Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/82919/Gau-27621.inp" -scrdir="/home/scan-user-1/run/82919/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27622. 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 16-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5744816.cx1b/rwf ---------------------------------------------------------------------- #n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiri calDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 2.04895 1.44139 3.07502 C 2.87654 2.61321 1.15302 C 3.85412 3.72471 1.6766 C 1.71096 -0.85244 1.32746 C 5.69959 3.13736 -0.03251 C 6.27063 4.6625 1.81034 C 5.37558 3.45597 1.43576 C 2.66411 1.34047 2.00501 C 3.06888 -0.07861 1.51842 C 1.63693 -2.19075 2.04405 C 1.89667 -1.97247 3.52145 C 3.34657 -1.52652 3.79252 C 4.049 -0.80907 2.56279 C 5.4022 -0.10537 2.98068 C 5.82244 1.0859 2.17674 C 5.49684 2.3552 2.47641 C 4.76803 2.82151 3.73061 C 3.77408 3.86421 3.20666 H 4.40964 -1.64512 1.93886 C 3.69657 -0.12172 0.10481 S 3.28512 -0.58251 5.39408 C 4.32529 -1.67248 6.3963 C 4.10755 -3.09243 5.93101 S 4.33443 -3.0842 4.14011 H 3.08722 2.36513 0.11403 H 1.87628 3.06993 1.11039 H 3.56539 4.6699 1.19943 H 1.50124 -1.03472 0.26492 H 0.86225 -0.23998 1.66113 H 6.76241 2.89897 -0.15795 H 5.47819 4.00177 -0.66975 H 5.13732 2.29967 -0.43887 H 7.3269 4.43116 1.6263 H 6.20149 4.96201 2.86013 H 6.00981 5.53869 1.20556 H 0.63494 -2.61462 1.90813 H 2.34455 -2.90739 1.61269 H 1.18193 -1.20845 3.85995 H 1.62912 -2.8803 4.07786 H 5.4207 0.16751 4.03681 H 6.20756 -0.84873 2.89612 H 6.30902 0.85974 1.23179 H 5.47142 3.28015 4.43382 H 4.24816 2.02467 4.25981 H 2.76455 3.7284 3.60521 H 4.08285 4.86884 3.51991 H 3.05576 0.36232 -0.64088 H 3.8348 -1.1591 -0.22595 H 4.67147 0.34542 0.04078 H 5.37265 -1.36873 6.28847 H 4.05836 -1.56316 7.45178 H 4.82976 -3.7716 6.39356 H 3.10305 -3.45391 6.17611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2384 estimate D2E/DX2 ! ! R2 R(2,3) 1.5701 estimate D2E/DX2 ! ! R3 R(2,8) 1.5462 estimate D2E/DX2 ! ! R4 R(2,25) 1.0888 estimate D2E/DX2 ! ! R5 R(2,26) 1.1004 estimate D2E/DX2 ! ! R6 R(3,7) 1.5637 estimate D2E/DX2 ! ! R7 R(3,18) 1.5385 estimate D2E/DX2 ! ! R8 R(3,27) 1.0975 estimate D2E/DX2 ! ! R9 R(4,9) 1.5746 estimate D2E/DX2 ! ! R10 R(4,10) 1.5199 estimate D2E/DX2 ! ! R11 R(4,28) 1.0983 estimate D2E/DX2 ! ! R12 R(4,29) 1.0985 estimate D2E/DX2 ! ! R13 R(5,7) 1.537 estimate D2E/DX2 ! ! R14 R(5,30) 1.0964 estimate D2E/DX2 ! ! R15 R(5,31) 1.0965 estimate D2E/DX2 ! ! R16 R(5,32) 1.0877 estimate D2E/DX2 ! ! R17 R(6,7) 1.5483 estimate D2E/DX2 ! ! R18 R(6,33) 1.0969 estimate D2E/DX2 ! ! R19 R(6,34) 1.0939 estimate D2E/DX2 ! ! R20 R(6,35) 1.0961 estimate D2E/DX2 ! ! R21 R(7,16) 1.5197 estimate D2E/DX2 ! ! R22 R(8,9) 1.5538 estimate D2E/DX2 ! ! R23 R(9,13) 1.6078 estimate D2E/DX2 ! ! R24 R(9,20) 1.5473 estimate D2E/DX2 ! ! R25 R(10,11) 1.5159 estimate D2E/DX2 ! ! R26 R(10,36) 1.0964 estimate D2E/DX2 ! ! R27 R(10,37) 1.0956 estimate D2E/DX2 ! ! R28 R(11,12) 1.541 estimate D2E/DX2 ! ! R29 R(11,38) 1.0996 estimate D2E/DX2 ! ! R30 R(11,39) 1.0979 estimate D2E/DX2 ! ! R31 R(12,13) 1.5876 estimate D2E/DX2 ! ! R32 R(12,21) 1.8601 estimate D2E/DX2 ! ! R33 R(12,24) 1.877 estimate D2E/DX2 ! ! R34 R(13,14) 1.5814 estimate D2E/DX2 ! ! R35 R(13,19) 1.1038 estimate D2E/DX2 ! ! R36 R(14,15) 1.4973 estimate D2E/DX2 ! ! R37 R(14,40) 1.091 estimate D2E/DX2 ! ! R38 R(14,41) 1.0992 estimate D2E/DX2 ! ! R39 R(15,16) 1.3442 estimate D2E/DX2 ! ! R40 R(15,42) 1.0867 estimate D2E/DX2 ! ! R41 R(16,17) 1.5237 estimate D2E/DX2 ! ! R42 R(17,18) 1.5329 estimate D2E/DX2 ! ! R43 R(17,43) 1.0953 estimate D2E/DX2 ! ! R44 R(17,44) 1.0887 estimate D2E/DX2 ! ! R45 R(18,45) 1.0938 estimate D2E/DX2 ! ! R46 R(18,46) 1.0967 estimate D2E/DX2 ! ! R47 R(20,47) 1.0959 estimate D2E/DX2 ! ! R48 R(20,48) 1.0976 estimate D2E/DX2 ! ! R49 R(20,49) 1.0829 estimate D2E/DX2 ! ! R50 R(21,22) 1.8095 estimate D2E/DX2 ! ! R51 R(22,23) 1.51 estimate D2E/DX2 ! ! R52 R(22,50) 1.0958 estimate D2E/DX2 ! ! R53 R(22,51) 1.0942 estimate D2E/DX2 ! ! R54 R(23,24) 1.8052 estimate D2E/DX2 ! ! R55 R(23,52) 1.094 estimate D2E/DX2 ! ! R56 R(23,53) 1.0953 estimate D2E/DX2 ! ! A1 A(3,2,8) 118.9791 estimate D2E/DX2 ! ! A2 A(3,2,25) 111.0414 estimate D2E/DX2 ! ! A3 A(3,2,26) 106.5621 estimate D2E/DX2 ! ! A4 A(8,2,25) 111.3981 estimate D2E/DX2 ! ! A5 A(8,2,26) 103.774 estimate D2E/DX2 ! ! A6 A(25,2,26) 103.5026 estimate D2E/DX2 ! ! A7 A(2,3,7) 115.6445 estimate D2E/DX2 ! ! A8 A(2,3,18) 111.3115 estimate D2E/DX2 ! ! A9 A(2,3,27) 107.5114 estimate D2E/DX2 ! ! A10 A(7,3,18) 102.6728 estimate D2E/DX2 ! ! A11 A(7,3,27) 109.6963 estimate D2E/DX2 ! ! A12 A(18,3,27) 109.9152 estimate D2E/DX2 ! ! A13 A(9,4,10) 114.6814 estimate D2E/DX2 ! ! A14 A(9,4,28) 111.3204 estimate D2E/DX2 ! ! A15 A(9,4,29) 110.8213 estimate D2E/DX2 ! ! A16 A(10,4,28) 107.4993 estimate D2E/DX2 ! ! A17 A(10,4,29) 108.0643 estimate D2E/DX2 ! ! A18 A(28,4,29) 103.8196 estimate D2E/DX2 ! ! A19 A(7,5,30) 111.0211 estimate D2E/DX2 ! ! A20 A(7,5,31) 110.4381 estimate D2E/DX2 ! ! A21 A(7,5,32) 114.0531 estimate D2E/DX2 ! ! A22 A(30,5,31) 107.4962 estimate D2E/DX2 ! ! A23 A(30,5,32) 106.9124 estimate D2E/DX2 ! ! A24 A(31,5,32) 106.5979 estimate D2E/DX2 ! ! A25 A(7,6,33) 110.5946 estimate D2E/DX2 ! ! A26 A(7,6,34) 114.1432 estimate D2E/DX2 ! ! A27 A(7,6,35) 110.6019 estimate D2E/DX2 ! ! A28 A(33,6,34) 106.239 estimate D2E/DX2 ! ! A29 A(33,6,35) 107.7677 estimate D2E/DX2 ! ! A30 A(34,6,35) 107.1936 estimate D2E/DX2 ! ! A31 A(3,7,5) 112.8228 estimate D2E/DX2 ! ! A32 A(3,7,6) 113.0353 estimate D2E/DX2 ! ! A33 A(3,7,16) 95.5468 estimate D2E/DX2 ! ! A34 A(5,7,6) 105.7114 estimate D2E/DX2 ! ! A35 A(5,7,16) 119.1569 estimate D2E/DX2 ! ! A36 A(6,7,16) 110.6506 estimate D2E/DX2 ! ! A37 A(1,8,2) 118.507 estimate D2E/DX2 ! ! A38 A(1,8,9) 118.3212 estimate D2E/DX2 ! ! A39 A(2,8,9) 122.915 estimate D2E/DX2 ! ! A40 A(4,9,8) 105.1983 estimate D2E/DX2 ! ! A41 A(4,9,13) 112.4102 estimate D2E/DX2 ! ! A42 A(4,9,20) 103.0241 estimate D2E/DX2 ! ! A43 A(8,9,13) 111.7351 estimate D2E/DX2 ! ! A44 A(8,9,20) 114.659 estimate D2E/DX2 ! ! A45 A(13,9,20) 109.4809 estimate D2E/DX2 ! ! A46 A(4,10,11) 108.9277 estimate D2E/DX2 ! ! A47 A(4,10,36) 109.055 estimate D2E/DX2 ! ! A48 A(4,10,37) 111.0308 estimate D2E/DX2 ! ! A49 A(11,10,36) 109.4561 estimate D2E/DX2 ! ! A50 A(11,10,37) 111.546 estimate D2E/DX2 ! ! A51 A(36,10,37) 106.772 estimate D2E/DX2 ! ! A52 A(10,11,12) 111.9837 estimate D2E/DX2 ! ! A53 A(10,11,38) 106.7801 estimate D2E/DX2 ! ! A54 A(10,11,39) 109.4583 estimate D2E/DX2 ! ! A55 A(12,11,38) 110.8764 estimate D2E/DX2 ! ! A56 A(12,11,39) 112.2994 estimate D2E/DX2 ! ! A57 A(38,11,39) 105.0771 estimate D2E/DX2 ! ! A58 A(11,12,13) 114.2572 estimate D2E/DX2 ! ! A59 A(11,12,21) 105.5006 estimate D2E/DX2 ! ! A60 A(11,12,24) 106.715 estimate D2E/DX2 ! ! A61 A(13,12,21) 116.8853 estimate D2E/DX2 ! ! A62 A(13,12,24) 106.5958 estimate D2E/DX2 ! ! A63 A(21,12,24) 106.2073 estimate D2E/DX2 ! ! A64 A(9,13,12) 116.0244 estimate D2E/DX2 ! ! A65 A(9,13,14) 119.4138 estimate D2E/DX2 ! ! A66 A(9,13,19) 100.1442 estimate D2E/DX2 ! ! A67 A(12,13,14) 112.0245 estimate D2E/DX2 ! ! A68 A(12,13,19) 103.8935 estimate D2E/DX2 ! ! A69 A(14,13,19) 101.9369 estimate D2E/DX2 ! ! A70 A(13,14,15) 116.8906 estimate D2E/DX2 ! ! A71 A(13,14,40) 112.4338 estimate D2E/DX2 ! ! A72 A(13,14,41) 107.7984 estimate D2E/DX2 ! ! A73 A(15,14,40) 108.4216 estimate D2E/DX2 ! ! A74 A(15,14,41) 106.9231 estimate D2E/DX2 ! ! A75 A(40,14,41) 103.3672 estimate D2E/DX2 ! ! A76 A(14,15,16) 124.3029 estimate D2E/DX2 ! ! A77 A(14,15,42) 115.2761 estimate D2E/DX2 ! ! A78 A(16,15,42) 119.9234 estimate D2E/DX2 ! ! A79 A(7,16,15) 123.4114 estimate D2E/DX2 ! ! A80 A(7,16,17) 107.6877 estimate D2E/DX2 ! ! A81 A(15,16,17) 126.0396 estimate D2E/DX2 ! ! A82 A(16,17,18) 103.7081 estimate D2E/DX2 ! ! A83 A(16,17,43) 110.4543 estimate D2E/DX2 ! ! A84 A(16,17,44) 113.861 estimate D2E/DX2 ! ! A85 A(18,17,43) 110.5508 estimate D2E/DX2 ! ! A86 A(18,17,44) 110.7559 estimate D2E/DX2 ! ! A87 A(43,17,44) 107.5215 estimate D2E/DX2 ! ! A88 A(3,18,17) 104.1537 estimate D2E/DX2 ! ! A89 A(3,18,45) 113.5236 estimate D2E/DX2 ! ! A90 A(3,18,46) 110.639 estimate D2E/DX2 ! ! A91 A(17,18,45) 112.9207 estimate D2E/DX2 ! ! A92 A(17,18,46) 110.0555 estimate D2E/DX2 ! ! A93 A(45,18,46) 105.6353 estimate D2E/DX2 ! ! A94 A(9,20,47) 111.8472 estimate D2E/DX2 ! ! A95 A(9,20,48) 110.6551 estimate D2E/DX2 ! ! A96 A(9,20,49) 114.0288 estimate D2E/DX2 ! ! A97 A(47,20,48) 106.6216 estimate D2E/DX2 ! ! A98 A(47,20,49) 107.1961 estimate D2E/DX2 ! ! A99 A(48,20,49) 106.0522 estimate D2E/DX2 ! ! A100 A(12,21,22) 98.7538 estimate D2E/DX2 ! ! A101 A(21,22,23) 108.2321 estimate D2E/DX2 ! ! A102 A(21,22,50) 109.1436 estimate D2E/DX2 ! ! A103 A(21,22,51) 109.5027 estimate D2E/DX2 ! ! A104 A(23,22,50) 111.6015 estimate D2E/DX2 ! ! A105 A(23,22,51) 110.8553 estimate D2E/DX2 ! ! A106 A(50,22,51) 107.4809 estimate D2E/DX2 ! ! A107 A(22,23,24) 106.456 estimate D2E/DX2 ! ! A108 A(22,23,52) 110.9966 estimate D2E/DX2 ! ! A109 A(22,23,53) 111.9391 estimate D2E/DX2 ! ! A110 A(24,23,52) 109.8352 estimate D2E/DX2 ! ! A111 A(24,23,53) 109.8008 estimate D2E/DX2 ! ! A112 A(52,23,53) 107.8137 estimate D2E/DX2 ! ! A113 A(12,24,23) 96.9702 estimate D2E/DX2 ! ! D1 D(8,2,3,7) 80.3201 estimate D2E/DX2 ! ! D2 D(8,2,3,18) -36.3275 estimate D2E/DX2 ! ! D3 D(8,2,3,27) -156.7576 estimate D2E/DX2 ! ! D4 D(25,2,3,7) -50.9733 estimate D2E/DX2 ! ! D5 D(25,2,3,18) -167.6208 estimate D2E/DX2 ! ! D6 D(25,2,3,27) 71.949 estimate D2E/DX2 ! ! D7 D(26,2,3,7) -163.0225 estimate D2E/DX2 ! ! D8 D(26,2,3,18) 80.33 estimate D2E/DX2 ! ! D9 D(26,2,3,27) -40.1002 estimate D2E/DX2 ! ! D10 D(3,2,8,1) 69.6153 estimate D2E/DX2 ! ! D11 D(3,2,8,9) -116.3095 estimate D2E/DX2 ! ! D12 D(25,2,8,1) -159.2495 estimate D2E/DX2 ! ! D13 D(25,2,8,9) 14.8257 estimate D2E/DX2 ! ! D14 D(26,2,8,1) -48.5013 estimate D2E/DX2 ! ! D15 D(26,2,8,9) 125.5739 estimate D2E/DX2 ! ! D16 D(2,3,7,5) 52.8388 estimate D2E/DX2 ! ! D17 D(2,3,7,6) 172.7188 estimate D2E/DX2 ! ! D18 D(2,3,7,16) -72.0469 estimate D2E/DX2 ! ! D19 D(18,3,7,5) 174.2493 estimate D2E/DX2 ! ! D20 D(18,3,7,6) -65.8707 estimate D2E/DX2 ! ! D21 D(18,3,7,16) 49.3636 estimate D2E/DX2 ! ! D22 D(27,3,7,5) -68.9219 estimate D2E/DX2 ! ! D23 D(27,3,7,6) 50.9582 estimate D2E/DX2 ! ! D24 D(27,3,7,16) 166.1925 estimate D2E/DX2 ! ! D25 D(2,3,18,17) 86.6551 estimate D2E/DX2 ! ! D26 D(2,3,18,45) -36.5631 estimate D2E/DX2 ! ! D27 D(2,3,18,46) -155.1218 estimate D2E/DX2 ! ! D28 D(7,3,18,17) -37.6691 estimate D2E/DX2 ! ! D29 D(7,3,18,45) -160.8872 estimate D2E/DX2 ! ! D30 D(7,3,18,46) 80.554 estimate D2E/DX2 ! ! D31 D(27,3,18,17) -154.3415 estimate D2E/DX2 ! ! D32 D(27,3,18,45) 82.4403 estimate D2E/DX2 ! ! D33 D(27,3,18,46) -36.1184 estimate D2E/DX2 ! ! D34 D(10,4,9,8) -127.5466 estimate D2E/DX2 ! ! D35 D(10,4,9,13) -5.736 estimate D2E/DX2 ! ! D36 D(10,4,9,20) 112.0162 estimate D2E/DX2 ! ! D37 D(28,4,9,8) 110.1366 estimate D2E/DX2 ! ! D38 D(28,4,9,13) -128.0527 estimate D2E/DX2 ! ! D39 D(28,4,9,20) -10.3005 estimate D2E/DX2 ! ! D40 D(29,4,9,8) -4.8719 estimate D2E/DX2 ! ! D41 D(29,4,9,13) 116.9387 estimate D2E/DX2 ! ! D42 D(29,4,9,20) -125.3091 estimate D2E/DX2 ! ! D43 D(9,4,10,11) 56.6759 estimate D2E/DX2 ! ! D44 D(9,4,10,36) 176.0809 estimate D2E/DX2 ! ! D45 D(9,4,10,37) -66.5397 estimate D2E/DX2 ! ! D46 D(28,4,10,11) -178.9603 estimate D2E/DX2 ! ! D47 D(28,4,10,36) -59.5553 estimate D2E/DX2 ! ! D48 D(28,4,10,37) 57.824 estimate D2E/DX2 ! ! D49 D(29,4,10,11) -67.4742 estimate D2E/DX2 ! ! D50 D(29,4,10,36) 51.9308 estimate D2E/DX2 ! ! D51 D(29,4,10,37) 169.3102 estimate D2E/DX2 ! ! D52 D(30,5,7,3) -176.808 estimate D2E/DX2 ! ! D53 D(30,5,7,6) 59.1782 estimate D2E/DX2 ! ! D54 D(30,5,7,16) -66.023 estimate D2E/DX2 ! ! D55 D(31,5,7,3) 64.0537 estimate D2E/DX2 ! ! D56 D(31,5,7,6) -59.9601 estimate D2E/DX2 ! ! D57 D(31,5,7,16) 174.8387 estimate D2E/DX2 ! ! D58 D(32,5,7,3) -55.9569 estimate D2E/DX2 ! ! D59 D(32,5,7,6) -179.9707 estimate D2E/DX2 ! ! D60 D(32,5,7,16) 54.8281 estimate D2E/DX2 ! ! D61 D(33,6,7,3) 179.9948 estimate D2E/DX2 ! ! D62 D(33,6,7,5) -56.1249 estimate D2E/DX2 ! ! D63 D(33,6,7,16) 74.1819 estimate D2E/DX2 ! ! D64 D(34,6,7,3) 60.2722 estimate D2E/DX2 ! ! D65 D(34,6,7,5) -175.8476 estimate D2E/DX2 ! ! D66 D(34,6,7,16) -45.5407 estimate D2E/DX2 ! ! D67 D(35,6,7,3) -60.6961 estimate D2E/DX2 ! ! D68 D(35,6,7,5) 63.1841 estimate D2E/DX2 ! ! D69 D(35,6,7,16) -166.509 estimate D2E/DX2 ! ! D70 D(3,7,16,15) 117.1465 estimate D2E/DX2 ! ! D71 D(3,7,16,17) -44.6891 estimate D2E/DX2 ! ! D72 D(5,7,16,15) -2.882 estimate D2E/DX2 ! ! D73 D(5,7,16,17) -164.7176 estimate D2E/DX2 ! ! D74 D(6,7,16,15) -125.677 estimate D2E/DX2 ! ! D75 D(6,7,16,17) 72.4874 estimate D2E/DX2 ! ! D76 D(1,8,9,4) 61.3013 estimate D2E/DX2 ! ! D77 D(1,8,9,13) -60.9469 estimate D2E/DX2 ! ! D78 D(1,8,9,20) 173.739 estimate D2E/DX2 ! ! D79 D(2,8,9,4) -112.7843 estimate D2E/DX2 ! ! D80 D(2,8,9,13) 124.9674 estimate D2E/DX2 ! ! D81 D(2,8,9,20) -0.3467 estimate D2E/DX2 ! ! D82 D(4,9,13,12) -35.4184 estimate D2E/DX2 ! ! D83 D(4,9,13,14) -174.3868 estimate D2E/DX2 ! ! D84 D(4,9,13,19) 75.6091 estimate D2E/DX2 ! ! D85 D(8,9,13,12) 82.595 estimate D2E/DX2 ! ! D86 D(8,9,13,14) -56.3733 estimate D2E/DX2 ! ! D87 D(8,9,13,19) -166.3775 estimate D2E/DX2 ! ! D88 D(20,9,13,12) -149.2751 estimate D2E/DX2 ! ! D89 D(20,9,13,14) 71.7565 estimate D2E/DX2 ! ! D90 D(20,9,13,19) -38.2476 estimate D2E/DX2 ! ! D91 D(4,9,20,47) 59.8938 estimate D2E/DX2 ! ! D92 D(4,9,20,48) -58.8238 estimate D2E/DX2 ! ! D93 D(4,9,20,49) -178.2704 estimate D2E/DX2 ! ! D94 D(8,9,20,47) -53.8266 estimate D2E/DX2 ! ! D95 D(8,9,20,48) -172.5443 estimate D2E/DX2 ! ! D96 D(8,9,20,49) 68.0092 estimate D2E/DX2 ! ! D97 D(13,9,20,47) 179.6881 estimate D2E/DX2 ! ! D98 D(13,9,20,48) 60.9705 estimate D2E/DX2 ! ! D99 D(13,9,20,49) -58.4761 estimate D2E/DX2 ! ! D100 D(4,10,11,12) -67.2543 estimate D2E/DX2 ! ! D101 D(4,10,11,38) 54.2872 estimate D2E/DX2 ! ! D102 D(4,10,11,39) 167.5331 estimate D2E/DX2 ! ! D103 D(36,10,11,12) 173.5905 estimate D2E/DX2 ! ! D104 D(36,10,11,38) -64.868 estimate D2E/DX2 ! ! D105 D(36,10,11,39) 48.3779 estimate D2E/DX2 ! ! D106 D(37,10,11,12) 55.653 estimate D2E/DX2 ! ! D107 D(37,10,11,38) 177.1945 estimate D2E/DX2 ! ! D108 D(37,10,11,39) -69.5596 estimate D2E/DX2 ! ! D109 D(10,11,12,13) 24.7357 estimate D2E/DX2 ! ! D110 D(10,11,12,21) 154.5045 estimate D2E/DX2 ! ! D111 D(10,11,12,24) -92.8076 estimate D2E/DX2 ! ! D112 D(38,11,12,13) -94.4195 estimate D2E/DX2 ! ! D113 D(38,11,12,21) 35.3492 estimate D2E/DX2 ! ! D114 D(38,11,12,24) 148.0371 estimate D2E/DX2 ! ! D115 D(39,11,12,13) 148.3666 estimate D2E/DX2 ! ! D116 D(39,11,12,21) -81.8646 estimate D2E/DX2 ! ! D117 D(39,11,12,24) 30.8233 estimate D2E/DX2 ! ! D118 D(11,12,13,9) 25.9558 estimate D2E/DX2 ! ! D119 D(11,12,13,14) 167.8678 estimate D2E/DX2 ! ! D120 D(11,12,13,19) -82.8693 estimate D2E/DX2 ! ! D121 D(21,12,13,9) -97.9009 estimate D2E/DX2 ! ! D122 D(21,12,13,14) 44.0112 estimate D2E/DX2 ! ! D123 D(21,12,13,19) 153.274 estimate D2E/DX2 ! ! D124 D(24,12,13,9) 143.5674 estimate D2E/DX2 ! ! D125 D(24,12,13,14) -74.5206 estimate D2E/DX2 ! ! D126 D(24,12,13,19) 34.7423 estimate D2E/DX2 ! ! D127 D(11,12,21,22) 116.3882 estimate D2E/DX2 ! ! D128 D(13,12,21,22) -115.3966 estimate D2E/DX2 ! ! D129 D(24,12,21,22) 3.3446 estimate D2E/DX2 ! ! D130 D(11,12,24,23) -91.2078 estimate D2E/DX2 ! ! D131 D(13,12,24,23) 146.3055 estimate D2E/DX2 ! ! D132 D(21,12,24,23) 20.9942 estimate D2E/DX2 ! ! D133 D(9,13,14,15) -11.5188 estimate D2E/DX2 ! ! D134 D(9,13,14,40) 114.83 estimate D2E/DX2 ! ! D135 D(9,13,14,41) -131.8893 estimate D2E/DX2 ! ! D136 D(12,13,14,15) -151.9984 estimate D2E/DX2 ! ! D137 D(12,13,14,40) -25.6496 estimate D2E/DX2 ! ! D138 D(12,13,14,41) 87.6311 estimate D2E/DX2 ! ! D139 D(19,13,14,15) 97.4981 estimate D2E/DX2 ! ! D140 D(19,13,14,40) -136.1531 estimate D2E/DX2 ! ! D141 D(19,13,14,41) -22.8724 estimate D2E/DX2 ! ! D142 D(13,14,15,16) 91.3161 estimate D2E/DX2 ! ! D143 D(13,14,15,42) -80.5536 estimate D2E/DX2 ! ! D144 D(40,14,15,16) -36.9929 estimate D2E/DX2 ! ! D145 D(40,14,15,42) 151.1374 estimate D2E/DX2 ! ! D146 D(41,14,15,16) -147.8508 estimate D2E/DX2 ! ! D147 D(41,14,15,42) 40.2796 estimate D2E/DX2 ! ! D148 D(14,15,16,7) -152.4279 estimate D2E/DX2 ! ! D149 D(14,15,16,17) 6.0226 estimate D2E/DX2 ! ! D150 D(42,15,16,7) 19.0868 estimate D2E/DX2 ! ! D151 D(42,15,16,17) 177.5373 estimate D2E/DX2 ! ! D152 D(7,16,17,18) 23.2321 estimate D2E/DX2 ! ! D153 D(7,16,17,43) -95.2329 estimate D2E/DX2 ! ! D154 D(7,16,17,44) 143.6806 estimate D2E/DX2 ! ! D155 D(15,16,17,18) -137.995 estimate D2E/DX2 ! ! D156 D(15,16,17,43) 103.54 estimate D2E/DX2 ! ! D157 D(15,16,17,44) -17.5465 estimate D2E/DX2 ! ! D158 D(16,17,18,3) 9.4628 estimate D2E/DX2 ! ! D159 D(16,17,18,45) 133.0731 estimate D2E/DX2 ! ! D160 D(16,17,18,46) -109.1601 estimate D2E/DX2 ! ! D161 D(43,17,18,3) 127.8612 estimate D2E/DX2 ! ! D162 D(43,17,18,45) -108.5285 estimate D2E/DX2 ! ! D163 D(43,17,18,46) 9.2383 estimate D2E/DX2 ! ! D164 D(44,17,18,3) -113.0659 estimate D2E/DX2 ! ! D165 D(44,17,18,45) 10.5443 estimate D2E/DX2 ! ! D166 D(44,17,18,46) 128.3111 estimate D2E/DX2 ! ! D167 D(12,21,22,23) -33.2114 estimate D2E/DX2 ! ! D168 D(12,21,22,50) 88.433 estimate D2E/DX2 ! ! D169 D(12,21,22,51) -154.1625 estimate D2E/DX2 ! ! D170 D(21,22,23,24) 51.3757 estimate D2E/DX2 ! ! D171 D(21,22,23,52) 170.87 estimate D2E/DX2 ! ! D172 D(21,22,23,53) -68.6092 estimate D2E/DX2 ! ! D173 D(50,22,23,24) -68.7423 estimate D2E/DX2 ! ! D174 D(50,22,23,52) 50.752 estimate D2E/DX2 ! ! D175 D(50,22,23,53) 171.2728 estimate D2E/DX2 ! ! D176 D(51,22,23,24) 171.4839 estimate D2E/DX2 ! ! D177 D(51,22,23,52) -69.0219 estimate D2E/DX2 ! ! D178 D(51,22,23,53) 51.499 estimate D2E/DX2 ! ! D179 D(22,23,24,12) -44.2565 estimate D2E/DX2 ! ! D180 D(52,23,24,12) -164.5035 estimate D2E/DX2 ! ! D181 D(53,23,24,12) 77.103 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 318 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.402189 0.612495 1.986896 2 6 0 2.472517 1.321347 1.005355 3 6 0 3.402518 0.058608 0.929068 4 6 0 -0.847311 2.786074 0.522599 5 6 0 4.079602 0.502412 -1.523765 6 6 0 4.673374 -1.668804 -0.533064 7 6 0 3.611063 -0.542980 -0.499101 8 6 0 0.938950 1.123998 0.995039 9 6 0 0.026526 1.658302 -0.143557 10 6 0 -2.345339 2.633470 0.316012 11 6 0 -2.778004 1.277501 0.837518 12 6 0 -2.203561 0.124234 -0.007793 13 6 0 -0.869286 0.488572 -0.787117 14 6 0 -0.160926 -0.794083 -1.382094 15 6 0 1.325442 -0.729745 -1.551254 16 6 0 2.211593 -1.122817 -0.620033 17 6 0 1.880727 -1.812386 0.697787 18 6 0 2.804160 -1.124483 1.709589 19 1 0 -1.225788 0.996578 -1.699896 20 6 0 0.773310 2.414390 -1.268186 21 16 0 -2.137211 -1.343274 1.133234 22 6 0 -3.310569 -2.416695 0.269848 23 6 0 -4.368445 -1.546081 -0.365049 24 16 0 -3.491373 -0.283282 -1.311067 25 1 0 2.780538 2.077769 0.285370 26 1 0 2.668900 1.797260 1.977914 27 1 0 4.373332 0.337060 1.358516 28 1 0 -0.562909 3.781126 0.154919 29 1 0 -0.656300 2.841074 1.602988 30 1 0 4.161999 0.062611 -2.524733 31 1 0 5.068745 0.889191 -1.251194 32 1 0 3.421914 1.364387 -1.610050 33 1 0 4.787285 -2.061209 -1.550972 34 1 0 4.435415 -2.527764 0.101057 35 1 0 5.649249 -1.288148 -0.210165 36 1 0 -2.865599 3.421844 0.872717 37 1 0 -2.611959 2.762675 -0.738782 38 1 0 -2.429530 1.211733 1.878384 39 1 0 -3.873517 1.242384 0.900372 40 1 0 -0.405748 -1.700400 -0.826334 41 1 0 -0.588334 -0.982855 -2.377095 42 1 0 1.669064 -0.208741 -2.440814 43 1 0 2.106232 -2.882464 0.637017 44 1 0 0.838658 -1.713501 0.997097 45 1 0 2.285603 -0.825872 2.625213 46 1 0 3.593466 -1.815688 2.028930 47 1 0 1.393383 3.226339 -0.871658 48 1 0 0.060696 2.874882 -1.964459 49 1 0 1.416635 1.785212 -1.870695 50 1 0 -2.772297 -3.008514 -0.479063 51 1 0 -3.757945 -3.116440 0.982204 52 1 0 -5.009297 -2.130887 -1.031473 53 1 0 -5.010099 -1.069695 0.384016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4231033 0.1720706 0.1547540 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2550.6518531925 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2550.5719056136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.56D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26160627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2394 1771. