 0.06 4 1 -0.19 0.16 -0.33 0.12 -0.08 -0.08 -0.14 0.02 0.06 5 6 -0.03 0.15 -0.05 -0.09 0.01 0.15 -0.01 -0.01 -0.01 6 1 -0.18 0.31 -0.14 0.40 0.14 0.19 -0.03 0.06 -0.04 7 1 -0.04 0.19 -0.05 -0.21 -0.05 -0.40 0.05 -0.15 0.04 8 6 -0.03 -0.15 -0.05 0.09 0.01 -0.15 -0.01 0.01 -0.01 9 1 -0.18 -0.31 -0.14 -0.40 0.14 -0.19 -0.03 -0.06 -0.04 10 1 -0.04 -0.19 -0.05 0.21 -0.05 0.40 0.05 0.15 0.04 11 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.05 0.10 0.04 12 6 0.03 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.01 13 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.05 -0.10 0.04 14 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 15 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 16 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.12 17 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 18 8 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.09 0.00 -0.03 19 8 0.01 0.02 0.01 0.01 0.00 0.00 -0.09 0.00 -0.03 20 6 0.01 0.12 0.13 0.04 0.02 0.06 -0.01 0.04 0.01 21 1 0.18 0.10 0.07 0.06 0.02 0.05 0.03 0.10 -0.05 22 6 0.01 -0.12 0.13 -0.04 0.02 -0.06 -0.01 -0.04 0.01 23 1 0.18 -0.10 0.07 -0.06 0.02 -0.05 0.03 -0.10 -0.05 31 32 33 A A A Frequencies -- 1077.9284 1107.4479 1157.8951 Red. masses -- 3.0384 1.7213 1.5082 Frc consts -- 2.0800 1.2438 1.1913 IR Inten -- 1.2358 4.9621 8.3165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 3 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 4 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 5 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 6 1 -0.02 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 7 1 0.00 0.03 0.04 0.09 -0.24 0.07 0.01 -0.01 0.01 8 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 9 1 0.02 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 10 1 0.00 0.03 -0.04 0.09 0.24 0.07 0.01 0.01 0.01 11 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 12 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 13 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 14 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.12 -0.06 15 1 0.00 -0.01 0.00 0.03 0.00 0.00 0.71 0.00 0.01 16 1 0.00 -0.30 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 17 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.12 -0.06 18 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.02 0.02 -0.04 19 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.02 -0.02 -0.04 20 6 -0.01 0.00 -0.01 0.00 0.10 0.04 0.00 0.00 0.00 21 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 22 6 0.01 0.00 0.01 0.00 -0.10 0.04 0.00 0.00 0.00 23 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 34 35 36 A A A Frequencies -- 1181.5984 1185.4380 1196.5929 Red. masses -- 1.1238 1.1605 2.1787 Frc consts -- 0.9244 0.9608 1.8380 IR Inten -- 43.6344 0.0070 263.6601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.04 0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 0.00 0.00 0.00 3 1 0.23 0.02 0.34 -0.24 -0.05 -0.49 0.11 0.00 0.15 4 1 0.23 -0.02 0.34 0.24 -0.05 0.49 0.11 0.00 0.15 5 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 6 1 -0.14 0.29 -0.14 0.02 -0.07 0.03 -0.03 0.08 -0.03 7 1 0.03 -0.01 0.04 0.04 -0.10 0.02 -0.05 0.12 -0.04 8 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 9 1 -0.14 -0.29 -0.14 -0.02 -0.07 -0.03 -0.03 -0.08 -0.03 10 1 0.03 0.01 0.04 -0.04 -0.10 -0.02 -0.05 -0.12 -0.04 11 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.07 -0.04 0.07 12 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.12 0.00 0.06 13 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.07 0.04 0.07 14 1 0.01 0.03 -0.05 -0.03 0.00 0.01 0.38 -0.38 0.22 15 1 -0.10 0.00 -0.01 0.00 -0.01 0.00 0.17 0.00 0.04 16 1 0.03 0.00 0.04 0.00 0.01 0.00 0.03 0.00 -0.06 17 1 0.01 -0.03 -0.05 0.03 0.00 -0.01 0.38 0.37 0.22 18 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.12 -0.03 -0.09 19 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.12 0.03 -0.09 20 6 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 21 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.02 0.18 -0.10 22 6 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 23 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.02 -0.18 -0.10 37 38 39 A A A Frequencies -- 1206.2715 1224.4293 1280.9835 Red. masses -- 1.0779 1.1058 1.0912 Frc consts -- 0.9241 0.9768 1.0549 IR Inten -- 0.3489 2.7657 3.