Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10006401/Gau-29409.inp" -scrdir="/home/scan-user-1/run/10006401/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29410. 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 4-Dec-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.954335.cx1b/rwf ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 scrf=check geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,71=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,70=5,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.84649 -0.69758 1.43658 C -0.84634 0.69972 1.43599 C -1.30313 -1.35638 0.29737 C -1.30293 1.35809 0.29645 H -1.15299 2.44514 0.19139 H -0.34962 1.25572 2.24564 H -0.35099 -1.25315 2.24724 H -1.15315 -2.44342 0.19227 C -2.40066 0.76215 -0.51695 H -2.34979 1.14363 -1.57131 H -3.37556 1.13151 -0.09122 C -2.40174 -0.76081 -0.51513 H -2.35388 -1.14504 -1.56865 H -3.37613 -1.1277 -0.08604 C 0.27688 -0.70336 -1.02709 C 1.46549 -1.14046 -0.2436 C 1.46832 1.13875 -0.24308 C 0.27831 0.70499 -1.02648 O 2.15504 -0.00184 0.21815 O 1.95165 2.21804 0.05905 O 1.94571 -2.22124 0.05812 H -0.1434 -1.34771 -1.80339 H -0.13999 1.3506 -1.80284 Add virtual bond connecting atoms C15 and C3 Dist= 4.09D+00. Add virtual bond connecting atoms C18 and C4 Dist= 4.09D+00. Add virtual bond connecting atoms H22 and H13 Dist= 4.22D+00. Add virtual bond connecting atoms H23 and H10 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.393 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.1627 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4906 calculate D2E/DX2 analytically ! ! R11 R(4,18) 2.1626 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(10,23) 2.2315 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(13,22) 2.2321 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4084 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.409 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4893 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.409 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2062 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3338 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.7459 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.2246 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3252 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.7263 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 119.9835 calculate D2E/DX2 analytically ! ! A8 A(1,3,12) 119.897 calculate D2E/DX2 analytically ! ! A9 A(1,3,15) 96.8082 calculate D2E/DX2 analytically ! ! A10 A(8,3,12) 116.2514 calculate D2E/DX2 analytically ! ! A11 A(8,3,15) 98.0462 calculate D2E/DX2 analytically ! ! A12 A(12,3,15) 94.8183 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 119.9632 calculate D2E/DX2 analytically ! ! A14 A(2,4,9) 119.9232 calculate D2E/DX2 analytically ! ! A15 A(2,4,18) 96.7785 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 116.2582 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 98.05 calculate D2E/DX2 analytically ! ! A18 A(9,4,18) 94.8132 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.0817 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.4653 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.5579 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4331 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9397 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0826 calculate D2E/DX2 analytically ! ! A25 A(9,10,23) 100.0127 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 113.5586 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 110.0863 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 107.4492 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.9479 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.0784 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.4397 calculate D2E/DX2 analytically ! ! A32 A(12,13,22) 99.905 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 99.9211 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 107.6037 calculate D2E/DX2 analytically ! ! A35 A(3,15,22) 88.6271 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 107.0063 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 120.5032 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 126.1755 calculate D2E/DX2 analytically ! ! A39 A(15,16,19) 109.017 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 134.7478 calculate D2E/DX2 analytically ! ! A41 A(19,16,21) 116.2332 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 109.018 calculate D2E/DX2 analytically ! ! A43 A(18,17,20) 134.7624 calculate D2E/DX2 analytically ! ! A44 A(19,17,20) 116.2175 calculate D2E/DX2 analytically ! ! A45 A(4,18,15) 107.5484 calculate D2E/DX2 analytically ! ! A46 A(4,18,17) 100.0493 calculate D2E/DX2 analytically ! ! A47 A(4,18,23) 88.6422 calculate D2E/DX2 analytically ! ! A48 A(15,18,17) 106.995 calculate D2E/DX2 analytically ! ! A49 A(15,18,23) 126.1584 calculate D2E/DX2 analytically ! ! A50 A(17,18,23) 120.4924 calculate D2E/DX2 analytically ! ! A51 A(16,19,17) 107.9614 calculate D2E/DX2 analytically ! ! A52 A(13,22,15) 104.6305 calculate D2E/DX2 analytically ! ! A53 A(10,23,18) 104.508 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0076 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -170.3165 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 170.3981 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) 0.074 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,8) 169.2203 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,12) -33.7409 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,15) 65.8273 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,8) -1.1289 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,12) 155.9099 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,15) -104.5219 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,5) -169.2585 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,9) 33.6653 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,18) -65.8847 calculate D2E/DX2 analytically ! ! D14 D(6,2,4,5) 1.0251 calculate D2E/DX2 analytically ! ! D15 D(6,2,4,9) -156.0511 calculate D2E/DX2 analytically ! ! D16 D(6,2,4,18) 104.3989 calculate D2E/DX2 analytically ! ! D17 D(1,3,12,9) 32.3371 calculate D2E/DX2 analytically ! ! D18 D(1,3,12,13) 156.0985 calculate D2E/DX2 analytically ! ! D19 D(1,3,12,14) -88.3824 calculate D2E/DX2 analytically ! ! D20 D(8,3,12,9) -169.7958 calculate D2E/DX2 analytically ! ! D21 D(8,3,12,13) -46.0344 calculate D2E/DX2 analytically ! ! D22 D(8,3,12,14) 69.4846 calculate D2E/DX2 analytically ! ! D23 D(15,3,12,9) -68.3645 calculate D2E/DX2 analytically ! ! D24 D(15,3,12,13) 55.3969 calculate D2E/DX2 analytically ! ! D25 D(15,3,12,14) 170.916 calculate D2E/DX2 analytically ! ! D26 D(1,3,15,16) 54.0997 calculate D2E/DX2 analytically ! ! D27 D(1,3,15,18) -57.4311 calculate D2E/DX2 analytically ! ! D28 D(1,3,15,22) 174.8467 calculate D2E/DX2 analytically ! ! D29 D(8,3,15,16) -67.5807 calculate D2E/DX2 analytically ! ! D30 D(8,3,15,18) -179.1115 calculate D2E/DX2 analytically ! ! D31 D(8,3,15,22) 53.1663 calculate D2E/DX2 analytically ! ! D32 D(12,3,15,16) 175.0187 calculate D2E/DX2 analytically ! ! D33 D(12,3,15,18) 63.4879 calculate D2E/DX2 analytically ! ! D34 D(12,3,15,22) -64.2343 calculate D2E/DX2 analytically ! ! D35 D(2,4,9,10) -155.8822 calculate D2E/DX2 analytically ! ! D36 D(2,4,9,11) 88.6001 calculate D2E/DX2 analytically ! ! D37 D(2,4,9,12) -32.1356 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,10) 46.2209 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,11) -69.2968 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,12) 169.9676 calculate D2E/DX2 analytically ! ! D41 D(18,4,9,10) -55.2134 calculate D2E/DX2 analytically ! ! D42 D(18,4,9,11) -170.7311 calculate D2E/DX2 analytically ! ! D43 D(18,4,9,12) 68.5333 calculate D2E/DX2 analytically ! ! D44 D(2,4,18,15) 57.585 calculate D2E/DX2 analytically ! ! D45 D(2,4,18,17) -53.9685 calculate D2E/DX2 analytically ! ! D46 D(2,4,18,23) -174.7173 calculate D2E/DX2 analytically ! ! D47 D(5,4,18,15) 179.2382 calculate D2E/DX2 analytically ! ! D48 D(5,4,18,17) 67.6847 calculate D2E/DX2 analytically ! ! D49 D(5,4,18,23) -53.0641 calculate D2E/DX2 analytically ! ! D50 D(9,4,18,15) -63.3547 calculate D2E/DX2 analytically ! ! D51 D(9,4,18,17) -174.9082 calculate D2E/DX2 analytically ! ! D52 D(9,4,18,23) 64.343 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,23) 33.7028 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,23) 149.87 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,23) -92.1223 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) -0.1215 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -123.9582 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 119.6764 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) 123.7025 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.1342 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.4996 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) -119.9423 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.221 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.1444 calculate D2E/DX2 analytically ! ! D65 D(9,10,23,18) 20.2824 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,22) -33.8989 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,22) 91.936 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,22) -150.0532 calculate D2E/DX2 analytically ! ! D69 D(12,13,22,15) -20.0163 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,19) -111.7258 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,21) 68.8335 calculate D2E/DX2 analytically ! ! D72 D(18,15,16,19) 0.2711 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,21) -179.1695 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,19) 153.9838 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,21) -25.4569 calculate D2E/DX2 analytically ! ! D76 D(3,15,18,4) -0.0899 calculate D2E/DX2 analytically ! ! D77 D(3,15,18,17) 106.6495 calculate D2E/DX2 analytically ! ! D78 D(3,15,18,23) -101.645 calculate D2E/DX2 analytically ! ! D79 D(16,15,18,4) -106.7124 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,17) 0.027 calculate D2E/DX2 analytically ! ! D81 D(16,15,18,23) 151.7325 calculate D2E/DX2 analytically ! ! D82 D(22,15,18,4) 101.4982 calculate D2E/DX2 analytically ! ! D83 D(22,15,18,17) -151.7625 calculate D2E/DX2 analytically ! ! D84 D(22,15,18,23) -0.057 calculate D2E/DX2 analytically ! ! D85 D(3,15,22,13) 38.7441 calculate D2E/DX2 analytically ! ! D86 D(16,15,22,13) 139.458 calculate D2E/DX2 analytically ! ! D87 D(18,15,22,13) -72.187 calculate D2E/DX2 analytically ! ! D88 D(15,16,19,17) -0.4696 calculate D2E/DX2 analytically ! ! D89 D(21,16,19,17) 179.0876 calculate D2E/DX2 analytically ! ! D90 D(19,17,18,4) 111.6677 calculate D2E/DX2 analytically ! ! D91 D(19,17,18,15) -0.3167 calculate D2E/DX2 analytically ! ! D92 D(19,17,18,23) -153.949 calculate D2E/DX2 analytically ! ! D93 D(20,17,18,4) -68.89 calculate D2E/DX2 analytically ! ! D94 D(20,17,18,15) 179.1256 calculate D2E/DX2 analytically ! ! D95 D(20,17,18,23) 25.4933 calculate D2E/DX2 analytically ! ! D96 D(18,17,19,16) 0.4864 calculate D2E/DX2 analytically ! ! D97 D(20,17,19,16) -179.0722 calculate D2E/DX2 analytically ! ! D98 D(4,18,23,10) -38.8667 calculate D2E/DX2 analytically ! ! D99 D(15,18,23,10) 72.0018 calculate D2E/DX2 analytically ! ! D100 D(17,18,23,10) -139.7378 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846489 -0.697579 1.436576 2 6 0 -0.846340 0.699717 1.435994 3 6 0 -1.303131 -1.356381 0.297371 4 6 0 -1.302932 1.358088 0.296453 5 1 0 -1.152987 2.445139 0.191385 6 1 0 -0.349620 1.255721 2.245644 7 1 0 -0.350987 -1.253146 2.247244 8 1 0 -1.153153 -2.443417 0.192273 9 6 0 -2.400660 0.762149 -0.516952 10 1 0 -2.349792 1.143626 -1.571310 11 1 0 -3.375564 1.131507 -0.091221 12 6 0 -2.401738 -0.760814 -0.515130 13 1 0 -2.353883 -1.145037 -1.568646 14 1 0 -3.376126 -1.127697 -0.086044 15 6 0 0.276881 -0.703359 -1.027088 16 6 0 1.465492 -1.140456 -0.243597 17 6 0 1.468318 1.138752 -0.243082 18 6 0 0.278308 0.704992 -1.026484 19 8 0 2.155045 -0.001839 0.218149 20 8 0 1.951650 2.218043 0.059053 21 8 0 1.945710 -2.221235 0.058115 22 1 0 -0.143395 -1.347706 -1.803393 23 1 0 -0.139988 1.350601 -1.802836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397296 0.000000 3 C 1.392957 2.394297 0.000000 4 C 2.394575 1.393012 2.714469 0.000000 5 H 3.394277 2.165544 3.805960 1.102362 0.000000 6 H 2.171831 1.100638 3.395295 2.172240 2.506012 7 H 1.100618 2.171906 2.172381 3.395634 4.306631 8 H 2.165706 3.394152 1.102355 3.805881 4.888556 9 C 2.891803 2.496759 2.521083 1.490563 2.211534 10 H 3.833710 3.391357 3.292036 2.151848 2.496672 11 H 3.475045 2.985934 3.261222 2.120715 2.597180 12 C 2.496388 2.891245 1.490569 2.521069 3.512361 13 H 3.391727 3.834536 2.151921 3.293741 4.174832 14 H 2.983695 3.472155 2.120522 3.259381 4.217164 15 C 2.707699 3.049102 2.162653 2.914984 3.666366 16 C 2.892123 3.398798 2.829230 3.768096 4.461181 17 C 3.398778 2.893042 3.768117 2.831790 2.960853 18 C 3.049432 2.707150 2.915956 2.162641 2.561234 19 O 3.313280 3.314157 3.714841 3.716603 4.114790 20 O 4.269427 3.468433 4.840134 3.374639 3.115743 21 O 3.466707 4.269198 3.370487 4.839631 5.603100 22 H 3.378521 3.896114 2.399640 3.615965 4.402736 23 H 3.897175 3.378254 3.618221 2.399898 2.490200 6 7 8 9 10 6 H 0.000000 7 H 2.508868 0.000000 8 H 4.306463 2.506615 0.000000 9 C 3.475962 3.987901 3.512112 0.000000 10 H 4.310730 4.931642 4.172415 1.122401 0.000000 11 H 3.825272 4.505891 4.218953 1.126104 1.800838 12 C 3.987415 3.475440 2.211456 1.522964 2.178326 13 H 4.932496 4.310951 2.495672 2.178441 2.288668 14 H 4.503020 3.822491 2.598112 2.169962 2.901428 15 C 3.865394 3.379014 2.561179 3.094702 3.256830 16 C 3.902898 3.084896 2.957193 4.317610 4.640716 17 C 3.084208 3.902918 4.460222 3.896899 4.042546 18 C 3.377043 3.866214 3.667005 2.727592 2.719585 19 O 3.459124 3.458785 4.111708 4.677446 4.980744 20 O 3.317090 4.705260 5.602389 4.625366 4.723861 21 O 4.705640 3.317273 3.109713 5.303038 5.694616 22 H 4.818201 4.057055 2.490557 3.346889 3.335983 23 H 4.055014 4.819457 4.404717 2.666535 2.231519 11 12 13 14 15 11 H 0.000000 12 C 2.170003 0.000000 13 H 2.899874 1.122414 0.000000 14 H 2.259210 1.126122 1.800941 0.000000 15 C 4.193201 2.727710 2.722000 3.796062 0.000000 16 C 5.349846 3.895295 4.042697 4.844198 1.489197 17 C 4.846267 4.319687 4.645647 5.350709 2.329713 18 C 3.795710 3.097211 3.262664 4.195005 1.408352 19 O 5.654009 4.677394 4.982968 5.652782 2.360137 20 O 5.438966 5.306153 5.700643 6.292871 3.538240 21 O 6.291195 4.621877 4.721340 5.434937 2.503318 22 H 4.418704 2.665366 2.232138 3.667184 1.092916 23 H 3.666958 3.351384 3.344306 4.422886 2.234797 16 17 18 19 20 16 C 0.000000 17 C 2.279210 0.000000 18 C 2.329806 1.489292 0.000000 19 O 1.408950 1.408998 2.360268 0.000000 20 O 3.406973 1.220559 2.503555 2.234851 0.000000 21 O 1.220542 3.407071 3.538275 2.234983 4.439282 22 H 2.250430 3.348830 2.234947 3.343773 4.535690 23 H 3.348755 2.250413 1.092934 3.343748 2.931559 21 22 23 21 O 0.000000 22 H 2.931318 0.000000 23 H 4.535558 2.698309 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846489 0.697579 1.436576 2 6 0 0.846340 -0.699717 1.435994 3 6 0 1.303131 1.356381 0.297371 4 6 0 1.302932 -1.358088 0.296453 5 1 0 1.152987 -2.445139 0.191385 6 1 0 0.349620 -1.255721 2.245644 7 1 0 0.350987 1.253146 2.247244 8 1 0 1.153153 2.443417 0.192273 9 6 0 2.400660 -0.762149 -0.516952 10 1 0 2.349792 -1.143626 -1.571310 11 1 0 3.375564 -1.131507 -0.091221 12 6 0 2.401738 0.760814 -0.515130 13 1 0 2.353883 1.145037 -1.568646 14 1 0 3.376126 1.127697 -0.086044 15 6 0 -0.276881 0.703359 -1.027088 16 6 0 -1.465492 1.140456 -0.243597 17 6 0 -1.468318 -1.138752 -0.243082 18 6 0 -0.278308 -0.704992 -1.026484 19 8 0 -2.155045 0.001839 0.218149 20 8 0 -1.951650 -2.218043 0.059053 21 8 0 -1.945710 2.221235 0.058115 22 1 0 0.143395 1.347706 -1.803393 23 1 0 0.139988 -1.350601 -1.802836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575712 0.8582643 0.6510978 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6264010394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515042932987E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.78D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.84D-05 Max=4.