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2944 2891. Error on total polarization charges = 0.01143 SCF Done: E(RB3LYP) = -1651.86417151 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.87307 -88.86934 -19.13723 -10.27688 -10.25593 Alpha occ. eigenvalues -- -10.22015 -10.21702 -10.21468 -10.21405 -10.19681 Alpha occ. eigenvalues -- -10.19383 -10.18950 -10.18222 -10.18165 -10.18159 Alpha occ. eigenvalues -- -10.18121 -10.17748 -10.17614 -10.17403 -10.17174 Alpha occ. eigenvalues -- -10.17107 -10.17011 -10.16837 -7.93473 -7.93052 Alpha occ. eigenvalues -- -5.89978 -5.89634 -5.89566 -5.89208 -5.88923 Alpha occ. eigenvalues -- -5.88505 -1.02920 -0.86620 -0.85883 -0.82807 Alpha occ. eigenvalues -- -0.78532 -0.77855 -0.75848 -0.75190 -0.73255 Alpha occ. eigenvalues -- -0.72655 -0.69970 -0.67568 -0.66824 -0.65542 Alpha occ. eigenvalues -- -0.64531 -0.62150 -0.59372 -0.58631 -0.57864 Alpha occ. eigenvalues -- -0.55112 -0.52649 -0.50040 -0.49216 -0.48941 Alpha occ. eigenvalues -- -0.47724 -0.47312 -0.46798 -0.46026 -0.45247 Alpha occ. eigenvalues -- -0.44780 -0.43827 -0.43251 -0.42107 -0.41487 Alpha occ. eigenvalues -- -0.41194 -0.40894 -0.39575 -0.39191 -0.38676 Alpha occ. eigenvalues -- -0.38569 -0.38236 -0.38089 -0.37245 -0.37081 Alpha occ. eigenvalues -- -0.36141 -0.35980 -0.35589 -0.35229 -0.34332 Alpha occ. eigenvalues -- -0.33881 -0.33419 -0.32466 -0.32098 -0.31822 Alpha occ. eigenvalues -- -0.31536 -0.31074 -0.30320 -0.29751 -0.29063 Alpha occ. eigenvalues -- -0.28702 -0.24061 -0.23146 -0.22446 -0.22078 Alpha virt. eigenvalues -- -0.02579 0.00549 0.01710 0.04493 0.07050 Alpha virt. eigenvalues -- 0.07878 0.08120 0.09468 0.10049 0.10797 Alpha virt. eigenvalues -- 0.11614 0.11960 0.12157 0.12430 0.13030 Alpha virt. eigenvalues -- 0.13291 0.13784 0.14240 0.14541 0.14956 Alpha virt. eigenvalues -- 0.15931 0.16538 0.16717 0.17144 0.17428 Alpha virt. eigenvalues -- 0.17851 0.18199 0.19025 0.19109 0.19697 Alpha virt. eigenvalues -- 0.19962 0.20179 0.20348 0.21194 0.21556 Alpha virt. eigenvalues -- 0.21812 0.22278 0.22518 0.23097 0.23779 Alpha virt. eigenvalues -- 0.23792 0.24296 0.24537 0.25293 0.26144 Alpha virt. eigenvalues -- 0.26993 0.27608 0.28158 0.28581 0.28802 Alpha virt. eigenvalues -- 0.31140 0.32098 0.32295 0.33538 0.35381 Alpha virt. eigenvalues -- 0.35920 0.36572 0.38064 0.38850 0.40558 Alpha virt. eigenvalues -- 0.40738 0.41840 0.42426 0.44942 0.46042 Alpha virt. eigenvalues -- 0.46792 0.48641 0.49782 0.50133 0.51246 Alpha virt. eigenvalues -- 0.51652 0.52661 0.52909 0.54512 0.54895 Alpha virt. eigenvalues -- 0.55978 0.56330 0.56875 0.57606 0.57758 Alpha virt. eigenvalues -- 0.59135 0.59381 0.59943 0.61392 0.61521 Alpha virt. eigenvalues -- 0.62353 0.62934 0.63665 0.64564 0.64828 Alpha virt. eigenvalues -- 0.65161 0.66005 0.66842 0.67524 0.68243 Alpha virt. eigenvalues -- 0.68739 0.69635 0.70089 0.71391 0.72039 Alpha virt. eigenvalues -- 0.72684 0.73145 0.73903 0.74658 0.75446 Alpha virt. eigenvalues -- 0.76314 0.77275 0.78467 0.79723 0.80431 Alpha virt. eigenvalues -- 0.80917 0.81616 0.82327 0.82705 0.83144 Alpha virt. eigenvalues -- 0.83734 0.83887 0.84944 0.85104 0.85466 Alpha virt. eigenvalues -- 0.85625 0.86331 0.86695 0.87375 0.87668 Alpha virt. eigenvalues -- 0.87923 0.88704 0.88865 0.89245 0.89667 Alpha virt. eigenvalues -- 0.90326 0.90735 0.91215 0.91445 0.91787 Alpha virt. eigenvalues -- 0.92762 0.93327 0.93605 0.94051 0.94369 Alpha virt. eigenvalues -- 0.95031 0.95423 0.96525 0.97007 0.97373 Alpha virt. eigenvalues -- 0.97845 0.98467 0.98897 0.99278 0.99627 Alpha virt. eigenvalues -- 1.00844 1.01163 1.02140 1.02769 1.04903 Alpha virt. eigenvalues -- 1.06299 1.06749 1.07340 1.08147 1.09906 Alpha virt. eigenvalues -- 1.10793 1.11402 1.13293 1.15318 1.15466 Alpha virt. eigenvalues -- 1.16603 1.17216 1.20042 1.21306 1.22639 Alpha virt. eigenvalues -- 1.23704 1.25062 1.27076 1.29686 1.32271 Alpha virt. eigenvalues -- 1.35160 1.37183 1.38671 1.39783 1.41149 Alpha virt. eigenvalues -- 1.42802 1.43878 1.44354 1.45485 1.45913 Alpha virt. eigenvalues -- 1.47740 1.49511 1.49842 1.52132 1.53021 Alpha virt. eigenvalues -- 1.55127 1.55705 1.58821 1.59659 1.59907 Alpha virt. eigenvalues -- 1.61401 1.63480 1.63804 1.64771 1.68174 Alpha virt. eigenvalues -- 1.68808 1.69610 1.71806 1.71984 1.72821 Alpha virt. eigenvalues -- 1.73758 1.74446 1.75254 1.77030 1.77397 Alpha virt. eigenvalues -- 1.79042 1.79200 1.80103 1.81667 1.82259 Alpha virt. eigenvalues -- 1.83230 1.83475 1.83879 1.85114 1.86211 Alpha virt. eigenvalues -- 1.87179 1.88432 1.88841 1.89974 1.90312 Alpha virt. eigenvalues -- 1.90979 1.91322 1.91531 1.92722 1.93790 Alpha virt. eigenvalues -- 1.94459 1.96105 1.97246 1.98451 1.98572 Alpha virt. eigenvalues -- 1.99003 1.99613 1.99902 2.01991 2.02344 Alpha virt. eigenvalues -- 2.04105 2.04903 2.05568 2.05825 2.06674 Alpha virt. eigenvalues -- 2.06873 2.07728 2.08235 2.09038 2.09911 Alpha virt. eigenvalues -- 2.10605 2.11483 2.12269 2.13474 2.13542 Alpha virt. eigenvalues -- 2.14056 2.14699 2.15344 2.16303 2.16701 Alpha virt. eigenvalues -- 2.16989 2.18806 2.19650 2.19941 2.20746 Alpha virt. eigenvalues -- 2.21475 2.23788 2.24557 2.25310 2.25913 Alpha virt. eigenvalues -- 2.26963 2.27290 2.28200 2.29461 2.30135 Alpha virt. eigenvalues -- 2.30424 2.30681 2.32808 2.33723 2.34009 Alpha virt. eigenvalues -- 2.35473 2.37158 2.37749 2.38385 2.39646 Alpha virt. eigenvalues -- 2.40013 2.41767 2.43170 2.43910 2.44311 Alpha virt. eigenvalues -- 2.45309 2.45996 2.46981 2.47991 2.48910 Alpha virt. eigenvalues -- 2.50347 2.50804 2.51472 2.52147 2.52647 Alpha virt. eigenvalues -- 2.53878 2.54398 2.56018 2.56202 2.57414 Alpha virt. eigenvalues -- 2.60189 2.60639 2.61381 2.62011 2.62631 Alpha virt. eigenvalues -- 2.64657 2.64983 2.66092 2.67721 2.68541 Alpha virt. eigenvalues -- 2.69070 2.69570 2.70511 2.71678 2.72661 Alpha virt. eigenvalues -- 2.73167 2.73722 2.74624 2.75779 2.76696 Alpha virt. eigenvalues -- 2.77074 2.78489 2.79805 2.80498 2.80782 Alpha virt. eigenvalues -- 2.81405 2.81942 2.83418 2.83739 2.84917 Alpha virt. eigenvalues -- 2.86273 2.86563 2.87505 2.88445 2.89168 Alpha virt. eigenvalues -- 2.89649 2.90283 2.91135 2.92551 2.94432 Alpha virt. eigenvalues -- 2.95756 2.96641 2.97419 2.98816 3.01843 Alpha virt. eigenvalues -- 3.02772 3.05814 3.06942 3.09381 3.12765 Alpha virt. eigenvalues -- 3.20366 3.23385 3.23805 3.25143 3.26146 Alpha virt. eigenvalues -- 3.29008 3.30955 3.31841 3.32261 3.34822 Alpha virt. eigenvalues -- 3.35874 3.37428 3.40132 3.43200 3.43426 Alpha virt. eigenvalues -- 3.44808 3.45295 3.45649 3.47120 3.47326 Alpha virt. eigenvalues -- 3.47670 3.48892 3.49266 3.50914 3.52292 Alpha virt. eigenvalues -- 3.52897 3.54276 3.55712 3.57863 3.58876 Alpha virt. eigenvalues -- 3.93685 4.00850 4.12073 4.20025 4.25306 Alpha virt. eigenvalues -- 4.36588 4.37102 4.39031 4.45200 4.47588 Alpha virt. eigenvalues -- 4.50578 4.56219 4.57895 4.60720 4.63177 Alpha virt. eigenvalues -- 4.64968 4.68631 4.71995 4.75585 4.83769 Alpha virt. eigenvalues -- 4.86326 4.89205 4.95757 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.498132 2 C -0.235696 3 C -0.065307 4 C -0.190590 5 C -0.328696 6 C -0.315135 7 C 0.016884 8 C 0.431796 9 C -0.002013 10 C -0.198355 11 C -0.148129 12 C -0.283657 13 C -0.033478 14 C -0.221999 15 C -0.176298 16 C 0.117895 17 C -0.243049 18 C -0.197683 19 H 0.124623 20 C -0.343786 21 S 0.097646 22 C -0.340340 23 C -0.334978 24 S 0.068892 25 H 0.107350 26 H 0.127739 27 H 0.087607 28 H 0.101670 29 H 0.110029 30 H 0.104128 31 H 0.103304 32 H 0.103679 33 H 0.106526 34 H 0.105345 35 H 0.100111 36 H 0.100613 37 H 0.100635 38 H 0.120982 39 H 0.110422 40 H 0.124325 41 H 0.106959 42 H 0.087640 43 H 0.103074 44 H 0.139423 45 H 0.108945 46 H 0.092993 47 H 0.112848 48 H 0.110682 49 H 0.111334 50 H 0.150724 51 H 0.151913 52 H 0.155799 53 H 0.152783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.498132 2 C -0.000607 3 C 0.022300 4 C 0.021110 5 C -0.017586 6 C -0.003152 7 C 0.016884 8 C 0.431796 9 C -0.002013 10 C 0.002893 11 C 0.083276 12 C -0.283657 13 C 0.091145 14 C 0.009284 15 C -0.088658 16 C 0.117895 17 C -0.000552 18 C 0.004255 20 C -0.008921 21 S 0.097646 22 C -0.037703 23 C -0.026395 24 S 0.068892 Electronic spatial extent (au): = 7831.9075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6806 Y= 0.9139 Z= -1.7808 Tot= 2.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.0147 YY= -144.2893 ZZ= -163.8408 XY= 8.4541 XZ= -1.3348 YZ= 0.4887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7002 YY= 5.4257 ZZ= -14.1259 XY= 8.4541 XZ= -1.3348 YZ= 0.4887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.9965 YYY= -2.8996 ZZZ= -6.9323 XYY= -24.4861 XXY= -33.6648 XXZ= 19.9911 XZZ= 10.5715 YZZ= 5.0943 YYZ= 8.7591 XYZ= -5.1554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6686.2619 YYYY= -2249.2057 ZZZZ= -1390.7252 XXXY= 213.8400 XXXZ= -16.4223 YYYX= 73.4885 YYYZ= 1.4577 ZZZX= -4.2613 ZZZY= 2.9733 XXYY= -1447.5735 XXZZ= -1424.9362 YYZZ= -608.9453 XXYZ= 28.9443 YYXZ= 6.1585 ZZXY= 2.8524 N-N= 2.550571905614D+03 E-N=-8.976505982500D+03 KE= 1.640906063434D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 0.012533247 -0.004204352 -0.016743165 2 6 -0.006065656 0.001532985 -0.002811348 3 6 -0.005716296 0.010667397 0.001761815 4 6 -0.012060031 -0.002980611 -0.002583278 5 6 0.002593845 -0.004946196 0.000625183 6 6 -0.002483163 0.007049485 0.002732046 7 6 0.004422116 0.001027114 -0.002101473 8 6 -0.001618665 0.005321389 0.012522054 9 6 -0.001663044 0.004250260 -0.002759781 10 6 -0.001805348 -0.001229495 -0.000980617 11 6 -0.013369219 0.000239742 -0.003901431 12 6 -0.002048800 -0.005268615 0.001745844 13 6 0.000156354 -0.009794112 -0.006622276 14 6 0.012960103 -0.002982755 0.004686676 15 6 -0.008233100 0.005233138 0.000018793 16 6 0.001064289 -0.015825226 -0.006891908 17 6 0.003748191 -0.003283630 0.002349781 18 6 -0.006915903 0.012057496 0.005450934 19 1 -0.006109928 0.000854319 0.003368672 20 6 0.006888633 0.000581102 -0.000895351 21 16 -0.005700410 0.013396128 0.001658779 22 6 0.008966316 0.003734967 0.007958705 23 6 -0.003220149 -0.005879640 0.004793725 24 16 0.011093495 -0.002149484 -0.011890974 25 1 0.005015994 -0.001380784 0.000509507 26 1 0.002298344 0.000247620 0.004717135 27 1 -0.001197589 -0.002041923 -0.003327178 28 1 0.005934175 0.003836731 0.000207903 29 1 0.003986515 -0.000842563 0.003487359 30 1 -0.000514749 0.000559193 0.000517287 31 1 0.000472797 0.000849140 0.002492298 32 1 -0.001420583 -0.002322284 0.001198353 33 1 -0.002301281 -0.001788369 -0.001335358 34 1 -0.001597253 -0.001127334 -0.000521020 35 1 0.000367476 0.000243835 -0.000369283 36 1 0.000637794 -0.000583069 -0.000814902 37 1 0.001162230 -0.001461659 0.000346020 38 1 0.004691287 0.001753210 -0.000468041 39 1 0.006815942 0.003005143 0.003162899 40 1 -0.008919839 -0.000868436 0.001225130 41 1 -0.005579476 -0.002966801 0.000012124 42 1 -0.000910262 0.003494223 -0.002098397 43 1 0.001487943 -0.001645801 0.001230687 44 1 0.002571161 -0.003291037 -0.000458575 45 1 0.001285251 -0.002935190 -0.002935282 46 1 -0.000599124 -0.000218494 -0.003682447 47 1 -0.000940572 -0.000777250 0.002758000 48 1 -0.002338090 0.000132498 0.003246483 49 1 0.003594414 0.002723574 0.001582764 50 1 0.000108627 -0.003545247 0.000030663 51 1 -0.003058497 0.002411977 -0.000397365 52 1 0.001593072 -0.001067049 -0.003252942 53 1 -0.000062581 0.002204735 0.001444774 ------------------------------------------------------------------- Cartesian Forces: Max 0.016743165 RMS 0.004855158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021034149 RMS 0.002976466 Search for a local minimum. Step number 1 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00240 0.00277 0.00295 Eigenvalues --- 0.00311 0.00341 0.00380 0.00474 0.00760 Eigenvalues --- 0.00922 0.00984 0.01192 0.01380 0.01572 Eigenvalues --- 0.01742 0.02126 0.02279 0.02663 0.02773 Eigenvalues --- 0.03119 0.03615 0.03800 0.03855 0.04096 Eigenvalues --- 0.04168 0.04215 0.04278 0.04338 0.04616 Eigenvalues --- 0.04711 0.04730 0.04850 0.04945 0.05009 Eigenvalues --- 0.05026 0.05100 0.05104 0.05128 0.05263 Eigenvalues --- 0.05396 0.05412 0.05464 0.05482 0.05562 Eigenvalues --- 0.05748 0.05874 0.06002 0.06009 0.06425 Eigenvalues --- 0.06459 0.06607 0.07006 0.07375 0.07581 Eigenvalues --- 0.07821 0.07937 0.07979 0.08339 0.08411 Eigenvalues --- 0.08801 0.09183 0.09525 0.09769 0.09915 Eigenvalues --- 0.10078 0.10222 0.10378 0.10551 0.10803 Eigenvalues --- 0.10900 0.11020 0.11280 0.12035 0.12432 Eigenvalues --- 0.13104 0.13947 0.14471 0.15896 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.18165 Eigenvalues --- 0.18468 0.18859 0.19119 0.20206 0.20559 Eigenvalues --- 0.21093 0.21752 0.21937 0.22939 0.23825 Eigenvalues --- 0.24444 0.24778 0.24862 0.24890 0.24972 Eigenvalues --- 0.25427 0.25776 0.26447 0.26805 0.27136 Eigenvalues --- 0.27615 0.27661 0.27799 0.27882 0.28788 Eigenvalues --- 0.29072 0.29219 0.29456 0.29529 0.30088 Eigenvalues --- 0.32122 0.33268 0.33635 0.33724 0.33766 Eigenvalues --- 0.33846 0.33874 0.33918 0.33952 0.33963 Eigenvalues --- 0.34032 0.34050 0.34073 0.34080 0.34082 Eigenvalues --- 0.34114 0.34140 0.34147 0.34172 0.34203 Eigenvalues --- 0.34211 0.34333 0.34356 0.34370 0.34375 Eigenvalues --- 0.34701 0.34955 0.34963 0.35085 0.35201 Eigenvalues --- 0.35642 0.53827 0.87691 RFO step: Lambda=-2.01945586D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09015024 RMS(Int)= 0.00159993 Iteration 2 RMS(Cart)= 0.00416195 RMS(Int)= 0.00038130 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00038128 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34016 -0.02103 0.00000 -0.02345 -0.02345 2.31671 R2 2.96707 -0.00686 0.00000 -0.02419 -0.02393 2.94314 R3 2.92198 -0.00356 0.00000 -0.01353 -0.01315 2.90883 R4 2.05749 0.00080 0.00000 0.00215 0.00215 2.05964 R5 2.07950 -0.00217 0.00000 -0.00608 -0.00608 2.07342 R6 2.95491 0.00093 0.00000 0.00291 0.00278 2.95769 R7 2.90732 0.00121 0.00000 0.00944 0.00958 2.91690 R8 2.07392 0.00000 0.00000 0.00001 0.00001 2.07393 R9 2.97548 0.00277 0.00000 0.01132 0.01139 2.98687 R10 2.87217 0.00395 0.00000 0.01598 0.01566 2.88783 R11 2.07543 -0.00197 0.00000 -0.00549 -0.00549 2.06994 R12 2.07591 -0.00249 0.00000 -0.00695 -0.00695 2.06896 R13 2.90447 -0.00317 0.00000 -0.01030 -0.01030 2.89418 R14 2.07195 -0.00069 0.00000 -0.00190 -0.00190 2.07005 R15 2.07207 -0.00087 0.00000 -0.00241 -0.00241 2.06966 R16 2.05538 0.00207 0.00000 0.00559 0.00559 2.06097 R17 2.92581 0.00006 0.00000 0.00019 0.00019 2.92599 R18 2.07276 -0.00162 0.00000 -0.00450 -0.00450 2.06826 R19 2.06711 -0.00071 0.00000 -0.00194 -0.00194 2.06517 R20 2.07138 0.00031 0.00000 0.00087 0.00087 2.07225 R21 2.87173 0.00323 0.00000 0.00824 0.00795 2.87969 R22 2.93632 -0.00233 0.00000 -0.01053 -0.00995 2.92637 R23 3.03824 -0.00670 0.00000 -0.03394 -0.03321 3.00503 R24 2.92398 -0.00326 0.00000 -0.01092 -0.01092 2.91306 R25 2.86455 0.00457 0.00000 0.01709 0.01683 2.88139 R26 2.07192 -0.00026 0.00000 -0.00072 -0.00072 2.07121 R27 2.07041 0.00157 0.00000 0.00435 0.00435 2.07476 R28 2.91199 0.00137 0.00000 0.00397 0.00383 2.91582 R29 2.07798 -0.00198 0.00000 -0.00554 -0.00554 2.07244 R30 2.07468 -0.00254 0.00000 -0.00707 -0.00707 2.06761 R31 3.00007 -0.00932 0.00000 -0.03990 -0.03965 2.96042 R32 3.51506 0.00874 0.00000 0.03383 0.03427 3.54932 R33 3.54698 0.00434 0.00000 0.01335 0.01380 3.56078 R34 2.98850 -0.00714 0.00000 -0.02786 -0.02790 2.96060 R35 2.08584 -0.00455 0.00000 -0.01288 -0.01288 2.07296 R36 2.82957 0.00423 0.00000 0.01324 0.01292 2.84249 R37 2.06164 0.00082 0.00000 0.00222 0.00222 2.06386 R38 2.07727 -0.00208 0.00000 -0.00582 -0.00582 2.07145 R39 2.54022 -0.00595 0.00000 -0.00887 -0.00946 2.53076 R40 2.05350 0.00069 0.00000 0.00185 0.00185 2.05535 R41 2.87935 0.00032 0.00000 -0.00170 -0.00195 2.87741 R42 2.89670 0.01223 0.00000 0.04347 0.04325 2.93995 R43 2.06976 0.00106 0.00000 0.00291 0.00291 2.07267 R44 2.05735 0.00096 0.00000 0.00259 0.00259 2.05994 R45 2.06702 -0.00189 0.00000 -0.00519 -0.00519 2.06183 R46 2.07246 -0.00142 0.00000 -0.00394 -0.00394 2.06852 R47 2.07094 -0.00167 0.00000 -0.00462 -0.00462 2.06633 R48 2.07411 -0.00140 0.00000 -0.00389 -0.00389 2.07022 R49 2.04645 0.00432 0.00000 0.01146 0.01146 2.05791 R50 3.41953 0.00761 0.00000 0.03165 0.03136 3.45090 R51 2.85353 0.00754 0.00000 0.02508 0.02471 2.87823 R52 2.07083 -0.00088 0.00000 -0.00242 -0.00242 2.06840 R53 2.06771 0.00060 0.00000 0.00165 0.00165 2.06936 R54 3.41140 0.00780 0.00000 0.02901 0.02869 3.44009 R55 2.06734 0.00034 0.00000 0.00094 0.00094 2.06828 R56 2.06989 -0.00035 0.00000 -0.00098 -0.00098 2.06891 A1 2.07658 -0.00113 0.00000 -0.01997 -0.01870 2.05788 A2 1.93804 0.00012 0.00000 -0.00256 -0.00292 1.93511 A3 1.85986 -0.00232 0.00000 -0.01331 -0.01400 1.84586 A4 1.94426 -0.00032 0.00000 -0.00036 -0.00129 1.94298 A5 1.81120 0.00133 0.00000 0.00476 0.00425 1.81545 A6 1.80646 0.00292 0.00000 0.04080 0.04099 1.84745 A7 2.01838 -0.00412 0.00000 -0.03303 -0.03322 1.98516 A8 1.94275 0.00019 0.00000 -0.00575 -0.00597 1.93678 A9 1.87643 -0.00005 0.00000 -0.00249 -0.00243 1.87400 A10 1.79198 0.00101 0.00000 -0.00276 -0.00311 1.78887 A11 1.91456 0.00204 0.00000 0.01940 0.01923 1.93379 A12 1.91838 0.00120 0.00000 0.02811 0.02790 1.94628 A13 2.00157 -0.00078 0.00000 -0.00083 -0.00101 2.00056 A14 1.94291 -0.00389 0.00000 -0.03376 -0.03367 1.90924 A15 1.93420 -0.00084 0.00000 -0.01618 -0.01648 1.91772 A16 1.87622 0.00376 0.00000 0.04151 0.04152 1.91773 A17 1.88608 0.00017 0.00000 -0.01406 -0.01411 1.87197 A18 1.81199 0.00204 0.00000 0.02782 0.02753 1.83952 A19 1.93768 0.00010 0.00000 -0.00014 -0.00016 1.93753 A20 1.92751 -0.00268 0.00000 -0.01522 -0.01527 1.91224 A21 1.99060 -0.00197 0.00000 -0.00986 -0.00989 1.98071 A22 1.87616 0.00099 0.00000 0.00334 0.00331 1.87947 A23 1.86597 0.00113 0.00000 0.00695 0.00696 1.87293 A24 1.86048 0.00279 0.00000 0.01682 0.01677 1.87725 A25 1.93024 -0.00345 0.00000 -0.02053 -0.02058 1.90966 A26 1.99217 -0.00185 0.00000 -0.00938 -0.00942 