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 3 1 0.00 0.00 0.00 -0.01 -0.02 0.13 -0.03 -0.01 -0.01 4 1 0.00 0.00 0.00 -0.01 0.02 0.13 0.03 -0.01 0.01 5 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 -0.01 -0.03 6 1 0.00 0.00 0.00 0.14 -0.21 0.15 0.08 -0.42 0.14 7 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.49 -0.15 8 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 9 1 0.00 0.00 0.00 0.14 0.21 0.15 -0.08 -0.42 -0.13 10 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.49 0.15 11 6 -0.02 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.01 12 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.02 0.00 0.03 0.01 0.00 -0.01 0.01 0.01 0.01 14 1 0.03 -0.08 0.02 -0.12 0.07 -0.02 0.01 -0.05 0.03 15 1 0.00 0.74 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 16 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 17 1 -0.03 -0.08 -0.02 -0.12 -0.07 -0.02 -0.01 -0.05 -0.03 18 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 19 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 21 1 0.00 0.01 0.00 -0.02 0.18 -0.09 0.01 0.02 -0.01 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 23 1 0.00 0.01 0.00 -0.02 -0.18 -0.09 -0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1300.8713 1315.7695 1359.3637 Red. masses -- 1.2560 1.9281 1.3331 Frc consts -- 1.2523 1.9667 1.4514 IR Inten -- 0.6178 8.6584 0.9236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 2 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 3 1 -0.01 0.00 0.01 0.06 -0.02 0.04 0.16 -0.01 0.28 4 1 0.01 0.00 -0.01 0.06 0.02 0.04 -0.16 -0.01 -0.28 5 6 0.00 0.00 0.00 -0.06 0.13 -0.05 -0.05 0.08 -0.05 6 1 0.00 0.05 -0.01 0.23 -0.42 0.23 0.18 -0.37 0.17 7 1 0.02 -0.04 0.02 0.13 -0.27 0.13 0.13 -0.29 0.13 8 6 0.00 0.00 0.00 -0.06 -0.13 -0.05 0.05 0.08 0.05 9 1 0.00 0.05 0.01 0.23 0.42 0.23 -0.18 -0.37 -0.17 10 1 -0.02 -0.04 -0.02 0.13 0.27 0.13 -0.13 -0.29 -0.13 11 6 -0.06 0.06 -0.05 -0.02 0.02 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.06 0.06 0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 14 1 0.36 -0.46 0.22 0.13 -0.07 0.02 -0.01 0.00 0.00 15 1 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 1 -0.36 -0.46 -0.22 0.13 0.07 0.02 0.01 0.00 0.00 18 8 -0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 21 1 0.00 0.02 -0.01 -0.04 0.14 -0.12 -0.03 0.22 -0.12 22 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 23 1 0.00 0.02 0.01 -0.04 -0.14 -0.12 0.03 0.22 0.12 43 44 45 A A A Frequencies -- 1396.4402 1452.0639 1455.9648 Red. masses -- 1.5739 1.3485 2.7890 Frc consts -- 1.8083 1.6753 3.4834 IR Inten -- 2.6860 4.8762 55.4163 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.07 2 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.07 0.06 0.07 3 1 0.16 0.05 0.33 0.01 0.00 0.01 -0.20 0.04 -0.15 4 1 -0.16 0.05 -0.33 -0.01 0.00 -0.01 -0.20 -0.04 -0.15 5 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 6 1 -0.10 0.22 -0.07 -0.01 0.00 0.00 -0.01 0.20 -0.10 7 1 -0.05 0.17 -0.08 -0.01 0.01 -0.02 -0.12 0.24 -0.04 8 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 9 1 0.10 0.22 0.07 0.01 0.00 0.00 -0.01 -0.20 -0.10 10 1 0.05 0.17 0.08 0.01 0.01 0.02 -0.12 -0.24 -0.04 11 6 0.00 0.00 0.00 0.05 -0.03 0.04 -0.07 0.22 -0.01 12 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.22 -0.01 14 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.40 -0.16 0.17 15 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 16 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 17 1 0.00 0.00 0.00 0.11 0.15 0.05 0.40 0.16 0.17 18 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 19 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 20 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.08 -0.05 21 1 -0.06 0.41 -0.26 0.00 0.01 -0.01 -0.02 -0.09 0.06 22 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.08 -0.05 23 1 0.06 0.41 0.26 0.00 0.01 0.01 -0.02 0.09 0.06 46 47 48 A A A Frequencies -- 1475.5974 1500.6881 1522.8932 Red. masses -- 1.8948 1.0932 1.1547 Frc consts -- 2.4308 1.4505 1.5778 IR Inten -- 13.3633 0.7425 8.9391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.13 0.00 0.00 0.01 0.00 -0.01 0.01 2 6 -0.06 0.01 -0.13 0.00 0.00 -0.01 0.00 0.01 0.01 3 1 0.21 0.01 0.47 0.01 0.00 0.02 -0.02 0.00 -0.02 4 1 0.21 -0.01 0.47 -0.01 0.00 -0.02 -0.02 0.00 -0.02 5 6 0.01 0.02 0.01 0.03 0.04 0.03 -0.04 -0.03 -0.04 6 1 0.12 -0.08 0.08 -0.45 -0.21 0.01 0.45 0.22 -0.02 7 1 0.06 -0.05 0.08 -0.01 -0.24 -0.43 0.01 0.24 0.42 8 6 0.01 -0.02 0.01 -0.03 0.04 -0.03 -0.04 0.03 -0.04 9 1 0.12 0.08 0.08 0.45 -0.21 -0.01 0.45 -0.22 -0.01 10 1 0.06 0.05 0.08 0.01 -0.24 0.43 0.01 -0.24 0.42 11 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.01 0.04 0.00 14 1 0.06 -0.03 0.05 0.02 -0.01 0.00 -0.07 0.03 -0.04 15 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.01 16 1 0.01 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.03 17 1 0.06 0.03 0.05 -0.02 -0.01 0.00 -0.07 -0.03 -0.04 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.02 0.12 0.03 -0.01 0.01 -0.02 0.00 0.02 -0.01 21 1 0.07 -0.25 0.27 0.00 -0.05 0.01 0.00 -0.01 0.01 22 6 0.02 -0.12 0.03 0.01 0.01 0.02 0.00 -0.02 -0.01 23 1 0.07 0.25 0.27 0.00 -0.05 -0.01 0.00 0.01 0.01 49 50 51 A A A Frequencies -- 1558.5427 1565.1538 1606.7327 Red. masses -- 1.1611 3.7002 3.9084 Frc consts -- 1.6617 5.3406 5.9448 IR Inten -- 11.4322 9.1813 1.7507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.04 -0.09 0.11 0.09 -0.09 0.22 2 6 -0.01 -0.02 -0.02 0.04 0.09 0.11 -0.09 -0.09 -0.22 3 1 0.01 -0.02 0.00 -0.03 0.10 0.01 0.15 -0.11 0.25 4 1 0.01 0.02 0.00 -0.03 -0.10 0.01 -0.15 -0.11 -0.25 5 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.02 0.01 0.03 6 1 0.06 0.00 0.01 -0.27 0.02 -0.07 0.20 0.00 0.07 7 1 0.01 0.01 0.05 -0.06 0.00 -0.22 0.03 0.05 0.12 8 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 0.01 -0.03 9 1 0.06 0.00 0.01 -0.27 -0.02 -0.08 -0.20 0.00 -0.07 10 1 0.01 -0.01 0.05 -0.06 0.00 -0.22 -0.03 0.05 -0.12 11 6 0.01 0.02 0.00 0.01 -0.18 0.02 0.01 0.00 0.00 12 6 -0.08 0.00 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 13 6 0.01 -0.02 0.00 0.01 0.18 0.02 -0.01 0.00 0.00 14 1 0.00 0.00 0.02 -0.13 0.08 -0.17 -0.02 -0.01 0.02 15 1 0.66 0.00 -0.20 0.34 0.00 -0.09 0.00 0.00 0.00 16 1 0.38 0.00 0.58 0.18 0.00 0.27 0.00 0.00 0.00 17 1 0.00 0.00 0.02 -0.13 -0.08 -0.17 0.02 -0.01 -0.02 18 8 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 20 6 0.00 -0.04 0.02 -0.02 0.23 -0.11 -0.07 0.12 -0.22 21 1 0.00 0.04 -0.03 0.01 -0.20 0.16 -0.01 -0.45 0.09 22 6 0.00 0.04 0.02 -0.02 -0.23 -0.11 0.07 0.12 0.22 23 1 0.00 -0.04 -0.03 0.01 0.20 0.16 0.01 -0.45 -0.09 52 53 54 A A A Frequencies -- 2952.6756 3014.8035 3030.0709 Red. masses -- 1.0719 1.0609 1.0606 Frc consts -- 5.5058 5.6815 5.7371 IR Inten -- 202.8087 36.2575 74.7228 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 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 4 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 6 1 0.00 0.00 0.00 0.09 -0.14 -0.39 -0.10 0.16 0.43 7 1 0.01 0.00 0.00 -0.52 -0.17 0.15 0.48 0.16 -0.14 8 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 9 1 0.00 0.00 0.00 -0.09 -0.14 0.39 -0.10 -0.16 0.43 10 1 0.01 0.00 0.00 0.52 -0.17 -0.15 0.48 -0.16 -0.14 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.9425 3058.2004 3095.8833 Red. masses -- 1.1039 1.1036 1.0958 Frc consts -- 5.9870 6.0811 6.1879 IR Inten -- 2.6021 52.0562 40.0160 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 6 1 -0.10 0.20 0.52 -0.09 0.19 0.48 0.00 0.00 0.00 7 1 -0.38 -0.14 0.09 -0.43 -0.15 0.11 0.00 0.00 0.00 8 6 -0.04 0.00 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 9 1 0.10 0.20 -0.52 -0.09 -0.19 0.48 0.00 0.00 0.00 10 1 0.39 -0.14 -0.09 -0.43 0.15 0.11 0.00 0.00 0.00 11 6 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 -0.01 0.00 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.96 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3158.4341 3161.3392 3181.0515 Red. masses -- 1.0859 1.0880 1.0912 Frc consts -- 6.3822 6.4063 6.5055 IR Inten -- 16.7120 2.0163 26.5459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.30 0.02 4 1 0.09 0.63 -0.03 -0.09 -0.66 0.03 0.04 0.30 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 7 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 11 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 21 1 -0.12 -0.16 -0.24 0.08 0.10 0.16 0.26 0.31 0.49 22 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 23 1 0.12 -0.16 0.24 0.08 -0.10 0.16 -0.26 0.31 -0.49 61 62 63 A A A Frequencies -- 3196.8045 3234.7606 3254.3696 Red. masses -- 1.0972 1.0891 1.1028 Frc consts -- 6.6065 6.7143 6.8815 IR Inten -- 22.7686 0.1549 7.2770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.20 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.03 -0.20 0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 14 1 0.00 0.00 0.00 0.21 0.43 0.52 0.21 0.43 0.51 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.00 0.00 0.00 -0.21 0.43 -0.52 0.21 -0.44 0.51 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.27 -0.34 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.27 0.34 -0.52 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 923.281301805.618621945.23968 X 0.99964 0.00000 0.02682 Y 