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.46D-06 Max=8.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.18D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.11D-07 Max=4.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.89D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.11D-08 Max=2.69D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.84D-09 Max=3.64D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45884 -1.44117 -1.36649 -1.22992 Alpha occ. eigenvalues -- -1.19316 -1.18301 -0.97000 -0.89292 -0.87031 Alpha occ. eigenvalues -- -0.83219 -0.81051 -0.68080 -0.66067 -0.64850 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60024 -0.58567 -0.57159 Alpha occ. eigenvalues -- -0.55236 -0.54618 -0.54057 -0.52974 -0.52504 Alpha occ. eigenvalues -- -0.47999 -0.47290 -0.45831 -0.45297 -0.44564 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36848 -0.34502 Alpha virt. eigenvalues -- -0.03572 -0.02014 0.02873 0.05601 0.06851 Alpha virt. eigenvalues -- 0.06913 0.09390 0.10658 0.11416 0.11632 Alpha virt. eigenvalues -- 0.11756 0.12820 0.13416 0.13822 0.14166 Alpha virt. eigenvalues -- 0.14325 0.14627 0.15077 0.15207 0.15541 Alpha virt. eigenvalues -- 0.15828 0.16199 0.17503 0.18344 0.19152 Alpha virt. eigenvalues -- 0.19771 0.22911 0.23247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150295 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150318 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083684 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083507 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861305 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847316 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847266 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861242 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140013 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909934 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900630 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140012 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909912 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900654 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206842 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678871 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678917 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206700 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258656 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265208 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265301 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826693 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826723 Mulliken charges: 1 1 C -0.150295 2 C -0.150318 3 C -0.083684 4 C -0.083507 5 H 0.138695 6 H 0.152684 7 H 0.152734 8 H 0.138758 9 C -0.140013 10 H 0.090066 11 H 0.099370 12 C -0.140012 13 H 0.090088 14 H 0.099346 15 C -0.206842 16 C 0.321129 17 C 0.321083 18 C -0.206700 19 O -0.258656 20 O -0.265208 21 O -0.265301 22 H 0.173307 23 H 0.173277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002438 2 C 0.002366 3 C 0.055074 4 C 0.055188 9 C 0.049422 12 C 0.049422 15 C -0.033534 16 C 0.321129 17 C 0.321083 18 C -0.033423 19 O -0.258656 20 O -0.265208 21 O -0.265301 APT charges: 1 1 C -0.150295 2 C -0.150318 3 C -0.083684 4 C -0.083507 5 H 0.138695 6 H 0.152684 7 H 0.152734 8 H 0.138758 9 C -0.140013 10 H 0.090066 11 H 0.099370 12 C -0.140012 13 H 0.090088 14 H 0.099346 15 C -0.206842 16 C 0.321129 17 C 0.321083 18 C -0.206700 19 O -0.258656 20 O -0.265208 21 O -0.265301 22 H 0.173307 23 H 0.173277 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002438 2 C 0.002366 3 C 0.055074 4 C 0.055188 9 C 0.049422 12 C 0.049422 15 C -0.033534 16 C 0.321129 17 C 0.321083 18 C -0.033423 19 O -0.258656 20 O -0.265208 21 O -0.265301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8534 Y= -0.0071 Z= -1.9293 Tot= 6.1632 N-N= 4.686264010394D+02 E-N=-8.394561447100D+02 KE=-4.711721955893D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.278 0.050 116.038 0.813 0.006 72.258 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005265 0.000063674 0.000042720 2 6 0.000036663 0.000006220 -0.000006119 3 6 -0.000160420 -0.000046490 -0.000037236 4 6 -0.000055900 0.000007333 0.000023290 5 1 0.000012432 -0.000004033 -0.000028022 6 1 -0.000005651 -0.000004193 0.000005572 7 1 0.000056342 0.000002791 -0.000030665 8 1 0.000026238 -0.000002870 -0.000001470 9 6 0.000017403 -0.000002065 0.000000278 10 1 0.000001457 0.000016689 -0.000020980 11 1 0.000003374 -0.000004972 0.000014606 12 6 0.000015987 0.000001426 -0.000019350 13 1 0.000000682 0.000005651 -0.000005112 14 1 -0.000000362 -0.000001812 -0.000001756 15 6 0.000005685 -0.000084533 0.000044273 16 6 0.000000500 0.000038380 -0.000036722 17 6 -0.000023957 -0.000017236 0.000043644 18 6 0.000063656 0.000037649 -0.000014213 19 8 -0.000020177 0.000007395 0.000014959 20 8 0.000011130 -0.000001794 -0.000020047 21 8 0.000066960 -0.000037559 0.000016040 22 1 -0.000020977 0.000021578 -0.000007265 23 1 -0.000036330 -0.000001229 0.000023576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160420 RMS 0.000033788 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063569 RMS 0.000015032 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06195 0.00091 0.00264 0.00657 0.00733 Eigenvalues --- 0.00816 0.00983 0.01138 0.01258 0.01490 Eigenvalues --- 0.01608 0.01774 0.02125 0.02238 0.02266 Eigenvalues --- 0.02536 0.02646 0.03223 0.03339 0.03473 Eigenvalues --- 0.03496 0.03685 0.03719 0.03777 0.04419 Eigenvalues --- 0.04543 0.04905 0.05735 0.05813 0.06192 Eigenvalues --- 0.06450 0.08529 0.10445 0.11021 0.11160 Eigenvalues --- 0.11939 0.13637 0.15130 0.16519 0.23261 Eigenvalues --- 0.28658 0.29065 0.29121 0.29640 0.32782 Eigenvalues --- 0.32842 0.34145 0.34418 0.35233 0.35553 Eigenvalues --- 0.35648 0.36191 0.36856 0.37177 0.38926 Eigenvalues --- 0.39811 0.41078 0.49400 0.53206 0.59901 Eigenvalues --- 0.66833 1.17468 1.18325 Eigenvectors required to have negative eigenvalues: R11 R8 R20 R1 R4 1 0.54672 0.54638 -0.13862 0.12428 -0.12302 R2 D81 D83 D6 D12 1 -0.12298 0.12222 -0.12194 0.11801 -0.11800 RFO step: Lambda0=5.986824612D-10 Lambda=-1.01896919D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111543 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64051 -0.00001 0.00000 -0.00010 -0.00010 2.64041 R2 2.63231 0.00006 0.00000 0.00018 0.00018 2.63249 R3 2.07987 0.00000 0.00000 0.00003 0.00003 2.07989 R4 2.63241 0.00000 0.00000 0.00008 0.00008 2.63249 R5 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R6 2.08315 0.00001 0.00000 0.00002 0.00002 2.08317 R7 2.81677 -0.00002 0.00000 -0.00007 -0.00007 2.81670 R8 4.08682 0.00000 0.00000 -0.00050 -0.00050 4.08632 R9 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R10 2.81676 0.00000 0.00000 -0.00006 -0.00006 2.81670 R11 4.08680 -0.00001 0.00000 -0.00048 -0.00048 4.08632 R12 2.12103 0.00002 0.00000 0.00006 0.00006 2.12109 R13 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R14 2.87799 0.00002 0.00000 0.00000 0.00000 2.87799 R15 4.21696 -0.00001 0.00000 0.00078 0.00078 4.21774 R16 2.12106 0.00000 0.00000 0.00003 0.00003 2.12108 R17 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R18 4.21813 0.00002 0.00000 -0.00037 -0.00037 4.21776 R19 2.81417 0.00005 0.00000 0.00006 0.00006 2.81424 R20 2.66140 0.00004 0.00000 0.00026 0.00026 2.66166 R21 2.06531 0.00001 0.00000 0.00003 0.00003 2.06534 R22 2.66253 0.00000 0.00000 0.00002 0.00002 2.66255 R23 2.30649 0.00006 0.00000 0.00005 0.00005 2.30654 R24 2.81435 -0.00001 0.00000 -0.00012 -0.00012 2.81424 R25 2.66262 -0.00002 0.00000 -0.00007 -0.00007 2.66255 R26 2.30652 0.00000 0.00000 0.00002 0.00002 2.30654 R27 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 A1 2.06309 0.00001 0.00000 0.00018 0.00018 2.06326 A2 2.10022 0.00000 0.00000 -0.00009 -0.00009 2.10013 A3 2.10741 -0.00001 0.00000 -0.00025 -0.00025 2.10716 A4 2.06341 -0.00001 0.00000 -0.00014 -0.00014 2.06326 A5 2.10007 0.00000 0.00000 0.00006 0.00006 2.10013 A6 2.10707 0.00001 0.00000 0.00009 0.00009 2.10716 A7 2.09411 0.00000 0.00000 -0.00019 -0.00019 2.09392 A8 2.09260 0.00000 0.00000 0.00043 0.00043 2.09302 A9 1.68962 -0.00004 0.00000 -0.00101 -0.00101 1.68861 A10 2.02897 0.00001 0.00000 0.00010 0.00010 2.02907 A11 1.71123 -0.00001 0.00000 -0.00013 -0.00013 1.71110 A12 1.65489 0.00002 0.00000 0.00031 0.00031 1.65520 A13 2.09375 0.00000 0.00000 0.00017 0.00017 2.09392 A14 2.09305 0.00001 0.00000 -0.00003 -0.00003 2.09303 A15 1.68910 -0.00002 0.00000 -0.00049 -0.00049 1.68861 A16 2.02909 -0.00001 0.00000 -0.00002 -0.00002 2.02907 A17 1.71130 -0.00001 0.00000 -0.00020 -0.00020 1.71110 A18 1.65480 0.00001 0.00000 0.00040 0.00040 1.65520 A19 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A20 1.87562 0.00000 0.00000 -0.00016 -0.00016 1.87546 A21 1.98196 0.00001 0.00000 0.00003 0.00003 1.98199 A22 1.85761 0.00000 0.00000 0.00010 0.00010 1.85771 A23 1.91881 0.00000 0.00000 0.00009 0.00009 1.91890 A24 1.90385 0.00000 0.00000 -0.00008 -0.00008 1.90377 A25 1.74555 -0.00001 0.00000 -0.00126 -0.00126 1.74429 A26 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A27 1.92137 0.00000 0.00000 -0.00006 -0.00007 1.92130 A28 1.87534 0.00000 0.00000 0.00012 0.00012 1.87546 A29 1.91895 0.00000 0.00000 -0.00005 -0.00005 1.91890 A30 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A31 1.85772 0.00000 0.00000 -0.00002 -0.00002 1.85771 A32 1.74367 0.00000 0.00000 0.00061 0.00061 1.74428 A33 1.74395 0.00003 0.00000 0.00176 0.00177 1.74572 A34 1.87804 -0.00001 0.00000 -0.00046 -0.00047 1.87757 A35 1.54683 -0.00001 0.00000 -0.00012 -0.00012 1.54671 A36 1.86761 -0.00002 0.00000 -0.00014 -0.00014 1.86748 A37 2.10318 0.00002 0.00000 0.00011 0.00011 2.10329 A38 2.20218 -0.00001 0.00000 -0.00047 -0.00047 2.20170 A39 1.90271 -0.00001 0.00000 0.00002 0.00002 1.90272 A40 2.35179 0.00005 0.00000 0.00024 0.00024 2.35203 A41 2.02865 -0.00004 0.00000 -0.00026 -0.00026 2.02839 A42 1.90272 0.00001 0.00000 0.00000 0.00000 1.90272 A43 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A44 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A45 1.87707 0.00001 0.00000 0.00050 0.00050 1.87757 A46 1.74619 0.00000 0.00000 -0.00047 -0.00047 1.74572 A47 1.54710 -0.00001 0.00000 -0.00039 -0.00039 1.54671 A48 1.86741 0.00000 0.00000 0.00006 0.00006 1.86748 A49 2.20188 0.00000 0.00000 -0.00017 -0.00017 2.20171 A50 2.10299 0.00000 0.00000 0.00030 0.00030 2.10329 A51 1.88428 0.00002 0.00000 0.00005 0.00005 1.88433 A52 1.82615 0.00001 0.00000 -0.00062 -0.00062 1.82552 A53 1.82401 0.00002 0.00000 0.00151 0.00151 1.82552 D1 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D2 -2.97258 -0.00001 0.00000 -0.00015 -0.00015 -2.97273 D3 2.97401 -0.00002 0.00000 -0.00128 -0.00128 2.97273 D4 0.00129 -0.00002 0.00000 -0.00129 -0.00129 0.00000 D5 2.95345 -0.00001 0.00000 0.00012 0.00012 2.95357 D6 -0.58889 0.00002 0.00000 0.00111 0.00111 -0.58778 D7 1.14890 0.00002 0.00000 0.00096 0.00096 1.14986 D8 -0.01970 0.00000 0.00000 0.00125 0.00125 -0.01845 D9 2.72114 0.00004 0.00000 0.00224 0.00224 2.72338 D10 -1.82425 0.00004 0.00000 0.00209 0.00209 -1.82216 D11 -2.95412 0.00000 0.00000 0.00054 0.00054 -2.95357 D12 0.58757 -0.00002 0.00000 0.00021 0.00020 0.58777 D13 -1.14991 -0.00001 0.00000 0.00004 0.00004 -1.14986 D14 0.01789 0.00001 0.00000 0.00056 0.00056 0.01845 D15 -2.72361 -0.00001 0.00000 0.00022 0.00022 -2.72339 D16 1.82210 -0.00001 0.00000 0.00006 0.00006 1.82216 D17 0.56439 -0.00003 0.00000 -0.00218 -0.00218 0.56221 D18 2.72443 -0.00003 0.00000 -0.00229 -0.00229 2.72215 D19 -1.54256 -0.00002 0.00000 -0.00227 -0.00228 -1.54484 D20 -2.96350 0.00000 0.00000 -0.00130 -0.00130 -2.96479 D21 -0.80345 0.00000 0.00000 -0.00140 -0.00140 -0.80485 D22 1.21274 0.00001 0.00000 -0.00139 -0.00139 1.21135 D23 -1.19319 0.00000 0.00000 -0.00127 -0.00127 -1.19445 D24 0.96686 0.00000 0.00000 -0.00137 -0.00137 0.96549 D25 2.98305 0.00001 0.00000 -0.00136 -0.00136 2.98169 D26 0.94422 -0.00001 0.00000 -0.00123 -0.00123 0.94299 D27 -1.00236 -0.00001 0.00000 -0.00166 -0.00166 -1.00402 D28 3.05165 0.00001 0.00000 -0.00101 -0.00101 3.05064 D29 -1.17951 0.00000 0.00000 -0.00076 -0.00076 -1.18027 D30 -3.12609 0.00000 0.00000 -0.00119 -0.00119 -3.12728 D31 0.92793 0.00002 0.00000 -0.00054 -0.00054 0.92739 D32 3.05465 -0.00002 0.00000 -0.00091 -0.00091 3.05375 D33 1.10807 -0.00001 0.00000 -0.00134 -0.00134 1.10674 D34 -1.12110 0.00001 0.00000 -0.00068 -0.00068 -1.12178 D35 -2.72066 0.00001 0.00000 -0.00148 -0.00148 -2.72214 D36 1.54636 0.00001 0.00000 -0.00151 -0.00151 1.54485 D37 -0.56087 0.00001 0.00000 -0.00133 -0.00133 -0.56220 D38 0.80671 -0.00001 0.00000 -0.00185 -0.00185 0.80486 D39 -1.20946 -0.00001 0.00000 -0.00188 -0.00188 -1.21134 D40 2.96649 -0.00001 0.00000 -0.00170 -0.00170 2.96480 D41 -0.96365 -0.00001 0.00000 -0.00182 -0.00182 -0.96548 D42 -2.97982 -0.00001 0.00000 -0.00186 -0.00186 -2.98168 D43 1.19613 -0.00001 0.00000 -0.00167 -0.00167 1.19446 D44 1.00505 0.00002 0.00000 -0.00103 -0.00103 1.00402 D45 -0.94193 0.00001 0.00000 -0.00106 -0.00106 -0.94299 D46 -3.04939 0.00001 0.00000 -0.00125 -0.00125 -3.05064 D47 3.12830 0.00001 0.00000 -0.00102 -0.00102 3.12728 D48 1.18132 0.00001 0.00000 -0.00105 -0.00105 1.18027 D49 -0.92614 0.00000 0.00000 -0.00124 -0.00124 -0.92739 D50 -1.10575 0.00000 0.00000 -0.00099 -0.00099 -1.10674 D51 -3.05272 0.00000 0.00000 -0.00102 -0.00102 -3.05374 D52 1.12300 0.00000 0.00000 -0.00121 -0.00121 1.12178 D53 0.58822 0.00000 0.00000 0.00175 0.00175 0.58997 D54 2.61572 0.00000 0.00000 0.00162 0.00162 2.61734 D55 -1.60784 0.00000 0.00000 0.00163 0.00163 -1.60621 D56 -0.00212 0.00000 0.00000 0.00212 0.00212 -0.00001 D57 -2.16348 0.00001 0.00000 0.00223 0.00223 -2.16125 D58 2.08875 0.00000 0.00000 0.00228 0.00228 2.09103 D59 2.15902 0.00000 0.00000 0.00223 0.00223 2.16124 D60 -0.00234 0.00001 0.00000 0.00234 0.00234 -0.00001 D61 -2.03330 0.00000 0.00000 0.00239 0.00239 -2.03091 D62 -2.09339 0.00000 0.00000 0.00235 