1.98275 A27 1.93037 0.00126 0.00000 0.00748 0.00751 1.93787 A28 1.85422 0.00282 0.00000 0.01488 0.01477 1.86899 A29 1.88090 0.00084 0.00000 0.00290 0.00292 1.88382 A30 1.87088 0.00067 0.00000 0.00612 0.00615 1.87703 A31 1.96913 0.00197 0.00000 0.01703 0.01713 1.98626 A32 1.97284 -0.00543 0.00000 -0.03806 -0.03800 1.93484 A33 1.66761 0.00235 0.00000 0.01064 0.01089 1.67850 A34 1.84501 0.00363 0.00000 0.02272 0.02298 1.86799 A35 2.07968 -0.00613 0.00000 -0.04593 -0.04592 2.03376 A36 1.93122 0.00281 0.00000 0.02824 0.02852 1.95974 A37 2.06834 -0.00017 0.00000 -0.00321 -0.00330 2.06504 A38 2.06509 -0.00670 0.00000 -0.02727 -0.02736 2.03773 A39 2.14527 0.00676 0.00000 0.02770 0.02744 2.17271 A40 1.83606 -0.00192 0.00000 -0.00071 -0.00171 1.83434 A41 1.96193 -0.00273 0.00000 -0.01980 -0.01950 1.94243 A42 1.79811 0.00567 0.00000 0.04774 0.04771 1.84582 A43 1.95015 0.00262 0.00000 -0.00274 -0.00229 1.94786 A44 2.00118 -0.00019 0.00000 0.00737 0.00682 2.00800 A45 1.91080 -0.00334 0.00000 -0.02779 -0.02771 1.88309 A46 1.90115 -0.00038 0.00000 -0.01331 -0.01332 1.88783 A47 1.90337 0.00039 0.00000 0.00276 0.00289 1.90626 A48 1.93785 0.00039 0.00000 0.00919 0.00903 1.94688 A49 1.91037 0.00148 0.00000 0.00951 0.00963 1.92000 A50 1.94684 -0.00146 0.00000 -0.00502 -0.00508 1.94176 A51 1.86352 -0.00035 0.00000 -0.00247 -0.00249 1.86103 A52 1.95448 -0.00230 0.00000 -0.00534 -0.00580 1.94868 A53 1.86366 0.00283 0.00000 0.01170 0.01173 1.87539 A54 1.91041 0.00447 0.00000 0.04420 0.04399 1.95440 A55 1.93516 -0.00176 0.00000 -0.02256 -0.02257 1.91259 A56 1.95999 -0.00395 0.00000 -0.04315 -0.04279 1.91721 A57 1.83394 0.00132 0.00000 0.01976 0.01836 1.85231 A58 1.99416 -0.00078 0.00000 -0.01407 -0.01323 1.98094 A59 1.84133 0.00233 0.00000 0.02626 0.02515 1.86648 A60 1.86253 0.00506 0.00000 0.05483 0.05392 1.91645 A61 2.04003 -0.00405 0.00000 -0.03173 -0.03197 2.00806 A62 1.86045 -0.00463 0.00000 -0.04224 -0.04214 1.81831 A63 1.85367 0.00323 0.00000 0.01751 0.01597 1.86963 A64 2.02501 0.00639 0.00000 0.02090 0.01920 2.04421 A65 2.08416 0.00022 0.00000 -0.01946 -0.01927 2.06489 A66 1.74785 -0.00119 0.00000 0.01254 0.01247 1.76031 A67 1.95520 -0.00852 0.00000 -0.04344 -0.04397 1.91123 A68 1.81328 0.00076 0.00000 0.00612 0.00663 1.81991 A69 1.77913 0.00337 0.00000 0.04331 0.04357 1.82270 A70 2.04013 -0.00303 0.00000 -0.02550 -0.02550 2.01463 A71 1.96234 -0.00509 0.00000 -0.05376 -0.05438 1.90796 A72 1.88144 -0.00351 0.00000 -0.01709 -0.01671 1.86472 A73 1.89231 0.00400 0.00000 0.01850 0.01635 1.90866 A74 1.86616 0.00620 0.00000 0.05926 0.05880 1.92496 A75 1.80410 0.00258 0.00000 0.03129 0.02990 1.83400 A76 2.16949 -0.00127 0.00000 0.00194 0.00122 2.17072 A77 2.01195 0.00459 0.00000 0.02210 0.02239 2.03434 A78 2.09306 -0.00319 0.00000 -0.02152 -0.02128 2.07178 A79 2.15394 0.00308 0.00000 0.01375 0.01411 2.16805 A80 1.87950 -0.00126 0.00000 -0.00810 -0.00824 1.87126 A81 2.19981 -0.00147 0.00000 0.00123 0.00076 2.20056 A82 1.81005 0.00077 0.00000 0.00230 0.00225 1.81230 A83 1.92779 -0.00009 0.00000 -0.00120 -0.00132 1.92647 A84 1.98725 -0.00331 0.00000 -0.02970 -0.02968 1.95757 A85 1.92948 0.00039 0.00000 0.01578 0.01573 1.94520 A86 1.93306 0.00310 0.00000 0.02211 0.02209 1.95514 A87 1.87660 -0.00072 0.00000 -0.00754 -0.00801 1.86860 A88 1.81783 -0.00242 0.00000 -0.00703 -0.00684 1.81098 A89 1.98136 0.00002 0.00000 -0.01511 -0.01538 1.96598 A90 1.93102 -0.00137 0.00000 -0.01431 -0.01430 1.91671 A91 1.97084 -0.00022 0.00000 -0.00898 -0.00934 1.96150 A92 1.92083 0.00317 0.00000 0.02727 0.02719 1.94802 A93 1.84368 0.00092 0.00000 0.01862 0.01853 1.86222 A94 1.95210 -0.00230 0.00000 -0.01375 -0.01390 1.93821 A95 1.93130 -0.00431 0.00000 -0.02527 -0.02543 1.90586 A96 1.99018 -0.00103 0.00000 -0.00331 -0.00331 1.98686 A97 1.86090 0.00271 0.00000 0.01035 0.01005 1.87095 A98 1.87093 0.00231 0.00000 0.01522 0.01523 1.88616 A99 1.85096 0.00330 0.00000 0.02028 0.02026 1.87121 A100 1.72358 -0.00208 0.00000 -0.01171 -0.01072 1.71286 A101 1.88901 -0.00042 0.00000 -0.00528 -0.00554 1.88347 A102 1.90492 0.00253 0.00000 0.02175 0.02172 1.92664 A103 1.91118 -0.00229 0.00000 -0.02265 -0.02240 1.88879 A104 1.94781 -0.00390 0.00000 -0.01972 -0.01953 1.92828 A105 1.93479 0.00305 0.00000 0.01439 0.01435 1.94914 A106 1.87590 0.00103 0.00000 0.01144 0.01153 1.88743 A107 1.85801 0.00129 0.00000 0.00903 0.00860 1.86661 A108 1.93726 0.00083 0.00000 0.01134 0.01131 1.94856 A109 1.95371 -0.00169 0.00000 -0.01638 -0.01609 1.93762 A110 1.91699 -0.00256 0.00000 -0.02511 -0.02483 1.89215 A111 1.91639 0.00101 0.00000 0.01113 0.01121 1.92760 A112 1.88170 0.00106 0.00000 0.00932 0.00934 1.89104 A113 1.69245 -0.00293 0.00000 -0.01878 -0.01791 1.67454 D1 1.40185 -0.00151 0.00000 -0.03570 -0.03573 1.36612 D2 -0.63403 -0.00017 0.00000 -0.00552 -0.00594 -0.63997 D3 -2.73594 -0.00172 0.00000 -0.03501 -0.03509 -2.77103 D4 -0.88965 -0.00002 0.00000 -0.01246 -0.01264 -0.90229 D5 -2.92554 0.00132 0.00000 0.01771 0.01716 -2.90838 D6 1.25575 -0.00023 0.00000 -0.01177 -0.01199 1.24375 D7 -2.84528 -0.00227 0.00000 -0.05197 -0.05175 -2.89703 D8 1.40202 -0.00092 0.00000 -0.02179 -0.02196 1.38007 D9 -0.69988 -0.00248 0.00000 -0.05128 -0.05111 -0.75099 D10 1.21502 -0.00109 0.00000 -0.02711 -0.02729 1.18772 D11 -2.02998 -0.00277 0.00000 -0.06080 -0.06158 -2.09156 D12 -2.77943 -0.00239 0.00000 -0.05144 -0.05126 -2.83069 D13 0.25876 -0.00407 0.00000 -0.08513 -0.08555 0.17321 D14 -0.84651 0.00151 0.00000 -0.00224 -0.00223 -0.84874 D15 2.19168 -0.00017 0.00000 -0.03593 -0.03652 2.15516 D16 0.92221 -0.00275 0.00000 -0.00576 -0.00610 0.91611 D17 3.01451 -0.00052 0.00000 0.00868 0.00828 3.02279 D18 -1.25745 0.00219 0.00000 0.03435 0.03391 -1.22354 D19 3.04122 -0.00410 0.00000 -0.03321 -0.03314 3.00808 D20 -1.14966 -0.00187 0.00000 -0.01877 -0.01876 -1.16842 D21 0.86156 0.00084 0.00000 0.00690 0.00687 0.86843 D22 -1.20291 -0.00133 0.00000 0.00601 0.00608 -1.19683 D23 0.88939 0.00090 0.00000 0.02044 0.02046 0.90985 D24 2.90061 0.00361 0.00000 0.04612 0.04609 2.94670 D25 1.51242 -0.00298 0.00000 -0.03694 -0.03689 1.47553 D26 -0.63815 -0.00107 0.00000 -0.01214 -0.01219 -0.65033 D27 -2.70739 -0.00129 0.00000 -0.01584 -0.01581 -2.72320 D28 -0.65745 0.00123 0.00000 0.00755 0.00765 -0.64980 D29 -2.80801 0.00314 0.00000 0.03235 0.03235 -2.77566 D30 1.40593 0.00292 0.00000 0.02865 0.02872 1.43466 D31 -2.69377 -0.00215 0.00000 -0.02548 -0.02552 -2.71929 D32 1.43885 -0.00024 0.00000 -0.00068 -0.00082 1.43804 D33 -0.63039 -0.00046 0.00000 -0.00438 -0.00444 -0.63483 D34 -2.22611 0.00025 0.00000 0.04236 0.04200 -2.18411 D35 -0.10011 0.00064 0.00000 0.02715 0.02718 -0.07294 D36 1.95505 -0.00127 0.00000 0.01286 0.01249 1.96754 D37 1.92225 -0.00110 0.00000 0.01434 0.01424 1.93649 D38 -2.23494 -0.00071 0.00000 -0.00088 -0.00058 -2.23553 D39 -0.17978 -0.00263 0.00000 -0.01516 -0.01527 -0.19505 D40 -0.08503 -0.00076 0.00000 0.01026 0.01004 -0.07499 D41 2.04097 -0.00037 0.00000 -0.00496 -0.00479 2.03618 D42 -2.18706 -0.00229 0.00000 -0.01924 -0.01947 -2.20653 D43 0.98918 -0.00125 0.00000 -0.00947 -0.00969 0.97950 D44 3.07319 0.00054 0.00000 -0.00418 -0.00421 3.06898 D45 -1.16134 0.00059 0.00000 -0.00012 -0.00011 -1.16145 D46 -3.12345 -0.00395 0.00000 -0.02196 -0.02218 3.13756 D47 -1.03944 -0.00216 0.00000 -0.01667 -0.01671 -1.05615 D48 1.00922 -0.00212 0.00000 -0.01260 -0.01261 0.99661 D49 -1.17765 0.00026 0.00000 0.02319 0.02301 -1.15464 D50 0.90636 0.00206 0.00000 0.02848 0.02848 0.93484 D51 2.95502 0.00210 0.00000 0.03255 0.03258 2.98760 D52 -3.08588 -0.00140 0.00000 -0.00902 -0.00881 -3.09469 D53 1.03286 0.00164 0.00000 0.01214 0.01189 1.04475 D54 -1.15232 -0.00086 0.00000 -0.01247 -0.01240 -1.16472 D55 1.11795 -0.00096 0.00000 -0.00324 -0.00304 1.11491 D56 -1.04650 0.00207 0.00000 0.01792 0.01767 -1.02883 D57 3.05151 -0.00043 0.00000 -0.00669 -0.00662 3.04489 D58 -0.97663 -0.00125 0.00000 -0.00708 -0.00689 -0.98353 D59 -3.14108 0.00179 0.00000 0.01408 0.01381 -3.12727 D60 0.95693 -0.00071 0.00000 -0.01053 -0.01048 0.94645 D61 3.14150 0.00001 0.00000 -0.00272 -0.00276 3.13874 D62 -0.97956 0.00163 0.00000 0.01079 0.01050 -0.96907 D63 1.29472 -0.00157 0.00000 -0.01150 -0.01106 1.28366 D64 1.05195 0.00016 0.00000 -0.00052 -0.00064 1.05131 D65 -3.06912 0.00178 0.00000 0.01298 0.01262 -3.05650 D66 -0.79484 -0.00142 0.00000 -0.00931 -0.00893 -0.80377 D67 -1.05935 -0.00034 0.00000 -0.00748 -0.00756 -1.06690 D68 1.10277 0.00128 0.00000 0.00603 0.00570 1.10847 D69 -2.90613 -0.00192 0.00000 -0.01626 -0.01585 -2.92198 D70 2.04459 0.00069 0.00000 0.00988 0.00961 2.05421 D71 -0.77997 0.00003 0.00000 -0.01081 -0.01102 -0.79099 D72 -0.05030 -0.00070 0.00000 0.00154 0.00120 -0.04910 D73 -2.87486 -0.00137 0.00000 -0.01916 -0.01943 -2.89429 D74 -2.19348 -0.00338 0.00000 -0.01880 -0.01872 -2.21220 D75 1.26514 -0.00404 0.00000 -0.03949 -0.03935 1.22579 D76 1.06991 -0.00193 0.00000 0.01603 0.01619 1.08610 D77 -1.06372 0.00112 0.00000 0.04220 0.04222 -1.02150 D78 3.03232 0.00363 0.00000 0.07655 0.07639 3.10870 D79 -1.96846 -0.00062 0.00000 0.04832 0.04870 -1.91976 D80 2.18109 0.00243 0.00000 0.07449 0.07473 2.25583 D81 -0.00605 0.00494 0.00000 0.10884 0.10890 0.10284 D82 -0.61817 -0.00255 0.00000 -0.05573 -0.05606 -0.67423 D83 -3.04362 0.00345 0.00000 0.02005 0.02032 -3.02330 D84 1.31963 0.00006 0.00000 -0.03318 -0.03291 1.28672 D85 1.44155 -0.00504 0.00000 -0.07178 -0.07255 1.36900 D86 -0.98390 0.00096 0.00000 0.00400 0.00383 -0.98007 D87 -2.90383 -0.00243 0.00000 -0.04923 -0.04940 -2.95323 D88 -2.60534 -0.00590 0.00000 -0.08594 -0.08651 -2.69186 D89 1.25239 0.00009 0.00000 -0.01016 -0.01013 1.24225 D90 -0.66755 -0.00329 0.00000 -0.06339 -0.06336 -0.73091 D91 1.04534 0.00037 0.00000 0.00477 0.00498 1.05033 D92 -1.02667 0.00131 0.00000 0.01745 0.01750 -1.00917 D93 -3.11141 0.00088 0.00000 0.01184 0.01196 -3.09944 D94 -0.93945 -0.00069 0.00000 -0.02653 -0.02624 -0.96569 D95 -3.01147 0.00025 0.00000 -0.01385 -0.01372 -3.02519 D96 1.18698 -0.00018 0.00000 -0.01946 -0.01926 1.16772 D97 3.13615 -0.00130 0.00000 -0.00545 -0.00569 3.13046 D98 1.06414 -0.00036 0.00000 0.00723 0.00683 1.07096 D99 -1.02060 -0.00079 0.00000 0.00163 0.00129 -1.01931 D100 -1.17381 0.00034 0.00000 -0.00738 -0.00725 -1.18106 D101 0.94749 -0.00136 0.00000 -0.03075 -0.03090 0.91659 D102 2.92400 0.00378 0.00000 0.01948 0.02000 2.94401 D103 3.02973 -0.00078 0.00000 -0.00841 -0.00842 3.02131 D104 -1.13216 -0.00248 0.00000 -0.03178 -0.03207 -1.16423 D105 0.84435 0.00266 0.00000 0.01845 0.01883 0.86319 D106 0.97133 -0.00040 0.00000 -0.00833 -0.00832 0.96301 D107 3.09263 -0.00209 0.00000 -0.03169 -0.03197 3.06066 D108 -1.21404 0.00305 0.00000 0.01854 0.01893 -1.19511 D109 0.43172 0.00150 0.00000 0.00094 0.00123 0.43295 D110 2.69661 -0.00252 0.00000 -0.02986 -0.03029 2.66632 D111 -1.61980 0.00431 0.00000 0.02484 0.02578 -1.59402 D112 -1.64793 0.00064 0.00000 0.00491 0.00520 -1.64273 D113 0.61696 -0.00338 0.00000 -0.02590 -0.02632 0.59064 D114 2.58374 0.00345 0.00000 0.02881 0.02975 2.61348 D115 2.58949 0.00266 0.00000 0.02252 0.02246 2.61194 D116 -1.42881 -0.00137 0.00000 -0.00828 -0.00906 -1.43786 D117 0.53797 0.00547 0.00000 0.04642 0.04701 0.58498 D118 0.45301 0.00124 0.00000 0.04122 0.04135 0.49436 D119 2.92985 -0.00136 0.00000 -0.02186 -0.02155 2.90830 D120 -1.44634 -0.00053 0.00000 0.01365 0.01370 -1.43265 D121 -1.70869 0.00221 0.00000 0.04460 0.04511 -1.66358 D122 0.76814 -0.00039 0.00000 -0.01847 -0.01779 0.75035 D123 2.67514 0.00044 0.00000 0.01704 0.01746 2.69259 D124 2.50572 0.00398 0.00000 0.07293 0.07259 2.57832 D125 -1.30063 0.00138 0.00000 0.00986 0.00970 -1.29093 D126 0.60637 0.00221 0.00000 0.04537 0.04494 0.65131 D127 2.03136 0.00499 0.00000 0.06496 0.06501 2.09637 D128 -2.01405 0.00290 0.00000 0.04478 0.04467 -1.96938 D129 0.05837 -0.00308 0.00000 -0.01555 -0.01581 0.04256 D130 -1.59188 -0.00329 0.00000 -0.04522 -0.04602 -1.63790 D131 2.55351 -0.00260 0.00000 -0.03546 -0.03541 2.51811 D132 0.36642 0.00298 0.00000 0.01618 0.01653 0.38295 D133 -0.20104 0.00193 0.00000 0.02465 0.02456 -0.17648 D134 2.00416 0.00022 0.00000 -0.02169 -0.02075 1.98341 D135 -2.30190 -0.00142 0.00000 -0.02241 -0.02193 -2.32383 D136 -2.65287 0.00219 0.00000 0.07357 0.07224 -2.58064 D137 -0.44767 0.00049 0.00000 0.02723 0.02692 -0.42075 D138 1.52945 -0.00116 0.00000 0.02651 0.02575 1.55520 D139 1.70166 0.00282 0.00000 0.06082 0.06048 1.76214 D140 -2.37632 0.00112 0.00000 0.01448 0.01516 -2.36116 D141 -0.39920 -0.00053 0.00000 0.01376 0.01399 -0.38521 D142 1.59377 0.00011 0.00000 0.00857 0.00857 1.60234 D143 -1.40593 -0.00068 0.00000 -0.01028 -0.01048 -1.41640 D144 -0.64565 0.00604 0.00000 0.08763 0.08847 -0.55717 D145 2.63785 0.00526 0.00000 0.06878 0.06942 2.70727 D146 -2.58048 -0.00165 0.00000 0.01537 0.01474 -2.56574 D147 0.70301 -0.00244 0.00000 -0.00348 -0.00431 0.69870 D148 -2.66037 -0.00233 0.00000 -0.04776 -0.04774 -2.70810 D149 0.10511 -0.00126 0.00000 -0.02423 -0.02409 0.08102 D150 0.33313 -0.00091 0.00000 -0.02467 -0.02493 0.30820 D151 3.09861 0.00015 0.00000 -0.00114 -0.00129 3.09732 D152 0.40548 -0.00030 0.00000 0.00883 0.00882 0.41430 D153 -1.66213 -0.00114 0.00000 -0.01035 -0.01024 -1.67237 D154 2.50770 0.00218 0.00000 0.02120 0.02107 2.52877 D155 -2.40847 -0.00205 0.00000 -0.01539 -0.01535 -2.42381 D156 1.80711 -0.00289 0.00000 -0.03456 -0.03441 1.77270 D157 -0.30624 0.00044 0.00000 -0.00301 -0.00310 -0.30935 D158 0.16516 -0.00088 0.00000 -0.00984 -0.00989 0.15526 D159 2.32256 -0.00262 0.00000 -0.03846 -0.03846 2.28411 D160 -1.90520 0.00052 0.00000 -0.00247 -0.00247 -1.90767 D161 2.23160 -0.00037 0.00000 -0.00239 -0.00248 2.22912 D162 -1.89418 -0.00211 0.00000 -0.03101 -0.03105 -1.92523 D163 0.16124 0.00103 0.00000 0.00498 0.00495 0.16618 D164 -1.97337 0.00097 0.00000 0.01248 0.01254 -1.96083 D165 0.18403 -0.00077 0.00000 -0.01613 -0.01602 0.16801 D166 2.23945 0.00236 0.00000 0.01985 0.01997 2.25942 D167 -0.57965 0.00245 0.00000 0.01037 0.01029 -0.56936 D168 1.54345 -0.00104 0.00000 -0.00378 -0.00394 1.53951 D169 -2.69064 0.00036 0.00000 0.00960 0.00937 -2.68128 D170 0.89668 0.00091 0.00000 0.01010 0.00993 0.90661 D171 2.98224 -0.00094 0.00000 -0.00840 -0.00854 2.97371 D172 -1.19746 -0.00017 0.00000 0.00017 0.00011 -1.19734 D173 -1.19978 0.00043 0.00000 -0.00134 -0.00145 -1.20123 D174 0.88579 -0.00142 0.00000 -0.01984 -0.01991 0.86587 D175 2.98927 -0.00065 0.00000 -0.01127 -0.01127 2.97801 D176 2.99296 -0.00034 0.00000 -0.01238 -0.01251 2.98045 D177 -1.20466 -0.00219 0.00000 -0.03089 -0.03098 -1.23564 D178 0.89883 -0.00142 0.00000 -0.02231 -0.02233 0.87650 D179 -0.77242 -0.00204 0.00000 -0.01530 -0.01576 -0.78818 D180 -2.87113 -0.00237 0.00000 -0.02035 -0.02054 -2.89166 D181 1.34570 -0.00273 0.00000 -0.02330 -0.02355 1.32215 Item Value Threshold Converged? Maximum Force 0.021034 0.000450 NO RMS Force 0.002976 0.000300 NO Maximum Displacement 0.496371 0.001800 NO RMS Displacement 0.092303 0.001200 NO Predicted change in Energy=-1.257070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.381754 0.565689 1.888022 2 6 0 2.459337 1.309417 0.997399 3 6 0 3.366046 0.044270 0.943529 4 6 0 -0.832318 2.811173 0.559387 5 6 0 3.998815 0.482641 -1.533904 6 6 0 4.582180 -1.690585 -0.500133 7 6 0 3.539887 -0.545573 -0.495755 8 6 0 0.934722 1.106255 0.936725 9 6 0 0.015424 1.690380 -0.164074 10 6 0 -2.346016 2.653749 0.420616 11 6 0 -2.729822 1.272369 0.939645 12 6 0 -2.186267 0.151060 0.029686 13 6 0 -0.923767 0.573559 -0.796016 14 6 0 -0.251928 -0.700192 -1.413014 15 6 0 1.243726 -0.634991 -1.559090 16 6 0 2.113072 -1.062425 -0.634405 17 6 0 1.762111 -1.771274 0.666689 18 6 0 2.721594 -1.130253 1.710175 19 1 0 -1.333160 1.112188 -1.659498 20 6 0 0.749638 2.400573 -1.318567 21 16 0 -1.958129 -1.368256 1.110123 22 6 0 -3.089487 -2.491289 0.219280 23 6 0 -4.228317 -1.654848 -0.349271 24 16 0 -3.468812 -0.286726 -1.279493 25 1 0 2.789007 2.054579 0.273545 26 1 0 2.628876 1.755721 1.985293 27 1 0 4.338257 0.319404 1.371965 28 1 0 -0.524770 3.795321 0.189671 29 1 0 -0.603327 2.818275 1.629993 30 1 0 4.059753 0.033571 -2.531187 31 1 0 4.997571 0.847732 -1.271810 32 1 0 3.340676 1.349147 -1.607845 33 1 0 4.682882 -2.087018 -1.515309 34 1 0 4.313539 -2.529322 0.146902 35 1 0 5.566367 -1.328105 -0.179994 36 1 0 -2.845236 3.429004 1.013113 37 1 0 -2.672396 2.793392 -0.618324 38 1 0 -2.304023 1.168751 1.944972 39 1 0 -3.812463 1.164711 1.055515 40 1 0 -0.519597 -1.574830 -0.816235 41 1 0 -0.722350 -0.866111 -2.389105 42 1 0 1.624754 -0.103652 -2.428266 43 1 0 1.935037 -2.850261 0.572464 44 1 0 0.714872 -1.637691 0.938184 45 1 0 2.198925 -0.807017 2.611717 46 1 0 3.496426 -1.833735 2.030995 47 1 0 1.404632 3.190364 -0.940608 48 1 0 0.013143 2.877005 -1.974875 49 1 0 1.347784 1.732702 -1.936705 50 1 0 -2.557257 -3.010188 -0.584161 51 1 0 -3.454003 -3.242671 0.927594 52 1 0 -4.851913 -2.235634 -1.036090 53 1 0 -4.866748 -1.265529 0.450397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4219537 0.1799698 0.1604588 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2575.2512898153 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2575.1696243251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.005462 -0.003721 -0.002797 Ang= -0.82 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25544172. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1490 773. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1027 330. Error on total polarization charges = 0.01145 SCF Done: E(RB3LYP) = -1651.87354930 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.000121191 -0.000706129 0.000856833 2 6 -0.005508825 -0.000633149 -0.003845085 3 6 -0.000265713 0.002375220 0.002367285 4 6 -0.003870216 -0.001099714 -0.002900742 5 6 0.000138611 -0.000677480 -0.000977712 6 6 0.000763488 0.000668822 0.001408271 7 6 0.001523481 0.000098829 -0.000761001 8 6 0.000230310 -0.000205430 0.000157283 9 6 0.000861735 0.002720501 -0.000536638 10 6 0.000876988 -0.000463878 0.000194916 11 6 -0.004157476 -0.000775727 -0.000193406 12 6 -0.001821102 -0.001698019 0.000301125 13 6 -0.001002847 -0.001886532 -0.002976068 14 6 0.011005350 0.001902367 -0.002324216 15 6 0.000290618 -0.000881710 0.002365021 16 6 -0.000481296 -0.000896428 -0.001129670 17 6 0.000944290 0.001055808 0.001205198 18 6 -0.001070285 0.004300784 0.003503568 19 1 -0.002949329 -0.000873728 0.000859939 20 6 0.001806617 -0.000580667 -0.001367939 21 16 -0.005858583 -0.001226738 0.003089685 22 6 0.003905824 -0.000414974 0.002249947 23 6 -0.001248538 -0.001950025 0.004160199 24 16 -0.000603927 0.000813924 -0.000485220 25 1 0.001685184 0.000024433 0.000452006 26 1 -0.000148799 -0.001318988 0.001188248 27 1 0.000541823 -0.001070204 -0.001145053 28 1 0.002104408 0.000114305 -0.000046357 29 1 0.001397940 -0.000081484 0.001080231 30 1 -0.000022432 0.000374419 0.000349706 31 1 0.000457439 0.000075973 -0.000356753 32 1 0.000293211 0.000552924 0.000553826 33 1 0.000303164 0.000262338 -0.000302529 34 1 -0.000249095 -0.000634368 -0.000627135 35 1 -0.000295151 -0.000933407 -0.000368736 36 1 0.000362905 -0.000018654 -0.000090791 37 1 -0.000026715 0.000074495 0.000556213 38 1 0.002490001 0.001020584 -0.000334113 39 1 0.001720077 -0.000065181 0.000406278 40 1 -0.001846683 0.000654821 -0.002522216 41 1 -0.000567444 0.001541335 -0.001126170 42 1 0.000248277 0.000932180 0.001240550 43 1 0.000282419 0.000211807 -0.000072496 44 1 0.001200394 0.002430320 -0.000045195 45 1 0.000659259 -0.001649764 -0.001097688 46 1 0.000670114 -0.000935454 -0.000337660 47 1 -0.000502742 -0.000171721 -0.000196266 48 1 -0.000680703 0.000008048 0.000066572 49 1 -0.002539168 -0.000741642 0.000116622 50 1 -0.000152884 -0.000336710 -0.000372287 51 1 -0.001573475 0.000142533 -0.000736126 52 1 0.000604429 0.000054807 -0.001219636 53 1 0.000196263 0.000516328 -0.000234622 ------------------------------------------------------------------- Cartesian Forces: Max 0.011005350 RMS 0.001757725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010980838 RMS 0.001509176 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.38D-03 DEPred=-1.26D-02 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 5.0454D-01 1.4633D+00 Trust test= 7.46D-01 RLast= 4.