0.00000 1.00000 -0.00002 Z -0.02682 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09381 0.04797 0.04453 Rotational constants (GHZ): 1.95470 0.99951 0.92777 1 imaginary frequencies ignored. Zero-point vibrational energy 506373.1 (Joules/Mol) 121.02606 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.25 157.58 189.92 233.89 240.41 (Kelvin) 335.28 381.73 563.34 759.50 789.66 838.21 858.74 1008.88 1070.94 1119.00 1174.75 1176.34 1199.30 1216.87 1246.07 1328.16 1380.92 1382.41 1395.77 1448.91 1460.54 1471.06 1502.69 1537.88 1550.90 1593.37 1665.95 1700.05 1705.58 1721.63 1735.55 1761.68 1843.05 1871.66 1893.10 1955.82 2009.16 2089.19 2094.81 2123.05 2159.15 2191.10 2242.39 2251.90 2311.73 4248.24 4337.62 4359.59 4365.16 4400.06 4454.28 4544.28 4548.46 4576.82 4599.48 4654.09 4682.31 Zero-point correction= 0.192867 (Hartree/Particle) Thermal correction to Energy= 0.202370 Thermal correction to Enthalpy= 0.203314 Thermal correction to Gibbs Free Energy= 0.157853 Sum of electronic and zero-point Energies= -500.315517 Sum of electronic and thermal Energies= -500.306014 Sum of electronic and thermal Enthalpies= -500.305070 Sum of electronic and thermal Free Energies= -500.350531 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.989 36.784 95.680 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.563 Vibrational 125.211 30.823 25.149 Vibration 1 0.598 1.970 4.263 Vibration 2 0.606 1.942 3.277 Vibration 3 0.612 1.921 2.917 Vibration 4 0.623 1.888 2.520 Vibration 5 0.624 1.883 2.468 Vibration 6 0.654 1.790 1.855 Vibration 7 0.671 1.737 1.627 Vibration 8 0.759 1.488 0.994 Vibration 9 0.883 1.188 0.592 Vibration 10 0.904 1.142 0.547 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.247028D-72 -72.607254 -167.184381 Total V=0 0.127456D+17 16.105361 37.083964 Vib (Bot) 0.519821D-86 -86.284146 -198.676589 Vib (Bot) 1 0.311678D+01 0.493706 1.136801 Vib (Bot) 2 0.187018D+01 0.271883 0.626035 Vib (Bot) 3 0.154364D+01 0.188546 0.434142 Vib (Bot) 4 0.124261D+01 0.094336 0.217216 Vib (Bot) 5 0.120722D+01 0.081785 0.188317 Vib (Bot) 6 0.844063D+00 -0.073625 -0.169528 Vib (Bot) 7 0.730139D+00 -0.136595 -0.314521 Vib (Bot) 8 0.458018D+00 -0.339118 -0.780847 Vib (Bot) 9 0.303566D+00 -0.517747 -1.192157 Vib (Bot) 10 0.286252D+00 -0.543252 -1.250884 Vib (Bot) 11 0.260883D+00 -0.583555 -1.343684 Vib (Bot) 12 0.250987D+00 -0.600348 -1.382353 Vib (V=0) 0.268206D+03 2.428469 5.591756 Vib (V=0) 1 0.365663D+01 0.563081 1.296543 Vib (V=0) 2 0.243586D+01 0.386653 0.890302 Vib (V=0) 3 0.212260D+01 0.326867 0.752640 Vib (V=0) 4 0.183943D+01 0.264684 0.609458 Vib (V=0) 5 0.180666D+01 0.256877 0.591482 Vib (V=0) 6 0.148104D+01 0.170567 0.392746 Vib (V=0) 7 0.138493D+01 0.141428 0.325650 Vib (V=0) 8 0.117807D+01 0.071171 0.163878 Vib (V=0) 9 0.108494D+01 0.035405 0.081523 Vib (V=0) 10 0.107614D+01 0.031870 0.073383 Vib (V=0) 11 0.106397D+01 0.026929 0.062005 Vib (V=0) 12 0.105946D+01 0.025084 0.057759 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.644634D+06 5.809313 13.376438 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001665 0.000001914 -0.000002471 2 6 -0.000001679 -0.000002082 0.000004262 3 1 0.000000824 -0.000000433 0.000000155 4 1 -0.000000598 -0.000000083 0.000000439 5 6 0.000001028 0.000002225 -0.000002587 6 1 0.000002078 0.000000738 -0.000001107 7 1 -0.000000171 0.000000364 -0.000001844 8 6 0.000000041 0.000000192 -0.000001836 9 1 -0.000000535 0.000000052 -0.000001291 10 1 0.000000509 -0.000001523 0.000000086 11 6 -0.000002285 0.000000836 -0.000002652 12 6 -0.000003447 -0.000021631 -0.000000768 13 6 0.000014388 -0.000001714 0.000004538 14 1 -0.000004184 -0.000000174 0.000001822 15 1 0.000000200 0.000001116 0.000002689 16 1 0.000001309 -0.000001891 0.000003698 17 1 0.000004607 -0.000000693 -0.000001504 18 8 0.000009977 0.000012140 0.000002024 19 8 -0.000020069 0.000011823 -0.000001501 20 6 -0.000000139 -0.000000062 0.000000575 21 1 -0.000001452 -0.000000389 0.000000127 22 6 0.000003278 -0.000000279 -0.000003224 23 1 -0.000002013 -0.000000443 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021631 RMS 0.000004949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013763 RMS 0.000001894 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02833 0.00047 0.00200 0.00262 0.00319 Eigenvalues --- 0.00505 0.00837 0.01264 0.01406 0.01443 Eigenvalues --- 0.01610 0.01632 0.01904 0.01992 0.02555 Eigenvalues --- 0.02810 0.03202 0.03218 0.03493 0.03617 Eigenvalues --- 0.03814 0.03914 0.04383 0.04907 0.05098 Eigenvalues --- 0.05540 0.05862 0.06884 0.07122 0.08288 Eigenvalues --- 0.08904 0.09704 0.10245 0.10972 0.11421 Eigenvalues --- 0.11705 0.12238 0.13085 0.14615 0.17289 Eigenvalues --- 0.21926 0.23059 0.24272 0.26638 0.28018 Eigenvalues --- 0.29518 0.29653 0.31029 0.32473 0.32589 Eigenvalues --- 0.32715 0.33034 0.34259 0.35025 0.35324 Eigenvalues --- 0.35329 0.35437 0.35753 0.35895 0.40453 Eigenvalues --- 0.41810 0.42796 0.43792 Eigenvalue 1 is -2.83D-02 should be greater than 0.000000 Eigenvector: R7 R3 D71 D73 D80 1 0.54422 0.54422 -0.15938 0.15937 0.14193 D92 D45 D22 D7 D33 1 -0.14192 0.12525 -0.12524 0.11897 -0.11895 Angle between quadratic step and forces= 79.