0.00235 -2.09104 D63 2.02844 0.00001 0.00000 0.00246 0.00246 2.03090 D64 -0.00252 0.00000 0.00000 0.00252 0.00251 -0.00001 D65 0.35399 0.00000 0.00000 -0.00262 -0.00262 0.35138 D66 -0.59165 0.00000 0.00000 0.00167 0.00167 -0.58998 D67 1.60459 0.00000 0.00000 0.00162 0.00162 1.60620 D68 -2.61892 0.00000 0.00000 0.00157 0.00157 -2.61735 D69 -0.34935 0.00001 0.00000 -0.00202 -0.00202 -0.35137 D70 -1.94998 0.00002 0.00000 0.00077 0.00077 -1.94921 D71 1.20137 0.00002 0.00000 0.00116 0.00117 1.20254 D72 0.00473 0.00002 0.00000 0.00093 0.00093 0.00566 D73 -3.12710 0.00001 0.00000 0.00132 0.00132 -3.12578 D74 2.68752 0.00000 0.00000 -0.00017 -0.00017 2.68735 D75 -0.44431 0.00000 0.00000 0.00022 0.00022 -0.44409 D76 -0.00157 0.00001 0.00000 0.00157 0.00157 0.00000 D77 1.86138 0.00001 0.00000 0.00127 0.00127 1.86265 D78 -1.77404 0.00002 0.00000 0.00176 0.00176 -1.77228 D79 -1.86248 -0.00002 0.00000 -0.00017 -0.00017 -1.86266 D80 0.00047 -0.00002 0.00000 -0.00047 -0.00047 0.00000 D81 2.64823 -0.00001 0.00000 0.00002 0.00002 2.64825 D82 1.77148 -0.00001 0.00000 0.00080 0.00080 1.77228 D83 -2.64875 -0.00001 0.00000 0.00050 0.00050 -2.64825 D84 -0.00099 0.00000 0.00000 0.00099 0.00099 0.00000 D85 0.67621 -0.00001 0.00000 0.00087 0.00087 0.67708 D86 2.43400 0.00003 0.00000 0.00286 0.00286 2.43686 D87 -1.25990 0.00001 0.00000 0.00168 0.00168 -1.25823 D88 -0.00820 -0.00001 0.00000 -0.00101 -0.00101 -0.00921 D89 3.12567 -0.00001 0.00000 -0.00132 -0.00132 3.12435 D90 1.94897 0.00002 0.00000 0.00024 0.00024 1.94921 D91 -0.00553 0.00001 0.00000 -0.00013 -0.00013 -0.00566 D92 -2.68692 0.00000 0.00000 -0.00043 -0.00043 -2.68735 D93 -1.20236 0.00000 0.00000 -0.00018 -0.00018 -1.20254 D94 3.12633 -0.00001 0.00000 -0.00056 -0.00056 3.12578 D95 0.44494 -0.00002 0.00000 -0.00086 -0.00086 0.44409 D96 0.00849 0.00000 0.00000 0.00072 0.00072 0.00921 D97 -3.12540 0.00002 0.00000 0.00105 0.00105 -3.12435 D98 -0.67835 0.00000 0.00000 0.00126 0.00127 -0.67709 D99 1.25667 0.00000 0.00000 0.00155 0.00155 1.25822 D100 -2.43889 0.00001 0.00000 0.00202 0.00202 -2.43687 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004886 0.001800 NO RMS Displacement 0.001115 0.001200 YES Predicted change in Energy=-5.091852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846694 -0.697673 1.436168 2 6 0 -0.845916 0.699569 1.435797 3 6 0 -1.304221 -1.356359 0.297136 4 6 0 -1.302711 1.358159 0.296414 5 1 0 -1.152003 2.445065 0.190910 6 1 0 -0.348659 1.255277 2.245312 7 1 0 -0.350055 -1.253503 2.245978 8 1 0 -1.154724 -2.443488 0.192209 9 6 0 -2.401153 0.762778 -0.516377 10 1 0 -2.351552 1.145344 -1.570432 11 1 0 -3.375607 1.131517 -0.089047 12 6 0 -2.402003 -0.760188 -0.515969 13 1 0 -2.352835 -1.143374 -1.569818 14 1 0 -3.376865 -1.127611 -0.088436 15 6 0 0.277173 -0.704576 -1.025849 16 6 0 1.466451 -1.140403 -0.242600 17 6 0 1.467721 1.138829 -0.243205 18 6 0 0.277958 0.703912 -1.026223 19 8 0 2.154924 -0.001048 0.218970 20 8 0 1.950770 2.218594 0.057721 21 8 0 1.948295 -2.220546 0.058900 22 1 0 -0.142590 -1.349244 -1.802184 23 1 0 -0.141086 1.348636 -1.802901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 1.393052 2.394459 0.000000 4 C 2.394459 1.393052 2.714518 0.000000 5 H 3.394214 2.165685 3.805953 1.102366 0.000000 6 H 2.171811 1.100631 3.395457 2.172326 2.506298 7 H 1.100631 2.171811 2.172326 3.395457 4.306488 8 H 2.165685 3.394213 1.102366 3.805953 4.888555 9 C 2.891659 2.496746 2.521071 1.490531 2.211497 10 H 3.834182 3.391617 3.292906 2.151853 2.496100 11 H 3.473848 2.985140 3.260261 2.120576 2.597729 12 C 2.496745 2.891658 1.490531 2.521071 3.512239 13 H 3.391617 3.834184 2.151853 3.292909 4.173614 14 H 2.985135 3.473841 2.120576 3.260257 4.218063 15 C 2.706410 3.048386 2.162387 2.915354 3.666509 16 C 2.892215 3.398463 2.831003 3.768501 4.460921 17 C 3.398463 2.892216 3.768500 2.831005 2.959335 18 C 3.048386 2.706410 2.915354 2.162388 2.560823 19 O 3.313090 3.313091 3.716001 3.716003 4.113396 20 O 4.269723 3.468139 4.840721 3.373791 3.113878 21 O 3.468137 4.269723 3.373788 4.840721 5.603321 22 H 3.377460 3.895744 2.399288 3.616632 4.403194 23 H 3.895745 3.377460 3.616633 2.399289 2.489858 6 7 8 9 10 6 H 0.000000 7 H 2.508780 0.000000 8 H 4.306487 2.506298 0.000000 9 C 3.475947 3.987856 3.512239 0.000000 10 H 4.310865 4.932083 4.173610 1.122430 0.000000 11 H 3.824520 4.504956 4.218067 1.126117 1.800939 12 C 3.987855 3.475946 2.211497 1.522966 2.178414 13 H 4.932085 4.310865 2.496098 2.178414 2.288719 14 H 4.504948 3.824515 2.597731 2.169957 2.900672 15 C 3.864348 3.376328 2.560822 3.096146 3.260210 16 C 3.901744 3.083100 2.959332 4.319190 4.643804 17 C 3.083102 3.901742 4.460919 3.896694 4.043318 18 C 3.376328 3.864347 3.666508 2.727828 2.721277 19 O 3.457216 3.457213 4.113392 4.677820 4.982419 20 O 3.316762 4.705074 5.603320 4.624741 4.723635 21 O 4.705076 3.316760 3.113872 5.305550 5.698476 22 H 4.817490 4.054606 2.489857 3.348886 3.340088 23 H 4.054606 4.817490 4.403195 2.665760 2.231934 11 12 13 14 15 11 H 0.000000 12 C 2.169957 0.000000 13 H 2.900668 1.122430 0.000000 14 H 2.259128 1.126117 1.800939 0.000000 15 C 4.194239 2.727830 2.721284 3.796010 0.000000 16 C 5.350768 3.896694 4.043322 4.845785 1.489229 17 C 4.845786 4.319193 4.643813 5.350767 2.329823 18 C 3.796009 3.096149 3.260220 4.194240 1.408489 19 O 5.653702 4.677821 4.982425 5.653700 2.360185 20 O 5.438159 5.305553 5.698485 6.293023 3.538358 21 O 6.293024 4.624739 4.723637 5.438157 2.503496 22 H 4.420566 2.665761 2.231940 3.666958 1.092929 23 H 3.666955 3.348891 3.340100 4.420571 2.234822 16 17 18 19 20 16 C 0.000000 17 C 2.279232 0.000000 18 C 2.329823 1.489229 0.000000 19 O 1.408961 1.408961 2.360185 0.000000 20 O 3.406995 1.220568 2.503497 2.234835 0.000000 21 O 1.220568 3.406995 3.538358 2.234835 4.439141 22 H 2.250540 3.348734 2.234822 3.343840 4.535513 23 H 3.348734 2.250540 1.092929 3.343840 2.931656 21 22 23 21 O 0.000000 22 H 2.931656 0.000000 23 H 4.535513 2.697880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846098 0.698621 1.436054 2 6 0 0.846099 -0.698622 1.436054 3 6 0 1.303470 1.357258 0.296931 4 6 0 1.303471 -1.357260 0.296931 5 1 0 1.153388 -2.444278 0.191687 6 1 0 0.349001 -1.254390 2.245624 7 1 0 0.349000 1.254389 2.245624 8 1 0 1.153387 2.444277 0.191687 9 6 0 2.401732 -0.761483 -0.515815 10 1 0 2.352539 -1.144358 -1.569777 11 1 0 3.376312 -1.129566 -0.088207 12 6 0 2.401734 0.761483 -0.515812 13 1 0 2.352548 1.144361 -1.569773 14 1 0 3.376312 1.129562 -0.088197 15 6 0 -0.277316 0.704244 -1.026174 16 6 0 -1.466981 1.139616 -0.243261 17 6 0 -1.466982 -1.139615 -0.243260 18 6 0 -0.277317 -0.704245 -1.026173 19 8 0 -2.154905 0.000001 0.218485 20 8 0 -1.949487 -2.219569 0.057864 21 8 0 -1.949483 2.219571 0.057863 22 1 0 0.142232 1.348939 -1.802602 23 1 0 0.142230 -1.348941 -1.802602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578009 0.8580960 0.6509523 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6221123623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000064 -0.000358 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515048024848E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9989 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 0.000000040 0.000000194 0.000000038 2 6 -0.000000124 -0.000000012 -0.000000116 3 6 -0.000000063 -0.000000212 0.000000281 4 6 0.000000070 -0.000000003 0.000000335 5 1 0.000000011 -0.000000001 0.000000008 6 1 -0.000000006 -0.000000012 -0.000000017 7 1 0.000000001 0.000000024 -0.000000009 8 1 0.000000014 -0.000000039 0.000000007 9 6 -0.000000123 0.000000021 -0.000000064 10 1 -0.000000039 -0.000000093 0.000000061 11 1 0.000000017 0.000000002 0.000000001 12 6 -0.000000087 0.000000047 -0.000000153 13 1 -0.000000007 0.000000056 -0.000000084 14 1 -0.000000005 0.000000015 0.000000002 15 6 -0.000000008 -0.000000122 -0.000000209 16 6 0.000000011 -0.000000035 0.000000065 17 6 0.000000018 0.000000055 0.000000020 18 6 0.000000211 0.000000099 -0.000000109 19 8 0.000000033 0.000000021 0.000000041 20 8 -0.000000002 0.000000002 -0.000000016 21 8 0.000000048 -0.000000038 -0.000000024 22 1 0.000000009 -0.000000013 -0.000000020 23 1 -0.000000017 0.000000045 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000335 RMS 0.000000089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000039 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06195 0.00091 0.00264 0.00657 0.00733 Eigenvalues --- 0.00816 0.00983 0.01138 0.01258 0.01490 Eigenvalues --- 0.01608 0.01774 0.02125 0.02238 0.02266 Eigenvalues --- 0.02536 0.02646 0.03223 0.03339 0.03473 Eigenvalues --- 0.03496 0.03685 0.03719 0.03777 0.04419 Eigenvalues --- 0.04543 0.04905 0.05735 0.05813 0.06192 Eigenvalues --- 0.06450 0.08529 0.10445 0.11021 0.11160 Eigenvalues --- 0.11939 0.13637 0.15130 0.16519 0.23261 Eigenvalues --- 0.28658 0.29065 0.29121 0.29640 0.32782 Eigenvalues --- 0.32842 0.34145 0.34418 0.35233 0.35553 Eigenvalues --- 0.35648 0.36191 0.36856 0.37177 0.38926 Eigenvalues --- 0.39811 0.41078 0.49400 0.53206 0.59901 Eigenvalues --- 0.66833 1.17468 1.18324 Eigenvectors required to have negative eigenvalues: R11 R8 R20 R1 R4 1 0.54670 0.54637 -0.13864 0.12430 -0.12304 R2 D81 D83 D6 D12 1 -0.12295 0.12218 -0.12194 0.11805 -0.11800 RFO step: Lambda0=6.419483001D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000176 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 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R2 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R8 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R11 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 4.21774 0.00000 0.00000 0.00001 0.00001 4.21775 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 4.21776 0.00000 0.00000 0.00000 0.00000 4.21775 R19 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R20 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A3 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A4 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A5 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A8 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A9 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A10 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A11 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A12 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A15 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A18 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A19 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A25 1.74429 0.00000 0.00000 0.00000 0.00000 1.74428 A26 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A27 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A28 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A29 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A31 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A32 1.74428 0.00000 0.00000 0.00000 0.00000 1.74428 A33 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A34 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A35 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A36 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A37 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A38 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A39 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A40 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A41 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A42 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A43 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A44 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A45 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A46 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A47 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A48 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A49 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A50 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A52 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 A53 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D3 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D6 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D7 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D8 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D9 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D10 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D11 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D12 0.58777 0.00000 0.00000 0.00000 0.00000 0.58778 D13 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D14 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D15 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D16 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D17 0.56221 0.00000 0.00000 0.00000 0.00000 0.56220 D18 2.72215 0.00000 0.00000 0.00000 0.00000 2.72214 D19 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D20 -2.96479 0.00000 0.00000 0.00000 0.00000 -2.96480 D21 -0.80485 0.00000 0.00000 0.00000 0.00000 -0.80486 D22 1.21135 0.00000 0.00000 0.00000 0.00000 1.21134 D23 -1.19445 0.00000 0.00000 0.00000 0.00000 -1.19446 D24 0.96549 0.00000 0.00000 0.00000 0.00000 0.96548 D25 2.98169 0.00000 0.00000 0.00000 0.00000 2.98168 D26 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D27 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D28 3.05064 0.00000 0.00000 0.00000 0.00000 3.05064 D29 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D30 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D31 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D32 3.05375 0.00000 0.00000 0.00000 0.00000 3.05374 D33 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D34 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D35 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D36 1.54485 0.00000 0.00000 0.00000 0.00000 1.54484 D37 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D38 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D39 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D40 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D41 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D42 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D43 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D44 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D45 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D46 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D47 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D48 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D49 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D50 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D51 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D52 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D53 0.58997 0.00000 0.00000 0.00000 0.00000 0.58997 D54 2.61734 0.00000 0.00000 0.00000 0.00000 2.61735 D55 -1.60621 0.00000 0.00000 0.00000 0.00000 -1.60620 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -2.16125 0.00000 0.00000 0.00001 0.00001 -2.16125 D58 2.09103 0.00000 0.00000 0.00001 0.00001 2.09103 D59 2.16124 0.00000 0.00000 0.00001 0.00001 2.16125 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 -2.03091 0.00000 0.00000 0.00001 0.00001 -2.03091 D62 -2.09104 0.00000 0.00000 0.00001 