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00250 0.00277 0.00297 Eigenvalues --- 0.00319 0.00346 0.00387 0.00478 0.00771 Eigenvalues --- 0.00931 0.00972 0.01271 0.01404 0.01586 Eigenvalues --- 0.01727 0.02156 0.02317 0.02696 0.02940 Eigenvalues --- 0.03218 0.03633 0.03937 0.03944 0.04117 Eigenvalues --- 0.04201 0.04271 0.04325 0.04447 0.04638 Eigenvalues --- 0.04717 0.04780 0.04856 0.04886 0.05021 Eigenvalues --- 0.05056 0.05103 0.05161 0.05199 0.05204 Eigenvalues --- 0.05442 0.05561 0.05579 0.05600 0.05643 Eigenvalues --- 0.05826 0.05886 0.05899 0.06123 0.06284 Eigenvalues --- 0.06463 0.06597 0.06906 0.07579 0.07700 Eigenvalues --- 0.07799 0.07875 0.07994 0.08191 0.08379 Eigenvalues --- 0.08680 0.09150 0.09363 0.09702 0.09799 Eigenvalues --- 0.09941 0.10193 0.10381 0.10487 0.10847 Eigenvalues --- 0.10901 0.10989 0.11368 0.12001 0.12505 Eigenvalues --- 0.12986 0.13867 0.14572 0.15698 0.15918 Eigenvalues --- 0.15951 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16055 0.18119 Eigenvalues --- 0.18461 0.18776 0.19133 0.20208 0.20388 Eigenvalues --- 0.21203 0.21822 0.21866 0.23160 0.24290 Eigenvalues --- 0.24381 0.24546 0.24748 0.24797 0.25391 Eigenvalues --- 0.25445 0.26404 0.26819 0.27118 0.27410 Eigenvalues --- 0.27608 0.27798 0.27862 0.28709 0.28945 Eigenvalues --- 0.29176 0.29234 0.29427 0.29942 0.31325 Eigenvalues --- 0.32159 0.33226 0.33618 0.33706 0.33754 Eigenvalues --- 0.33832 0.33871 0.33916 0.33950 0.33969 Eigenvalues --- 0.34034 0.34049 0.34075 0.34080 0.34083 Eigenvalues --- 0.34118 0.34146 0.34149 0.34180 0.34206 Eigenvalues --- 0.34209 0.34337 0.34356 0.34367 0.34373 Eigenvalues --- 0.34763 0.34954 0.35033 0.35138 0.35258 Eigenvalues --- 0.36137 0.53793 0.87155 RFO step: Lambda=-4.94166605D-03 EMin= 2.29994897D-03 Quartic linear search produced a step of -0.08807. Iteration 1 RMS(Cart)= 0.07923748 RMS(Int)= 0.00141198 Iteration 2 RMS(Cart)= 0.00254598 RMS(Int)= 0.00011410 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00011409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31671 0.00078 0.00207 -0.00621 -0.00414 2.31257 R2 2.94314 0.00584 0.00211 0.01442 0.01638 2.95951 R3 2.90883 0.00190 0.00116 -0.00116 -0.00013 2.90870 R4 2.05964 -0.00008 -0.00019 0.00044 0.00025 2.05989 R5 2.07342 -0.00039 0.00054 -0.00286 -0.00232 2.07110 R6 2.95769 0.00326 -0.00025 0.01253 0.01232 2.97002 R7 2.91690 0.00141 -0.00084 0.01071 0.00983 2.92674 R8 2.07393 -0.00057 0.00000 -0.00148 -0.00149 2.07244 R9 2.98687 0.00053 -0.00100 0.00553 0.00453 2.99139 R10 2.88783 -0.00019 -0.00138 0.00556 0.00421 2.89204 R11 2.06994 -0.00033 0.00048 -0.00252 -0.00204 2.06790 R12 2.06896 -0.00074 0.00061 -0.00402 -0.00341 2.06555 R13 2.89418 0.00053 0.00091 -0.00148 -0.00058 2.89360 R14 2.07005 -0.00015 0.00017 -0.00096 -0.00079 2.06926 R15 2.06966 0.00019 0.00021 -0.00024 -0.00002 2.06964 R16 2.06097 -0.00079 -0.00049 -0.00029 -0.00079 2.06018 R17 2.92599 -0.00018 -0.00002 -0.00050 -0.00052 2.92547 R18 2.06826 0.00028 0.00040 -0.00063 -0.00023 2.06803 R19 2.06517 -0.00073 0.00017 -0.00247 -0.00230 2.06288 R20 2.07225 -0.00049 -0.00008 -0.00100 -0.00107 2.07118 R21 2.87969 -0.00001 -0.00070 0.00177 0.00106 2.88074 R22 2.92637 0.00116 0.00088 -0.00126 -0.00059 2.92578 R23 3.00503 0.00329 0.00292 -0.00552 -0.00270 3.00234 R24 2.91306 0.00041 0.00096 -0.00201 -0.00105 2.91201 R25 2.88139 -0.00095 -0.00148 0.00186 0.00046 2.88185 R26 2.07121 -0.00032 0.00006 -0.00104 -0.00097 2.07023 R27 2.07476 -0.00027 -0.00038 0.00060 0.00022 2.07498 R28 2.91582 -0.00068 -0.00034 -0.00076 -0.00110 2.91472 R29 2.07244 -0.00083 0.00049 -0.00385 -0.00336 2.06908 R30 2.06761 -0.00013 0.00062 -0.00247 -0.00184 2.06577 R31 2.96042 0.01036 0.00349 0.02464 0.02806 2.98848 R32 3.54932 0.00266 -0.00302 0.01956 0.01653 3.56585 R33 3.56078 0.00014 -0.00122 0.00414 0.00292 3.56370 R34 2.96060 0.01098 0.00246 0.02637 0.02892 2.98952 R35 2.07296 -0.00060 0.00113 -0.00548 -0.00435 2.06861 R36 2.84249 -0.00020 -0.00114 0.00547 0.00445 2.84694 R37 2.06386 -0.00222 -0.00020 -0.00498 -0.00518 2.05868 R38 2.07145 -0.00141 0.00051 -0.00544 -0.00492 2.06653 R39 2.53076 0.00143 0.00083 0.00058 0.00162 2.53238 R40 2.05535 -0.00113 -0.00016 -0.00228 -0.00244 2.05291 R41 2.87741 0.00134 0.00017 0.00232 0.00256 2.87997 R42 2.93995 -0.00065 -0.00381 0.01581 0.01211 2.95206 R43 2.07267 0.00022 -0.00026 0.00144 0.00118 2.07385 R44 2.05994 -0.00244 -0.00023 -0.00537 -0.00560 2.05434 R45 2.06183 -0.00073 0.00046 -0.00345 -0.00299 2.05884 R46 2.06852 -0.00077 0.00035 -0.00318 -0.00284 2.06568 R47 2.06633 0.00034 0.00041 -0.00050 -0.00010 2.06623 R48 2.07022 -0.00010 0.00034 -0.00143 -0.00108 2.06914 R49 2.05791 -0.00263 -0.00101 -0.00307 -0.00408 2.05384 R50 3.45090 0.00270 -0.00276 0.01878 0.01602 3.46692 R51 2.87823 0.00017 -0.00218 0.00897 0.00681 2.88504 R52 2.06840 -0.00015 0.00021 -0.00113 -0.00091 2.06749 R53 2.06936 -0.00037 -0.00015 -0.00046 -0.00060 2.06876 R54 3.44009 0.00202 -0.00253 0.01638 0.01386 3.45394 R55 2.06828 -0.00011 -0.00008 0.00000 -0.00008 2.06820 R56 2.06891 -0.00041 0.00009 -0.00136 -0.00128 2.06763 A1 2.05788 0.00386 0.00165 0.00920 0.01008 2.06796 A2 1.93511 -0.00258 0.00026 -0.01948 -0.01916 1.91595 A3 1.84586 0.00053 0.00123 0.00735 0.00895 1.85481 A4 1.94298 -0.00142 0.00011 -0.01107 -0.01066 1.93231 A5 1.81545 -0.00154 -0.00037 -0.00400 -0.00430 1.81115 A6 1.84745 0.00118 -0.00361 0.02317 0.01956 1.86700 A7 1.98516 -0.00120 0.00293 -0.00716 -0.00449 1.98067 A8 1.93678 0.00259 0.00053 0.02220 0.02278 1.95956 A9 1.87400 -0.00065 0.00021 -0.01659 -0.01643 1.85757 A10 1.78887 -0.00067 0.00027 -0.00412 -0.00382 1.78505 A11 1.93379 0.00046 -0.00169 -0.00284 -0.00455 1.92924 A12 1.94628 -0.00050 -0.00246 0.01020 0.00785 1.95413 A13 2.00056 0.00086 0.00009 -0.00285 -0.00290 1.99766 A14 1.90924 -0.00157 0.00297 -0.02463 -0.02162 1.88762 A15 1.91772 -0.00041 0.00145 -0.00614 -0.00460 1.91312 A16 1.91773 0.00031 -0.00366 0.01404 0.01033 1.92807 A17 1.87197 -0.00011 0.00124 0.00003 0.00124 1.87321 A18 1.83952 0.00099 -0.00242 0.02237 0.01986 1.85938 A19 1.93753 -0.00064 0.00001 -0.00453 -0.00452 1.93301 A20 1.91224 0.00070 0.00134 -0.00052 0.00083 1.91306 A21 1.98071 -0.00033 0.00087 -0.00416 -0.00329 1.97742 A22 1.87947 -0.00021 -0.00029 -0.00144 -0.00173 1.87774 A23 1.87293 0.00046 -0.00061 0.00401 0.00339 1.87632 A24 1.87725 0.00003 -0.00148 0.00713 0.00566 1.88291 A25 1.90966 0.00062 0.00181 -0.00239 -0.00058 1.90908 A26 1.98275 -0.00055 0.00083 -0.00528 -0.00445 1.97830 A27 1.93787 -0.00124 -0.00066 -0.00557 -0.00625 1.93162 A28 1.86899 0.00022 -0.00130 0.00778 0.00649 1.87548 A29 1.88382 0.00014 -0.00026 0.00038 0.00011 1.88393 A30 1.87703 0.00090 -0.00054 0.00588 0.00532 1.88234 A31 1.98626 0.00045 -0.00151 0.01199 0.01051 1.99677 A32 1.93484 0.00044 0.00335 -0.01093 -0.00752 1.92732 A33 1.67850 -0.00061 -0.00096 0.00020 -0.00090 1.67759 A34 1.86799 -0.00058 -0.00202 0.00473 0.00263 1.87062 A35 2.03376 0.00005 0.00404 -0.01335 -0.00927 2.02449 A36 1.95974 0.00034 -0.00251 0.00659 0.00412 1.96386 A37 2.06504 0.00217 0.00029 0.00433 0.00464 2.06968 A38 2.03773 0.00051 0.00241 -0.00899 -0.00652 2.03121 A39 2.17271 -0.00271 -0.00242 0.00468 0.00224 2.17494 A40 1.83434 0.00152 0.00015 0.01693 0.01734 1.85168 A41 1.94243 0.00041 0.00172 -0.00523 -0.00353 1.93890 A42 1.84582 -0.00287 -0.00420 -0.00983 -0.01411 1.83170 A43 1.94786 -0.00068 0.00020 -0.01107 -0.01106 1.93679 A44 2.00800 0.00018 -0.00060 0.00888 0.00834 2.01635 A45 1.88309 0.00132 0.00244 0.00026 0.00275 1.88584 A46 1.88783 0.00059 0.00117 -0.00614 -0.00500 1.88283 A47 1.90626 -0.00026 -0.00025 0.00005 -0.00017 1.90609 A48 1.94688 0.00014 -0.00080 0.00710 0.00629 1.95317 A49 1.92000 -0.00020 -0.00085 0.00213 0.00126 1.92126 A50 1.94176 -0.00039 0.00045 -0.00232 -0.00183 1.93993 A51 1.86103 0.00009 0.00022 -0.00062 -0.00041 1.86062 A52 1.94868 0.00185 0.00051 0.00262 0.00316 1.95184 A53 1.87539 0.00060 -0.00103 0.00727 0.00619 1.88159 A54 1.95440 -0.00022 -0.00387 0.02126 0.01738 1.97178 A55 1.91259 -0.00193 0.00199 -0.02443 -0.02250 1.89009 A56 1.91721 -0.00143 0.00377 -0.02339 -0.01964 1.89757 A57 1.85231 0.00108 -0.00162 0.01702 0.01511 1.86742 A58 1.98094 -0.00101 0.00116 -0.01037 -0.00930 1.97164 A59 1.86648 -0.00377 -0.00221 -0.02269 -0.02468 1.84180 A60 1.91645 0.00049 -0.00475 0.00978 0.00504 1.92148 A61 2.00806 0.00566 0.00282 0.03761 0.04045 2.04852 A62 1.81831 -0.00020 0.00371 -0.01012 -0.00644 1.81187 A63 1.86963 -0.00113 -0.00141 -0.00325 -0.00465 1.86499 A64 2.04421 -0.00207 -0.00169 0.00065 -0.00095 2.04325 A65 2.06489 -0.00335 0.00170 -0.02147 -0.02000 2.04489 A66 1.76031 0.00090 -0.00110 -0.00799 -0.00911 1.75120 A67 1.91123 0.00640 0.00387 0.03074 0.03479 1.94602 A68 1.81991 -0.00231 -0.00058 -0.02674 -0.02768 1.79223 A69 1.82270 -0.00006 -0.00384 0.02107 0.01745 1.84015 A70 2.01463 0.00253 0.00225 -0.00434 -0.00218 2.01245 A71 1.90796 -0.00111 0.00479 -0.02642 -0.02168 1.88627 A72 1.86472 -0.00066 0.00147 -0.00189 -0.00037 1.86436 A73 1.90866 -0.00128 -0.00144 0.00056 -0.00090 1.90776 A74 1.92496 -0.00088 -0.00518 0.01157 0.00645 1.93141 A75 1.83400 0.00132 -0.00263 0.02303 0.02051 1.85451 A76 2.17072 0.00394 -0.00011 0.02767 0.02763 2.19835 A77 2.03434 -0.00151 -0.00197 -0.00397 -0.00596 2.02837 A78 2.07178 -0.00246 0.00187 -0.02400 -0.02215 2.04963 A79 2.16805 -0.00265 -0.00124 -0.00279 -0.00423 2.16382 A80 1.87126 -0.00068 0.00073 -0.01209 -0.01175 1.85951 A81 2.20056 0.00348 -0.00007 0.02345 0.02359 2.22415 A82 1.81230 0.00081 -0.00020 0.00202 0.00161 1.81390 A83 1.92647 -0.00034 0.00012 0.00013 0.00036 1.92683 A84 1.95757 0.00024 0.00261 -0.00546 -0.00284 1.95473 A85 1.94520 0.00056 -0.00139 0.00596 0.00458 1.94979 A86 1.95514 -0.00119 -0.00195 0.00321 0.00138 1.95652 A87 1.86860 -0.00007 0.00071 -0.00549 -0.00478 1.86382 A88 1.81098 -0.00036 0.00060 -0.00115 -0.00086 1.81012 A89 1.96598 -0.00003 0.00135 -0.00670 -0.00519 1.96079 A90 1.91671 0.00003 0.00126 -0.00708 -0.00579 1.91092 A91 1.96150 -0.00055 0.00082 -0.00531 -0.00442 1.95708 A92 1.94802 0.00018 -0.00239 0.00234 0.00005 1.94807 A93 1.86222 0.00070 -0.00163 0.01688 0.01521 1.87743 A94 1.93821 -0.00028 0.00122 -0.00688 -0.00567 1.93254 A95 1.90586 -0.00045 0.00224 -0.01046 -0.00823 1.89763 A96 1.98686 0.00004 0.00029 0.00055 0.00085 1.98772 A97 1.87095 -0.00001 -0.00089 0.00005 -0.00086 1.87009 A98 1.88616 0.00021 -0.00134 0.00626 0.00492 1.89108 A99 1.87121 0.00052 -0.00178 0.01116 0.00938 1.88060 A100 1.71286 0.00067 0.00094 0.00168 0.00258 1.71545 A101 1.88347 -0.00056 0.00049 -0.00395 -0.00348 1.87999 A102 1.92664 -0.00006 -0.00191 0.00960 0.00769 1.93433 A103 1.88879 -0.00002 0.00197 -0.01585 -0.01390 1.87489 A104 1.92828 0.00046 0.00172 -0.00433 -0.00261 1.92567 A105 1.94914 -0.00047 -0.00126 0.00226 0.00094 1.95008 A106 1.88743 0.00062 -0.00102 0.01213 0.01112 1.89855 A107 1.86661 -0.00006 -0.00076 -0.00082 -0.00156 1.86505 A108 1.94856 0.00074 -0.00100 0.00666 0.00564 1.95420 A109 1.93762 -0.00057 0.00142 -0.00513 -0.00372 1.93390 A110 1.89215 -0.00023 0.00219 -0.01467 -0.01248 1.87967 A111 1.92760 -0.00031 -0.00099 0.00425 0.00325 1.93085 A112 1.89104 0.00043 -0.00082 0.00929 0.00846 1.89951 A113 1.67454 0.00166 0.00158 0.00613 0.00768 1.68221 D1 1.36612 -0.00082 0.00315 -0.03914 -0.03609 1.33003 D2 -0.63997 -0.00095 0.00052 -0.04419 -0.04361 -0.68358 D3 -2.77103 -0.00150 0.00309 -0.05953 -0.05638 -2.82740 D4 -0.90229 0.00024 0.00111 -0.01182 -0.01071 -0.91300 D5 -2.90838 0.00011 -0.00151 -0.01687 -0.01823 -2.92661 D6 1.24375 -0.00044 0.00106 -0.03221 -0.03100 1.21276 D7 -2.89703 -0.00020 0.00456 -0.03365 -0.02914 -2.92617 D8 1.38007 -0.00032 0.00193 -0.03870 -0.03666 1.34341 D9 -0.75099 -0.00087 0.00450 -0.05404 -0.04943 -0.80041 D10 1.18772 0.00140 0.00240 0.02128 0.02389 1.21161 D11 -2.09156 0.00115 0.00542 0.02073 0.02659 -2.06497 D12 -2.83069 -0.00019 0.00452 -0.00998 -0.00550 -2.83619 D13 0.17321 -0.00043 0.00753 -0.01053 -0.00280 0.17041 D14 -0.84874 -0.00027 0.00020 0.00989 0.01017 -0.83857 D15 2.15516 -0.00051 0.00322 0.00935 0.01287 2.16803 D16 0.91611 -0.00100 0.00054 -0.02264 -0.02201 0.89410 D17 3.02279 -0.00111 -0.00073 -0.01611 -0.01677 3.00603 D18 -1.22354 -0.00089 -0.00299 -0.01209 -0.01494 -1.23848 D19 3.00808 0.00109 0.00292 -0.00214 0.00073 3.00881 D20 -1.16842 0.00099 0.00165 0.00438 0.00597 -1.16245 D21 0.86843 0.00121 -0.00061 0.00841 0.00779 0.87622 D22 -1.19683 0.00035 -0.00054 0.00614 0.00564 -1.19119 D23 0.90985 0.00024 -0.00180 0.01266 0.01089 0.92073 D24 2.94670 0.00046 -0.00406 0.01669 0.01271 2.95941 D25 1.47553 -0.00086 0.00325 0.02164 0.02469 1.50022 D26 -0.65033 0.00005 0.00107 0.03250 0.03340 -0.61693 D27 -2.72320 -0.00083 0.00139 0.02031 0.02149 -2.70171 D28 -0.64980 -0.00034 -0.00067 0.02146 0.02082 -0.62898 D29 -2.77566 0.00057 -0.00285 0.03231 0.02953 -2.74613 D30 1.43466 -0.00031 -0.00253 0.02013 0.01762 1.45228 D31 -2.71929 -0.00027 0.00225 0.02237 0.02469 -2.69459 D32 1.43804 0.00064 0.00007 0.03322 0.03340 1.47144 D33 -0.63483 -0.00024 0.00039 0.02104 0.02149 -0.61333 D34 -2.18411 -0.00050 -0.00370 -0.00448 -0.00805 -2.19216 D35 -0.07294 -0.00017 -0.00239 -0.01025 -0.01267 -0.08560 D36 1.96754 -0.00005 -0.00110 -0.01833 -0.01926 1.94828 D37 1.93649 -0.00029 -0.00125 -0.00151 -0.00274 1.93374 D38 -2.23553 0.00004 0.00005 -0.00729 -0.00736 -2.24289 D39 -0.19505 0.00016 0.00134 -0.01537 -0.01396 -0.20900 D40 -0.07499 -0.00036 -0.00088 -0.01103 -0.01186 -0.08685 D41 2.03618 -0.00003 0.00042 -0.01680 -0.01647 2.01970 D42 -2.20653 0.00009 0.00172 -0.02488 -0.02307 -2.22960 D43 0.97950 0.00057 0.00085 0.01883 0.01973 0.99922 D44 3.06898 0.00054 0.00037 0.01781 0.01821 3.08719 D45 -1.16145 0.00057 0.00001 0.02135 0.02140 -1.14005 D46 3.13756 -0.00064 0.00195 -0.00481 -0.00290 3.13466 D47 -1.05615 -0.00068 0.00147 -0.00583 -0.00441 -1.06056 D48 0.99661 -0.00065 0.00111 -0.00230 -0.00123 0.99538 D49 -1.15464 0.00062 -0.00203 0.02855 0.02659 -1.12805 D50 0.93484 0.00058 -0.00251 0.02753 0.02508 0.95992 D51 2.98760 0.00061 -0.00287 0.03107 0.02826 3.01586 D52 -3.09469 0.00027 0.00078 -0.00076 0.00010 -3.09459 D53 1.04475 -0.00017 -0.00105 0.00194 0.00090 1.04565 D54 -1.16472 -0.00017 0.00109 -0.00092 0.00009 -1.16463 D55 1.11491 0.00048 0.00027 0.00414 0.00449 1.11940 D56 -1.02883 0.00004 -0.00156 0.00684 0.00528 -1.02355 D57 3.04489 0.00004 0.00058 0.00398 0.00448 3.04936 D58 -0.98353 0.00017 0.00061 -0.00182 -0.00113 -0.98466 D59 -3.12727 -0.00027 -0.00122 0.00087 -0.00033 -3.12760 D60 0.94645 -0.00027 0.00092 -0.00198 -0.00114 0.94530 D61 3.13874 -0.00004 0.00024 0.00159 0.00178 3.14053 D62 -0.96907 0.00041 -0.00092 0.01275 0.01185 -0.95722 D63 1.28366 0.00028 0.00097 0.00383 0.00481 1.28847 D64 1.05131 -0.00039 0.00006 -0.00318 -0.00315 1.04816 D65 -3.05650 0.00006 -0.00111 0.00799 0.00691 -3.04959 D66 -0.80377 -0.00007 0.00079 -0.00094 -0.00013 -0.80390 D67 -1.06690 -0.00024 0.00067 -0.00291 -0.00228 -1.06918 D68 1.10847 0.00021 -0.00050 0.00826 0.00778 1.11626 D69 -2.92198 0.00008 0.00140 -0.00066 0.00074 -2.92124 D70 2.05421 -0.00002 -0.00085 0.00086 -0.00020 2.05401 D71 -0.79099 -0.00121 0.00097 -0.03173 -0.03062 -0.82161 D72 -0.04910 -0.00019 -0.00011 -0.00798 -0.00826 -0.05736 D73 -2.89429 -0.00138 0.00171 -0.04057 -0.03868 -2.93298 D74 -2.21220 0.00027 0.00165 -0.00927 -0.00783 -2.22003 D75 1.22579 -0.00092 0.00347 -0.04186 -0.03825 1.18754 D76 1.08610 0.00157 -0.00143 0.05587 0.05443 1.14053 D77 -1.02150 0.00052 -0.00372 0.05775 0.05411 -0.96739 D78 3.10870 -0.00085 -0.00673 0.05953 0.05300 -3.12148 D79 -1.91976 0.00169 -0.00429 0.05548 0.05099 -1.86876 D80 2.25583 0.00063 -0.00658 0.05736 0.05067 2.30650 D81 0.10284 -0.00074 -0.00959 0.05914 0.04957 0.15242 D82 -0.67423 0.00117 0.00494 -0.01005 -0.00504 -0.67926 D83 -3.02330 -0.00283 -0.00179 -0.03597 -0.03754 -3.06084 D84 1.28672 -0.00189 0.00290 -0.04689 -0.04409 1.24263 D85 1.36900 0.00290 0.00639 0.00068 0.00729 1.37630 D86 -0.98007 -0.00111 -0.00034 -0.02523 -0.02521 -1.00528 D87 -2.95323 -0.00017 0.00435 -0.03615 -0.03176 -2.98499 D88 -2.69186 0.00363 0.00762 0.00448 0.01222 -2.67963 D89 1.24225 -0.00037 0.00089 -0.02144 -0.02028 1.22198 D90 -0.73091 0.00056 0.00558 -0.03236 -0.02683 -0.75774 D91 1.05033 -0.00006 -0.00044 0.00040 -0.00003 1.05030 D92 -1.00917 0.00040 -0.00154 0.01095 0.00940 -0.99977 D93 -3.09944 0.00003 -0.00105 0.00378 0.00274 -3.09670 D94 -0.96569 -0.00015 0.00231 -0.01871 -0.01650 -0.98219 D95 -3.02519 0.00031 0.00121 -0.00816 -0.00707 -3.03226 D96 1.16772 -0.00006 0.00170 -0.01532 -0.01373 1.15399 D97 3.13046 -0.00044 0.00050 -0.01075 -0.01013 3.12032 D98 1.07096 0.00002 -0.00060 -0.00020 -0.00071 1.07025 D99 -1.01931 -0.00035 -0.00011 -0.00736 -0.00737 -1.02668 D100 -1.18106 -0.00011 0.00064 -0.00789 -0.00718 -1.18824 D101 0.91659 -0.00100 0.00272 -0.03169 -0.02900 0.88760 D102 2.94401 0.00055 -0.00176 0.00495 0.00325 2.94725 D103 3.02131 -0.00004 0.00074 -0.00550 -0.00471 3.01660 D104 -1.16423 -0.00092 0.00282 -0.02930 -0.02652 -1.19075 D105 0.86319 0.00062 -0.00166 0.00734 0.00572 0.86891 D106 0.96301 0.00022 0.00073 -0.00465 -0.00387 0.95914 D107 3.06066 -0.00067 0.00282 -0.02845 -0.02568 3.03498 D108 -1.19511 0.00087 -0.00167 0.00820 0.00656 -1.18855 D109 0.43295 -0.00082 -0.00011 -0.01076 -0.01091 0.42204 D110 2.66632 0.00289 0.00267 0.01306 0.01581 2.68214 D111 -1.59402 -0.00026 -0.00227 0.00181 -0.00048 -1.59450 D112 -1.64273 -0.00147 -0.00046 -0.00557 -0.00602 -1.64876 D113 0.59064 0.00224 0.00232 0.01825 0.02070 0.61134 D114 2.61348 -0.00091 -0.00262 0.00700 0.00440 2.61789 D115 2.61194 -0.00083 -0.00198 0.00141 -0.00068 2.61127 D116 -1.43786 0.00287 0.00080 0.02523 0.02604 -1.41182 D117 0.58498 -0.00028 -0.00414 0.01398 0.00975 0.59473 D118 0.49436 -0.00023 -0.00364 0.02223 0.01855 0.51292 D119 2.90830 -0.00033 0.00190 0.02498 0.02701 2.93531 D120 -1.43265 0.00112 -0.00121 0.04877 0.04735 -1.38529 D121 -1.66358 0.00113 -0.00397 0.03110 0.02716 -1.63642 D122 0.75035 0.00103 0.00157 0.03385 0.03562 0.78597 D123 2.69259 0.00248 -0.00154 0.05764 0.05596 2.74855 D124 2.57832 -0.00031 -0.00639 0.02207 0.01568 2.59399 D125 -1.29093 -0.00041 -0.00085 0.02482 0.02414 -1.26680 D126 0.65131 0.00104 -0.00396 0.04861 0.04448 0.69578 D127 