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014400 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R2 2.86172 0.00000 0.00000 0.00000 0.00000 2.86172 R3 4.34156 0.00000 0.00000 0.00007 0.00007 4.34163 R4 2.61366 0.00000 0.00000 0.00000 0.00000 2.61366 R5 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R6 2.86171 0.00000 0.00000 0.00001 0.00001 2.86172 R7 4.34166 0.00000 0.00000 -0.00003 -0.00003 4.34163 R8 2.61366 0.00000 0.00000 0.00000 0.00000 2.61366 R9 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R10 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R11 2.94251 0.00000 0.00000 0.00000 0.00000 2.94251 R12 4.41811 0.00000 0.00000 -0.00065 -0.00065 4.41747 R13 2.07396 0.00000 0.00000 0.00000 0.00000 2.07396 R14 2.07458 0.00000 0.00000 0.00000 0.00000 2.07458 R15 4.41654 0.00000 0.00000 0.00092 0.00092 4.41747 R16 2.61517 0.00000 0.00000 -0.00001 -0.00001 2.61516 R17 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R18 2.63208 0.00000 0.00000 0.00000 0.00000 2.63208 R19 2.06701 0.00000 0.00000 0.00001 0.00001 2.06702 R20 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 R21 2.68514 -0.00001 0.00000 -0.00006 -0.00006 2.68508 R22 2.68502 0.00001 0.00000 0.00006 0.00006 2.68508 R23 2.04264 0.00000 0.00000 0.00000 0.00000 2.04265 R24 2.63212 -0.00001 0.00000 -0.00004 -0.00004 2.63208 R25 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 R26 2.66572 0.00000 0.00000 0.00000 0.00000 2.66573 R27 2.05285 0.00000 0.00000 0.00000 0.00000 2.05285 A1 2.02399 0.00000 0.00000 0.00001 0.00001 2.02401 A2 1.73706 0.00000 0.00000 0.00001 0.00001 1.73708 A3 2.07652 0.00000 0.00000 0.00000 0.00000 2.07652 A4 1.64493 0.00000 0.00000 0.00009 0.00009 1.64502 A5 2.10510 0.00000 0.00000 -0.00004 -0.00004 2.10506 A6 1.69932 0.00000 0.00000 -0.00004 -0.00004 1.69929 A7 2.02401 0.00000 0.00000 0.00000 0.00000 2.02401 A8 1.73708 0.00000 0.00000 0.00000 0.00000 1.73708 A9 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A10 1.64509 0.00000 0.00000 -0.00007 -0.00007 1.64502 A11 2.10502 0.00000 0.00000 0.00004 0.00004 2.10506 A12 1.69929 0.00000 0.00000 -0.00001 -0.00001 1.69929 A13 1.92309 0.00000 0.00000 -0.00002 -0.00002 1.92307 A14 1.88512 0.00000 0.00000 0.00003 0.00003 1.88515 A15 1.96915 0.00000 0.00000 0.00000 0.00000 1.96915 A16 1.83810 0.00000 0.00000 0.00000 0.00000 1.83810 A17 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A18 1.90576 0.00000 0.00000 0.00000 0.00000 1.90575 A19 1.77091 0.00000 0.00000 0.00019 0.00019 1.77110 A20 1.96915 0.00000 0.00000 0.00001 0.00001 1.96915 A21 1.92304 0.00000 0.00000 0.00003 0.00003 1.92307 A22 1.88518 0.00000 0.00000 -0.00004 -0.00004 1.88515 A23 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A24 1.90577 0.00000 0.00000 -0.00002 -0.00002 1.90575 A25 1.83808 0.00000 0.00000 0.00002 0.00002 1.83810 A26 1.77131 0.00000 0.00000 -0.00021 -0.00021 1.77109 A27 1.86855 0.00000 0.00000 0.00001 0.00001 1.86856 A28 1.54508 0.00000 0.00000 -0.00004 -0.00004 1.54504 A29 1.78655 0.00000 0.00000 0.00000 0.00000 1.78654 A30 2.21778 0.00000 0.00000 0.00001 0.00001 2.21779 A31 1.90141 0.00000 0.00000 0.00000 0.00000 1.90140 A32 2.03564 0.00000 0.00000 0.00001 0.00001 2.03565 A33 1.92833 0.00000 0.00000 -0.00002 -0.00002 1.92830 A34 1.91294 0.00000 0.00000 0.00003 0.00003 1.91297 A35 1.91300 0.00000 0.00000 -0.00003 -0.00003 1.91297 A36 1.91838 0.00000 0.00000 0.00001 0.00001 1.91839 A37 1.91838 0.00000 0.00000 0.00001 0.00001 1.91839 A38 1.87198 0.00000 0.00000 0.00001 0.00001 1.87199 A39 1.86856 0.00000 0.00000 -0.00001 -0.00001 1.86856 A40 1.54495 0.00000 0.00000 0.00009 0.00009 1.54504 A41 1.78664 0.00000 0.00000 -0.00009 -0.00009 1.78654 A42 2.21782 0.00000 0.00000 -0.00002 -0.00002 2.21779 A43 1.90138 0.00000 0.00000 0.00002 0.00002 1.90140 A44 2.03565 0.00000 0.00000 0.00000 0.00000 2.03565 A45 1.81871 0.00000 0.00000 