0.00001 -2.09103 D63 2.03090 0.00000 0.00000 0.00001 0.00001 2.03091 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 0.35138 0.00000 0.00000 0.00000 0.00000 0.35138 D66 -0.58998 0.00000 0.00000 0.00000 0.00000 -0.58997 D67 1.60620 0.00000 0.00000 0.00000 0.00000 1.60620 D68 -2.61735 0.00000 0.00000 0.00000 0.00000 -2.61735 D69 -0.35137 0.00000 0.00000 0.00000 0.00000 -0.35138 D70 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D71 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D72 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D73 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12578 D74 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D75 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86265 0.00000 0.00000 0.00000 0.00000 1.86266 D78 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D79 -1.86266 0.00000 0.00000 0.00000 0.00000 -1.86265 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D82 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D83 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.67708 0.00000 0.00000 0.00000 0.00000 0.67709 D86 2.43686 0.00000 0.00000 0.00000 0.00000 2.43687 D87 -1.25823 0.00000 0.00000 0.00000 0.00000 -1.25822 D88 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D89 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D90 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D91 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D92 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D93 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D94 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D95 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D96 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D97 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D98 -0.67709 0.00000 0.00000 0.00000 0.00000 -0.67708 D99 1.25822 0.00000 0.00000 0.00000 0.00000 1.25822 D100 -2.43687 0.00000 0.00000 0.00000 0.00000 -2.43687 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000010 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-8.293630D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,15) 2.1624 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1024 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,18) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(10,23) 2.2319 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R18 R(13,22) 2.2319 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4085 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.409 -DE/DX = 0.0 ! ! R23 R(16,21) 1.2206 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,19) 1.409 -DE/DX = 0.0 ! ! R26 R(17,20) 1.2206 -DE/DX = 0.0 ! ! R27 R(18,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3283 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.7315 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.2163 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3283 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.7315 -DE/DX = 0.0 ! ! A7 A(1,3,8) 119.9727 -DE/DX = 0.0 ! ! A8 A(1,3,12) 119.9215 -DE/DX = 0.0 ! ! A9 A(1,3,15) 96.7502 -DE/DX = 0.0 ! ! A10 A(8,3,12) 116.2572 -DE/DX = 0.0 ! ! A11 A(8,3,15) 98.0385 -DE/DX = 0.0 ! ! A12 A(12,3,15) 94.8361 -DE/DX = 0.0 ! ! A13 A(2,4,5) 119.9727 -DE/DX = 0.0 ! ! A14 A(2,4,9) 119.9215 -DE/DX = 0.0 ! ! A15 A(2,4,18) 96.7502 -DE/DX = 0.0 ! ! A16 A(5,4,9) 116.2572 -DE/DX = 0.0 ! ! A17 A(5,4,18) 98.0386 -DE/DX = 0.0 ! ! A18 A(9,4,18) 94.836 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.0825 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.4561 -DE/DX = 0.0 ! ! A21 A(4,9,12) 113.5599 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4387 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9448 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0782 -DE/DX = 0.0 ! ! A25 A(9,10,23) 99.9403 -DE/DX = 0.0 ! ! A26 A(3,12,9) 113.5599 -DE/DX = 0.0 ! ! A27 A(3,12,13) 110.0825 -DE/DX = 0.0 ! ! A28 A(3,12,14) 107.456 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.9448 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.0782 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.4387 -DE/DX = 0.0 ! ! A32 A(12,13,22) 99.94 -DE/DX = 0.0 ! ! A33 A(3,15,16) 100.0222 -DE/DX = 0.0 ! ! A34 A(3,15,18) 107.577 -DE/DX = 0.0 ! ! A35 A(3,15,22) 88.62 -DE/DX = 0.0 ! ! A36 A(16,15,18) 106.9985 -DE/DX = 0.0 ! ! A37 A(16,15,22) 120.5096 -DE/DX = 0.0 ! ! A38 A(18,15,22) 126.1484 -DE/DX = 0.0 ! ! A39 A(15,16,19) 109.0179 -DE/DX = 0.0 ! ! A40 A(15,16,21) 134.7616 -DE/DX = 0.0 ! ! A41 A(19,16,21) 116.2183 -DE/DX = 0.0 ! ! A42 A(18,17,19) 109.0179 -DE/DX = 0.0 ! ! A43 A(18,17,20) 134.7616 -DE/DX = 0.0 ! ! A44 A(19,17,20) 116.2183 -DE/DX = 0.0 ! ! A45 A(4,18,15) 107.577 -DE/DX = 0.0 ! ! A46 A(4,18,17) 100.0223 -DE/DX = 0.0 ! ! A47 A(4,18,23) 88.62 -DE/DX = 0.0 ! ! A48 A(15,18,17) 106.9985 -DE/DX = 0.0 ! ! A49 A(15,18,23) 126.1484 -DE/DX = 0.0 ! ! A50 A(17,18,23) 120.5096 -DE/DX = 0.0 ! ! A51 A(16,19,17) 107.9643 -DE/DX = 0.0 ! ! A52 A(13,22,15) 104.5947 -DE/DX = 0.0 ! ! A53 A(10,23,18) 104.5946 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -170.3251 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 170.325 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,8) 169.2274 -DE/DX = 0.0 ! ! D6 D(2,1,3,12) -33.6771 -DE/DX = 0.0 ! ! D7 D(2,1,3,15) 65.8823 -DE/DX = 0.0 ! ! D8 D(7,1,3,8) -1.0571 -DE/DX = 0.0 ! ! D9 D(7,1,3,12) 156.0385 -DE/DX = 0.0 ! ! D10 D(7,1,3,15) -104.4021 -DE/DX = 0.0 ! ! D11 D(1,2,4,5) -169.2274 -DE/DX = 0.0 ! ! D12 D(1,2,4,9) 33.677 -DE/DX = 0.0 ! ! D13 D(1,2,4,18) -65.8822 -DE/DX = 0.0 ! ! D14 D(6,2,4,5) 1.0571 -DE/DX = 0.0 ! ! D15 D(6,2,4,9) -156.0386 -DE/DX = 0.0 ! ! D16 D(6,2,4,18) 104.4022 -DE/DX = 0.0 ! ! D17 D(1,3,12,9) 32.2121 -DE/DX = 0.0 ! ! D18 D(1,3,12,13) 155.9675 -DE/DX = 0.0 ! ! D19 D(1,3,12,14) -88.5128 -DE/DX = 0.0 ! ! D20 D(8,3,12,9) -169.8701 -DE/DX = 0.0 ! ! D21 D(8,3,12,13) -46.1147 -DE/DX = 0.0 ! ! D22 D(8,3,12,14) 69.405 -DE/DX = 0.0 ! ! D23 D(15,3,12,9) -68.4371 -DE/DX = 0.0 ! ! D24 D(15,3,12,13) 55.3183 -DE/DX = 0.0 ! ! D25 D(15,3,12,14) 170.838 -DE/DX = 0.0 ! ! D26 D(1,3,15,16) 54.0292 -DE/DX = 0.0 ! ! D27 D(1,3,15,18) -57.5262 -DE/DX = 0.0 ! ! D28 D(1,3,15,22) 174.7891 -DE/DX = 0.0 ! ! D29 D(8,3,15,16) -67.6245 -DE/DX = 0.0 ! ! D30 D(8,3,15,18) -179.1798 -DE/DX = 0.0 ! ! D31 D(8,3,15,22) 53.1355 -DE/DX = 0.0 ! ! D32 D(12,3,15,16) 174.9667 -DE/DX = 0.0 ! ! D33 D(12,3,15,18) 63.4114 -DE/DX = 0.0 ! ! D34 D(12,3,15,22) -64.2734 -DE/DX = 0.0 ! ! D35 D(2,4,9,10) -155.967 -DE/DX = 0.0 ! ! D36 D(2,4,9,11) 88.5133 -DE/DX = 0.0 ! ! D37 D(2,4,9,12) -32.2116 -DE/DX = 0.0 ! ! D38 D(5,4,9,10) 46.1151 -DE/DX = 0.0 ! ! D39 D(5,4,9,11) -69.4047 -DE/DX = 0.0 ! ! D40 D(5,4,9,12) 169.8704 -DE/DX = 0.0 ! ! D41 D(18,4,9,10) -55.3179 -DE/DX = 0.0 ! ! D42 D(18,4,9,11) -170.8376 -DE/DX = 0.0 ! ! D43 D(18,4,9,12) 68.4375 -DE/DX = 0.0 ! ! D44 D(2,4,18,15) 57.5263 -DE/DX = 0.0 ! ! D45 D(2,4,18,17) -54.0291 -DE/DX = 0.0 ! ! D46 D(2,4,18,23) -174.789 -DE/DX = 0.0 ! ! D47 D(5,4,18,15) 179.1799 -DE/DX = 0.0 ! ! D48 D(5,4,18,17) 67.6246 -DE/DX = 0.0 ! ! D49 D(5,4,18,23) -53.1354 -DE/DX = 0.0 ! ! D50 D(9,4,18,15) -63.4113 -DE/DX = 0.0 ! ! D51 D(9,4,18,17) -174.9667 -DE/DX = 0.0 ! ! D52 D(9,4,18,23) 64.2734 -DE/DX = 0.0 ! ! D53 D(4,9,10,23) 33.8029 -DE/DX = 0.0 ! ! D54 D(11,9,10,23) 149.9627 -DE/DX = 0.0 ! ! D55 D(12,9,10,23) -92.0289 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) -0.0003 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -123.8307 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 119.807 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) 123.83 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.0003 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.3626 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) -119.8076 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.362 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0003 -DE/DX = 0.0 ! ! D65 D(9,10,23,18) 20.1325 -DE/DX = 0.0 ! ! D66 D(3,12,13,22) -33.8032 -DE/DX = 0.0 ! ! D67 D(9,12,13,22) 92.0286 -DE/DX = 0.0 ! ! D68 D(14,12,13,22) -149.963 -DE/DX = 0.0 ! ! D69 D(12,13,22,15) -20.1321 -DE/DX = 0.0 ! ! D70 D(3,15,16,19) -111.6816 -DE/DX = 0.0 ! ! D71 D(3,15,16,21) 68.9002 -DE/DX = 0.0 ! ! D72 D(18,15,16,19) 0.3243 -DE/DX = 0.0 ! ! D73 D(18,15,16,21) -179.0938 -DE/DX = 0.0 ! ! D74 D(22,15,16,19) 153.9739 -DE/DX = 0.0 ! ! D75 D(22,15,16,21) -25.4443 -DE/DX = 0.0 ! ! D76 D(3,15,18,4) -0.0001 -DE/DX = 0.0 ! ! D77 D(3,15,18,17) 106.7222 -DE/DX = 0.0 ! ! D78 D(3,15,18,23) -101.5442 -DE/DX = 0.0 ! ! D79 D(16,15,18,4) -106.7223 -DE/DX = 0.0 ! ! D80 D(16,15,18,17) 0.0 -DE/DX = 0.0 ! ! D81 D(16,15,18,23) 151.7335 -DE/DX = 0.0 ! ! D82 D(22,15,18,4) 101.5441 -DE/DX = 0.0 ! ! D83 D(22,15,18,17) -151.7336 -DE/DX = 0.0 ! ! D84 D(22,15,18,23) 0.0 -DE/DX = 0.0 ! ! D85 D(3,15,22,13) 38.794 -DE/DX = 0.0 ! ! D86 D(16,15,22,13) 139.622 -DE/DX = 0.0 ! ! D87 D(18,15,22,13) -72.091 -DE/DX = 0.0 ! ! D88 D(15,16,19,17) -0.5275 -DE/DX = 0.0 ! ! D89 D(21,16,19,17) 179.012 -DE/DX = 0.0 ! ! D90 D(19,17,18,4) 111.6816 -DE/DX = 0.0 ! ! D91 D(19,17,18,15) -0.3243 -DE/DX = 0.0 ! ! D92 D(19,17,18,23) -153.9738 -DE/DX = 0.0 ! ! D93 D(20,17,18,4) -68.9003 -DE/DX = 0.0 ! ! D94 D(20,17,18,15) 179.0937 -DE/DX = 0.0 ! ! D95 D(20,17,18,23) 25.4443 -DE/DX = 0.0 ! ! D96 D(18,17,19,16) 0.5275 -DE/DX = 0.0 ! ! D97 D(20,17,19,16) -179.012 -DE/DX = 0.0 ! ! D98 D(4,18,23,10) -38.7942 -DE/DX = 0.0 ! ! D99 D(15,18,23,10) 72.0908 -DE/DX = 0.0 ! ! D100 D(17,18,23,10) -139.6223 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846694 -0.697673 1.436168 2 6 0 -0.845916 0.699569 1.435797 3 6 0 -1.304221 -1.356359 0.297136 4 6 0 -1.302711 1.358159 0.296414 5 1 0 -1.152003 2.445065 0.190910 6 1 0 -0.348659 1.255277 2.245312 7 1 0 -0.350055 -1.253503 2.245978 8 1 0 -1.154724 -2.443488 0.192209 9 6 0 -2.401153 0.762778 -0.516377 10 1 0 -2.351552 1.145344 -1.570432 11 1 0 -3.375607 1.131517 -0.089047 12 6 0 -2.402003 -0.760188 -0.515969 13 1 0 -2.352835 -1.143374 -1.569818 14 1 0 -3.376865 -1.127611 -0.088436 15 6 0 0.277173 -0.704576 -1.025849 16 6 0 1.466451 -1.140403 -0.242600 17 6 0 1.467721 1.138829 -0.243205 18 6 0 0.277958 0.703912 -1.026223 19 8 0 2.154924 -0.001048 0.218970 20 8 0 1.950770 2.218594 0.057721 21 8 0 1.948295 -2.220546 0.058900 22 1 0 -0.142590 -1.349244 -1.802184 23 1 0 -0.141086 1.348636 -1.802901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 1.393052 2.394459 0.000000 4 C 2.394459 1.393052 2.714518 0.000000 5 H 3.394214 2.165685 3.805953 1.102366 0.000000 6 H 2.171811 1.100631 3.395457 2.172326 2.506298 7 H 1.100631 2.171811 2.172326 3.395457 4.306488 8 H 2.165685 3.394213 1.102366 3.805953 4.888555 9 C 2.891659 2.496746 2.521071 1.490531 2.211497 10 H 3.834182 3.391617 3.292906 2.151853 2.496100 11 H 3.473848 2.985140 3.260261 2.120576 2.597729 12 C 2.496745 2.891658 1.490531 2.521071 3.512239 13 H 3.391617 3.834184 2.151853 3.292909 4.173614 14 H 2.985135 3.473841 2.120576 3.260257 4.218063 15 C 2.706410 3.048386 2.162387 2.915354 3.666509 16 C 2.892215 3.398463 2.831003 3.768501 4.460921 17 C 3.398463 2.892216 3.768500 2.831005 2.959335 18 C 3.048386 2.706410 2.915354 2.162388 2.560823 19 O 3.313090 3.313091 3.716001 3.716003 4.113396 20 O 4.269723 3.468139 4.840721 3.373791 3.113878 21 O 3.468137 4.269723 3.373788 4.840721 5.603321 22 H 3.377460 3.895744 2.399288 3.616632 4.403194 23 H 3.895745 3.377460 3.616633 2.399289 2.489858 6 7 8 9 10 6 H 0.000000 7 H 2.508780 0.000000 8 H 4.306487 2.506298 0.000000 9 C 3.475947 3.987856 3.512239 0.000000 10 H 4.310865 4.932083 4.173610 1.122430 0.000000 11 H 3.824520 4.504956 4.218067 1.126117 1.800939 12 C 3.987855 3.475946 2.211497 1.522966 2.178414 13 H 4.932085 4.310865 2.496098 2.178414 2.288719 14 H 4.504948 3.824515 2.597731 2.169957 2.900672 15 C 3.864348 3.376328 2.560822 3.096146 3.260210 16 C 3.901744 3.083100 2.959332 4.319190 4.643804 17 C 3.083102 3.901742 4.460919 3.896694 4.043318 18 C 3.376328 3.864347 3.666508 2.727828 2.721277 19 O 3.457216 3.457213 4.113392 4.677820 4.982419 20 O 3.316762 4.705074 5.603320 4.624741 4.723635 21 O 4.705076 3.316760 3.113872 5.305550 5.698476 22 H 4.817490 4.054606 2.489857 3.348886 3.340088 23 H 4.054606 4.817490 4.403195 2.665760 2.231934 11 12 13 14 15 11 H 0.000000 12 C 2.169957 0.000000 13 H 2.900668 1.122430 0.000000 14 H 2.259128 1.126117 1.800939 0.000000 15 C 4.194239 2.727830 2.721284 3.796010 0.000000 16 C 5.350768 3.896694 4.043322 4.845785 1.489229 17 C 4.845786 4.319193 4.643813 5.350767 2.329823 18 C 3.796009 3.096149 3.260220 4.194240 1.408489 19 O 5.653702 4.677821 4.982425 5.653700 2.360185 20 O 5.438159 5.305553 5.698485 6.293023 3.538358 21 O 6.293024 4.624739 4.723637 5.438157 2.503496 22 H 4.420566 2.665761 2.231940 3.666958 1.092929 23 H 3.666955 3.348891 3.340100 4.420571 2.234822 16 17 18 19 20 16 C 0.000000 17 C 2.279232 0.000000 18 C 2.329823 1.489229 0.000000 19 O 1.408961 1.408961 2.360185 0.000000 20 O 3.406995 1.220568 2.503497 2.234835 0.000000 21 O 1.220568 3.406995 3.538358 2.234835 4.439141 22 H 2.250540 3.348734 2.234822 3.343840 4.535513 23 H 3.348734 2.250540 1.092929 3.343840 2.931656 21 22 23 21 O 0.000000 22 H 2.931656 0.000000 23 H 4.535513 2.697880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846098 0.698621 1.436054 2 6 0 0.846099 -0.698622 1.436054 3 6 0 1.303470 1.357258 0.296931 4 6 0 1.303471 -1.357260 0.296931 5 1 0 1.153388 -2.444278 0.191687 6 1 0 0.349001 -1.254390 2.245624 7 1 0 0.349000 1.254389 2.245624 8 1 0 1.153387 2.444277 0.191687 9 6 0 2.401732 -0.761483 -0.515815 10 1 0 2.352539 -1.144358 -1.569777 11 1 0 3.376312 -1.129566 -0.088207 12 6 0 2.401734 0.761483 -0.515812 13 1 0 2.352548 1.144361 -1.569773 14 1 0 3.376312 1.129562 -0.088197 15 6 0 -0.277316 0.704244 -1.026174 16 6 0 -1.466981 1.139616 -0.243261 17 6 0 -1.466982 -1.139615 -0.243260 18 6 0 -0.277317 -0.704245 -1.026173 19 8 0 -2.154905 0.000001 0.218485 20 8 0 -1.949487 -2.219569 0.057864 21 8 0 -1.949483 2.219571 0.057863 22 1 0 0.142232 1.348939 -1.802602 23 1 0 0.142230 -1.348941 -1.802602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578009 0.8580960 0.6509523 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150354 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083420 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140039 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678883 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678884 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258664 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265265 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265265 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826732 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826732 Mulliken charges: 1 1 C -0.150354 2 C -0.150354 3 C -0.083420 4 C -0.083420 5 H 0.138724 6 H 0.152715 7 H 0.152715 8 H 0.138724 9 C -0.140039 10 H 0.090103 11 H 0.099378 12 C -0.140039 13 H 0.090103 14 H 0.099378 15 C -0.206894 16 C 0.321117 17 C 0.321116 18 C -0.206894 19 O -0.258664 20 O -0.265265 21 O -0.265265 22 H 0.173268 23 H 0.173268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 2 C 0.002361 3 C 0.055304 4 C 0.055304 9 C 0.049443 12 C 