2.09637 0.00005 -0.00573 0.00778 0.00229 2.09866 D128 -1.96938 -0.00020 -0.00393 0.00315 -0.00101 -1.97039 D129 0.04256 0.00198 0.00139 0.00958 0.01096 0.05353 D130 -1.63790 0.00277 0.00405 0.01520 0.01925 -1.61864 D131 2.51811 0.00383 0.00312 0.02826 0.03137 2.54948 D132 0.38295 -0.00206 -0.00146 -0.00835 -0.00979 0.37316 D133 -0.17648 0.00104 -0.00216 0.01627 0.01414 -0.16234 D134 1.98341 0.00032 0.00183 -0.00749 -0.00569 1.97772 D135 -2.32383 0.00099 0.00193 0.00566 0.00753 -2.31630 D136 -2.58064 0.00047 -0.00636 0.00266 -0.00336 -2.58400 D137 -0.42075 -0.00025 -0.00237 -0.02111 -0.02319 -0.44394 D138 1.55520 0.00042 -0.00227 -0.00796 -0.00997 1.54523 D139 1.76214 0.00049 -0.00533 0.01029 0.00481 1.76696 D140 -2.36116 -0.00024 -0.00134 -0.01348 -0.01502 -2.37617 D141 -0.38521 0.00044 -0.00123 -0.00033 -0.00179 -0.38700 D142 1.60234 0.00023 -0.00076 0.01087 0.00998 1.61232 D143 -1.41640 0.00076 0.00092 0.01552 0.01638 -1.40002 D144 -0.55717 0.00086 -0.00779 0.04882 0.04095 -0.51623 D145 2.70727 0.00139 -0.00611 0.05347 0.04735 2.75461 D146 -2.56574 0.00049 -0.00130 0.01427 0.01296 -2.55278 D147 0.69870 0.00102 0.00038 0.01892 0.01936 0.71806 D148 -2.70810 0.00264 0.00420 0.01900 0.02318 -2.68492 D149 0.08102 0.00306 0.00212 0.05059 0.05274 0.13376 D150 0.30820 0.00217 0.00220 0.01566 0.01782 0.32602 D151 3.09732 0.00260 0.00011 0.04725 0.04738 -3.13849 D152 0.41430 0.00133 -0.00078 0.04257 0.04175 0.45605 D153 -1.67237 0.00038 0.00090 0.03435 0.03526 -1.63711 D154 2.52877 0.00054 -0.00186 0.04477 0.04289 2.57165 D155 -2.42381 0.00147 0.00135 0.01509 0.01635 -2.40747 D156 1.77270 0.00052 0.00303 0.00688 0.00986 1.78256 D157 -0.30935 0.00068 0.00027 0.01730 0.01749 -0.29186 D158 0.15526 -0.00016 0.00087 -0.03638 -0.03562 0.11964 D159 2.28411 -0.00073 0.00339 -0.04814 -0.04483 2.23928 D160 -1.90767 -0.00008 0.00022 -0.02849 -0.02831 -1.93598 D161 2.22912 0.00019 0.00022 -0.03209 -0.03195 2.19717 D162 -1.92523 -0.00038 0.00273 -0.04384 -0.04115 -1.96638 D163 0.16618 0.00026 -0.00044 -0.02420 -0.02463 0.14155 D164 -1.96083 -0.00033 -0.00110 -0.03278 -0.03394 -1.99477 D165 0.16801 -0.00089 0.00141 -0.04453 -0.04314 0.12487 D166 2.25942 -0.00025 -0.00176 -0.02489 -0.02662 2.23280 D167 -0.56936 -0.00130 -0.00091 -0.00767 -0.00856 -0.57791 D168 1.53951 -0.00111 0.00035 -0.00969 -0.00934 1.53017 D169 -2.68128 -0.00041 -0.00082 0.00102 0.00014 -2.68113 D170 0.90661 -0.00061 -0.00087 0.00026 -0.00062 0.90599 D171 2.97371 -0.00051 0.00075 -0.01431 -0.01357 2.96014 D172 -1.19734 0.00014 -0.00001 -0.00143 -0.00145 -1.19879 D173 -1.20123 -0.00046 0.00013 -0.00642 -0.00629 -1.20751 D174 0.86587 -0.00036 0.00175 -0.02099 -0.01924 0.84664 D175 2.97801 0.00029 0.00099 -0.00811 -0.00712 2.97089 D176 2.98045 -0.00125 0.00110 -0.02034 -0.01923 2.96122 D177 -1.23564 -0.00115 0.00273 -0.03491 -0.03218 -1.26782 D178 0.87650 -0.00050 0.00197 -0.02203 -0.02006 0.85643 D179 -0.78818 0.00088 0.00139 0.00179 0.00320 -0.78498 D180 -2.89166 0.00017 0.00181 0.00241 0.00419 -2.88748 D181 1.32215 -0.00003 0.00207 -0.00248 -0.00040 1.32175 Item Value Threshold Converged? Maximum Force 0.010981 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.366618 0.001800 NO RMS Displacement 0.080024 0.001200 NO Predicted change in Energy=-2.837187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.340879 0.412876 1.874588 2 6 0 2.442464 1.235602 1.115869 3 6 0 3.386799 -0.006208 0.978648 4 6 0 -0.811532 2.786593 0.622962 5 6 0 3.981990 0.620538 -1.482362 6 6 0 4.666651 -1.584529 -0.582114 7 6 0 3.577513 -0.487033 -0.505456 8 6 0 0.923785 1.020799 0.986765 9 6 0 0.034243 1.663924 -0.105117 10 6 0 -2.324866 2.664890 0.430249 11 6 0 -2.750798 1.287421 0.927049 12 6 0 -2.208928 0.159564 0.025205 13 6 0 -0.913130 0.580328 -0.777790 14 6 0 -0.216127 -0.670526 -1.450270 15 6 0 1.283367 -0.585787 -1.568562 16 6 0 2.170383 -1.047870 -0.676659 17 6 0 1.886770 -1.893053 0.559400 18 6 0 2.801094 -1.267331 1.660690 19 1 0 -1.323505 1.165735 -1.606750 20 6 0 0.789569 2.400768 -1.228121 21 16 0 -2.085505 -1.360494 1.136439 22 6 0 -3.219042 -2.461867 0.204839 23 6 0 -4.308461 -1.590207 -0.414980 24 16 0 -3.461555 -0.249537 -1.323835 25 1 0 2.777695 2.029424 0.448286 26 1 0 2.567584 1.604870 2.140151 27 1 0 4.349457 0.286416 1.414984 28 1 0 -0.458208 3.761024 0.272096 29 1 0 -0.616572 2.753647 1.697971 30 1 0 4.051783 0.230947 -2.503334 31 1 0 4.968343 1.009955 -1.208622 32 1 0 3.284007 1.457866 -1.497886 33 1 0 4.784574 -1.907222 -1.621140 34 1 0 4.430984 -2.470091 0.011089 35 1 0 5.631987 -1.196432 -0.237489 36 1 0 -2.826315 3.446146 1.011930 37 1 0 -2.618015 2.816439 -0.617018 38 1 0 -2.338478 1.151762 1.932244 39 1 0 -3.835555 1.180190 1.009497 40 1 0 -0.482524 -1.556070 -0.874377 41 1 0 -0.674371 -0.796584 -2.435153 42 1 0 1.666915 0.003201 -2.396902 43 1 0 2.139874 -2.944056 0.370466 44 1 0 0.836098 -1.868174 0.837399 45 1 0 2.246493 -1.028053 2.567419 46 1 0 3.614590 -1.942009 1.939842 47 1 0 1.441134 3.174577 -0.813139 48 1 0 0.059943 2.903810 -1.871154 49 1 0 1.390367 1.748178 -1.856133 50 1 0 -2.678510 -3.006625 -0.574937 51 1 0 -3.633185 -3.183471 0.916336 52 1 0 -4.917964 -2.146254 -1.134099 53 1 0 -4.963171 -1.177766 0.358583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4237365 0.1754680 0.1575728 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2562.3019853671 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2562.2208710026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.017191 0.002213 0.001513 Ang= -1.99 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25509168. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2881. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2086 903. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2881. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2157 658. Error on total polarization charges = 0.01148 SCF Done: E(RB3LYP) = -1651.87421491 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.001126055 0.002085806 0.004346522 2 6 -0.001146384 -0.000567601 -0.001079956 3 6 0.000923828 -0.001346440 0.000296314 4 6 -0.000151305 -0.000043176 -0.001145697 5 6 -0.000780874 0.000915274 -0.000849403 6 6 0.000557861 -0.000255970 0.000155702 7 6 0.000644418 -0.000628885 -0.000854091 8 6 0.002147957 -0.001207388 -0.000790882 9 6 0.000811250 0.001025649 0.000161080 10 6 0.000032352 0.000173181 0.000408221 11 6 -0.000348055 -0.000065859 -0.000944067 12 6 0.002783118 0.001220019 -0.000663905 13 6 -0.001153719 -0.000256003 -0.000816639 14 6 0.000010554 0.001456492 0.000073072 15 6 0.000168469 -0.000965252 0.002500157 16 6 0.000692302 0.001622427 0.002510804 17 6 -0.001759653 -0.000983138 -0.001156187 18 6 0.000468861 -0.001240933 -0.000658511 19 1 0.000567780 -0.001220885 0.000291772 20 6 0.000354044 -0.001017778 -0.000938306 21 16 0.003704033 0.000958787 -0.001531924 22 6 0.001061504 -0.001504654 -0.000496387 23 6 -0.000547787 0.000256818 0.001702542 24 16 -0.001212268 0.001734305 0.000925334 25 1 -0.000152400 0.000903461 -0.000059236 26 1 -0.000053925 -0.000182830 0.000140631 27 1 0.000537175 -0.000044646 -0.000180821 28 1 -0.000903720 -0.000450903 0.000468643 29 1 -0.000381206 0.000346093 0.000413185 30 1 0.000163816 0.000155015 0.000127258 31 1 0.000178092 -0.000160059 -0.000582661 32 1 0.000659590 0.002054121 -0.000250119 33 1 0.000442583 0.000413567 0.000098846 34 1 0.000357530 0.000051306 -0.000592025 35 1 -0.000130212 -0.000378759 -0.000081762 36 1 -0.000001788 -0.000036538 -0.000133178 37 1 -0.000332234 0.000390146 0.000165358 38 1 -0.000217520 0.000193283 -0.000314669 39 1 -0.000715858 -0.000360034 -0.000405087 40 1 -0.000936398 0.000260326 0.001290123 41 1 0.000457630 0.000872762 -0.000073655 42 1 0.000366201 -0.000225518 0.001073968 43 1 0.000033178 0.000333932 -0.001153777 44 1 -0.001956781 -0.001178379 0.001093375 45 1 -0.000665333 -0.001329686 -0.000143254 46 1 -0.000242325 -0.000391820 0.000917391 47 1 -0.000057753 0.000084307 -0.000455969 48 1 0.000164646 -0.000052912 -0.000636295 49 1 -0.002679155 -0.001926863 -0.000648279 50 1 -0.000412306 0.000627466 -0.000323819 51 1 -0.000498909 -0.000211666 -0.000378340 52 1 0.000149310 0.000289102 -0.000387803 53 1 0.000125841 -0.000189072 -0.000433593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004346522 RMS 0.000991925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005696462 RMS 0.001404128 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.66D-04 DEPred=-2.84D-03 R= 2.35D-01 Trust test= 2.35D-01 RLast= 3.48D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00246 0.00277 0.00302 Eigenvalues --- 0.00320 0.00344 0.00385 0.00565 0.00789 Eigenvalues --- 0.00920 0.00936 0.01272 0.01431 0.01603 Eigenvalues --- 0.01723 0.02273 0.02497 0.02655 0.02936 Eigenvalues --- 0.03260 0.03505 0.03958 0.03979 0.04111 Eigenvalues --- 0.04222 0.04264 0.04344 0.04500 0.04569 Eigenvalues --- 0.04636 0.04783 0.04881 0.04965 0.05004 Eigenvalues --- 0.05069 0.05114 0.05204 0.05220 0.05234 Eigenvalues --- 0.05443 0.05593 0.05602 0.05646 0.05672 Eigenvalues --- 0.05810 0.05875 0.05879 0.06071 0.06394 Eigenvalues --- 0.06443 0.06557 0.06889 0.07523 0.07648 Eigenvalues --- 0.07731 0.07923 0.08155 0.08189 0.08607 Eigenvalues --- 0.08765 0.09234 0.09436 0.09627 0.09785 Eigenvalues --- 0.10085 0.10202 0.10406 0.10446 0.10840 Eigenvalues --- 0.10890 0.10984 0.11347 0.11980 0.12519 Eigenvalues --- 0.12873 0.13859 0.15170 0.15779 0.15943 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.16292 0.18199 Eigenvalues --- 0.18669 0.19048 0.19769 0.20296 0.20605 Eigenvalues --- 0.21121 0.21738 0.22028 0.23180 0.23826 Eigenvalues --- 0.24378 0.24684 0.24794 0.24905 0.25420 Eigenvalues --- 0.25664 0.26379 0.26806 0.27130 0.27446 Eigenvalues --- 0.27610 0.27797 0.27880 0.28785 0.28860 Eigenvalues --- 0.29181 0.29423 0.29439 0.30056 0.31786 Eigenvalues --- 0.33220 0.33607 0.33680 0.33739 0.33778 Eigenvalues --- 0.33844 0.33912 0.33948 0.33958 0.34007 Eigenvalues --- 0.34034 0.34041 0.34073 0.34080 0.34085 Eigenvalues --- 0.34113 0.34140 0.34150 0.34174 0.34201 Eigenvalues --- 0.34227 0.34333 0.34355 0.34357 0.34406 Eigenvalues --- 0.34796 0.34954 0.35062 0.35191 0.35549 Eigenvalues --- 0.39324 0.53983 0.87218 RFO step: Lambda=-2.78858096D-03 EMin= 2.29959481D-03 Quartic linear search produced a step of -0.43431. Iteration 1 RMS(Cart)= 0.09657178 RMS(Int)= 0.00179776 Iteration 2 RMS(Cart)= 0.00371400 RMS(Int)= 0.00016217 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00016216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31257 0.00447 0.00180 0.00142 0.00322 2.31579 R2 2.95951 0.00053 -0.00711 0.01500 0.00803 2.96754 R3 2.90870 -0.00034 0.00006 0.00075 0.00077 2.90947 R4 2.05989 -0.00015 -0.00011 -0.00025 -0.00036 2.05953 R5 2.07110 -0.00001 0.00101 -0.00167 -0.00067 2.07043 R6 2.97002 0.00153 -0.00535 0.01062 0.00507 2.97509 R7 2.92674 -0.00005 -0.00427 0.00615 0.00199 2.92873 R8 2.07244 -0.00011 0.00065 -0.00171 -0.00106 2.07138 R9 2.99139 0.00067 -0.00197 0.00623 0.00421 2.99561 R10 2.89204 -0.00020 -0.00183 -0.00126 -0.00305 2.88899 R11 2.06790 -0.00029 0.00089 -0.00191 -0.00102 2.06688 R12 2.06555 0.00062 0.00148 -0.00165 -0.00017 2.06538 R13 2.89360 0.00077 0.00025 0.00216 0.00241 2.89601 R14 2.06926 0.00010 0.00034 -0.00041 -0.00007 2.06919 R15 2.06964 0.00019 0.00001 0.00058 0.00059 2.07023 R16 2.06018 -0.00188 0.00034 -0.00447 -0.00413 2.05605 R17 2.92547 0.00047 0.00023 0.00039 0.00062 2.92609 R18 2.06803 0.00031 0.00010 0.00082 0.00092 2.06895 R19 2.06288 -0.00057 0.00100 -0.00306 -0.00206 2.06082 R20 2.07118 -0.00022 0.00047 -0.00157 -0.00111 2.07007 R21 2.88074 0.00270 -0.00046 0.00364 0.00326 2.88400 R22 2.92578 0.00081 0.00026 0.00131 0.00189 2.92767 R23 3.00234 -0.00061 0.00117 0.01122 0.01231 3.01465 R24 2.91201 0.00143 0.00045 0.00310 0.00356 2.91557 R25 2.88185 0.00032 -0.00020 -0.00521 -0.00537 2.87648 R26 2.07023 0.00004 0.00042 -0.00086 -0.00044 2.06980 R27 2.07498 -0.00053 -0.00009 -0.00118 -0.00127 2.07371 R28 2.91472 0.00228 0.00048 0.00076 0.00131 2.91602 R29 2.06908 0.00018 0.00146 -0.00249 -0.00103 2.06805 R30 2.06577 0.00022 0.00080 -0.00067 0.00013 2.06590 R31 2.98848 -0.00546 -0.01219 0.02550 0.01331 3.00179 R32 3.56585 -0.00113 -0.00718 0.01066 0.00348 3.56933 R33 3.56370 -0.00135 -0.00127 -0.00193 -0.00319 3.56051 R34 2.98952 -0.00050 -0.01256 0.03899 0.02643 3.01595 R35 2.06861 0.00095 0.00189 -0.00132 0.00057 2.06918 R36 2.84694 -0.00341 -0.00193 -0.00197 -0.00386 2.84309 R37 2.05868 0.00137 0.00225 -0.00342 -0.00117 2.05751 R38 2.06653 -0.00028 0.00214 -0.00483 -0.00269 2.06384 R39 2.53238 -0.00137 -0.00071 0.00181 0.00080 2.53318 R40 2.05291 -0.00077 0.00106 -0.00396 -0.00290 2.05001 R41 2.87997 -0.00120 -0.00111 0.00308 0.00183 2.88179 R42 2.95206 -0.00227 -0.00526 0.00315 -0.00218 2.94988 R43 2.07385 -0.00053 -0.00051 0.00001 -0.00051 2.07335 R44 2.05434 0.00229 0.00243 -0.00245 -0.00002 2.05432 R45 2.05884 0.00077 0.00130 -0.00121 0.00009 2.05893 R46 2.06568 -0.00020 0.00123 -0.00277 -0.00153 2.06415 R47 2.06623 0.00039 0.00004 0.00110 0.00114 2.06737 R48 2.06914 0.00025 0.00047 -0.00023 0.00024 2.06937 R49 2.05384 -0.00324 0.00177 -0.01066 -0.00889 2.04495 R50 3.46692 -0.00016 -0.00696 0.01234 0.00538 3.47229 R51 2.88504 -0.00091 -0.00296 0.00160 -0.00136 2.88368 R52 2.06749 -0.00018 0.00040 -0.00094 -0.00055 2.06694 R53 2.06876 -0.00026 0.00026 -0.00125 -0.00099 2.06777 R54 3.45394 -0.00046 -0.00602 0.00958 0.00357 3.45752 R55 2.06820 -0.00022 0.00003 -0.00056 -0.00053 2.06768 R56 2.06763 -0.00016 0.00055 -0.00146 -0.00091 2.06672 A1 2.06796 -0.00515 -0.00438 -0.01116 -0.01595 2.05200 A2 1.91595 0.00288 0.00832 -0.00436 0.00417 1.92012 A3 1.85481 -0.00058 -0.00389 0.00433 0.00036 1.85517 A4 1.93231 0.00232 0.00463 0.00758 0.01219 1.94451 A5 1.81115 0.00118 0.00187 -0.00991 -0.00776 1.80339 A6 1.86700 -0.00063 -0.00849 0.01637 0.00780 1.87480 A7 1.98067 0.00481 0.00195 0.00421 0.00563 1.98630 A8 1.95956 -0.00454 -0.00989 -0.00312 -0.01266 1.94690 A9 1.85757 -0.00018 0.00714 -0.00490 0.00243 1.85999 A10 1.78505 0.00015 0.00166 -0.00410 -0.00240 1.78265 A11 1.92924 -0.00150 0.00198 -0.00336 -0.00114 1.92810 A12 1.95413 0.00133 -0.00341 0.01191 0.00828 1.96241 A13 1.99766 -0.00096 0.00126 0.00148 0.00257 2.00023 A14 1.88762 0.00119 0.00939 -0.01285 -0.00339 1.88423 A15 1.91312 -0.00002 0.00200 -0.00546 -0.00345 1.90967 A16 1.92807 0.00016 -0.00449 0.00288 -0.00154 1.92653 A17 1.87321 -0.00013 -0.00054 0.00052 0.00009 1.87330 A18 1.85938 -0.00022 -0.00862 0.01467 0.00606 1.86544 A19 1.93301 -0.00047 0.00196 -0.00585 -0.00388 1.92913 A20 1.91306 0.00059 -0.00036 0.00398 0.00362 1.91669 A21 1.97742 0.00091 0.00143 0.00139 0.00282 1.98024 A22 1.87774 -0.00025 0.00075 -0.00382 -0.00307 1.87467 A23 1.87632 0.00004 -0.00147 0.00411 0.00265 1.87897 A24 1.88291 -0.00090 -0.00246 0.00000 -0.00246 1.88045 A25 1.90908 0.00075 0.00025 0.00467 0.00492 1.91400 A26 1.97830 0.00051 0.00193 -0.00148 0.00045 1.97875 A27 1.93162 -0.00071 0.00271 -0.01007 -0.00735 1.92427 A28 1.87548 -0.00053 -0.00282 0.00364 0.00081 1.87629 A29 1.88393 -0.00011 -0.00005 -0.00094 -0.00098 1.88295 A30 1.88234 0.00006 -0.00231 0.00455 0.00224 1.88459 A31 1.99677 0.00042 -0.00457 0.00786 0.00324 2.00002 A32 1.92732 0.00095 0.00327 -0.00008 0.00340 1.93072 A33 1.67759 -0.00130 0.00039 -0.00966 -0.00950 1.66809 A34 1.87062 -0.00198 -0.00114 -0.00770 -0.00893 1.86169 A35 2.02449 0.00230 0.00403 0.01005 0.01424 2.03873 A36 1.96386 -0.00017 -0.00179 -0.00005 -0.00183 1.96203 A37 2.06968 -0.00344 -0.00201 -0.00349 -0.00549 2.06419 A38 2.03121 0.00006 0.00283 -0.00322 -0.00042 2.03079 A39 2.17494 0.00341 -0.00097 0.00742 0.00648 2.18142 A40 1.85168 -0.00043 -0.00753 0.00264 -0.00473 1.84696 A41 1.93890 0.00080 0.00153 0.00722 0.00890 1.94780 A42 1.83170 -0.00157 0.00613 -0.03312 -0.02695 1.80476 A43 1.93679 -0.00227 0.00481 -0.01634 -0.01193 1.92486 A44 2.01635 0.00247 -0.00362 0.02203 0.01841 2.03476 A45 1.88584 0.00103 -0.00119 0.01653 0.01538 1.90122 A46 1.88283 -0.00085 0.00217 -0.00581 -0.00357 1.87926 A47 1.90609 -0.00011 0.00007 -0.00102 -0.00096 1.90513 A48 1.95317 0.00055 -0.00273 0.00625 0.00349 1.95667 A49 1.92126 0.00038 -0.00055 0.00096 0.00041 1.92167 A50 1.93993 0.00022 0.00080 -0.00031 0.00043 1.94036 A51 1.86062 -0.00015 0.00018 0.00004 0.00023 1.86085 A52 1.95184 0.00049 -0.00137 0.00385 0.00245 1.95429 A53 1.88159 -0.00067 -0.00269 0.00544 0.00280 1.88439 A54 1.97178 -0.00032 -0.00755 0.00697 -0.00058 1.97120 A55 1.89009 0.00020 0.00977 -0.01749 -0.00771 1.88238 A56 1.89757 0.00017 0.00853 -0.01240 -0.00384 1.89373 A57 1.86742 0.00013 -0.00656 0.01318 0.00678 1.87419 A58 1.97164 -0.00056 0.00404 0.00291 0.00683 1.97848 A59 1.84180 0.00295 0.01072 -0.01822 -0.00757 1.83422 A60 1.92148 -0.00026 -0.00219 -0.00069 -0.00287 1.91861 A61 2.04852 -0.00283 -0.01757 0.02468 0.00714 2.05566 A62 1.81187 0.00128 0.00280 0.00049 0.00336 1.81523 A63 1.86499 -0.00065 0.00202 -0.01011 -0.00808 1.85691 A64 2.04325 0.00074 0.00041 -0.00704 -0.00683 2.03643 A65 2.04489 0.00335 0.00869 -0.00001 0.00791 2.05280 A66 1.75120 -0.00071 0.00396 0.00503 0.00909 1.76029 A67 1.94602 -0.00570 -0.01511 -0.00606 -0.02069 1.92533 A68 1.79223 0.00107 0.01202 -0.01610 -0.00387 1.78836 A69 1.84015 0.00199 -0.00758 0.02907 0.02127 1.86142 A70 2.01245 0.00184 0.00095 0.03110 0.03121 2.04366 A71 1.88627 -0.00287 0.00942 -0.03528 -0.02567 1.86061 A72 1.86436 0.00191 0.00016 0.00846 0.00888 1.87324 A73 1.90776 -0.00048 0.00039 -0.01672 -0.01559 1.89216 A74 1.93141 -0.00088 -0.00280 -0.00206 -0.00528 1.92613 A75 1.85451 0.00037 -0.00891 0.01331 0.00431 1.85882 A76 2.19835 -0.00459 -0.01200 0.02034 0.00797 2.20631 A77 2.02837 0.00212 0.00259 -0.00422 -0.00155 2.02682 A78 2.04963 0.00245 0.00962 -0.01378 -0.00414 2.04549 A79 2.16382 0.00317 0.00184 -0.00203 0.00004 2.16386 A80 1.85951 0.00139 0.00510 -0.00813 -0.00272 1.85679 A81 2.22415 -0.00478 -0.01025 0.01274 0.00208 2.22623 A82 1.81390 -0.00017 -0.00070 0.00114 0.00037 1.81428 A83 1.92683 -0.00037 -0.00016 -0.00234 -0.00243 1.92441 A84 1.95473 0.00069 0.00123 0.00435 0.00557 1.96030 A85 1.94979 -0.00059 -0.00199 0.00158 -0.00018 1.94961 A86 1.95652 -0.00012 -0.00060 -0.00521 -0.00600 1.95052 A87 1.86382 0.00052 0.00208 0.00050 0.00256 1.86638 A88 1.81012 0.00122 0.00037 -0.00511 -0.00468 1.80544 A89 1.96079 -0.00092 0.00225 -0.00764 -0.00542 1.95537 A90 1.91092 0.00054 0.00252 0.00530 0.00774 1.91866 A91 1.95708 0.00018 0.00192 -0.00914 -0.00745 1.94962 A92 1.94807 -0.00144 -0.00002 0.00042 0.00056 1.94863 A93 1.87743 0.00039 -0.00661 0.01547 0.00888 1.88632 A94 1.93254 0.00007 0.00246 -0.00364 -0.00117 1.93137 A95 1.89763 0.00056 0.00358 -0.00380 -0.00022 1.89741 A96 1.98772 0.00094 -0.00037 0.00476 0.00439 1.99211 A97 1.87009 -0.00046 0.00037 -0.00420 -0.00381 1.86628 A98 1.89108 -0.00041 -0.00214 0.00250 0.00035 1.89143 A99 1.88060 -0.00081 -0.00408 0.00404 -0.00005 1.88055 A100 1.71545 0.00003 -0.00112 0.00566 0.00454 1.71999 A101 1.87999 0.00057 0.00151 -0.00217 -0.00065 1.87934 A102 1.93433 -0.00076 -0.00334 0.00152 -0.00183 1.93250 A103 1.87489 -0.00017 0.00604 -0.01196 -0.00593 1.86895 A104 1.92567 0.00048 0.00113 0.00269 0.00381 1.92948 