0.00001 0.00001 1.81873 A46 1.81880 0.00000 0.00000 -0.00007 -0.00007 1.81873 A47 1.84815 0.00000 0.00000 0.00004 0.00004 1.84818 A48 1.84818 0.00000 0.00000 0.00000 0.00000 1.84818 A49 2.09654 0.00000 0.00000 0.00001 0.00001 2.09656 A50 2.06880 0.00000 0.00000 -0.00001 -0.00001 2.06880 A51 2.09085 0.00000 0.00000 0.00000 0.00000 2.09084 A52 2.06878 0.00000 0.00000 0.00001 0.00001 2.06880 A53 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A54 2.09084 0.00000 0.00000 0.00000 0.00000 2.09084 D1 3.00637 0.00000 0.00000 -0.00020 -0.00020 3.00617 D2 0.83058 0.00000 0.00000 -0.00023 -0.00023 0.83035 D3 -1.16862 0.00000 0.00000 -0.00024 -0.00024 -1.16886 D4 1.21298 0.00000 0.00000 -0.00026 -0.00026 1.21272 D5 -0.96281 0.00000 0.00000 -0.00029 -0.00029 -0.96311 D6 -2.96201 0.00000 0.00000 -0.00031 -0.00031 -2.96232 D7 -0.55233 0.00000 0.00000 -0.00026 -0.00026 -0.55260 D8 -2.72812 0.00000 0.00000 -0.00029 -0.00029 -2.72842 D9 1.55587 0.00000 0.00000 -0.00031 -0.00031 1.55556 D10 3.11037 0.00000 0.00000 0.00000 0.00000 3.11036 D11 -0.92966 0.00000 0.00000 0.00000 0.00000 -0.92966 D12 1.11174 0.00000 0.00000 0.00002 0.00002 1.11176 D13 -1.12667 0.00000 0.00000 0.00003 0.00003 -1.12664 D14 1.11649 0.00000 0.00000 0.00004 0.00004 1.11653 D15 -3.12529 0.00000 0.00000 0.00005 0.00005 -3.12524 D16 0.99624 0.00000 0.00000 0.00000 0.00000 0.99624 D17 -3.04379 0.00000 0.00000 0.00001 0.00001 -3.04378 D18 -1.00238 0.00000 0.00000 0.00003 0.00003 -1.00236 D19 -0.09422 0.00000 0.00000 -0.00001 -0.00001 -0.09424 D20 -2.98786 0.00000 0.00000 -0.00003 -0.00003 -2.98789 D21 -2.80640 0.00000 0.00000 0.00006 0.00006 -2.80635 D22 0.58314 0.00000 0.00000 0.00004 0.00004 0.58318 D23 1.74200 0.00000 0.00000 -0.00002 -0.00002 1.74199 D24 -1.15163 0.00000 0.00000 -0.00003 -0.00003 -1.15167 D25 -0.83013 0.00000 0.00000 -0.00022 -0.00022 -0.83035 D26 1.16908 0.00000 0.00000 -0.00022 -0.00022 1.16886 D27 -3.00597 0.00000 0.00000 -0.00021 -0.00021 -3.00617 D28 0.96336 0.00000 0.00000 -0.00026 -0.00026 0.96310 D29 2.96257 0.00000 0.00000 -0.00026 -0.00026 2.96232 D30 -1.21247 0.00000 0.00000 -0.00024 -0.00024 -1.21272 D31 2.72872 0.00000 0.00000 -0.00030 -0.00030 2.72842 D32 -1.55526 0.00000 0.00000 -0.00030 -0.00030 -1.55556 D33 0.55288 0.00000 0.00000 -0.00029 -0.00029 0.55260 D34 -3.11037 0.00000 0.00000 0.00000 0.00000 -3.11036 D35 0.92965 0.00000 0.00000 0.00000 0.00000 0.92966 D36 -1.11176 0.00000 0.00000 0.00000 0.00000 -1.11176 D37 1.12662 0.00000 0.00000 0.00002 0.00002 1.12664 D38 -1.11655 0.00000 0.00000 0.00002 0.00002 -1.11653 D39 3.12522 0.00000 0.00000 0.00002 0.00002 3.12524 D40 -0.99624 0.00000 0.00000 -0.00001 -0.00001 -0.99624 D41 3.04378 0.00000 0.00000 -0.00001 -0.00001 3.04377 D42 1.00237 0.00000 0.00000 -0.00001 -0.00001 1.00236 D43 2.98791 0.00000 0.00000 -0.00002 -0.00002 2.98789 D44 0.09429 0.00000 0.00000 -0.00005 -0.00005 0.09424 D45 -0.58325 0.00000 0.00000 0.00007 0.00007 -0.58319 D46 2.80631 0.00000 0.00000 0.00003 0.00003 2.80635 D47 1.15168 0.00000 0.00000 -0.00001 -0.00001 1.15167 D48 -1.74194 0.00000 0.00000 -0.00004 -0.00004 -1.74199 D49 -0.62103 0.00000 0.00000 0.00019 0.00019 -0.62084 D50 -2.64989 0.00000 0.00000 0.00017 0.00017 -2.64972 D51 1.57306 0.00000 0.00000 0.00018 0.00018 1.57324 D52 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D53 2.16771 0.00000 0.00000 0.00040 0.00040 2.16811 D54 -2.09677 0.00000 0.00000 0.00041 0.00041 -2.09636 D55 -2.16849 0.00000 0.00000 0.00038 0.00038 -2.16811 D56 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D57 2.01829 0.00000 0.00000 0.00043 0.00043 2.01872 D58 2.09597 0.00000 0.00000 0.00039 0.00039 2.09636 D59 -2.01915 0.00000 0.00000 0.00043 0.00043 -2.01872 D60 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D61 -0.33783 0.00000 0.00000 -0.00025 -0.00025 -0.33807 D62 0.62063 0.00000 0.00000 0.00021 0.00021 0.62084 D63 -1.57342 0.00000 0.00000 0.00018 0.00018 -1.57323 D64 2.64952 0.00000 0.00000 0.00020 0.00020 2.64972 D65 0.33836 0.00000 0.00000 -0.00029 -0.00029 0.33807 D66 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D67 -1.77010 0.00000 0.00000 -0.00010 -0.00010 -1.77020 D68 1.92001 0.00000 0.00000 -0.00009 -0.00009 1.91992 D69 1.77023 0.00000 0.00000 -0.00003 -0.00003 1.77020 D70 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D71 -2.59293 0.00000 0.00000 -0.00013 -0.00013 -2.59306 D72 -1.91993 0.00000 0.00000 0.00001 0.00001 -1.91992 D73 2.59317 0.00000 0.00000 -0.00010 -0.00010 2.59307 D74 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D75 