0.049443 15 C -0.033626 16 C 0.321117 17 C 0.321116 18 C -0.033626 19 O -0.258664 20 O -0.265265 21 O -0.265265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686221123623D+02 E-N=-8.394476283953D+02 KE=-4.711706055041D+01 1\1\GINC-CX1-1-11-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\04-Dec-2015\0\\# opt=(calcfc,ts,noeigen) freq ram1 scrf=check geom=connectivity\\Title Card Required\\0,1\C,-0.8466936541,-0.6976727186,1.4361683532\C,-0.84 59163051,0.6995692216,1.4357969602\C,-1.3042214831,-1.3563586513,0.297 1359032\C,-1.3027108889,1.3581587586,0.2964143064\H,-1.1520033434,2.44 50654708,0.1909096398\H,-0.3486593804,1.2552765356,2.2453117902\H,-0.3 50054665,-1.2535027004,2.2459782507\H,-1.154723645,-2.4434882623,0.192 2085713\C,-2.4011529087,0.7627776781,-0.5163767316\H,-2.3515519158,1.1 453443004,-1.5704315857\H,-3.3756066077,1.1315169727,-0.0890467978\C,- 2.4020027325,-0.7601877362,-0.5159686458\H,-2.3528346671,-1.1433741194 ,-1.5698183754\H,-3.3768647543,-1.1276105575,-0.0884361054\C,0.2771733 005,-0.7045760182,-1.0258491273\C,1.4664505353,-1.1404025272,-0.242600 3463\C,1.467720961,1.1388286853,-0.2432054855\C,0.2779581972,0.7039124 872,-1.0262230611\O,2.1549237193,-0.0010477428,0.2189701352\O,1.950770 3978,2.2185940196,0.0577209563\O,1.9482954372,-2.2205458567,0.05890009 18\H,-0.1425904006,-1.3492438812,-1.8021841375\H,-0.1410861964,1.34863 56421,-1.8029005587\\Version=ES64L-G09RevD.01\State=1-A\HF=-0.0515048\ RMSD=7.465e-09\RMSF=8.858e-08\Dipole=-2.3042424,0.0010828,-0.7588799\P G=C01 [X(C10H10O3)]\\@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 4 12:26:58 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8466936541,-0.6976727186,1.4361683532 C,0,-0.8459163051,0.6995692216,1.4357969602 C,0,-1.3042214831,-1.3563586513,0.2971359032 C,0,-1.3027108889,1.3581587586,0.2964143064 H,0,-1.1520033434,2.4450654708,0.1909096398 H,0,-0.3486593804,1.2552765356,2.2453117902 H,0,-0.350054665,-1.2535027004,2.2459782507 H,0,-1.154723645,-2.4434882623,0.1922085713 C,0,-2.4011529087,0.7627776781,-0.5163767316 H,0,-2.3515519158,1.1453443004,-1.5704315857 H,0,-3.3756066077,1.1315169727,-0.0890467978 C,0,-2.4020027325,-0.7601877362,-0.5159686458 H,0,-2.3528346671,-1.1433741194,-1.5698183754 H,0,-3.3768647543,-1.1276105575,-0.0884361054 C,0,0.2771733005,-0.7045760182,-1.0258491273 C,0,1.4664505353,-1.1404025272,-0.2426003463 C,0,1.467720961,1.1388286853,-0.2432054855 C,0,0.2779581972,0.7039124872,-1.0262230611 O,0,2.1549237193,-0.0010477428,0.2189701352 O,0,1.9507703978,2.2185940196,0.0577209563 O,0,1.9482954372,-2.2205458567,0.0589000918 H,0,-0.1425904006,-1.3492438812,-1.8021841375 H,0,-0.1410861964,1.3486356421,-1.8029005587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(3,15) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,18) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(10,23) 2.2319 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(13,22) 2.2319 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.409 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.409 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.2206 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2163 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3283 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.7315 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.2163 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3283 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.7315 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 119.9727 calculate D2E/DX2 analytically ! ! A8 A(1,3,12) 119.9215 calculate D2E/DX2 analytically ! ! A9 A(1,3,15) 96.7502 calculate D2E/DX2 analytically ! ! A10 A(8,3,12) 116.2572 calculate D2E/DX2 analytically ! ! A11 A(8,3,15) 98.0385 calculate D2E/DX2 analytically ! ! A12 A(12,3,15) 94.8361 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 119.9727 calculate D2E/DX2 analytically ! ! A14 A(2,4,9) 119.9215 calculate D2E/DX2 analytically ! ! A15 A(2,4,18) 96.7502 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 116.2572 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 98.0386 calculate D2E/DX2 analytically ! ! A18 A(9,4,18) 94.836 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.0825 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 107.4561 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.5599 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4387 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9448 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.0782 calculate D2E/DX2 analytically ! ! A25 A(9,10,23) 99.9403 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 113.5599 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 110.0825 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 107.456 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.9448 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.0782 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.4387 calculate D2E/DX2 analytically ! ! A32 A(12,13,22) 99.94 calculate D2E/DX2 analytically ! ! A33 A(3,15,16) 100.0222 calculate D2E/DX2 analytically ! ! A34 A(3,15,18) 107.577 calculate D2E/DX2 analytically ! ! A35 A(3,15,22) 88.62 calculate D2E/DX2 analytically ! ! A36 A(16,15,18) 106.9985 calculate D2E/DX2 analytically ! ! A37 A(16,15,22) 120.5096 calculate D2E/DX2 analytically ! ! A38 A(18,15,22) 126.1484 calculate D2E/DX2 analytically ! ! A39 A(15,16,19) 109.0179 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 134.7616 calculate D2E/DX2 analytically ! ! A41 A(19,16,21) 116.2183 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 109.0179 calculate D2E/DX2 analytically ! ! A43 A(18,17,20) 134.7616 calculate D2E/DX2 analytically ! ! A44 A(19,17,20) 116.2183 calculate D2E/DX2 analytically ! ! A45 A(4,18,15) 107.577 calculate D2E/DX2 analytically ! ! A46 A(4,18,17) 100.0223 calculate D2E/DX2 analytically ! ! A47 A(4,18,23) 88.62 calculate D2E/DX2 analytically ! ! A48 A(15,18,17) 106.9985 calculate D2E/DX2 analytically ! ! A49 A(15,18,23) 126.1484 calculate D2E/DX2 analytically ! ! A50 A(17,18,23) 120.5096 calculate D2E/DX2 analytically ! ! A51 A(16,19,17) 107.9643 calculate D2E/DX2 analytically ! ! A52 A(13,22,15) 104.5947 calculate D2E/DX2 analytically ! ! A53 A(10,23,18) 104.5946 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -170.3251 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 170.325 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,8) 169.2274 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,12) -33.6771 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,15) 65.8823 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,8) -1.0571 calculate D2E/DX2 analytically ! ! D9 D(7,1,3,12) 156.0385 calculate D2E/DX2 analytically ! ! D10 D(7,1,3,15) -104.4021 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,5) -169.2274 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,9) 33.677 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,18) -65.8822 calculate D2E/DX2 analytically ! ! D14 D(6,2,4,5) 1.0571 calculate D2E/DX2 analytically ! ! D15 D(6,2,4,9) -156.0386 calculate D2E/DX2 analytically ! ! D16 D(6,2,4,18) 104.4022 calculate D2E/DX2 analytically ! ! D17 D(1,3,12,9) 32.2121 calculate D2E/DX2 analytically ! ! D18 D(1,3,12,13) 155.9675 calculate D2E/DX2 analytically ! ! D19 D(1,3,12,14) -88.5128 calculate D2E/DX2 analytically ! ! D20 D(8,3,12,9) -169.8701 calculate D2E/DX2 analytically ! ! D21 D(8,3,12,13) -46.1147 calculate D2E/DX2 analytically ! ! D22 D(8,3,12,14) 69.405 calculate D2E/DX2 analytically ! ! D23 D(15,3,12,9) -68.4371 calculate D2E/DX2 analytically ! ! D24 D(15,3,12,13) 55.3183 calculate D2E/DX2 analytically ! ! D25 D(15,3,12,14) 170.838 calculate D2E/DX2 analytically ! ! D26 D(1,3,15,16) 54.0292 calculate D2E/DX2 analytically ! ! D27 D(1,3,15,18) -57.5262 calculate D2E/DX2 analytically ! ! D28 D(1,3,15,22) 174.7891 calculate D2E/DX2 analytically ! ! D29 D(8,3,15,16) -67.6245 calculate D2E/DX2 analytically ! ! D30 D(8,3,15,18) -179.1798 calculate D2E/DX2 analytically ! ! D31 D(8,3,15,22) 53.1355 calculate D2E/DX2 analytically ! ! D32 D(12,3,15,16) 174.9667 calculate D2E/DX2 analytically ! ! D33 D(12,3,15,18) 63.4114 calculate D2E/DX2 analytically ! ! D34 D(12,3,15,22) -64.2734 calculate D2E/DX2 analytically ! ! D35 D(2,4,9,10) -155.967 calculate D2E/DX2 analytically ! ! D36 D(2,4,9,11) 88.5133 calculate D2E/DX2 analytically ! ! D37 D(2,4,9,12) -32.2116 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,10) 46.1151 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,11) -69.4047 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,12) 169.8704 calculate D2E/DX2 analytically ! ! D41 D(18,4,9,10) -55.3179 calculate D2E/DX2 analytically ! ! D42 D(18,4,9,11) -170.8376 calculate D2E/DX2 analytically ! ! D43 D(18,4,9,12) 68.4375 calculate D2E/DX2 analytically ! ! D44 D(2,4,18,15) 57.5263 calculate D2E/DX2 analytically ! ! D45 D(2,4,18,17) -54.0291 calculate D2E/DX2 analytically ! ! D46 D(2,4,18,23) -174.789 calculate D2E/DX2 analytically ! ! D47 D(5,4,18,15) 179.1799 calculate D2E/DX2 analytically ! ! D48 D(5,4,18,17) 67.6246 calculate D2E/DX2 analytically ! ! D49 D(5,4,18,23) -53.1354 calculate D2E/DX2 analytically ! ! D50 D(9,4,18,15) -63.4113 calculate D2E/DX2 analytically ! ! D51 D(9,4,18,17) -174.9667 calculate D2E/DX2 analytically ! ! D52 D(9,4,18,23) 64.2734 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,23) 33.8029 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,23) 149.9627 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,23) -92.0289 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) -0.0003 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -123.8307 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 119.807 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) 123.83 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) -0.0003 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.3626 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) -119.8076 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.362 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -0.0003 calculate D2E/DX2 analytically ! ! D65 D(9,10,23,18) 20.1325 calculate D2E/DX2 analytically ! ! D66 D(3,12,13,22) -33.8032 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,22) 92.0286 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,22) -149.963 calculate D2E/DX2 analytically ! ! D69 D(12,13,22,15) -20.1321 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,19) -111.6816 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,21) 68.9002 calculate D2E/DX2 analytically ! ! D72 D(18,15,16,19) 0.3243 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,21) -179.0938 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,19) 153.9739 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,21) -25.4443 calculate D2E/DX2 analytically ! ! D76 D(3,15,18,4) -0.0001 calculate D2E/DX2 analytically ! ! D77 D(3,15,18,17) 106.7222 calculate D2E/DX2 analytically ! ! D78 D(3,15,18,23) -101.5442 calculate D2E/DX2 analytically ! ! D79 D(16,15,18,4) -106.7223 calculate D2E/DX2 analytically ! ! D80 D(16,15,18,17) 0.0 calculate D2E/DX2 analytically ! ! D81 D(16,15,18,23) 151.7335 calculate D2E/DX2 analytically ! ! D82 D(22,15,18,4) 101.5441 calculate D2E/DX2 analytically ! ! D83 D(22,15,18,17) -151.7336 calculate D2E/DX2 analytically ! ! D84 D(22,15,18,23) 0.0 calculate D2E/DX2 analytically ! ! D85 D(3,15,22,13) 38.794 calculate D2E/DX2 analytically ! ! D86 D(16,15,22,13) 139.622 calculate D2E/DX2 analytically ! ! D87 D(18,15,22,13) -72.091 calculate D2E/DX2 analytically ! ! D88 D(15,16,19,17) -0.5275 calculate D2E/DX2 analytically ! ! D89 D(21,16,19,17) 179.012 calculate D2E/DX2 analytically ! ! D90 D(19,17,18,4) 111.6816 calculate D2E/DX2 analytically ! ! D91 D(19,17,18,15) -0.3243 calculate D2E/DX2 analytically ! ! D92 D(19,17,18,23) -153.9738 calculate D2E/DX2 analytically ! ! D93 D(20,17,18,4) -68.9003 calculate D2E/DX2 analytically ! ! D94 D(20,17,18,15) 179.0937 calculate D2E/DX2 analytically ! ! D95 D(20,17,18,23) 25.4443 calculate D2E/DX2 analytically ! ! D96 D(18,17,19,16) 0.5275 calculate D2E/DX2 analytically ! ! D97 D(20,17,19,16) -179.012 calculate D2E/DX2 analytically ! ! D98 D(4,18,23,10) -38.7942 calculate D2E/DX2 analytically ! ! D99 D(15,18,23,10) 72.0908 calculate D2E/DX2 analytically ! ! D100 D(17,18,23,10) -139.6223 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846694 -0.697673 1.436168 2 6 0 -0.845916 0.699569 1.435797 3 6 0 -1.304221 -1.356359 0.297136 4 6 0 -1.302711 1.358159 0.296414 5 1 0 -1.152003 2.445065 0.190910 6 1 0 -0.348659 1.255277 2.245312 7 1 0 -0.350055 -1.253503 2.245978 8 1 0 -1.154724 -2.443488 0.192209 9 6 0 -2.401153 0.762778 -0.516377 10 1 0 -2.351552 1.145344 -1.570432 11 1 0 -3.375607 1.131517 -0.089047 12 6 0 -2.402003 -0.760188 -0.515969 13 1 0 -2.352835 -1.143374 -1.569818 14 1 0 -3.376865 -1.127611 -0.088436 15 6 0 0.277173 -0.704576 -1.025849 16 6 0 1.466451 -1.140403 -0.242600 17 6 0 1.467721 1.138829 -0.243205 18 6 0 0.277958 0.703912 -1.026223 19 8 0 2.154924 -0.001048 0.218970 20 8 0 1.950770 2.218594 0.057721 21 8 0 1.948295 -2.220546 0.058900 22 1 0 -0.142590 -1.349244 -1.802184 23 1 0 -0.141086 1.348636 -1.802901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397242 0.000000 3 C 1.393052 2.394459 0.000000 4 C 2.394459 1.393052 2.714518 0.000000 5 H 3.394214 2.165685 3.805953 1.102366 0.000000 6 H 2.171811 1.100631 3.395457 2.172326 2.506298 7 H 1.100631 2.171811 2.172326 3.395457 4.306488 8 H 2.165685 3.394213 1.102366 3.805953 4.888555 9 C 2.891659 2.496746 2.521071 1.490531 2.211497 10 H 3.834182 3.391617 3.292906 2.151853 2.496100 11 H 3.473848 2.985140 3.260261 2.120576 2.597729 12 C 2.496745 2.891658 1.490531 2.521071 3.512239 13 H 3.391617 3.834184 2.151853 3.292909 4.173614 14 H 2.985135 3.473841 2.120576 3.260257 4.218063 15 C 2.706410 3.048386 2.162387 2.915354 3.666509 16 C 2.892215 3.398463 2.831003 3.768501 4.460921 17 C 3.398463 2.892216 3.768500 2.831005 2.959335 18 C 3.048386 2.706410 2.915354 2.162388 2.560823 19 O 3.313090 3.313091 3.716001 3.716003 4.113396 20 O 4.269723 3.468139 4.840721 3.373791 3.113878 21 O 3.468137 4.269723 3.373788 4.840721 5.603321 22 H 3.377460 3.895744 2.399288 3.616632 4.403194 23 H 3.895745 3.377460 3.616633 2.399289 2.489858 6 7 8 9 10 6 H 0.000000 7 H 2.508780 0.000000 8 H 4.306487 2.506298 0.000000 9 C 3.475947 3.987856 3.512239 0.000000 10 H 4.310865 4.932083 4.173610 1.122430 0.000000 11 H 3.824520 4.504956 4.218067 1.126117 1.800939 12 C 3.987855 3.475946 2.211497 1.522966 2.178414 13 H 4.932085 4.310865 2.496098 2.178414 2.288719 14 H 4.504948 3.824515 2.597731 2.169957 2.900672 15 C 3.864348 3.376328 2.560822 3.096146 3.260210 16 C 3.901744 3.083100 2.959332 4.319190 4.643804 17 C 3.083102 3.901742 4.460919 3.896694 4.043318 18 C 3.376328 3.864347 3.666508 2.727828 2.721277 19 O 3.457216 3.457213 4.113392 4.677820 4.982419 20 O 3.316762 4.705074 5.603320 4.624741 4.723635 21 O 4.705076 3.316760 3.113872 5.305550 5.698476 22 H 4.817490 4.054606 2.489857 3.348886 3.340088 23 H 4.054606 4.817490 4.403195 2.665760 2.231934 11 12 13 14 