A105 1.95008 -0.00040 -0.00041 -0.00216 -0.00256 1.94752 A106 1.89855 0.00025 -0.00483 0.01154 0.00670 1.90525 A107 1.86505 -0.00145 0.00068 -0.00618 -0.00550 1.85955 A108 1.95420 -0.00009 -0.00245 0.00453 0.00206 1.95626 A109 1.93390 0.00106 0.00162 0.00119 0.00280 1.93670 A110 1.87967 0.00037 0.00542 -0.00983 -0.00441 1.87526 A111 1.93085 0.00014 -0.00141 0.00073 -0.00069 1.93016 A112 1.89951 -0.00007 -0.00368 0.00895 0.00526 1.90476 A113 1.68221 0.00094 -0.00333 0.01275 0.00943 1.69164 D1 1.33003 0.00083 0.01567 0.01007 0.02535 1.35537 D2 -0.68358 0.00054 0.01894 0.01463 0.03325 -0.65033 D3 -2.82740 0.00180 0.02449 0.00507 0.02911 -2.79829 D4 -0.91300 -0.00076 0.00465 0.01335 0.01793 -0.89506 D5 -2.92661 -0.00105 0.00792 0.01791 0.02583 -2.90077 D6 1.21276 0.00021 0.01346 0.00834 0.02170 1.23446 D7 -2.92617 -0.00113 0.01266 -0.00600 0.00650 -2.91967 D8 1.34341 -0.00142 0.01592 -0.00144 0.01440 1.35781 D9 -0.80041 -0.00016 0.02147 -0.01101 0.01027 -0.79014 D10 1.21161 -0.00359 -0.01037 -0.10094 -0.11126 1.10035 D11 -2.06497 -0.00336 -0.01155 -0.09471 -0.10607 -2.17104 D12 -2.83619 -0.00178 0.00239 -0.10992 -0.10776 -2.94395 D13 0.17041 -0.00155 0.00121 -0.10369 -0.10256 0.06785 D14 -0.83857 -0.00086 -0.00442 -0.09286 -0.09747 -0.93604 D15 2.16803 -0.00063 -0.00559 -0.08663 -0.09227 2.07576 D16 0.89410 0.00321 0.00956 0.03279 0.04222 0.93632 D17 3.00603 0.00164 0.00728 0.02823 0.03540 3.04143 D18 -1.23848 0.00113 0.00649 0.02359 0.02993 -1.20856 D19 3.00881 0.00031 -0.00032 0.02858 0.02830 3.03711 D20 -1.16245 -0.00126 -0.00259 0.02402 0.02148 -1.14097 D21 0.87622 -0.00177 -0.00338 0.01938 0.01601 0.89224 D22 -1.19119 0.00125 -0.00245 0.03861 0.03608 -1.15510 D23 0.92073 -0.00032 -0.00473 0.03405 0.02927 0.95000 D24 2.95941 -0.00083 -0.00552 0.02942 0.02380 2.98321 D25 1.50022 0.00315 -0.01072 -0.00388 -0.01500 1.48522 D26 -0.61693 0.00266 -0.01451 0.01447 -0.00030 -0.61723 D27 -2.70171 0.00240 -0.00933 -0.00363 -0.01321 -2.71491 D28 -0.62898 -0.00036 -0.00904 -0.00478 -0.01384 -0.64282 D29 -2.74613 -0.00085 -0.01283 0.01357 0.00086 -2.74527 D30 1.45228 -0.00112 -0.00765 -0.00453 -0.01205 1.44023 D31 -2.69459 0.00069 -0.01072 -0.00401 -0.01497 -2.70956 D32 1.47144 0.00020 -0.01451 0.01434 -0.00027 1.47117 D33 -0.61333 -0.00007 -0.00934 -0.00376 -0.01318 -0.62651 D34 -2.19216 0.00223 0.00350 -0.00454 -0.00087 -2.19302 D35 -0.08560 -0.00033 0.00550 -0.01861 -0.01326 -0.09886 D36 1.94828 0.00040 0.00837 -0.01428 -0.00612 1.94216 D37 1.93374 0.00179 0.00119 0.00051 0.00194 1.93568 D38 -2.24289 -0.00078 0.00320 -0.01357 -0.01045 -2.25334 D39 -0.20900 -0.00005 0.00606 -0.00924 -0.00332 -0.21232 D40 -0.08685 0.00139 0.00515 -0.00689 -0.00154 -0.08840 D41 2.01970 -0.00117 0.00716 -0.02097 -0.01394 2.00577 D42 -2.22960 -0.00044 0.01002 -0.01664 -0.00680 -2.23640 D43 0.99922 -0.00055 -0.00857 0.01254 0.00391 1.00314 D44 3.08719 -0.00066 -0.00791 0.00972 0.00179 3.08899 D45 -1.14005 -0.00059 -0.00929 0.01290 0.00358 -1.13647 D46 3.13466 0.00045 0.00126 -0.00110 0.00012 3.13478 D47 -1.06056 0.00033 0.00192 -0.00392 -0.00200 -1.06255 D48 0.99538 0.00040 0.00053 -0.00074 -0.00021 0.99517 D49 -1.12805 0.00020 -0.01155 0.01817 0.00658 -1.12147 D50 0.95992 0.00009 -0.01089 0.01535 0.00445 0.96437 D51 3.01586 0.00015 -0.01227 0.01853 0.00624 3.02210 D52 -3.09459 -0.00006 -0.00004 0.01419 0.01424 -3.08035 D53 1.04565 -0.00010 -0.00039 0.01479 0.01435 1.06000 D54 -1.16463 0.00008 -0.00004 0.01379 0.01370 -1.15093 D55 1.11940 0.00016 -0.00195 0.01998 0.01813 1.13753 D56 -1.02355 0.00013 -0.00230 0.02059 0.01825 -1.00530 D57 3.04936 0.00030 -0.00194 0.01959 0.01760 3.06696 D58 -0.98466 0.00028 0.00049 0.01622 0.01680 -0.96785 D59 -3.12760 0.00025 0.00014 0.01682 0.01692 -3.11069 D60 0.94530 0.00042 0.00050 0.01583 0.01627 0.96157 D61 3.14053 -0.00020 -0.00078 0.00040 -0.00042 3.14010 D62 -0.95722 -0.00040 -0.00514 0.00494 -0.00024 -0.95746 D63 1.28847 0.00093 -0.00209 0.01202 0.01004 1.29851 D64 1.04816 -0.00040 0.00137 -0.00652 -0.00521 1.04295 D65 -3.04959 -0.00059 -0.00300 -0.00197 -0.00502 -3.05461 D66 -0.80390 0.00073 0.00006 0.00510 0.00525 -0.79865 D67 -1.06918 -0.00031 0.00099 -0.00398 -0.00304 -1.07223 D68 1.11626 -0.00051 -0.00338 0.00057 -0.00286 1.11340 D69 -2.92124 0.00082 -0.00032 0.00764 0.00741 -2.91383 D70 2.05401 -0.00024 0.00009 -0.01387 -0.01412 2.03989 D71 -0.82161 0.00145 0.01330 -0.02531 -0.01224 -0.83385 D72 -0.05736 -0.00088 0.00359 -0.02129 -0.01785 -0.07522 D73 -2.93298 0.00081 0.01680 -0.03273 -0.01597 -2.94895 D74 -2.22003 0.00011 0.00340 -0.01889 -0.01565 -2.23568 D75 1.18754 0.00180 0.01661 -0.03032 -0.01377 1.17377 D76 1.14053 -0.00118 -0.02364 0.00978 -0.01389 1.12664 D77 -0.96739 -0.00060 -0.02350 0.00862 -0.01509 -0.98248 D78 -3.12148 -0.00204 -0.02302 -0.01730 -0.04044 3.12126 D79 -1.86876 -0.00115 -0.02215 0.00372 -0.01863 -1.88739 D80 2.30650 -0.00057 -0.02201 0.00256 -0.01983 2.28667 D81 0.15242 -0.00201 -0.02153 -0.02336 -0.04518 0.10723 D82 -0.67926 -0.00051 0.00219 0.02955 0.03166 -0.64761 D83 -3.06084 0.00396 0.01630 0.04893 0.06514 -2.99570 D84 1.24263 0.00061 0.01915 0.01084 0.02998 1.27261 D85 1.37630 -0.00198 -0.00317 0.02701 0.02377 1.40007 D86 -1.00528 0.00248 0.01095 0.04639 0.05725 -0.94802 D87 -2.98499 -0.00087 0.01379 0.00830 0.02209 -2.96290 D88 -2.67963 0.00034 -0.00531 0.05588 0.05036 -2.62927 D89 1.22198 0.00481 0.00881 0.07526 0.08384 1.30582 D90 -0.75774 0.00146 0.01165 0.03717 0.04868 -0.70906 D91 1.05030 -0.00030 0.00001 0.00556 0.00557 1.05587 D92 -0.99977 -0.00011 -0.00408 0.01507 0.01100 -0.98877 D93 -3.09670 -0.00009 -0.00119 0.00954 0.00835 -3.08835 D94 -0.98219 -0.00005 0.00716 0.01257 0.01979 -0.96239 D95 -3.03226 0.00014 0.00307 0.02208 0.02522 -3.00704 D96 1.15399 0.00016 0.00596 0.01655 0.02257 1.17656 D97 3.12032 0.00032 0.00440 0.00476 0.00909 3.12942 D98 1.07025 0.00051 0.00031 0.01427 0.01452 1.08477 D99 -1.02668 0.00053 0.00320 0.00873 0.01187 -1.01481 D100 -1.18824 -0.00039 0.00312 -0.01047 -0.00733 -1.19557 D101 0.88760 -0.00028 0.01259 -0.02622 -0.01357 0.87402 D102 2.94725 -0.00075 -0.00141 -0.00228 -0.00369 2.94356 D103 3.01660 0.00004 0.00204 -0.00631 -0.00428 3.01232 D104 -1.19075 0.00015 0.01152 -0.02206 -0.01052 -1.20127 D105 0.86891 -0.00032 -0.00248 0.00187 -0.00064 0.86827 D106 0.95914 -0.00014 0.00168 -0.00677 -0.00509 0.95405 D107 3.03498 -0.00003 0.01115 -0.02252 -0.01134 3.02364 D108 -1.18855 -0.00050 -0.00285 0.00141 -0.00146 -1.19001 D109 0.42204 0.00052 0.00474 0.01554 0.02032 0.44236 D110 2.68214 -0.00125 -0.00687 0.03544 0.02853 2.71067 D111 -1.59450 -0.00056 0.00021 0.01360 0.01382 -1.58068 D112 -1.64876 0.00093 0.00262 0.01769 0.02034 -1.62842 D113 0.61134 -0.00084 -0.00899 0.03760 0.02855 0.63989 D114 2.61789 -0.00015 -0.00191 0.01576 0.01383 2.63172 D115 2.61127 0.00058 0.00029 0.01811 0.01848 2.62974 D116 -1.41182 -0.00119 -0.01131 0.03801 0.02669 -1.38513 D117 0.59473 -0.00051 -0.00423 0.01617 0.01198 0.60670 D118 0.51292 -0.00006 -0.00806 -0.02619 -0.03417 0.47875 D119 2.93531 -0.00071 -0.01173 -0.04196 -0.05388 2.88143 D120 -1.38529 -0.00018 -0.02057 -0.01939 -0.03986 -1.42515 D121 -1.63642 -0.00133 -0.01180 -0.02399 -0.03573 -1.67215 D122 0.78597 -0.00198 -0.01547 -0.03976 -0.05544 0.73053 D123 2.74855 -0.00145 -0.02430 -0.01719 -0.04142 2.70714 D124 2.59399 0.00013 -0.00681 -0.02521 -0.03193 2.56206 D125 -1.26680 -0.00052 -0.01048 -0.04098 -0.05165 -1.31844 D126 0.69578 0.00001 -0.01932 -0.01841 -0.03762 0.65816 D127 2.09866 -0.00007 -0.00099 -0.00713 -0.00813 2.09053 D128 -1.97039 -0.00038 0.00044 -0.00066 -0.00017 -1.97055 D129 0.05353 -0.00089 -0.00476 0.00720 0.00244 0.05596 D130 -1.61864 -0.00178 -0.00836 0.02164 0.01325 -1.60539 D131 2.54948 -0.00173 -0.01362 0.01828 0.00471 2.55419 D132 0.37316 0.00120 0.00425 -0.00553 -0.00128 0.37188 D133 -0.16234 0.00008 -0.00614 0.03615 0.02981 -0.13253 D134 1.97772 -0.00149 0.00247 0.00865 0.01068 1.98839 D135 -2.31630 -0.00149 -0.00327 0.01138 0.00771 -2.30859 D136 -2.58400 0.00190 0.00146 0.05509 0.05650 -2.52749 D137 -0.44394 0.00034 0.01007 0.02759 0.03737 -0.40658 D138 1.54523 0.00033 0.00433 0.03032 0.03440 1.57963 D139 1.76696 0.00214 -0.00209 0.06124 0.05934 1.82630 D140 -2.37617 0.00058 0.00652 0.03373 0.04021 -2.33597 D141 -0.38700 0.00057 0.00078 0.03647 0.03724 -0.34976 D142 1.61232 -0.00348 -0.00434 -0.03954 -0.04449 1.56784 D143 -1.40002 -0.00344 -0.00712 -0.06035 -0.06777 -1.46779 D144 -0.51623 -0.00064 -0.01778 -0.00226 -0.02032 -0.53654 D145 2.75461 -0.00060 -0.02056 -0.02306 -0.04360 2.71101 D146 -2.55278 -0.00029 -0.00563 -0.00725 -0.01336 -2.56614 D147 0.71806 -0.00025 -0.00841 -0.02805 -0.03665 0.68141 D148 -2.68492 -0.00112 -0.01007 -0.01238 -0.02222 -2.70714 D149 0.13376 -0.00183 -0.02291 -0.00241 -0.02533 0.10843 D150 0.32602 -0.00119 -0.00774 0.00932 0.00147 0.32749 D151 -3.13849 -0.00190 -0.02058 0.01929 -0.00165 -3.14013 D152 0.45605 -0.00098 -0.01813 0.02453 0.00667 0.46272 D153 -1.63711 -0.00001 -0.01531 0.02318 0.00788 -1.62924 D154 2.57165 -0.00086 -0.01863 0.02129 0.00266 2.57431 D155 -2.40747 -0.00086 -0.00710 0.01572 0.00909 -2.39838 D156 1.78256 0.00011 -0.00428 0.01437 0.01029 1.79285 D157 -0.29186 -0.00074 -0.00759 0.01248 0.00507 -0.28679 D158 0.11964 0.00075 0.01547 -0.01083 0.00450 0.12414 D159 2.23928 0.00050 0.01947 -0.02813 -0.00878 2.23050 D160 -1.93598 0.00010 0.01229 -0.01433 -0.00220 -1.93818 D161 2.19717 -0.00009 0.01388 -0.01213 0.00175 2.19891 D162 -1.96638 -0.00034 0.01787 -0.02943 -0.01153 -1.97791 D163 0.14155 -0.00073 0.01070 -0.01564 -0.00495 0.13660 D164 -1.99477 0.00009 0.01474 -0.01399 0.00077 -1.99400 D165 0.12487 -0.00016 0.01874 -0.03129 -0.01251 0.11236 D166 2.23280 -0.00056 0.01156 -0.01750 -0.00593 2.22687 D167 -0.57791 -0.00006 0.00372 -0.00731 -0.00359 -0.58150 D168 1.53017 0.00043 0.00405 -0.00448 -0.00043 1.52974 D169 -2.68113 0.00020 -0.00006 0.00311 0.00307 -2.67807 D170 0.90599 0.00001 0.00027 -0.00277 -0.00251 0.90348 D171 2.96014 -0.00048 0.00589 -0.01598 -0.01009 2.95005 D172 -1.19879 0.00013 0.00063 -0.00051 0.00012 -1.19867 D173 -1.20751 0.00029 0.00273 -0.00487 -0.00214 -1.20966 D174 0.84664 -0.00019 0.00836 -0.01808 -0.00972 0.83691 D175 2.97089 0.00041 0.00309 -0.00261 0.00049 2.97138 D176 2.96122 -0.00007 0.00835 -0.01993 -0.01158 2.94964 D177 -1.26782 -0.00056 0.01398 -0.03313 -0.01916 -1.28698 D178 0.85643 0.00005 0.00871 -0.01766 -0.00894 0.84749 D179 -0.78498 -0.00072 -0.00139 0.00096 -0.00044 -0.78542 D180 -2.88748 -0.00003 -0.00182 0.00431 0.00248 -2.88500 D181 1.32175 -0.00025 0.00017 -0.00100 -0.00082 1.32092 Item Value Threshold Converged? Maximum Force 0.005696 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.353535 0.001800 NO RMS Displacement 0.096240 0.001200 NO Predicted change in Energy=-2.296271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.407277 0.447941 1.805358 2 6 0 2.461517 1.323872 0.985458 3 6 0 3.400574 0.065863 0.945499 4 6 0 -0.861069 2.793326 0.638617 5 6 0 4.066500 0.470953 -1.550039 6 6 0 4.640770 -1.678158 -0.473528 7 6 0 3.594880 -0.536574 -0.495988 8 6 0 0.943089 1.082545 0.904282 9 6 0 -0.002257 1.716821 -0.146533 10 6 0 -2.374124 2.628229 0.495108 11 6 0 -2.734060 1.229619 0.976073 12 6 0 -2.197129 0.137002 0.027901 13 6 0 -0.926257 0.596547 -0.806944 14 6 0 -0.203920 -0.668890 -1.458113 15 6 0 1.296779 -0.626070 -1.556004 16 6 0 2.167076 -1.058004 -0.632446 17 6 0 1.856170 -1.804240 0.660623 18 6 0 2.785120 -1.128654 1.717688 19 1 0 -1.375989 1.159726 -1.631273 20 6 0 0.665035 2.540226 -1.267749 21 16 0 -2.033563 -1.408616 1.101176 22 6 0 -3.184300 -2.504650 0.178805 23 6 0 -4.300723 -1.632354 -0.388029 24 16 0 -3.486248 -0.262551 -1.286831 25 1 0 2.787939 2.056600 0.247664 26 1 0 2.593068 1.774331 1.975497 27 1 0 4.364025 0.381600 1.362116 28 1 0 -0.552059 3.785420 0.297233 29 1 0 -0.627100 2.737406 1.704768 30 1 0 4.119734 -0.001673 -2.536317 31 1 0 5.073012 0.824885 -1.301389 32 1 0 3.420512 1.342206 -1.636031 33 1 0 4.762403 -2.086285 -1.482149 34 1 0 4.365807 -2.503979 0.183501 35 1 0 5.613368 -1.294982 -0.146107 36 1 0 -2.877830 3.379855 1.112357 37 1 0 -2.711450 2.791770 -0.536232 38 1 0 -2.271151 1.080200 1.956388 39 1 0 -3.810789 1.084809 1.097825 40 1 0 -0.484811 -1.531470 -0.856023 41 1 0 -0.644842 -0.822825 -2.445357 42 1 0 1.704718 -0.110993 -2.419201 43 1 0 2.080835 -2.872075 0.546465 44 1 0 0.807940 -1.729147 0.938766 45 1 0 2.227296 -0.804108 2.595526 46 1 0 3.576201 -1.804754 2.049648 47 1 0 1.297258 3.326659 -0.845061 48 1 0 -0.116768 3.038416 -1.850639 49 1 0 1.263060 1.952869 -1.952150 50 1 0 -2.659398 -3.027442 -0.625880 51 1 0 -3.570147 -3.238957 0.892407 52 1 0 -4.920830 -2.174403 -1.108345 53 1 0 -4.937285 -1.242973 0.411515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4200369 0.1756599 0.1565484 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2558.7650106332 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2558.6844374680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.49D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008135 -0.001552 -0.002981 Ang= 1.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25860288. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1468. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2299 363. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2282 1103. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.87341726 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.002790378 -0.002259437 0.000682448 2 6 0.001518686 -0.000542496 0.000287158 3 6 -0.000065358 -0.001094494 0.000780766 4 6 -0.000237350 0.000023779 0.000384678 5 6 -0.000445707 0.000458718 0.000800891 6 6 -0.000066653 -0.000172122 -0.000228409 7 6 -0.000537828 -0.001410631 -0.000450659 8 6 0.001712621 -0.000527168 -0.000784487 9 6 -0.000925589 -0.001007869 0.000262022 10 6 -0.000116601 0.000548606 0.000242771 11 6 0.001164311 -0.000022349 0.000060311 12 6 0.001892151 0.000092468 -0.000110232 13 6 -0.000412865 0.002613169 0.001588064 14 6 -0.004428014 0.000154740 0.000984404 15 6 -0.002736363 -0.002372323 -0.002432911 16 6 0.000296168 0.001657054 0.002302364 17 6 0.000125697 -0.000457247 -0.000357875 18 6 0.000276958 -0.000434406 -0.000950630 19 1 0.001887810 0.000044251 -0.000000986 20 6 0.001024028 0.001873856 0.002380554 21 16 0.002615536 0.000281976 -0.001125801 22 6 -0.000331371 -0.000734571 -0.000930912 23 6 -0.000289879 0.001162649 -0.000505173 24 16 0.000074719 0.000993085 -0.000207733 25 1 -0.000271600 0.000005674 -0.000245236 26 1 -0.000361064 0.000535689 -0.001029548 27 1 0.000297611 0.000507075 0.000108467 28 1 -0.001615385 -0.000108975 0.000680220 29 1 -0.000736653 0.000038250 0.000069012 30 1 0.000089896 -0.000348241 -0.000069890 31 1 -0.000153540 -0.000155725 0.000022066 32 1 -0.000917454 -0.002134821 -0.000321245 33 1 -0.000056056 0.000007810 0.000033703 34 1 0.000545596 0.000481491 0.000004118 35 1 0.000042871 0.000349687 0.000061020 36 1 -0.000173291 -0.000242306 -0.000147968 37 1 0.000233279 0.000351703 -0.000178806 38 1 -0.001020332 -0.000057927 -0.000161577 39 1 -0.001142512 -0.000008665 -0.000235753 40 1 0.000173161 -0.000521493 0.001878451 41 1 0.000148781 -0.000618336 -0.000580823 42 1 -0.001065375 -0.001096712 -0.002961654 43 1 0.000297542 0.000402323 -0.000869888 44 1 0.000010923 -0.000630484 0.000764395 45 1 0.000450147 0.000246360 -0.000022345 46 1 -0.000261319 0.000207067 0.000347013 47 1 0.000533143 0.000745177 0.000125498 48 1 0.000754381 0.000076789 -0.000021862 49 1 0.005268393 0.002602872 0.000246910 50 1 -0.000339267 0.000444251 -0.000042723 51 1 -0.000001573 0.000149900 0.000026368 52 1 0.000005419 0.000207142 -0.000060149 53 1 0.000059550 -0.000304812 -0.000088390 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268393 RMS 0.001085033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007403571 RMS 0.001465287 Search for a local minimum. Step number 4 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 7.98D-04 DEPred=-2.30D-03 R=-3.47D-01 Trust test=-3.47D-01 RLast= 4.11D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59795. Iteration 1 RMS(Cart)= 0.05698155 RMS(Int)= 0.00063551 Iteration 2 RMS(Cart)= 0.00138076 RMS(Int)= 0.00004036 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00004036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31579 0.00161 -0.00193 0.00000 -0.00193 2.31386 R2 2.96754 -0.00311 -0.00480 0.00000 -0.00482 2.96272 R3 2.90947 -0.00140 -0.00046 0.00000 -0.00045 2.90903 R4 2.05953 0.00016 0.00022 0.00000 0.00022 2.05974 R5 2.07043 0.00055 0.00040 0.00000 0.00040 2.07083 R6 2.97509 -0.00269 -0.00303 0.00000 -0.00299 2.97210 R7 2.92873 -0.00022 -0.00119 0.00000 -0.00122 2.92751 R8 2.07138 0.00029 0.00063 0.00000 0.00063 2.07202 R9 2.99561 0.00217 -0.00252 0.00000 -0.00251 2.99310 R10 2.88899 -0.00032 0.00183 0.00000 0.00182 2.89080 R11 2.06688 -0.00036 0.00061 0.00000 0.00061 2.06749 R12 2.06538 0.00058 0.00010 0.00000 0.00010 2.06548 R13 2.89601 -0.00037 -0.00144 0.00000 -0.00144 2.89457 R14 2.06919 0.00016 0.00004 0.00000 0.00004 2.06923 R15 2.07023 -0.00011 -0.00035 0.00000 -0.00035 2.06987 R16 2.05605 0.00223 0.00247 0.00000 0.00247 2.05852 R17 2.92609 0.00074 -0.00037 0.00000 -0.00037 2.92572 R18 2.06895 -0.00007 -0.00055 0.00000 -0.00055 2.06840 R19 2.06082 0.00005 0.00123 0.00000 0.00123 2.06205 R20 2.07007 0.00024 0.00066 0.00000 0.00066 2.07073 R21 2.88400 -0.00256 -0.00195 0.00000 -0.00197 2.88204 R22 2.92767 -0.00498 -0.00113 0.00000 -0.00119 2.92648 R23 3.01465 -0.00303 -0.00736 0.00000 -0.00734 3.00731 R24 2.91557 0.00009 -0.00213 0.00000 -0.00213 2.91344 R25 2.87648 -0.00026 0.00321 0.00000 0.00320 2.87967 R26 2.06980 0.00026 0.00026 0.00000 0.00026 2.07006 R27 2.07371 -0.00003 0.00076 0.00000 0.00076 2.07447 R28 2.91602 0.00091 -0.00078 0.00000 -0.00079 2.91523 R29 2.06805 0.00048 0.00062 0.00000 0.00062 2.06866 R30 2.06590 0.00013 -0.00008 0.00000 -0.00008 2.06582 R31 3.00179 -0.00485 -0.00796 0.00000 -0.00795 2.99384 R32 3.56933 -0.00127 -0.00208 0.00000 -0.00208 3.56725 R33 3.56051 -0.00124 0.00191 0.00000 0.00190 3.56241 R34 3.01595 -0.00740 -0.01580 0.00000 -0.01581 3.00014 R35 2.06918 0.00043 -0.00034 0.00000 -0.00034 2.06884 R36 2.84309 -0.00191 0.00231 0.00000 0.00228 2.84537 R37 2.05751 0.00169 0.00070 0.00000 0.00070 2.05821 R38 2.06384 0.00058 0.00161 0.00000 0.00161 2.06545 R39 2.53318 0.00022 -0.00048 0.00000 -0.00042 2.53276 R40 2.05001 0.00223 0.00174 0.00000 0.00174 2.05174 R41 2.88179 -0.00063 -0.00109 0.00000 -0.00106 2.88073 R42 2.94988 0.00138 0.00131 0.00000 0.00131 2.95119 R43 2.07335 -0.00020 0.00030 0.00000 0.00030 2.07365 R44 2.05432 0.00084 0.00001 0.00000 0.00001 2.05434 R45 2.05893 -0.00047 -0.00005 0.00000 -0.00005 2.05888 R46 2.06415 0.00023 0.00092 0.00000 0.00092 2.06506 R47 2.06737 -0.00004 -0.00068 0.00000 -0.00068 2.06669 R48 2.06937 -0.00005 -0.00014 0.00000 -0.00014 2.06923 R49 2.04495 0.00582 0.00532 0.00000 0.00532 2.05026 R50 3.47229 -0.00130 -0.00322 0.00000 -0.00321 3.46908 R51 2.88368 -0.00061 0.00081 0.00000 0.00082 2.88449 R52 2.06694 -0.00020 0.00033 0.00000 0.00033 2.06727 R53 2.06777 0.00004 0.00059 0.00000 0.00059 2.06836 R54 3.45752 -0.00077 -0.00214 0.00000 -0.00213 