0.64602 0.00000 0.00000 0.00012 0.00012 0.64614 D76 -1.28061 0.00000 0.00000 0.00014 0.00014 -1.28047 D77 2.44548 0.00000 0.00000 0.00010 0.00010 2.44557 D78 -2.16008 0.00000 0.00000 0.00015 0.00015 -2.15993 D79 -0.18567 0.00000 0.00000 0.00016 0.00016 -0.18551 D80 2.47176 0.00000 0.00000 0.00020 0.00020 2.47196 D81 2.37437 0.00000 0.00000 -0.00019 -0.00019 2.37418 D82 -1.78630 0.00000 0.00000 -0.00020 -0.00020 -1.78650 D83 0.29878 0.00000 0.00000 -0.00018 -0.00018 0.29860 D84 -2.37429 0.00000 0.00000 0.00011 0.00011 -2.37418 D85 1.78635 0.00000 0.00000 0.00015 0.00015 1.78650 D86 -0.29873 0.00000 0.00000 0.00013 0.00013 -0.29860 D87 -0.64629 0.00000 0.00000 0.00015 0.00015 -0.64614 D88 1.28025 0.00000 0.00000 0.00021 0.00021 1.28047 D89 -2.44578 0.00000 0.00000 0.00021 0.00021 -2.44557 D90 2.16000 0.00000 0.00000 -0.00007 -0.00007 2.15993 D91 0.18554 0.00000 0.00000 -0.00003 -0.00003 0.18551 D92 -2.47195 0.00000 0.00000 -0.00001 -0.00001 -2.47196 D93 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D94 2.89440 0.00000 0.00000 0.00008 0.00008 2.89449 D95 -2.89452 0.00000 0.00000 0.00004 0.00004 -2.89449 D96 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-5.263111D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,8) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,13) 2.2975 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3831 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0883 -DE/DX = 0.0 ! ! R6 R(2,5) 1.5144 -DE/DX = 0.0 ! ! R7 R(2,11) 2.2975 -DE/DX = 0.0 ! ! R8 R(2,22) 1.3831 -DE/DX = 0.0 ! ! R9 R(5,6) 1.0975 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0978 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5571 -DE/DX = 0.0 ! ! R12 R(6,14) 2.338 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0975 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0978 -DE/DX = 0.0 ! ! R15 R(9,17) 2.3371 -DE/DX = 0.0 ! ! R16 R(11,13) 1.3839 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0809 -DE/DX = 0.0 ! ! R18 R(11,18) 1.3928 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0938 -DE/DX = 0.0 ! ! R20 R(12,16) 1.1048 -DE/DX = 0.0 ! ! R21 R(12,18) 1.4209 -DE/DX = 0.0 ! ! R22 R(12,19) 1.4209 -DE/DX = 0.0 ! ! R23 R(13,17) 1.0809 -DE/DX = 0.0 ! ! R24 R(13,19) 1.3929 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0863 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4106 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0863 -DE/DX = 0.0 ! ! A1 A(4,1,8) 115.9663 -DE/DX = 0.0 ! ! A2 A(4,1,13) 99.5265 -DE/DX = 0.0 ! ! A3 A(4,1,20) 118.9759 -DE/DX = 0.0 ! ! A4 A(8,1,13) 94.2475 -DE/DX = 0.0 ! ! A5 A(8,1,20) 120.6131 -DE/DX = 0.0 ! ! A6 A(13,1,20) 97.3641 -DE/DX = 0.0 ! ! A7 A(3,2,5) 115.967 -DE/DX = 0.0 ! ! A8 A(3,2,11) 99.5274 -DE/DX = 0.0 ! ! A9 A(3,2,22) 118.9763 -DE/DX = 0.0 ! ! A10 A(5,2,11) 94.2565 -DE/DX = 0.0 ! ! A11 A(5,2,22) 120.6087 -DE/DX = 0.0 ! ! A12 A(11,2,22) 97.3624 -DE/DX = 0.0 ! ! A13 A(2,5,6) 110.1847 -DE/DX = 0.0 ! ! A14 A(2,5,7) 108.0095 -DE/DX = 0.0 ! ! A15 A(2,5,8) 112.8242 -DE/DX = 0.0 ! ! A16 A(6,5,7) 105.3153 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.9905 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.1918 -DE/DX = 0.0 ! ! A19 A(5,6,14) 101.4656 -DE/DX = 0.0 ! ! A20 A(1,8,5) 112.8238 -DE/DX = 0.0 ! ! A21 A(1,8,9) 110.1822 -DE/DX = 0.0 ! ! A22 A(1,8,10) 108.0131 -DE/DX = 0.0 ! ! A23 A(5,8,9) 110.9903 -DE/DX = 0.0 ! ! A24 A(5,8,10) 109.1928 -DE/DX = 0.0 ! ! A25 A(9,8,10) 105.3141 -DE/DX = 0.0 ! ! A26 A(8,9,17) 101.4886 -DE/DX = 0.0 ! ! A27 A(2,11,13) 107.0599 -DE/DX = 0.0 ! ! A28 A(2,11,14) 88.5267 -DE/DX = 0.0 ! ! A29 A(2,11,18) 102.3615 -DE/DX = 0.0 ! ! A30 A(13,11,14) 127.0695 -DE/DX = 0.0 ! ! A31 A(13,11,18) 108.9426 -DE/DX = 0.0 ! ! A32 A(14,11,18) 116.6336 -DE/DX = 0.0 ! ! A33 A(15,12,16) 110.4849 -DE/DX = 0.0 ! ! A34 A(15,12,18) 109.6033 -DE/DX = 0.0 ! ! A35 A(15,12,19) 109.6065 -DE/DX = 0.0 ! ! A36 A(16,12,18) 109.9151 -DE/DX = 0.0 ! ! A37 A(16,12,19) 109.9151 -DE/DX = 0.0 ! ! A38 A(18,12,19) 107.2565 -DE/DX = 0.0 ! ! A39 A(1,13,11) 107.0607 -DE/DX = 0.0 ! ! A40 A(1,13,17) 88.5189 -DE/DX = 0.0 ! ! A41 A(1,13,19) 102.3668 -DE/DX = 0.0 ! ! A42 A(11,13,17) 127.0715 -DE/DX = 0.0 ! ! A43 A(11,13,19) 108.9413 -DE/DX = 0.0 ! ! A44 A(17,13,19) 116.6343 -DE/DX = 0.0 ! ! A45 A(6,14,11) 104.2046 -DE/DX = 0.0 ! ! A46 A(9,17,13) 104.2097 -DE/DX = 0.0 ! ! A47 A(11,18,12) 105.891 -DE/DX = 0.0 ! ! A48 A(12,19,13) 105.8932 -DE/DX = 0.0 ! ! A49 A(1,20,21) 120.1231 -DE/DX = 0.0 ! ! A50 A(1,20,22) 118.5337 -DE/DX = 0.0 ! ! A51 A(21,20,22) 