15 11 H 0.000000 12 C 2.169957 0.000000 13 H 2.900668 1.122430 0.000000 14 H 2.259128 1.126117 1.800939 0.000000 15 C 4.194239 2.727830 2.721284 3.796010 0.000000 16 C 5.350768 3.896694 4.043322 4.845785 1.489229 17 C 4.845786 4.319193 4.643813 5.350767 2.329823 18 C 3.796009 3.096149 3.260220 4.194240 1.408489 19 O 5.653702 4.677821 4.982425 5.653700 2.360185 20 O 5.438159 5.305553 5.698485 6.293023 3.538358 21 O 6.293024 4.624739 4.723637 5.438157 2.503496 22 H 4.420566 2.665761 2.231940 3.666958 1.092929 23 H 3.666955 3.348891 3.340100 4.420571 2.234822 16 17 18 19 20 16 C 0.000000 17 C 2.279232 0.000000 18 C 2.329823 1.489229 0.000000 19 O 1.408961 1.408961 2.360185 0.000000 20 O 3.406995 1.220568 2.503497 2.234835 0.000000 21 O 1.220568 3.406995 3.538358 2.234835 4.439141 22 H 2.250540 3.348734 2.234822 3.343840 4.535513 23 H 3.348734 2.250540 1.092929 3.343840 2.931656 21 22 23 21 O 0.000000 22 H 2.931656 0.000000 23 H 4.535513 2.697880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846098 0.698621 1.436054 2 6 0 0.846099 -0.698622 1.436054 3 6 0 1.303470 1.357258 0.296931 4 6 0 1.303471 -1.357260 0.296931 5 1 0 1.153388 -2.444278 0.191687 6 1 0 0.349001 -1.254390 2.245624 7 1 0 0.349000 1.254389 2.245624 8 1 0 1.153387 2.444277 0.191687 9 6 0 2.401732 -0.761483 -0.515815 10 1 0 2.352539 -1.144358 -1.569777 11 1 0 3.376312 -1.129566 -0.088207 12 6 0 2.401734 0.761483 -0.515812 13 1 0 2.352548 1.144361 -1.569773 14 1 0 3.376312 1.129562 -0.088197 15 6 0 -0.277316 0.704244 -1.026174 16 6 0 -1.466981 1.139616 -0.243261 17 6 0 -1.466982 -1.139615 -0.243260 18 6 0 -0.277317 -0.704245 -1.026173 19 8 0 -2.154905 0.000001 0.218485 20 8 0 -1.949487 -2.219569 0.057864 21 8 0 -1.949483 2.219571 0.057863 22 1 0 0.142232 1.348939 -1.802602 23 1 0 0.142230 -1.348941 -1.802602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578009 0.8580960 0.6509523 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6221123623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515048024846E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150354 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083420 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909897 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140039 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678883 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.678884 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258664 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.265265 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265265 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826732 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826732 Mulliken charges: 1 1 C -0.150354 2 C -0.150354 3 C -0.083420 4 C -0.083420 5 H 0.138724 6 H 0.152715 7 H 0.152715 8 H 0.138724 9 C -0.140039 10 H 0.090103 11 H 0.099378 12 C -0.140039 13 H 0.090103 14 H 0.099378 15 C -0.206894 16 C 0.321117 17 C 0.321116 18 C -0.206894 19 O -0.258664 20 O -0.265265 21 O -0.265265 22 H 0.173268 23 H 0.173268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002361 2 C 0.002361 3 C 0.055304 4 C 0.055304 9 C 0.049443 12 C 0.049443 15 C -0.033626 16 C 0.321117 17 C 0.321116 18 C -0.033626 19 O -0.258664 20 O -0.265265 21 O -0.265265 APT charges: 1 1 C -0.188996 2 C -0.188996 3 C -0.066519 4 C -0.066518 5 H 0.098173 6 H 0.147449 7 H 0.147450 8 H 0.098173 9 C -0.041900 10 H 0.036084 11 H 0.050500 12 C -0.041900 13 H 0.036084 14 H 0.050500 15 C -0.150690 16 C 1.115000 17 C 1.115001 18 C -0.150691 19 O -0.809748 20 O -0.711024 21 O -0.711024 22 H 0.116794 23 H 0.116794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041546 2 C -0.041547 3 C 0.031654 4 C 0.031655 9 C 0.044684 12 C 0.044684 15 C -0.033896 16 C 1.115000 17 C 1.115001 18 C -0.033896 19 O -0.809748 20 O -0.711024 21 O -0.711024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686221123623D+02 E-N=-8.394476284209D+02 KE=-4.711706054987D+01 Exact polarizability: 98.589 0.000 121.594 0.849 0.000 82.627 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 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 --- -806.3841 -1.5506 -1.3534 -0.3846 -0.0104 0.5197 Low frequencies --- 1.5147 62.4315 111.7385 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5150577 23.5739241 8.9854390 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 -- -806.3841 62.4315 111.7385 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5729 1.5333 3.4382 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 2 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 5 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 6 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 7 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 8 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 10 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 11 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 14 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 15 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 16 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 17 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 18 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 21 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 22 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 23 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 4 5 6 A A A Frequencies -- 113.6029 166.3792 188.0490 Red. masses -- 7.1834 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 2 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 3 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 4 6 0.11 0.07 0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 5 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 6 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 7 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 8 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 9 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 10 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 11 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 12 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 13 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 14 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 15 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 16 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 17 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 18 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 20 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 21 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 22 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 23 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 7 8 9 A A A Frequencies -- 221.7804 241.4435 340.3414 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 5 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 7 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 8 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 9 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 10 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 11 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 12 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 13 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 14 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 15 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 16 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 17 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 18 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 21 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 22 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 23 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2924 447.5281 492.3749 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2210 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 0.08 2 6 -0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 -0.08 3 6 0.03 0.01 0.06 -0.06 0.00 -0.07 -0.09 -0.03 -0.06 4 6 0.03 -0.01 0.06 0.06 0.00 0.07 0.09 -0.03 0.06 5 1 0.10 -0.02 0.12 0.02 0.02 0.02 0.13 -0.03 0.06 6 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 -0.53 0.06 -0.26 7 1 -0.07 0.00 0.01 0.10 0.06 0.02 0.53 0.06 0.26 8 1 0.10 0.02 0.12 -0.02 0.02 -0.02 -0.13 -0.03 -0.06 9 6 -0.05 0.00 -0.05 0.00 0.04 0.03 0.01 0.01 -0.01 10 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 -0.14 0.04 -0.02 11 1 0.01 0.00 -0.18 0.02 0.08 0.01 0.09 0.01 -0.19 12 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 0.01 0.01 13 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 0.14 0.04 0.02 14 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 -0.09 0.01 0.19 15 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 -0.01 -0.02 16 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 0.01 -0.02 17 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 0.01 0.02 18 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 -0.01 0.02 19 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 20 8 -0.32 0.28 0.22 -0.03 0.01 0.16 0.01 0.00 -0.02 21 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 -0.01 0.00 0.02 22 1 0.20 -0.01 -0.11 0.09 0.18 0.37 -0.03 -0.05 -0.07 23 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6574 583.1998 600.5821 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 2 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 5 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 6 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 7 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 8 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 9 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 10 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 11 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 12 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 13 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 14 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 15 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 16 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 17 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 18 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 19 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 20 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 21 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 22 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 23 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8535 698.3406 732.3193 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3980 5.9370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 2 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 3 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 4 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 0.02 5 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 6 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 7 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 8 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 0.05 0.12 9 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 11 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 12 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 14 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 15 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 16 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 17 6 0.26 0.04 0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 18 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 19 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 20 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 21 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 22 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 0.41 0.19 0.20 23 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 19 20 21 A A A Frequencies -- 773.3498 800.3256 801.8201 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2953 0.9276 62.5604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 2 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 6 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 7 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 8 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 9 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 11 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 14 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 15 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 16 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 17 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 18 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 23 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 22 23 24 A A A Frequencies -- 879.6766 895.8292 974.0040 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7497 0.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 2 6 0.01 -0.04 0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 3 6 -0.02 0.08 -0.02 0.02 0.02 0.01 0.01 0.08 0.01 4 6 0.02 0.08 0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 5 1 -0.45 0.18 -0.37 0.21 -0.06 0.19 0.32 0.01 0.14 6 1 -0.17 -0.01 -0.01 -0.35 0.05 -0.18 0.22 -0.05 0.21 7 1 0.17 -0.01 0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 8 1 0.45 0.18 0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 9 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 10 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 11 1 0.15 -0.02 -0.19 -0.01 0.11 0.09 0.12 -0.03 -0.14 12 6 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 13 1 0.12 -0.02 -0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 14 1 -0.15 -0.02 0.19 -0.01 -0.11 0.09 -0.12 -0.03 0.14 15 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 16 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 17 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 18 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 20 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.02 -0.06 0.00 -0.35 -0.09 -0.31 0.30 0.15 0.31 23 1 -0.02 -0.06 0.00 -0.35 0.09 -0.31 -0.30 0.15 -0.31 25 26 27 A A A Frequencies -- 980.7586 982.9025 995.1548 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.11 0.02 0.07 -0.04 0.06 0.08 2 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 0.04 0.06 -0.08 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 -0.12 0.00 4 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 -0.12 0.00 5 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 -0.26 -0.06 -0.14 6 1 0.19 -0.01 0.14 0.49 -0.03 0.26 0.10 0.08 -0.02 7 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 -0.10 0.08 0.02 8 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 0.26 -0.06 0.14 9 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 0.04 0.08 10 1 0.05 -0.18 0.03 -0.02 0.03 0.00 -0.24 0.06 0.08 11 1 0.07 0.16 0.01 0.04 0.01 -0.06 0.11 0.13 -0.14 12 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 0.04 -0.08 13 1 0.05 0.18 0.03 0.02 0.03 0.00 0.24 0.06 -0.08 14 1 0.07 -0.16 0.01 -0.04 0.01 0.06 -0.11 0.13 0.14 15 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 -0.01 -0.04 16 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 17 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 18 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 -0.01 0.04 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 0.33 0.15 0.31 23 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 -0.33 0.15 -0.31 28 29 30 A A A Frequencies -- 1058.7376 1060.3999 1071.3763 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3208 7.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 2 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 3 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 4 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 5 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 6 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 7 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 8 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 10 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 11 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 12 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 14 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 15 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 16 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 17 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 18 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 19 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 21 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 22 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 23 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0641 1099.5464 1099.6984 Red. masses -- 1.5995 2.3310 1.7799 Frc consts -- 1.1280 1.6604 1.2682 IR Inten -- 5.1847 7.7830 13.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 4 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 5 1 -0.03 0.03 -0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 6 1 0.02 -0.03 -0.01 0.00 0.01 0.01 -0.14 0.34 0.19 7 1 0.02 0.03 -0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 8 1 -0.03 -0.03 -0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 9 6 -0.03 0.03 0.02 0.01 -0.02 -0.01 0.10 0.01 -0.02 10 1 -0.06 -0.05 0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 11 1 0.05 0.19 -0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 12 6 -0.03 -0.03 0.02 0.01 0.02 0.00 -0.10 0.01 0.02 13 1 -0.06 0.05 0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 14 1 0.05 -0.19 -0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 15 6 0.11 0.03 -0.06 -0.12 0.01 0.10 0.04 0.02 0.01 16 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 17 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 18 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 19 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 20 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 0.02 0.00 21 8 -0.02 0.05 0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 22 1 -0.27 0.55 0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 23 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 34 35 36 A A A Frequencies -- 1165.4637 1170.7370 1182.0130 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 2 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 3 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 5 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 6 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 7 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 8 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 9 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 11 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 12 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 13 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 14 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 23 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5383 1204.1036 1208.9261 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6416 IR Inten -- 1.1213 33.1075 234.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 4 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 5 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 6 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 7 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 8 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 9 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 10 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 11 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 12 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 13 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 14 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 15 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 16 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 17 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 18 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 22 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 23 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4245 1306.5489 1335.6766 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9639 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 2 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 3 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 5 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 6 1 -0.02 0.04 0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 7 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 8 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 11 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 14 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 15 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 18 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 22 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 23 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4346 1391.4888 1403.8567 Red. masses -- 1.1131 8.0482 1.4330 Frc consts -- 1.2697 9.1813 1.6640 IR Inten -- 2.6337 207.6052 10.5644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 2 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 3 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 5 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 6 1 -0.01 0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.00 7 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 8 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 9 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 10 1 -0.44 0.24 -0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 11 1 -0.07 0.25 0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 12 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 13 1 0.44 0.24 0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 14 1 0.07 0.25 -0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 15 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 17 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 19 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 22 1 -0.03 0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 23 1 0.03 0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.2406 1441.4031 1480.0441 Red. masses -- 2.1026 2.3167 5.6590 Frc consts -- 2.4567 2.8359 7.3036 IR Inten -- 1.5200 3.1193 98.2178 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 2 6 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 3 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 4 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 5 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 6 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 7 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 8 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 10 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 11 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 13 1 0.21 0.37 0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 14 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 22 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 23 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1544.9557 1672.4980 1695.3804 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8013 13.5527 18.2359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 0.11 0.07 0.43 -0.17 -0.14 -0.19 0.31 2 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 0.14 -0.19 -0.31 3 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 0.21 0.13 -0.34 4 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 -0.21 0.13 0.34 5 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 0.11 0.15 -0.08 6 1 -0.13 0.15 0.32 0.02 -0.02 0.06 0.04 0.30 0.00 7 1 -0.13 -0.15 0.32 0.02 0.02 0.06 -0.04 0.30 0.00 8 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 -0.11 0.15 0.08 9 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 0.07 0.01 -0.06 10 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 0.14 0.05 -0.04 11 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 0.03 0.01 -0.04 12 6 -0.06 0.03 0.06 0.03 0.01 -0.01 -0.07 0.01 0.06 13 1 -0.10 0.13 0.07 0.10 -0.08 -0.03 -0.14 0.05 0.04 14 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 -0.03 0.01 0.04 15 6 0.01 -0.06 0.00 0.01 0.33 0.03 -0.02 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.06 0.00 0.01 -0.33 0.03 0.02 -0.01 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 0.05 0.01 0.04 23 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 -0.05 0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3515 2175.7812 2985.5536 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7941 199.7991 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 15 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 16 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 17 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 18 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 21 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 22 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0716 3078.3852 3079.2748 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3387 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.18 0.53 11 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 13 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 14 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 -- 3164.4636 3165.4310 3179.5151 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6861 10.5006 46.0263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 2 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 3 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 4 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 5 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 6 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 7 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 8 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8852 3220.1758 3226.9863 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8726 52.8121 86.2490 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 6 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 7 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 8 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 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 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.02 0.02 -0.28 -0.42 0.50 0.27 0.42 -0.50 23 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 0.27 -0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.838572103.192672772.46302 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.8 (Joules/Mol) 116.08861 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340053D-68 -68.468453 -157.654440 Total V=0 0.421686D+17 16.624990 38.280453 Vib (Bot) 0.351650D-82 -82.453889 -189.857097 Vib (Bot) 1 0.330671D+01 0.519397 1.195955 Vib (Bot) 2 0.183227D+01 0.262991 0.605558 Vib (Bot) 3 0.180147D+01 0.255628 0.588604 Vib (Bot) 4 0.121266D+01 0.083740 0.192818 Vib (Bot) 5 0.106505D+01 0.027370 0.063023 Vib (Bot) 6 0.891222D+00 -0.050014 -0.115161 Vib (Bot) 7 0.811584D+00 -0.090667 -0.208768 Vib (Bot) 8 0.545467D+00 -0.263232 -0.606113 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783304 Vib (Bot) 10 0.383955D+00 -0.415719 -0.957229 Vib (Bot) 11 0.336049D+00 -0.473598 -1.090499 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436067D+03 2.639553 6.077796 Vib (V=0) 1 0.384430D+01 0.584818 1.346592 Vib (V=0) 2 0.239927D+01 0.380079 0.875165 Vib (V=0) 3 0.236957D+01 0.374670 0.862710 Vib (V=0) 4 0.181170D+01 0.258086 0.594264 Vib (V=0) 5 0.167658D+01 0.224423 0.516754 Vib (V=0) 6 0.152190D+01 0.182386 0.419959 Vib (V=0) 7 0.145324D+01 0.162338 0.373796 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000042 0.000000198 0.000000040 2 6 -0.000000121 -0.000000016 -0.000000115 3 6 -0.000000063 -0.000000213 0.000000279 4 6 0.000000068 -0.000000002 0.000000332 5 1 0.000000012 -0.000000001 0.000000008 6 1 -0.000000005 -0.000000012 -0.000000017 7 1 0.000000002 0.000000024 -0.000000009 8 1 0.000000013 -0.000000039 0.000000008 9 6 -0.000000123 0.000000020 -0.000000065 10 1 -0.000000039 -0.000000093 0.000000062 11 1 0.000000017 0.000000002 0.000000001 12 6 -0.000000088 0.000000046 -0.000000152 13 1 -0.000000007 0.000000056 -0.000000084 14 1 -0.000000005 0.000000015 0.000000002 15 6 -0.000000010 -0.000000126 -0.000000209 16 6 0.000000009 -0.000000038 0.000000064 17 6 0.000000019 0.000000053 0.000000023 18 6 0.000000208 0.000000103 -0.000000106 19 8 0.000000035 0.000000026 0.000000040 20 8 -0.000000003 0.000000001 -0.000000015 21 8 0.000000047 -0.000000038 -0.000000023 22 1 0.000000010 -0.000000013 -0.000000020 23 1 -0.000000017 0.000000045 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000332 RMS 0.000000088 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000164 RMS 0.000000039 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06200 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02125 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03777 0.04420 Eigenvalues --- 0.04545 0.04910 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08530 0.10444 0.11021 0.11159 Eigenvalues --- 0.11940 0.13638 0.15131 0.16518 0.23258 Eigenvalues --- 0.28659 0.29064 0.29120 0.29639 0.32782 Eigenvalues --- 0.32840 0.34146 0.34417 0.35233 0.35552 Eigenvalues --- 0.35647 0.36190 0.36858 0.37178 0.38928 Eigenvalues --- 0.39810 0.41077 0.49396 0.53194 0.59889 Eigenvalues --- 0.66827 1.17461 1.18318 Eigenvectors required to have negative eigenvalues: R8 R11 R20 R1 R4 1 0.54644 0.54644 -0.13872 0.12428 -0.12308 R2 D81 D83 D6 D12 1 -0.12308 0.12206 -0.12206 0.11806 -0.11806 Angle between quadratic step and forces= 83.