119.7967 -DE/DX = 0.0 ! ! A52 A(2,22,20) 118.5325 -DE/DX = 0.0 ! ! A53 A(2,22,23) 120.1244 -DE/DX = 0.0 ! ! A54 A(20,22,23) 119.7963 -DE/DX = 0.0 ! ! D1 D(4,1,8,5) 172.2523 -DE/DX = 0.0 ! ! D2 D(4,1,8,9) 47.5886 -DE/DX = 0.0 ! ! D3 D(4,1,8,10) -66.9568 -DE/DX = 0.0 ! ! D4 D(13,1,8,5) 69.4984 -DE/DX = 0.0 ! ! D5 D(13,1,8,9) -55.1652 -DE/DX = 0.0 ! ! D6 D(13,1,8,10) -169.7107 -DE/DX = 0.0 ! ! D7 D(20,1,8,5) -31.6463 -DE/DX = 0.0 ! ! D8 D(20,1,8,9) -156.3099 -DE/DX = 0.0 ! ! D9 D(20,1,8,10) 89.1446 -DE/DX = 0.0 ! ! D10 D(4,1,13,11) 178.2109 -DE/DX = 0.0 ! ! D11 D(4,1,13,17) -53.2656 -DE/DX = 0.0 ! ! D12 D(4,1,13,19) 63.6983 -DE/DX = 0.0 ! ! D13 D(8,1,13,11) -64.5534 -DE/DX = 0.0 ! ! D14 D(8,1,13,17) 63.9701 -DE/DX = 0.0 ! ! D15 D(8,1,13,19) -179.0661 -DE/DX = 0.0 ! ! D16 D(20,1,13,11) 57.0803 -DE/DX = 0.0 ! ! D17 D(20,1,13,17) -174.3962 -DE/DX = 0.0 ! ! D18 D(20,1,13,19) -57.4323 -DE/DX = 0.0 ! ! D19 D(4,1,20,21) -5.3987 -DE/DX = 0.0 ! ! D20 D(4,1,20,22) -171.192 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -160.795 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) 33.4116 -DE/DX = 0.0 ! ! D23 D(13,1,20,21) 99.8095 -DE/DX = 0.0 ! ! D24 D(13,1,20,22) -65.9838 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) -47.563 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 66.9833 -DE/DX = 0.0 ! ! D27 D(3,2,5,8) -172.2292 -DE/DX = 0.0 ! ! D28 D(11,2,5,6) 55.1966 -DE/DX = 0.0 ! ! D29 D(11,2,5,7) 169.7429 -DE/DX = 0.0 ! ! D30 D(11,2,5,8) -69.4695 -DE/DX = 0.0 ! ! D31 D(22,2,5,6) 156.344 -DE/DX = 0.0 ! ! D32 D(22,2,5,7) -89.1096 -DE/DX = 0.0 ! ! D33 D(22,2,5,8) 31.6779 -DE/DX = 0.0 ! ! D34 D(3,2,11,13) -178.2109 -DE/DX = 0.0 ! ! D35 D(3,2,11,14) 53.2651 -DE/DX = 0.0 ! ! D36 D(3,2,11,18) -63.6994 -DE/DX = 0.0 ! ! D37 D(5,2,11,13) 64.5506 -DE/DX = 0.0 ! ! D38 D(5,2,11,14) -63.9735 -DE/DX = 0.0 ! ! D39 D(5,2,11,18) 179.0621 -DE/DX = 0.0 ! ! D40 D(22,2,11,13) -57.0801 -DE/DX = 0.0 ! ! D41 D(22,2,11,14) 174.3959 -DE/DX = 0.0 ! ! D42 D(22,2,11,18) 57.4314 -DE/DX = 0.0 ! ! D43 D(3,2,22,20) 171.1945 -DE/DX = 0.0 ! ! D44 D(3,2,22,23) 5.4022 -DE/DX = 0.0 ! ! D45 D(5,2,22,20) -33.4178 -DE/DX = 0.0 ! ! D46 D(5,2,22,23) 160.7898 -DE/DX = 0.0 ! ! D47 D(11,2,22,20) 65.9863 -DE/DX = 0.0 ! ! D48 D(11,2,22,23) -99.8061 -DE/DX = 0.0 ! ! D49 D(2,5,6,14) -35.5825 -DE/DX = 0.0 ! ! D50 D(7,5,6,14) -151.8275 -DE/DX = 0.0 ! ! D51 D(8,5,6,14) 90.1295 -DE/DX = 0.0 ! ! D52 D(2,5,8,1) -0.0205 -DE/DX = 0.0 ! ! D53 D(2,5,8,9) 124.2006 -DE/DX = 0.0 ! ! D54 D(2,5,8,10) -120.1359 -DE/DX = 0.0 ! ! D55 D(6,5,8,1) -124.2453 -DE/DX = 0.0 ! ! D56 D(6,5,8,9) -0.0242 -DE/DX = 0.0 ! ! D57 D(6,5,8,10) 115.6392 -DE/DX = 0.0 ! ! D58 D(7,5,8,1) 120.0902 -DE/DX = 0.0 ! ! D59 D(7,5,8,9) -115.6888 -DE/DX = 0.0 ! ! D60 D(7,5,8,10) -0.0253 -DE/DX = 0.0 ! ! D61 D(5,6,14,11) -19.356 -DE/DX = 0.0 ! ! D62 D(1,8,9,17) 35.5593 -DE/DX = 0.0 ! ! D63 D(5,8,9,17) -90.1502 -DE/DX = 0.0 ! ! D64 D(10,8,9,17) 151.8066 -DE/DX = 0.0 ! ! D65 D(8,9,17,13) 19.3867 -DE/DX = 0.0 ! ! D66 D(2,11,13,1) -0.0006 -DE/DX = 0.0 ! ! D67 D(2,11,13,17) -101.4191 -DE/DX = 0.0 ! ! D68 D(2,11,13,19) 110.0087 -DE/DX = 0.0 ! ! D69 D(14,11,13,1) 101.4267 -DE/DX = 0.0 ! ! D70 D(14,11,13,17) 0.0082 -DE/DX = 0.0 ! ! D71 D(14,11,13,19) -148.5641 -DE/DX = 0.0 ! ! D72 D(18,11,13,1) -110.004 -DE/DX = 0.0 ! ! D73 D(18,11,13,17) 148.5775 -DE/DX = 0.0 ! ! D74 D(18,11,13,19) 0.0052 -DE/DX = 0.0 ! ! D75 D(2,11,14,6) 37.0142 -DE/DX = 0.0 ! ! D76 D(13,11,14,6) -73.3734 -DE/DX = 0.0 ! ! D77 D(18,11,14,6) 140.1154 -DE/DX = 0.0 ! ! D78 D(2,11,18,12) -123.7637 -DE/DX = 0.0 ! ! D79 D(13,11,18,12) -10.6381 -DE/DX = 0.0 ! ! D80 D(14,11,18,12) 141.6212 -DE/DX = 0.0 ! ! D81 D(15,12,18,11) 136.0415 -DE/DX = 0.0 ! ! D82 D(16,12,18,11) -102.3472 -DE/DX = 0.0 ! ! D83 D(19,12,18,11) 17.1189 -DE/DX = 0.0 ! ! D84 D(15,12,19,13) -136.0365 -DE/DX = 0.0 ! ! D85 D(16,12,19,13) 102.3502 -DE/DX = 0.0 ! ! D86 D(18,12,19,13) -17.116 -DE/DX = 0.0 ! ! D87 D(1,13,17,9) -37.0297 -DE/DX = 0.0 ! ! D88 D(11,13,17,9) 73.3532 -DE/DX = 0.0 ! ! D89 D(19,13,17,9) -140.1329 -DE/DX = 0.0 ! ! D90 D(1,13,19,12) 123.7589 -DE/DX = 0.0 ! ! D91 D(11,13,19,12) 10.6304 -DE/DX = 0.0 ! ! D92 D(17,13,19,12) -141.632 -DE/DX = 0.0 ! ! D93 D(1,20,22,2) -0.0031 -DE/DX = 0.0 ! ! D94 D(1,20,22,23) 165.837 -DE/DX = 0.0 ! ! D95 D(21,20,22,2) -165.844 -DE/DX = 0.0 ! ! 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(THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 46 minutes 41.2 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Sat Jan 27 16:04:55 2018.