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000173 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 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R2 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R8 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R11 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 4.21774 0.00000 0.00000 0.00001 0.00001 4.21775 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 4.21776 0.00000 0.00000 0.00000 0.00000 4.21775 R19 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R20 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R25 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R26 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R27 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 A1 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A2 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A3 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A4 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A5 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A6 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A7 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A8 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A9 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A10 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A11 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A12 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A15 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.71110 0.00000 0.00000 0.00000 0.00000 1.71110 A18 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A19 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A24 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A25 1.74429 0.00000 0.00000 0.00000 0.00000 1.74428 A26 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A27 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A28 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A29 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A31 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A32 1.74428 0.00000 0.00000 0.00000 0.00000 1.74428 A33 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A34 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A35 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A36 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A37 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A38 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A39 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A40 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A41 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A42 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A43 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A44 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A45 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A46 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A47 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A48 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A49 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A50 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A52 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 A53 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D3 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D6 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D7 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D8 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D9 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D10 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D11 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D12 0.58777 0.00000 0.00000 0.00000 0.00000 0.58778 D13 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D14 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D15 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D16 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D17 0.56221 0.00000 0.00000 0.00000 0.00000 0.56220 D18 2.72215 0.00000 0.00000 0.00000 0.00000 2.72214 D19 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D20 -2.96479 0.00000 0.00000 0.00000 0.00000 -2.96480 D21 -0.80485 0.00000 0.00000 0.00000 0.00000 -0.80486 D22 1.21135 0.00000 0.00000 0.00000 0.00000 1.21134 D23 -1.19445 0.00000 0.00000 0.00000 0.00000 -1.19446 D24 0.96549 0.00000 0.00000 0.00000 0.00000 0.96548 D25 2.98169 0.00000 0.00000 0.00000 0.00000 2.98168 D26 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D27 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D28 3.05064 0.00000 0.00000 0.00000 0.00000 3.05064 D29 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D30 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D31 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D32 3.05375 0.00000 0.00000 0.00000 0.00000 3.05374 D33 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D34 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D35 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D36 1.54485 0.00000 0.00000 0.00000 0.00000 1.54484 D37 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D38 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D39 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D40 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D41 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D42 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D43 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D44 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D45 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D46 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D47 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D48 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D49 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D50 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D51 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D52 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D53 0.58997 0.00000 0.00000 0.00000 0.00000 0.58997 D54 2.61734 0.00000 0.00000 0.00000 0.00000 2.61735 D55 -1.60621 0.00000 0.00000 0.00000 0.00000 -1.60620 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -2.16125 0.00000 0.00000 0.00001 0.00001 -2.16125 D58 2.09103 0.00000 0.00000 0.00001 0.00001 2.09103 D59 2.16124 0.00000 0.00000 0.00001 0.00001 2.16125 D60 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D61 -2.03091 0.00000 0.00000 0.00001 0.00001 -2.03091 D62 -2.09104 0.00000 0.00000 0.00001 0.00001 -2.09103 D63 2.03090 0.00000 0.00000 0.00001 0.00001 2.03091 D64 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D65 0.35138 0.00000 0.00000 0.00000 0.00000 0.35138 D66 -0.58998 0.00000 0.00000 0.00000 0.00000 -0.58997 D67 1.60620 0.00000 0.00000 0.00000 0.00000 1.60620 D68 -2.61735 0.00000 0.00000 0.00000 0.00000 -2.61735 D69 -0.35137 0.00000 0.00000 0.00000 0.00000 -0.35138 D70 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D71 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D72 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D73 -3.12578 0.00000 0.00000 0.00000 0.00000 -3.12578 D74 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D75 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86265 0.00000 0.00000 0.00000 0.00000 1.86266 D78 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D79 -1.86266 0.00000 0.00000 0.00000 0.00000 -1.86265 D80 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D81 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D82 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D83 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.67708 0.00000 0.00000 0.00000 0.00000 0.67709 D86 2.43686 0.00000 0.00000 0.00000 0.00000 2.43687 D87 -1.25823 0.00000 0.00000 0.00000 0.00000 -1.25822 D88 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D89 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D90 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D91 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D92 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D93 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D94 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D95 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D96 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D97 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D98 -0.67709 0.00000 0.00000 0.00000 0.00000 -0.67708 D99 1.25822 0.00000 0.00000 0.00000 0.00000 1.25822 D100 -2.43687 0.00000 0.00000 0.00000 0.00000 -2.43687 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000009 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-8.225393D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4905 -DE/DX = 0.0 ! ! R8 R(3,15) 2.1624 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1024 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,18) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(10,23) 2.2319 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R18 R(13,22) 2.2319 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4085 -DE/DX = 0.0 ! ! R21 R(15,22) 1.0929 -DE/DX = 0.0 ! ! R22 R(16,19) 1.409 -DE/DX = 0.0 ! ! R23 R(16,21) 1.2206 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,19) 1.409 -DE/DX = 0.0 ! ! R26 R(17,20) 1.2206 -DE/DX = 0.0 ! ! R27 R(18,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2163 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3283 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.7315 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.2163 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3283 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.7315 -DE/DX = 0.0 ! ! A7 A(1,3,8) 119.9727 -DE/DX = 0.0 ! ! A8 A(1,3,12) 119.9215 -DE/DX = 0.0 ! ! A9 A(1,3,15) 96.7502 -DE/DX = 0.0 ! ! A10 A(8,3,12) 116.2572 -DE/DX = 0.0 ! ! A11 A(8,3,15) 98.0385 -DE/DX = 0.0 ! ! A12 A(12,3,15) 94.8361 -DE/DX = 0.0 ! ! A13 A(2,4,5) 119.9727 -DE/DX = 0.0 ! ! A14 A(2,4,9) 119.9215 -DE/DX = 0.0 ! ! A15 A(2,4,18) 96.7502 -DE/DX = 0.0 ! ! A16 A(5,4,9) 116.2572 -DE/DX = 0.0 ! ! A17 A(5,4,18) 98.0386 -DE/DX = 0.0 ! ! A18 A(9,4,18) 94.836 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.0825 -DE/DX = 0.0 ! ! A20 A(4,9,11) 107.4561 -DE/DX = 0.0 ! ! A21 A(4,9,12) 113.5599 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4387 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9448 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.0782 -DE/DX = 0.0 ! ! A25 A(9,10,23) 99.9403 -DE/DX = 0.0 ! ! A26 A(3,12,9) 113.5599 -DE/DX = 0.0 ! ! A27 A(3,12,13) 110.0825 -DE/DX = 0.0 ! ! A28 A(3,12,14) 107.456 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.9448 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.0782 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.4387 -DE/DX = 0.0 ! ! A32 A(12,13,22) 99.94 -DE/DX = 0.0 ! ! A33 A(3,15,16) 100.0222 -DE/DX = 0.0 ! ! A34 A(3,15,18) 107.577 -DE/DX = 0.0 ! ! A35 A(3,15,22) 88.62 -DE/DX = 0.0 ! ! A36 A(16,15,18) 106.9985 -DE/DX = 0.0 ! ! A37 A(16,15,22) 120.5096 -DE/DX = 0.0 ! ! A38 A(18,15,22) 126.1484 -DE/DX = 0.0 ! ! A39 A(15,16,19) 109.0179 -DE/DX = 0.0 ! ! A40 A(15,16,21) 134.7616 -DE/DX = 0.0 ! ! A41 A(19,16,21) 116.2183 -DE/DX = 0.0 ! ! A42 A(18,17,19) 109.0179 -DE/DX = 0.0 ! ! A43 A(18,17,20) 134.7616 -DE/DX = 0.0 ! ! A44 A(19,17,20) 116.2183 -DE/DX = 0.0 ! ! A45 A(4,18,15) 107.577 -DE/DX = 0.0 ! ! A46 A(4,18,17) 100.0223 -DE/DX = 0.0 ! ! A47 A(4,18,23) 88.62 -DE/DX = 0.0 ! ! A48 A(15,18,17) 106.9985 -DE/DX = 0.0 ! ! A49 A(15,18,23) 126.1484 -DE/DX = 0.0 ! ! A50 A(17,18,23) 120.5096 -DE/DX = 0.0 ! ! A51 A(16,19,17) 107.9643 -DE/DX = 0.0 ! ! A52 A(13,22,15) 104.5947 -DE/DX = 0.0 ! ! A53 A(10,23,18) 104.5946 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -170.3251 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 170.325 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,3,8) 169.2274 -DE/DX = 0.0 ! ! D6 D(2,1,3,12) -33.6771 -DE/DX = 0.0 ! ! D7 D(2,1,3,15) 65.8823 -DE/DX = 0.0 ! ! D8 D(7,1,3,8) -1.0571 -DE/DX = 0.0 ! ! D9 D(7,1,3,12) 156.0385 -DE/DX = 0.0 ! ! D10 D(7,1,3,15) -104.4021 -DE/DX = 0.0 ! ! D11 D(1,2,4,5) -169.2274 -DE/DX = 0.0 ! ! D12 D(1,2,4,9) 33.677 -DE/DX = 0.0 ! ! D13 D(1,2,4,18) -65.8822 -DE/DX = 0.0 ! ! D14 D(6,2,4,5) 1.0571 -DE/DX = 0.0 ! ! D15 D(6,2,4,9) -156.0386 -DE/DX = 0.0 ! ! D16 D(6,2,4,18) 104.4022 -DE/DX = 0.0 ! ! D17 D(1,3,12,9) 32.2121 -DE/DX = 0.0 ! ! D18 D(1,3,12,13) 155.9675 -DE/DX = 0.0 ! ! D19 D(1,3,12,14) -88.5128 -DE/DX = 0.0 ! ! D20 D(8,3,12,9) -169.8701 -DE/DX = 0.0 ! ! D21 D(8,3,12,13) -46.1147 -DE/DX = 0.0 ! ! D22 D(8,3,12,14) 69.405 -DE/DX = 0.0 ! ! D23 D(15,3,12,9) -68.4371 -DE/DX = 0.0 ! ! D24 D(15,3,12,13) 55.3183 -DE/DX = 0.0 ! ! D25 D(15,3,12,14) 170.838 -DE/DX = 0.0 ! ! D26 D(1,3,15,16) 54.0292 -DE/DX = 0.0 ! ! D27 D(1,3,15,18) -57.5262 -DE/DX = 0.0 ! ! D28 D(1,3,15,22) 174.7891 -DE/DX = 0.0 ! ! D29 D(8,3,15,16) -67.6245 -DE/DX = 0.0 ! ! D30 D(8,3,15,18) -179.1798 -DE/DX = 0.0 ! ! D31 D(8,3,15,22) 53.1355 -DE/DX = 0.0 ! ! D32 D(12,3,15,16) 174.9667 -DE/DX = 0.0 ! ! D33 D(12,3,15,18) 63.4114 -DE/DX = 0.0 ! ! D34 D(12,3,15,22) -64.2734 -DE/DX = 0.0 ! ! D35 D(2,4,9,10) -155.967 -DE/DX = 0.0 ! ! D36 D(2,4,9,11) 88.5133 -DE/DX = 0.0 ! ! D37 D(2,4,9,12) -32.2116 -DE/DX = 0.0 ! ! D38 D(5,4,9,10) 46.1151 -DE/DX = 0.0 ! ! D39 D(5,4,9,11) -69.4047 -DE/DX = 0.0 ! ! D40 D(5,4,9,12) 169.8704 -DE/DX = 0.0 ! ! D41 D(18,4,9,10) -55.3179 -DE/DX = 0.0 ! ! D42 D(18,4,9,11) -170.8376 -DE/DX = 0.0 ! ! D43 D(18,4,9,12) 68.4375 -DE/DX = 0.0 ! ! D44 D(2,4,18,15) 57.5263 -DE/DX = 0.0 ! ! D45 D(2,4,18,17) -54.0291 -DE/DX = 0.0 ! ! D46 D(2,4,18,23) -174.789 -DE/DX = 0.0 ! ! D47 D(5,4,18,15) 179.1799 -DE/DX = 0.0 ! ! D48 D(5,4,18,17) 67.6246 -DE/DX = 0.0 ! ! D49 D(5,4,18,23) -53.1354 -DE/DX = 0.0 ! ! D50 D(9,4,18,15) -63.4113 -DE/DX = 0.0 ! ! D51 D(9,4,18,17) -174.9667 -DE/DX = 0.0 ! ! D52 D(9,4,18,23) 64.2734 -DE/DX = 0.0 ! ! D53 D(4,9,10,23) 33.8029 -DE/DX = 0.0 ! ! D54 D(11,9,10,23) 149.9627 -DE/DX = 0.0 ! ! D55 D(12,9,10,23) -92.0289 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) -0.0003 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -123.8307 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 119.807 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) 123.83 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) -0.0003 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.3626 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) -119.8076 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.362 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -0.0003 -DE/DX = 0.0 ! ! D65 D(9,10,23,18) 20.1325 -DE/DX = 0.0 ! ! D66 D(3,12,13,22) -33.8032 -DE/DX = 0.0 ! ! D67 D(9,12,13,22) 92.0286 -DE/DX = 0.0 ! ! D68 D(14,12,13,22) -149.963 -DE/DX = 0.0 ! ! D69 D(12,13,22,15) -20.1321 -DE/DX = 0.0 ! ! D70 D(3,15,16,19) -111.6816 -DE/DX = 0.0 ! ! D71 D(3,15,16,21) 68.9002 -DE/DX = 0.0 ! ! D72 D(18,15,16,19) 0.3243 -DE/DX = 0.0 ! ! D73 D(18,15,16,21) -179.0938 -DE/DX = 0.0 ! ! D74 D(22,15,16,19) 153.9739 -DE/DX = 0.0 ! ! D75 D(22,15,16,21) -25.4443 -DE/DX = 0.0 ! ! D76 D(3,15,18,4) -0.0001 -DE/DX = 0.0 ! ! D77 D(3,15,18,17) 106.7222 -DE/DX = 0.0 ! ! D78 D(3,15,18,23) -101.5442 -DE/DX = 0.0 ! ! D79 D(16,15,18,4) -106.7223 -DE/DX = 0.0 ! ! D80 D(16,15,18,17) 0.0 -DE/DX = 0.0 ! ! D81 D(16,15,18,23) 151.7335 -DE/DX = 0.0 ! ! D82 D(22,15,18,4) 101.5441 -DE/DX = 0.0 ! ! D83 D(22,15,18,17) -151.7336 -DE/DX = 0.0 ! ! D84 D(22,15,18,23) 0.0 -DE/DX = 0.0 ! ! D85 D(3,15,22,13) 38.794 -DE/DX = 0.0 ! ! D86 D(16,15,22,13) 139.622 -DE/DX = 0.0 ! ! D87 D(18,15,22,13) -72.091 -DE/DX = 0.0 ! ! D88 D(15,16,19,17) -0.5275 -DE/DX = 0.0 ! ! D89 D(21,16,19,17) 179.012 -DE/DX = 0.0 ! ! D90 D(19,17,18,4) 111.6816 -DE/DX = 0.0 ! ! D91 D(19,17,18,15) -0.3243 -DE/DX = 0.0 ! ! D92 D(19,17,18,23) -153.9738 -DE/DX = 0.0 ! ! D93 D(20,17,18,4) -68.9003 -DE/DX = 0.0 ! ! D94 D(20,17,18,15) 179.0937 -DE/DX = 0.0 ! ! D95 D(20,17,18,23) 25.4443 -DE/DX = 0.0 ! ! D96 D(18,17,19,16) 0.5275 -DE/DX = 0.0 ! ! D97 D(20,17,19,16) -179.012 -DE/DX = 0.0 ! ! D98 D(4,18,23,10) -38.7942 -DE/DX = 0.0 ! ! D99 D(15,18,23,10) 72.0908 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 4 12:27:00 2015.