3.45538 R55 2.06768 -0.00014 0.00031 0.00000 0.00031 2.06799 R56 2.06672 0.00000 0.00054 0.00000 0.00054 2.06727 A1 2.05200 0.00185 0.00954 0.00000 0.00971 2.06171 A2 1.92012 -0.00247 -0.00249 0.00000 -0.00255 1.91757 A3 1.85517 0.00160 -0.00022 0.00000 -0.00023 1.85494 A4 1.94451 -0.00005 -0.00729 0.00000 -0.00731 1.93720 A5 1.80339 -0.00062 0.00464 0.00000 0.00457 1.80796 A6 1.87480 -0.00019 -0.00466 0.00000 -0.00465 1.87016 A7 1.98630 -0.00392 -0.00337 0.00000 -0.00321 1.98309 A8 1.94690 0.00277 0.00757 0.00000 0.00749 1.95438 A9 1.85999 0.00027 -0.00145 0.00000 -0.00149 1.85850 A10 1.78265 0.00060 0.00143 0.00000 0.00142 1.78408 A11 1.92810 0.00061 0.00068 0.00000 0.00063 1.92873 A12 1.96241 -0.00038 -0.00495 0.00000 -0.00491 1.95750 A13 2.00023 -0.00073 -0.00154 0.00000 -0.00148 1.99875 A14 1.88423 0.00137 0.00203 0.00000 0.00201 1.88623 A15 1.90967 0.00021 0.00206 0.00000 0.00205 1.91173 A16 1.92653 -0.00060 0.00092 0.00000 0.00091 1.92744 A17 1.87330 0.00026 -0.00006 0.00000 -0.00008 1.87322 A18 1.86544 -0.00052 -0.00362 0.00000 -0.00361 1.86182 A19 1.92913 0.00023 0.00232 0.00000 0.00232 1.93145 A20 1.91669 0.00022 -0.00217 0.00000 -0.00216 1.91452 A21 1.98024 -0.00076 -0.00169 0.00000 -0.00169 1.97856 A22 1.87467 0.00007 0.00183 0.00000 0.00183 1.87651 A23 1.87897 -0.00005 -0.00158 0.00000 -0.00158 1.87738 A24 1.88045 0.00033 0.00147 0.00000 0.00147 1.88192 A25 1.91400 -0.00024 -0.00294 0.00000 -0.00294 1.91106 A26 1.97875 0.00098 -0.00027 0.00000 -0.00027 1.97848 A27 1.92427 0.00019 0.00439 0.00000 0.00439 1.92867 A28 1.87629 -0.00040 -0.00048 0.00000 -0.00048 1.87581 A29 1.88295 -0.00007 0.00058 0.00000 0.00058 1.88354 A30 1.88459 -0.00052 -0.00134 0.00000 -0.00134 1.88325 A31 2.00002 -0.00086 -0.00194 0.00000 -0.00193 1.99808 A32 1.93072 -0.00001 -0.00203 0.00000 -0.00209 1.92863 A33 1.66809 0.00068 0.00568 0.00000 0.00575 1.67384 A34 1.86169 0.00111 0.00534 0.00000 0.00537 1.86706 A35 2.03873 -0.00086 -0.00851 0.00000 -0.00856 2.03017 A36 1.96203 -0.00018 0.00109 0.00000 0.00108 1.96312 A37 2.06419 0.00460 0.00328 0.00000 0.00328 2.06746 A38 2.03079 0.00038 0.00025 0.00000 0.00025 2.03104 A39 2.18142 -0.00509 -0.00387 0.00000 -0.00387 2.17755 A40 1.84696 -0.00236 0.00283 0.00000 0.00277 1.84972 A41 1.94780 -0.00059 -0.00532 0.00000 -0.00536 1.94244 A42 1.80476 0.00584 0.01611 0.00000 0.01611 1.82087 A43 1.92486 0.00285 0.00713 0.00000 0.00724 1.93211 A44 2.03476 -0.00238 -0.01101 0.00000 -0.01101 2.02375 A45 1.90122 -0.00319 -0.00920 0.00000 -0.00922 1.89201 A46 1.87926 0.00035 0.00213 0.00000 0.00212 1.88138 A47 1.90513 -0.00005 0.00057 0.00000 0.00057 1.90571 A48 1.95667 -0.00036 -0.00209 0.00000 -0.00208 1.95459 A49 1.92167 0.00001 -0.00025 0.00000 -0.00025 1.92142 A50 1.94036 -0.00005 -0.00026 0.00000 -0.00025 1.94011 A51 1.86085 0.00009 -0.00014 0.00000 -0.00014 1.86071 A52 1.95429 -0.00121 -0.00146 0.00000 -0.00145 1.95283 A53 1.88439 -0.00020 -0.00167 0.00000 -0.00168 1.88270 A54 1.97120 -0.00003 0.00034 0.00000 0.00035 1.97155 A55 1.88238 0.00092 0.00461 0.00000 0.00461 1.88699 A56 1.89373 0.00101 0.00230 0.00000 0.00229 1.89601 A57 1.87419 -0.00042 -0.00405 0.00000 -0.00405 1.87015 A58 1.97848 0.00056 -0.00409 0.00000 -0.00406 1.97442 A59 1.83422 0.00141 0.00453 0.00000 0.00453 1.83876 A60 1.91861 0.00039 0.00172 0.00000 0.00172 1.92034 A61 2.05566 -0.00227 -0.00427 0.00000 -0.00428 2.05138 A62 1.81523 -0.00050 -0.00201 0.00000 -0.00203 1.81321 A63 1.85691 0.00048 0.00483 0.00000 0.00484 1.86175 A64 2.03643 0.00151 0.00408 0.00000 0.00414 2.04056 A65 2.05280 -0.00062 -0.00473 0.00000 -0.00452 2.04828 A66 1.76029 0.00038 -0.00544 0.00000 -0.00546 1.75483 A67 1.92533 -0.00039 0.01237 0.00000 0.01224 1.93757 A68 1.78836 0.00084 0.00231 0.00000 0.00229 1.79066 A69 1.86142 -0.00184 -0.01272 0.00000 -0.01269 1.84873 A70 2.04366 -0.00436 -0.01866 0.00000 -0.01846 2.02520 A71 1.86061 0.00275 0.01535 0.00000 0.01531 1.87592 A72 1.87324 -0.00064 -0.00531 0.00000 -0.00538 1.86785 A73 1.89216 0.00262 0.00932 0.00000 0.00917 1.90133 A74 1.92613 0.00054 0.00316 0.00000 0.00326 1.92939 A75 1.85882 -0.00059 -0.00258 0.00000 -0.00256 1.85627 A76 2.20631 0.00333 -0.00476 0.00000 -0.00468 2.20164 A77 2.02682 -0.00239 0.00093 0.00000 0.00091 2.02773 A78 2.04549 -0.00089 0.00247 0.00000 0.00247 2.04796 A79 2.16386 -0.00303 -0.00003 0.00000 -0.00006 2.16381 A80 1.85679 0.00040 0.00163 0.00000 0.00159 1.85839 A81 2.22623 0.00268 -0.00124 0.00000 -0.00116 2.22507 A82 1.81428 -0.00051 -0.00022 0.00000 -0.00018 1.81409 A83 1.92441 0.00012 0.00145 0.00000 0.00142 1.92583 A84 1.96030 -0.00008 -0.00333 0.00000 -0.00333 1.95697 A85 1.94961 0.00016 0.00011 0.00000 0.00005 1.94966 A86 1.95052 0.00026 0.00359 0.00000 0.00362 1.95414 A87 1.86638 0.00005 -0.00153 0.00000 -0.00153 1.86485 A88 1.80544 -0.00077 0.00280 0.00000 0.00281 1.80825 A89 1.95537 0.00076 0.00324 0.00000 0.00323 1.95860 A90 1.91866 -0.00011 -0.00463 0.00000 -0.00461 1.91404 A91 1.94962 -0.00022 0.00446 0.00000 0.00451 1.95413 A92 1.94863 0.00065 -0.00033 0.00000 -0.00038 1.94824 A93 1.88632 -0.00030 -0.00531 0.00000 -0.00531 1.88100 A94 1.93137 0.00028 0.00070 0.00000 0.00070 1.93207 A95 1.89741 0.00089 0.00013 0.00000 0.00013 1.89754 A96 1.99211 -0.00151 -0.00262 0.00000 -0.00262 1.98948 A97 1.86628 0.00022 0.00228 0.00000 0.00228 1.86856 A98 1.89143 0.00010 -0.00021 0.00000 -0.00021 1.89122 A99 1.88055 0.00011 0.00003 0.00000 0.00003 1.88058 A100 1.71999 -0.00037 -0.00272 0.00000 -0.00272 1.71727 A101 1.87934 0.00031 0.00039 0.00000 0.00039 1.87973 A102 1.93250 -0.00037 0.00109 0.00000 0.00109 1.93359 A103 1.86895 -0.00024 0.00355 0.00000 0.00355 1.87250 A104 1.92948 0.00012 -0.00228 0.00000 -0.00228 1.92720 A105 1.94752 0.00026 0.00153 0.00000 0.00153 1.94905 A106 1.90525 -0.00010 -0.00401 0.00000 -0.00401 1.90124 A107 1.85955 -0.00023 0.00329 0.00000 0.00329 1.86284 A108 1.95626 -0.00031 -0.00123 0.00000 -0.00122 1.95503 A109 1.93670 0.00058 -0.00167 0.00000 -0.00168 1.93502 A110 1.87526 -0.00004 0.00264 0.00000 0.00264 1.87790 A111 1.93016 0.00006 0.00041 0.00000 0.00041 1.93058 A112 1.90476 -0.00008 -0.00314 0.00000 -0.00314 1.90162 A113 1.69164 -0.00050 -0.00564 0.00000 -0.00565 1.68600 D1 1.35537 0.00037 -0.01516 0.00000 -0.01505 1.34032 D2 -0.65033 0.00027 -0.01988 0.00000 -0.01981 -0.67014 D3 -2.79829 -0.00112 -0.01741 0.00000 -0.01731 -2.81560 D4 -0.89506 0.00119 -0.01072 0.00000 -0.01071 -0.90577 D5 -2.90077 0.00109 -0.01545 0.00000 -0.01546 -2.91623 D6 1.23446 -0.00031 -0.01298 0.00000 -0.01297 1.22149 D7 -2.91967 0.00178 -0.00389 0.00000 -0.00385 -2.92352 D8 1.35781 0.00169 -0.00861 0.00000 -0.00860 1.34921 D9 -0.79014 0.00029 -0.00614 0.00000 -0.00611 -0.79625 D10 1.10035 0.00415 0.06653 0.00000 0.06650 1.16685 D11 -2.17104 0.00323 0.06342 0.00000 0.06334 -2.10770 D12 -2.94395 0.00220 0.06443 0.00000 0.06449 -2.87946 D13 0.06785 0.00128 0.06133 0.00000 0.06133 0.12918 D14 -0.93604 0.00162 0.05828 0.00000 0.05832 -0.87772 D15 2.07576 0.00070 0.05517 0.00000 0.05516 2.13092 D16 0.93632 -0.00275 -0.02524 0.00000 -0.02522 0.91110 D17 3.04143 -0.00192 -0.02117 0.00000 -0.02114 3.02028 D18 -1.20856 -0.00180 -0.01790 0.00000 -0.01787 -1.22642 D19 3.03711 -0.00103 -0.01692 0.00000 -0.01693 3.02018 D20 -1.14097 -0.00019 -0.01285 0.00000 -0.01285 -1.15382 D21 0.89224 -0.00007 -0.00957 0.00000 -0.00958 0.88266 D22 -1.15510 -0.00087 -0.02158 0.00000 -0.02156 -1.17667 D23 0.95000 -0.00003 -0.01750 0.00000 -0.01749 0.93251 D24 2.98321 0.00009 -0.01423 0.00000 -0.01421 2.96899 D25 1.48522 -0.00214 0.00897 0.00000 0.00908 1.49430 D26 -0.61723 -0.00181 0.00018 0.00000 0.00026 -0.61697 D27 -2.71491 -0.00186 0.00790 0.00000 0.00798 -2.70694 D28 -0.64282 0.00076 0.00827 0.00000 0.00827 -0.63454 D29 -2.74527 0.00110 -0.00051 0.00000 -0.00055 -2.74582 D30 1.44023 0.00105 0.00720 0.00000 0.00717 1.44740 D31 -2.70956 -0.00012 0.00895 0.00000 0.00900 -2.70056 D32 1.47117 0.00021 0.00016 0.00000 0.00018 1.47135 D33 -0.62651 0.00016 0.00788 0.00000 0.00789 -0.61862 D34 -2.19302 -0.00120 0.00052 0.00000 0.00047 -2.19256 D35 -0.09886 0.00046 0.00793 0.00000 0.00797 -0.09090 D36 1.94216 -0.00025 0.00366 0.00000 0.00370 1.94586 D37 1.93568 -0.00096 -0.00116 0.00000 -0.00122 1.93447 D38 -2.25334 0.00070 0.00625 0.00000 0.00628 -2.24706 D39 -0.21232 -0.00002 0.00198 0.00000 0.00201 -0.21031 D40 -0.08840 -0.00121 0.00092 0.00000 0.00087 -0.08752 D41 2.00577 0.00045 0.00833 0.00000 0.00837 2.01414 D42 -2.23640 -0.00027 0.00407 0.00000 0.00410 -2.23230 D43 1.00314 -0.00037 -0.00234 0.00000 -0.00233 1.00081 D44 3.08899 -0.00018 -0.00107 0.00000 -0.00107 3.08791 D45 -1.13647 -0.00031 -0.00214 0.00000 -0.00214 -1.13861 D46 3.13478 0.00045 -0.00007 0.00000 -0.00006 3.13472 D47 -1.06255 0.00064 0.00119 0.00000 0.00120 -1.06136 D48 0.99517 0.00050 0.00013 0.00000 0.00013 0.99531 D49 -1.12147 -0.00034 -0.00393 0.00000 -0.00393 -1.12540 D50 0.96437 -0.00015 -0.00266 0.00000 -0.00267 0.96170 D51 3.02210 -0.00029 -0.00373 0.00000 -0.00374 3.01837 D52 -3.08035 0.00035 -0.00851 0.00000 -0.00855 -3.08890 D53 1.06000 0.00010 -0.00858 0.00000 -0.00857 1.05143 D54 -1.15093 0.00004 -0.00819 0.00000 -0.00817 -1.15910 D55 1.13753 -0.00001 -0.01084 0.00000 -0.01088 1.12666 D56 -1.00530 -0.00026 -0.01091 0.00000 -0.01090 -1.01620 D57 3.06696 -0.00032 -0.01052 0.00000 -0.01050 3.05646 D58 -0.96785 -0.00008 -0.01005 0.00000 -0.01008 -0.97793 D59 -3.11069 -0.00033 -0.01012 0.00000 -0.01010 -3.12079 D60 0.96157 -0.00039 -0.00973 0.00000 -0.00971 0.95187 D61 3.14010 0.00042 0.00025 0.00000 0.00027 3.14037 D62 -0.95746 0.00009 0.00014 0.00000 0.00015 -0.95731 D63 1.29851 -0.00030 -0.00600 0.00000 -0.00603 1.29247 D64 1.04295 0.00045 0.00311 0.00000 0.00313 1.04608 D65 -3.05461 0.00013 0.00300 0.00000 0.00301 -3.05160 D66 -0.79865 -0.00026 -0.00314 0.00000 -0.00317 -0.80181 D67 -1.07223 0.00030 0.00182 0.00000 0.00184 -1.07039 D68 1.11340 -0.00003 0.00171 0.00000 0.00172 1.11512 D69 -2.91383 -0.00041 -0.00443 0.00000 -0.00446 -2.91829 D70 2.03989 0.00057 0.00844 0.00000 0.00855 2.04844 D71 -0.83385 -0.00019 0.00732 0.00000 0.00736 -0.82649 D72 -0.07522 0.00152 0.01068 0.00000 0.01073 -0.06448 D73 -2.94895 0.00076 0.00955 0.00000 0.00955 -2.93940 D74 -2.23568 0.00085 0.00936 0.00000 0.00942 -2.22626 D75 1.17377 0.00009 0.00823 0.00000 0.00823 1.18200 D76 1.12664 -0.00076 0.00831 0.00000 0.00832 1.13495 D77 -0.98248 -0.00021 0.00902 0.00000 0.00907 -0.97341 D78 3.12126 0.00361 0.02418 0.00000 0.02420 -3.13773 D79 -1.88739 -0.00015 0.01114 0.00000 0.01120 -1.87619 D80 2.28667 0.00041 0.01185 0.00000 0.01195 2.29863 D81 0.10723 0.00422 0.02702 0.00000 0.02708 0.13432 D82 -0.64761 -0.00063 -0.01893 0.00000 -0.01892 -0.66652 D83 -2.99570 -0.00108 -0.03895 0.00000 -0.03896 -3.03465 D84 1.27261 0.00119 -0.01793 0.00000 -0.01792 1.25469 D85 1.40007 -0.00211 -0.01421 0.00000 -0.01421 1.38586 D86 -0.94802 -0.00256 -0.03423 0.00000 -0.03425 -0.98227 D87 -2.96290 -0.00029 -0.01321 0.00000 -0.01321 -2.97611 D88 -2.62927 -0.00549 -0.03011 0.00000 -0.03007 -2.65934 D89 1.30582 -0.00594 -0.05013 0.00000 -0.05011 1.25571 D90 -0.70906 -0.00368 -0.02911 0.00000 -0.02907 -0.73813 D91 1.05587 0.00020 -0.00333 0.00000 -0.00333 1.05254 D92 -0.98877 -0.00077 -0.00658 0.00000 -0.00658 -0.99535 D93 -3.08835 -0.00056 -0.00499 0.00000 -0.00499 -3.09335 D94 -0.96239 0.00038 -0.01184 0.00000 -0.01184 -0.97424 D95 -3.00704 -0.00058 -0.01508 0.00000 -0.01509 -3.02212 D96 1.17656 -0.00037 -0.01350 0.00000 -0.01350 1.16306 D97 3.12942 0.00110 -0.00544 0.00000 -0.00543 3.12399 D98 1.08477 0.00013 -0.00868 0.00000 -0.00867 1.07610 D99 -1.01481 0.00034 -0.00710 0.00000 -0.00709 -1.02190 D100 -1.19557 0.00009 0.00438 0.00000 0.00437 -1.19120 D101 0.87402 0.00038 0.00812 0.00000 0.00811 0.88213 D102 2.94356 -0.00030 0.00221 0.00000 0.00220 2.94576 D103 3.01232 -0.00006 0.00256 0.00000 0.00256 3.01488 D104 -1.20127 0.00023 0.00629 0.00000 0.00630 -1.19498 D105 0.86827 -0.00045 0.00038 0.00000 0.00038 0.86865 D106 0.95405 -0.00015 0.00304 0.00000 0.00304 0.95709 D107 3.02364 0.00014 0.00678 0.00000 0.00678 3.03042 D108 -1.19001 -0.00054 0.00087 0.00000 0.00087 -1.18914 D109 0.44236 0.00034 -0.01215 0.00000 -0.01216 0.43020 D110 2.71067 -0.00111 -0.01706 0.00000 -0.01706 2.69362 D111 -1.58068 0.00036 -0.00826 0.00000 -0.00827 -1.58895 D112 -1.62842 0.00071 -0.01216 0.00000 -0.01217 -1.64059 D113 0.63989 -0.00073 -0.01707 0.00000 -0.01707 0.62283 D114 2.63172 0.00074 -0.00827 0.00000 -0.00828 2.62344 D115 2.62974 0.00020 -0.01105 0.00000 -0.01106 2.61869 D116 -1.38513 -0.00125 -0.01596 0.00000 -0.01595 -1.40108 D117 0.60670 0.00022 -0.00716 0.00000 -0.00717 0.59954 D118 0.47875 0.00027 0.02043 0.00000 0.02041 0.49916 D119 2.88143 0.00051 0.03222 0.00000 0.03225 2.91368 D120 -1.42515 -0.00132 0.02383 0.00000 0.02383 -1.40132 D121 -1.67215 -0.00029 0.02136 0.00000 0.02134 -1.65081 D122 0.73053 -0.00005 0.03315 0.00000 0.03318 0.76371 D123 2.70714 -0.00188 0.02477 0.00000 0.02476 2.73190 D124 2.56206 0.00072 0.01909 0.00000 0.01908 2.58114 D125 -1.31844 0.00096 0.03088 0.00000 0.03091 -1.28753 D126 0.65816 -0.00087 0.02250 0.00000 0.02250 0.68066 D127 2.09053 0.00037 0.00486 0.00000 0.00483 2.09536 D128 -1.97055 0.00067 0.00010 0.00000 0.00011 -1.97044 D129 0.05596 -0.00095 -0.00146 0.00000 -0.00145 0.05451 D130 -1.60539 -0.00109 -0.00793 0.00000 -0.00791 -1.61330 D131 2.55419 -0.00167 -0.00281 0.00000 -0.00283 2.55136 D132 0.37188 0.00099 0.00076 0.00000 0.00076 0.37264 D133 -0.13253 -0.00170 -0.01783 0.00000 -0.01778 -0.15031 D134 1.98839 0.00097 -0.00638 0.00000 -0.00628 1.98211 D135 -2.30859 0.00130 -0.00461 0.00000 -0.00451 -2.31310 D136 -2.52749 -0.00295 -0.03378 0.00000 -0.03380 -2.56129 D137 -0.40658 -0.00028 -0.02234 0.00000 -0.02230 -0.42888 D138 1.57963 0.00005 -0.02057 0.00000 -0.02053 1.55910 D139 1.82630 -0.00282 -0.03548 0.00000 -0.03551 1.79079 D140 -2.33597 -0.00014 -0.02404 0.00000 -0.02401 -2.35998 D141 -0.34976 0.00019 -0.02227 0.00000 -0.02224 -0.37201 D142 1.56784 0.00387 0.02660 0.00000 0.02676 1.59460 D143 -1.46779 0.00339 0.04052 0.00000 0.04061 -1.42718 D144 -0.53654 0.00118 0.01215 0.00000 0.01222 -0.52433 D145 2.71101 0.00070 0.02607 0.00000 0.02606 2.73707 D146 -2.56614 0.00008 0.00799 0.00000 0.00811 -2.55803 D147 0.68141 -0.00040 0.02191 0.00000 0.02196 0.70337 D148 -2.70714 -0.00083 0.01329 0.00000 0.01323 -2.69391 D149 0.10843 -0.00055 0.01515 0.00000 0.01515 0.12358 D150 0.32749 -0.00042 -0.00088 0.00000 -0.00085 0.32664 D151 -3.14013 -0.00014 0.00098 0.00000 0.00107 -3.13906 D152 0.46272 0.00015 -0.00399 0.00000 -0.00405 0.45867 D153 -1.62924 0.00019 -0.00471 0.00000 -0.00471 -1.63395 D154 2.57431 0.00011 -0.00159 0.00000 -0.00158 2.57273 D155 -2.39838 0.00054 -0.00543 0.00000 -0.00554 -2.40392 D156 1.79285 0.00057 -0.00616 0.00000 -0.00620 1.78665 D157 -0.28679 0.00049 -0.00303 0.00000 -0.00307 -0.28986 D158 0.12414 -0.00063 -0.00269 0.00000 -0.00264 0.12150 D159 2.23050 -0.00030 0.00525 0.00000 0.00529 2.23579 D160 -1.93818 -0.00037 0.00131 0.00000 0.00136 -1.93682 D161 2.19891 -0.00071 -0.00104 0.00000 -0.00104 2.19788 D162 -1.97791 -0.00038 0.00690 0.00000 0.00690 -1.97102 D163 0.13660 -0.00045 0.00296 0.00000 0.00296 0.13956 D164 -1.99400 -0.00036 -0.00046 0.00000 -0.00046 -1.99446 D165 0.11236 -0.00003 0.00748 0.00000 0.00747 0.11983 D166 2.22687 -0.00010 0.00354 0.00000 0.00354 2.23041 D167 -0.58150 0.00049 0.00215 0.00000 0.00214 -0.57936 D168 1.52974 0.00061 0.00025 0.00000 0.00026 1.53000 D169 -2.67807 0.00015 -0.00183 0.00000 -0.00183 -2.67990 D170 0.90348 0.00021 0.00150 0.00000 0.00151 0.90499 D171 2.95005 -0.00014 0.00604 0.00000 0.00604 2.95609 D172 -1.19867 -0.00005 -0.00007 0.00000 -0.00007 -1.19874 D173 -1.20966 0.00039 0.00128 0.00000 0.00128 -1.20837 D174 0.83691 0.00004 0.00582 0.00000 0.00582 0.84273 D175 2.97138 0.00013 -0.00029 0.00000 -0.00030 2.97109 D176 2.94964 0.00026 0.00692 0.00000 0.00692 2.95656 D177 -1.28698 -0.00010 0.01145 0.00000 0.01146 -1.27552 D178 0.84749 0.00000 0.00535 0.00000 0.00534 0.85284 D179 -0.78542 -0.00049 0.00026 0.00000 0.00027 -0.78515 D180 -2.88500 0.00002 -0.00148 0.00000 -0.00147 -2.88647 D181 1.32092 0.00010 0.00049 0.00000 0.00050 1.32142 Item Value Threshold Converged? Maximum Force 0.007404 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.210561 0.001800 NO RMS Displacement 0.057368 0.001200 NO Predicted change in Energy=-6.448608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.367537 0.427483 1.847442 2 6 0 2.450387 1.272275 1.064286 3 6 0 3.392526 0.022993 0.965913 4 6 0 -0.832430 2.789909 0.629147 5 6 0 4.016563 0.560931 -1.511522 6 6 0 4.656701 -1.623837 -0.539442 7 6 0 3.584803 -0.507302 -0.502221 8 6 0 0.931655 1.046359 0.954122 9 6 0 0.019528 1.685792 -0.121699 10 6 0 -2.345944 2.650492 0.456047 11 6 0 -2.745075 1.264139 0.946822 12 6 0 -2.204408 0.150462 0.026362 13 6 0 -0.918368 0.587084 -0.789341 14 6 0 -0.211304 -0.669864 -1.453144 15 6 0 1.288832 -0.602440 -1.563573 16 6 0 2.169137 -1.052607 -0.658719 17 6 0 1.874388 -1.858341 0.601343 18 6 0 2.794683 -1.212086 1.685008 19 1 0 -1.344702 1.163564 -1.616663 20 6 0 0.740062 2.458159 -1.244733 21 16 0 -2.064586 -1.379987 1.122545 22 6 0 -3.204550 -2.479463 0.194296 23 6 0 -4.305116 -1.607660 -0.404566 24 16 0 -3.471419 -0.254966 -1.309338 25 1 0 2.782178 2.042234 0.367788 26 1 0 2.578160 1.674534 2.075581 27 1 0 4.355523 0.325037 1.394444 28 1 0 -0.497086 3.771714 0.281887 29 1 0 -0.622083 2.747648 1.700889 30 1 0 4.079829 0.137284 -2.519254 31 1 0 5.011390 0.936433 -1.248717 32 1 0 3.339275 1.412995 -1.555014 33 1 0 4.776267 -1.981317 -1.567037 34 1 0 4.405036 -2.486010 0.080248 35 1 0 5.625075 -1.237661 -0.202007 36 1 0 -2.848879 3.419833 1.051976 37 1 0 -2.656732 2.806965 -0.585109 38 1 0 -2.312489 1.122794 1.942431 39 1 0 -3.826923 1.141601 1.045020 40 1 0 -0.483526 -1.546143 -0.866377 41 1 0 -0.662717 -0.807228 -2.439034 42 1 0 1.682424 -0.043047 -2.406773 43 1 0 2.116048 -2.916875 0.442483 44 1 0 0.824572 -1.813199 0.880001 45 1 0 2.238697 -0.938068 2.581015 46 1 0 3.599166 -1.887970 1.985286 47 1 0 1.383464 3.237455 -0.826654 48 1 0 -0.010868 2.959610 -1.864134 49 1 0 1.340912 1.831706 -1.895624 50 1 0 -2.669864 -3.015279 -0.595479 51 1 0 -3.607328 -3.206313 0.906655 52 1 0 -4.918517 -2.158254 -1.124395 53 1 0 -4.952937 -1.204634 0.379416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4221687 0.1755302 0.1571460 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2560.6851133946 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2560.6041862150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003317 -0.000617 -0.001214 Ang= 0.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004822 0.000935 0.001766 Ang= -0.60 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2892 1753. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2908 1317. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87504477 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.001565741 0.000611076 0.003027939 2 6 -0.000005396 -0.000602366 -0.000638515 3 6 0.000555973 -0.001273300 0.000485476 4 6 -0.000170220 -0.000035511 -0.000544454 5 6 -0.000628330 0.000665932 -0.000099946 6 6 0.000281563 -0.000247323 -0.000036897 7 6 0.000186912 -0.000894199 -0.000672877 8 6 0.001953415 -0.000864315 -0.000760994 9 6 0.000163782 0.000190712 0.000126577 10 6 -0.000020198 0.000329210 0.000340466 11 6 0.000243431 -0.000045195 -0.000534756 12 6 0.002429272 0.000783640 -0.000451380 13 6 -0.000804936 0.000887898 0.000143919 14 6 -0.001815527 0.000987011 0.000483467 15 6 -0.001215165 -0.001599557 0.000393199 16 6 0.000445193 0.001570457 0.002379387 17 6 -0.001005440 -0.000825374 -0.000880188 18 6 0.000326977 -0.001041610 -0.000813329 19 1 0.001101348 -0.000707708 0.000190823 20 6 0.000718706 0.000319169 0.000565609 21 16 0.003272454 0.000714589 -0.001397526 22 6 0.000498775 -0.001205204 -0.000680444 23 6 -0.000436179 0.000632741 0.000820515 24 16 -0.000669055 0.001464512 0.000474130 25 1 -0.000197689 0.000549074 -0.000112405 26 1 -0.000178226 0.000115122 -0.000316617 27 1 0.000453058 0.000181843 -0.000047364 28 1 -0.001189028 -0.000316146 0.000537036 29 1 -0.000514488 0.000223829 0.000267099 30 1 0.000113349 -0.000049143 0.000072816 31 1 0.000041887 -0.000156607 -0.000347300 32 1 -0.000093881 0.000015273 -0.000255270 33 1 0.000249693 0.000265156 0.000102621 34 1 0.000435211 0.000213889 -0.000360921 35 1 -0.000049161 -0.000091344 -0.000032815 36 1 -0.000068507 -0.000120782 -0.000142498 37 1 -0.000099412 0.000380264 0.000030469 38 1 -0.000536617 0.000083518 -0.000262777 39 1 -0.000885854 -0.000223495 -0.000332475 40 1 -0.000524763 -0.000071230 0.001540242 41 1 0.000328074 0.000276302 -0.000277263 42 1 -0.000533187 -0.000669417 -0.000841120 43 1 0.000132818 0.000361619 -0.001039632 44 1 -0.001244081 -0.001049964 0.000939918 45 1 -0.000245588 -0.000753867 -0.000129448 46 1 -0.000277761 -0.000142495 0.000716299 47 1 0.000217234 0.000386564 -0.000199264 48 1 0.000406587 0.000028317 -0.000361488 49 1 0.000923073 0.000238996 -0.000083753 50 1 -0.000387023 0.000553522 -0.000217161 51 1 -0.000303977 -0.000062923 -0.000212633 52 1 0.000088580 0.000254882 -0.000257283 53 1 0.000098064 -0.000236041 -0.000297214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003272454 RMS 0.000764392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005265942 RMS 0.000814007 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00257 0.00278 0.00299 Eigenvalues --- 0.00318 0.00345 0.00404 0.00648 0.00788 Eigenvalues --- 0.00929 0.01083 0.01272 0.01429 0.01591 Eigenvalues --- 0.01722 0.02282 0.02517 0.02758 0.03008 Eigenvalues --- 0.03358 0.03681 0.03955 0.04018 0.04109 Eigenvalues --- 0.04248 0.04344 0.04348 0.04542 0.04633 Eigenvalues --- 0.04745 0.04820 0.04878 0.04985 0.05066 Eigenvalues --- 0.05097 0.05200 0.05208 0.05224 0.05451 Eigenvalues --- 0.05530 0.05592 0.05604 0.05661 0.05749 Eigenvalues --- 0.05865 0.05881 0.05920 0.06371 0.06414 Eigenvalues --- 0.06529 0.06857 0.07245 0.07593 0.07656 Eigenvalues --- 0.07879 0.07939 0.08158 0.08184 0.08616 Eigenvalues --- 0.08756 0.09334 0.09444 0.09642 0.09839 Eigenvalues --- 0.10084 0.10193 0.10448 0.10481 0.10843 Eigenvalues --- 0.10925 0.11053 0.11454 0.11964 0.12540 Eigenvalues --- 0.13216 0.14093 0.15146 0.15822 0.15941 Eigenvalues --- 0.15960 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16815 0.18174 Eigenvalues --- 0.18759 0.18961 0.19918 0.20336 0.20456 Eigenvalues --- 0.21655 0.21776 0.22091 0.23484 0.24246 Eigenvalues --- 0.24483 0.24687 0.24791 0.25414 0.25486 Eigenvalues --- 0.26309 0.26483 0.27079 0.27311 0.27557 Eigenvalues --- 0.27790 0.27855 0.28567 0.28773 0.29179 Eigenvalues --- 0.29386 0.29412 0.30034 0.30724 0.32200 Eigenvalues --- 0.33219 0.33610 0.33682 0.33732 0.33778 Eigenvalues --- 0.33845 0.33909 0.33947 0.33957 0.33994 Eigenvalues --- 0.34031 0.34039 0.34072 0.34080 0.34084 Eigenvalues --- 0.34112 0.34137 0.34150 0.34170 0.34200 Eigenvalues --- 0.34224 0.34330 0.34350 0.34357 0.34411 Eigenvalues --- 0.34807 0.34954 0.35134 0.35275 0.37732 Eigenvalues --- 0.40245 0.53977 0.86877 RFO step: Lambda=-1.17296148D-03 EMin= 2.29815057D-03 Quartic linear search produced a step of -0.01072. Iteration 1 RMS(Cart)= 0.02809090 RMS(Int)= 0.00025045 Iteration 2 RMS(Cart)= 0.00037781 RMS(Int)= 0.00002371 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31386 0.00344 -0.00001 0.00471 0.00470 2.31856 R2 2.96272 -0.00166 -0.00003 -0.00069 -0.00074 2.96198 R3 2.90903 -0.00115 0.00000 -0.00075 -0.00075 2.90827 R4 2.05974 -0.00005 0.00000 -0.00030 -0.00030 2.05945 R5 2.07083 0.00021 0.00000 0.00065 0.00066 2.07149 R6 2.97210 -0.00053 -0.00002 0.00145 0.00137 2.97347 R7 2.92751 -0.00012 -0.00001 -0.00069 -0.00073 2.92679 R8 2.07202 0.00005 0.00000 -0.00017 -0.00017 2.07185 R9 2.99310 0.00130 -0.00002 0.00341 0.00340 2.99650 R10 2.89080 -0.00028 0.00001 -0.00242 -0.00243 2.88837 R11 2.06749 -0.00031 0.00000 -0.00053 -0.00053 2.06696 R12 2.06548 0.00060 0.00000 0.00148 0.00148 2.06696 R13 2.89457 0.00034 -0.00001 0.00191 0.00190 2.89647 R14 2.06923 0.00011 0.00000 0.00029 0.00030 2.06953 R15 2.06987 0.00008 0.00000 0.00043 0.00043 2.07030 R16 2.05852 0.00012 0.00002 -0.00065 -0.00064 2.05789 R17 2.92572 0.00054 0.00000 0.00142 0.00142 2.92714 R18 2.06840 0.00016 0.00000 0.00081 0.00080 2.06920 R19 2.06205 -0.00033 0.00001 -0.00099 -0.00098 2.06106 R20 2.07073 -0.00004 0.00000 -0.00040 -0.00039 2.07034 R21 2.88204 0.00020 -0.00001 0.00039 0.00039 2.88243 R22 2.92648 -0.00162 -0.00001 -0.00315 -0.00316 2.92332 R23 3.00731 -0.00174 -0.00005 0.00094 0.00093 3.00824 R24 2.91344 0.00101 -0.00002 0.00378 0.00377 2.91721 R25 2.87967 0.00002 0.00002 -0.00094 -0.00092 2.87875 R26 2.07006 0.00013 0.00000 0.00018 0.00018 2.07024 R27 2.07447 -0.00033 0.00001 -0.00118 -0.00118 2.07329 R28 2.91523 0.00166 -0.00001 0.00388 0.00386 2.91909 R29 2.06866 0.00030 0.00000 0.00063 0.00063 2.06929 R30 2.06582 0.00019 0.00000 0.00082 0.00082 2.06664 R31 2.99384 -0.00527 -0.00006 -0.00766 -0.00772 2.98612 R32 3.56725 -0.00119 -0.00001 -0.00439 -0.00440 3.56285 R33 3.56241 -0.00132 0.00001 -0.00580 -0.00579 3.55663 R34 3.00014 -0.00395 -0.00011 -0.00143 -0.00154 2.99860 R35 2.06884 0.00074 0.00000 0.00228 0.00228 2.07112 R36 2.84537 -0.00308 0.00002 -0.00849 -0.00847 2.83690 R37 2.05821 0.00151 0.00001 0.00222 0.00222 2.06043 R38 2.06545 0.00006 0.00001 -0.00020 -0.00019 2.06526 R39 2.53276 -0.00100 0.00000 -0.00044 -0.00044 2.53232 R40 2.05174 0.00062 0.00001 0.00059 0.00061 2.05235 R41 2.88073 -0.00093 -0.00001 -0.00197 -0.00193 2.87880 R42 2.95119 -0.00065 0.00001 -0.00666 -0.00662 2.94457 R43 2.07365 -0.00040 0.00000 -0.00100 -0.00100 2.07265 R44 2.05434 0.00181 0.00000 0.00279 0.00279 2.05713 R45 2.05888 0.00031 0.00000 0.00073 0.00073 2.05960 R46 2.06506 -0.00001 0.00001 -0.00017 -0.00016 2.06490 R47 2.06669 0.00020 0.00000 0.00093 0.00092 2.06761 R48 2.06923 0.00010 0.00000 0.00044 0.00044 2.06967 R49 2.05026 0.00094 0.00004 -0.00026 -0.00022 2.05004 R50 3.46908 -0.00061 -0.00002 -0.00194 -0.00196 3.46712 R51 2.88449 -0.00079 0.00001 -0.00371 -0.00370 2.88079 R52 2.06727 -0.00019 0.00000 -0.00036 -0.00036 2.06691 R53 2.06836 -0.00014 0.00000 -0.00062 -0.00061 2.06775 R54 3.45538 -0.00059 -0.00002 -0.00217 -0.00218 3.45320 R55 2.06799 -0.00019 0.00000 -0.00055 -0.00054 2.06745 R56 2.06727 -0.00010 0.00000 -0.00037 -0.00037 2.06690 A1 2.06171 -0.00244 0.00007 -0.01243 -0.01236 2.04935 A2 1.91757 0.00066 -0.00002 0.00134 0.00132 1.91889 A3 1.85494 0.00039 0.00000 0.00438 0.00439 1.85933 A4 1.93720 0.00145 -0.00005 0.00736 0.00731 1.94451 A5 1.80796 0.00044 0.00003 0.00104 0.00107 1.80903 A6 1.87016 -0.00046 -0.00003 -0.00101 -0.00105 1.86910 A7 1.98309 0.00100 -0.00003 0.00084 0.00084 1.98393 A8 1.95438 -0.00158 0.00006 -0.01056 -0.01046 1.94392 A9 1.85850 0.00004 -0.00001 0.00152 0.00148 1.85999 A10 1.78408 0.00049 0.00001 0.01064 0.01057 1.79465 A11 1.92873 -0.00060 0.00001 -0.00414 -0.00411 1.92462 A12 1.95750 0.00068 -0.00004 0.00169 0.00167 1.95917 A13 1.99875 -0.00076 -0.00001 -0.00336 -0.00346 1.99529 A14 1.88623 0.00123 0.00001 0.01307 0.01310 1.89933 A15 1.91173 0.00004 0.00001 -0.00375 -0.00373 1.90799 A16 1.92744 -0.00019 0.00001 0.00059 0.00062 1.92806 A17 1.87322 0.00001 0.00000 -0.00514 -0.00516 1.86806 A18 1.86182 -0.00032 -0.00003 -0.00162 -0.00165 1.86017 A19 1.93145 -0.00022 0.00002 -0.00195 -0.00193 1.92952 A20 1.91452 0.00049 -0.00002 0.00422 0.00420 1.91872 A21 1.97856 0.00018 -0.00001 0.00137 0.00136 1.97992 A22 1.87651 -0.00011 0.00001 -0.00112 -0.00111 1.87540 A23 1.87738 0.00000 -0.00001 -0.00022 -0.00023 1.87716 A24 1.88192 -0.00036 0.00001 -0.00254 -0.00253 1.87939 A25 1.91106 0.00039 -0.00002 0.00403 0.00401 1.91507 A26 1.97848 0.00067 0.00000 0.00369 0.00369 1.98217 A27 1.92867 -0.00035 0.00003 -0.00403 -0.00399 1.92467 A28 1.87581 -0.00048 0.00000 -0.00210 -0.00212 1.87369 A29 1.88354 -0.00010 0.00000 -0.00136 -0.00135 1.88219 A30 1.88325 -0.00016 -0.00001 -0.00047 -0.00047 1.88278 A31 1.99808 -0.00006 -0.00001 -0.00523 -0.00521 1.99288 A32 1.92863 0.00042 -0.00001 0.00698 0.00698 1.93560 A33 1.67384 -0.00041 0.00004 -0.00087 -0.00089 1.67296 A34 1.86706 -0.00052 0.00004 -0.00534 -0.00532 1.86174 A35 2.03017 0.00079 -0.00006 0.00601 0.00597 2.03614 A36 1.96312 -0.00016 0.00001 -0.00061 -0.00058 1.96254 A37 2.06746 -0.00019 0.00002 0.00011 0.00008 2.06754 A38 2.03104 0.00086 0.00000 0.00403 0.00399 2.03503 A39 2.17755 -0.00071 -0.00003 -0.00585 -0.00588 2.17167 A40 1.84972 -0.00136 0.00002 -0.00940 -0.00938 1.84034 A41 1.94244 0.00006 -0.00004 0.00322 0.00311 1.94555 A42 1.82087 0.00189 0.00012 0.01069 0.01080 1.83167 A43 1.93211 0.00020 0.00005 -0.00560 -0.00555 1.92656 A44 2.02375 0.00016 -0.00008 0.00064 0.00059 2.02434 A45 1.89201 -0.00085 -0.00007 0.00141 0.00131 1.89332 A46 1.88138 -0.00035 0.00002 -0.00033 -0.00038 1.88100 A47 1.90571 -0.00008 0.00000 -0.00051 -0.00047 1.90524 A48 1.95459 0.00016 -0.00002 -0.00054 -0.00055 1.95403 A49 1.92142 0.00023 0.00000 0.00159 0.00160 1.92302 A50 1.94011 0.00011 0.00000 -0.00056 -0.00053 1.93958 A51 1.86071 -0.00005 0.00000 0.00040 0.00039 1.86110 A52 1.95283 -0.00031 -0.00001 -0.00251 -0.00256 1.95027 A53 1.88270 -0.00043 -0.00001 -0.00128 -0.00127 1.88143 A54 1.97155 -0.00019 0.00000 -0.00561 -0.00560 1.96595 A55 1.88699 0.00051 0.00003 0.00297 0.00299 1.88998 A56 1.89601 0.00056 0.00002 0.00626 0.00630 1.90231 A57 1.87015 -0.00011 -0.00003 0.00056 0.00050 1.87065 A58 1.97442 -0.00006 -0.00003 -0.00165 -0.00170 1.97271 A59 1.83876 0.00236 0.00003 0.01038 0.01043 1.84918 A60 1.92034 -0.00001 0.00001 -0.00082 -0.00079 1.91954 A61 2.05138 -0.00267 -0.00003 -0.00897 -0.00899 2.04240 A62 1.81321 0.00055 -0.00001 0.00417 0.00416 1.81737 A63 1.86175 -0.00018 0.00003 -0.00348 -0.00346 1.85829 A64 2.04056 0.00114 0.00003 -0.00467 -0.00474 2.03582 A65 2.04828 0.00155 -0.00004 0.00055 0.00042 2.04870 A66 1.75483 -0.00020 -0.00004 0.01127 0.01123 1.76606 A67 1.93757 -0.00343 0.00009 -0.01116 -0.01113 1.92644 A68 1.79066 0.00100 0.00002 0.00564 0.00570 1.79636 A69 1.84873 0.00030 -0.00009 0.00389 0.00380 1.85253 A70 2.02520 -0.00118 -0.00014 -0.00228 -0.00237 2.02283 A71 1.87592 -0.00036 0.00011 -0.00012 -0.00003 1.87589 A72 1.86785 0.00091 -0.00004 0.00491 0.00486 1.87271 A73 1.90133 0.00107 0.00007 0.00172 0.00179 1.90312 A74 1.92939 -0.00031 0.00002 -0.00619 -0.00618 1.92320 A75 1.85627 -0.00007 -0.00002 0.00253 0.00252 1.85878 A76 2.20164 -0.00116 -0.00004 -0.00341 -0.00343 2.19821 A77 2.02773 0.00015 0.00001 -0.00194 -0.00195 2.02578 A78 2.04796 0.00102 0.00002 0.00448 0.00447 2.05244 A79 2.16381 0.00040 0.00000 -0.00420 -0.00423 2.15957 A80 1.85839 0.00112 0.00001 0.00620 0.00615 1.86454 A81 2.22507 -0.00163 -0.00001 -0.00495 -0.00493 2.22013 A82 1.81409 -0.00039 0.00000 0.00104 0.00099 1.81509 A83 1.92583 -0.00010 0.00001 -0.00470 -0.00469 1.92114 A84 1.95697 0.00035 -0.00002 0.00657 0.00657 1.96354 A85 1.94966 -0.00031 0.00000 -0.00382 -0.00383 1.94583 A86 1.95414 0.00009 0.00003 -0.00362 -0.00358 1.95056 A87 1.86485 0.00033 -0.00001 0.00423 0.00421 1.86907 A88 1.80825 0.00032 0.00002 0.00279 0.00269 1.81095 A89 1.95860 -0.00020 0.00002 -0.00346 -0.00342 1.95519 A90 1.91404 0.00031 -0.00003 0.00723 0.00724 1.92129 A91 1.95413 0.00004 0.00003 -0.00531 -0.00522 1.94891 A92 1.94824 -0.00057 0.00000 -0.00238 -0.00240 1.94585 A93 1.88100 0.00010 -0.00004 0.00129 0.00123 1.88223 A94 1.93207 0.00020 0.00001 0.00153 0.00153 1.93360 A95 1.89754 0.00072 0.00000 0.00526 0.00526 1.90280 A96 1.98948 -0.00014 -0.00002 -0.00085 -0.00086 1.98862 A97 1.86856 -0.00018 0.00002 -0.00028 -0.00028 1.86828 A98 1.89122 -0.00021 0.00000 -0.00291 -0.00291 1.88831 A99 1.88058 -0.00040 0.00000 -0.00284 -0.00284 1.87774 A100 1.71727 -0.00016 -0.00002 0.00220 0.00219 1.71945 A101 1.87973 0.00048 0.00000 0.00159 0.00159 1.88132 A102 1.93359 -0.00061 0.00001 -0.00517 -0.00517 1.92843 A103 1.87250 -0.00020 0.00003 -0.00173 -0.00171 1.87080 A104 1.92720 0.00033 -0.00002 0.00509 0.00508 1.93228 A105 1.94905 -0.00014 0.00001 -0.00242 -0.00241 1.94664 A106 1.90124 0.00011 -0.00003 0.00229 0.00226 1.90350 A107 1.86284 -0.00097 0.00002 -0.00333 -0.00331 1.85953 A108 1.95503 -0.00018 -0.00001 -0.00121 -0.00123 1.95380 A109 1.93502 0.00087 -0.00001 0.00503 0.00502 1.94004 A110 1.87790 0.00021 0.00002 -0.00120 -0.00119 1.87671 A111 1.93058 0.00012 0.00000 -0.00149 -0.00148 1.92909 A112 1.90162 -0.00007 -0.00002 0.00188 0.00185 1.90347 A113 1.68600 0.00036 -0.00004 0.00495 0.00492 1.69092 D1 1.34032 0.00067 -0.00011 0.00434 0.00422 1.34454 D2 -0.67014 0.00046 -0.00014 -0.00263 -0.00271 -0.67284 D3 -2.81560 0.00056 -0.00013 0.00073 0.00062 -2.81498 D4 -0.90577 0.00011 -0.00008 0.00350 0.00340 -0.90237 D5 -2.91623 -0.00010 -0.00011 -0.00347 -0.00353 -2.91976 D6 1.22149 0.00000 -0.00009 -0.00011 -0.00020 1.22129 D7 -2.92352 0.00011 -0.00003 0.00165 0.00159 -2.92192 D8 1.34921 -0.00010 -0.00006 -0.00532 -0.00533 1.34388 D9 -0.79625 0.00000 -0.00004 -0.00196 -0.00201 -0.79826 D10 1.16685 -0.00025 0.00048 0.01458 0.01508 1.18193 D11 -2.10770 -0.00056 0.00046 -0.00093 -0.00043 -2.10812 D12 -2.87946 -0.00008 0.00046 0.01246 0.01291 -2.86655 D13 0.12918 -0.00039 0.00044 -0.00305 -0.00260 0.12658 D14 -0.87772 0.00027 0.00042 0.01510 0.01553 -0.86220 D15 2.13092 -0.00004 0.00040 -0.00041 0.00001 2.13093 D16 0.91110 0.00052 -0.00018 -0.01061 -0.01079 0.90031 D17 3.02028 0.00011 -0.00015 -0.01602 -0.01618 3.00410 D18 -1.22642 -0.00013 -0.00013 -0.01498 -0.01511 -1.24154 D19 3.02018 -0.00056 -0.00012 -0.01611 -0.01622 3.00397 D20 -1.15382 -0.00097 -0.00009 -0.02152 -0.02161 -1.17544 D21 0.88266 -0.00121 -0.00007 -0.02049 -0.02054 0.86212 D22 -1.17667 0.00023 -0.00016 -0.01017 -0.01033 -1.18700 D23 0.93251 -0.00018 -0.00013 -0.01559 -0.01572 0.91679 D24 2.96899 -0.00042 -0.00010 -0.01455 -0.01465 2.95434 D25 1.49430 0.00092 0.00006 0.02361 0.02367 1.51798 D26 -0.61697 0.00078 0.00000 0.03009 0.03008 -0.58689 D27 -2.70694 0.00058 0.00006 0.02582 0.02585 -2.68108 D28 -0.63454 0.00023 0.00006 0.02146 0.02159 -0.61295 D29 -2.74582 0.00009 0.00000 0.02794 0.02799 -2.71783 D30 1.44740 -0.00011 0.00005 0.02367 0.02377 1.47117 D31 -2.70056 0.00034 0.00006 0.01937 0.01946 -2.68110 D32 1.47135 0.00020 0.00000 0.02585 0.02586 1.49721 D33 -0.61862 -0.00001 0.00006 0.02158 0.02164 -0.59698 D34 -2.19256 0.00064 0.00000 0.03671 0.03672 -2.15583 D35 -0.09090 0.00007 0.00006 0.02590 0.02596 -0.06494 D36 1.94586 0.00017 0.00003 0.03516 0.03522 1.98108 D37 1.93447 0.00048 -0.00001 0.02829 0.02828 1.96274 D38 -2.24706 -0.00008 0.00004 0.01748 0.01751 -2.22955 D39 -0.21031 0.00001 0.00001 0.02674 0.02678 -0.18353 D40 -0.08752 0.00017 0.00001 0.02500 0.02501 -0.06252 D41 2.01414 -0.00040 0.00006 0.01419 0.01425 2.02838 D42 -2.23230 -0.00031 0.00003 0.02345 0.02351 -2.20879 D43 1.00081 -0.00048 -0.00002 -0.01471 -0.01472 0.98609 D44 3.08791 -0.00046 -0.00001 -0.01329 -0.01329 3.07463 D45 -1.13861 -0.00047 -0.00002 -0.01344 -0.01344 -1.15205 D46 3.13472 0.00044 0.00000 0.00053 0.00053 3.13525 D47 -1.06136 0.00046 0.00001 0.00196 0.00196 -1.05940 D48 0.99531 0.00044 0.00000 0.00180 0.00181 0.99711 D49 -1.12540 -0.00004 -0.00003 -0.00400 -0.00402 -1.12942 D50 0.96170 -0.00002 -0.00002 -0.00257 -0.00259 0.95911 D51 3.01837 -0.00003 -0.00003 -0.00272 -0.00274 3.01563 D52 -3.08890 0.00010 -0.00006 0.00727 0.00724 -3.08166 D53 1.05143 -0.00001 -0.00006 0.00570 0.00562 1.05705 D54 -1.15910 0.00005 -0.00006 0.00652 0.00643 -1.15267 D55 1.12666 0.00007 -0.00008 0.00721 0.00717 1.13382 D56 -1.01620 -0.00004 -0.00008 0.00564 0.00555 -1.01065 D57 3.05646 0.00002 -0.00008 0.00646 0.00636 3.06282 D58 -0.97793 0.00006 -0.00007 0.00653 0.00649 -0.97144 D59 -3.12079 -0.00004 -0.00007 0.00496 0.00487 -3.11592 D60 0.95187 0.00002 -0.00007 0.00578 0.00568 0.95755 D61 3.14037 0.00002 0.00000 0.01052 0.01050 -3.13231 D62 -0.95731 -0.00014 0.00000 0.00487 0.00487 -0.95243 D63 1.29247 0.00037 -0.00004 0.00811 0.00810 1.30058 D64 1.04608 -0.00007 0.00002 0.00792 0.00792 1.05400 D65 -3.05160 -0.00023 0.00002 0.00228 0.00229 -3.04930 D66 -0.80181 0.00027 -0.00002 0.00552 0.00552 -0.79629 D67 -1.07039 -0.00008 0.00001 0.00889 0.00889 -1.06150 D68 1.11512 -0.00024 0.00001 0.00325 0.00326 1.11838 D69 -2.91829 0.00027 -0.00003 0.00649 0.00649 -2.91180 D70 2.04844 0.00026 0.00006 -0.00159 -0.00153 2.04690 D71 -0.82649 0.00090 0.00005 0.00968 0.00975 -0.81674 D72 -0.06448 0.00026 0.00008 0.00268 0.00275 -0.06173 D73 -2.93940 0.00090 0.00007 0.01395 0.01403 -2.92537 D74 -2.22626 0.00047 0.00007 0.00565 0.00570 -2.22057 D75 1.18200 0.00111 0.00006 0.01691 0.01698 1.19898 D76 1.13495 -0.00080 0.00006 -0.00807 -0.00799 1.12697 D77 -0.97341 -0.00015 0.00006 -0.00308 -0.00302 -0.97643 D78 -3.13773 0.00072 0.00017 -0.00079 -0.00061 -3.13833 D79 -1.87619 -0.00043 0.00008 0.00740 0.00751 -1.86868 D80 2.29863 0.00022 0.00008 0.01239 0.01248 2.31111 D81 0.13432 0.00109 0.00019 0.01468 0.01489 0.14921 D82 -0.66652 -0.00065 -0.00014 -0.01776 -0.01788 -0.68441 D83 -3.03465 0.00176 -0.00028 0.00628 0.00604 -3.02862 D84 1.25469 0.00085 -0.00013 -0.00600 -0.00613 1.24856 D85 1.38586 -0.00217 -0.00010 -0.03100 -0.03111 1.35475 D86 -0.98227 0.00024 -0.00025 -0.00697 -0.00719 -0.98946 D87 -2.97611 -0.00067 -0.00010 -0.01924 -0.01936 -2.99547 D88 -2.65934 -0.00246 -0.00022 -0.03316 -0.03337 -2.69271 D89 1.25571 -0.00005 -0.00036 -0.00913 -0.00945 1.24627 D90 -0.73813 -0.00096 -0.00021 -0.02140 -0.02162 -0.75975 D91 1.05254 -0.00007 -0.00002 0.01037 0.01035 1.06289 D92 -0.99535 -0.00040 -0.00005 0.00667 0.00662 -0.98872 D93 -3.09335 -0.00030 -0.00004 0.00710 0.00707 -3.08628 D94 -0.97424 0.00025 -0.00009 0.01445 0.01436 -0.95987 D95 -3.02212 -0.00008 -0.00011 0.01075 0.01063 -3.01149 D96 1.16306 0.00002 -0.00010 0.01118 0.01107 1.17413 D97 3.12399 0.00058 -0.00004 0.02031 0.02027 -3.13892 D98 1.07610 0.00025 -0.00006 0.01661 0.01654 1.09264 D99 -1.02190 0.00035 -0.00005 0.01704 0.01699 -1.00492 D100 -1.19120 -0.00018 0.00003 -0.01254 -0.01246 -1.20366 D101 0.88213 -0.00001 0.00006 -0.01119 -0.01111 0.87102 D102 2.94576 -0.00053 0.00002 -0.01466 -0.01462 2.93114 D103 3.01488 0.00000 0.00002 -0.01263 -0.01258 3.00229 D104 -1.19498 0.00017 0.00005 -0.01128 -0.01123 -1.20621 D105 0.86865 -0.00035 0.00000 -0.01475 -0.01474 0.85391 D106 0.95709 -0.00014 0.00002 -0.01379 -0.01375 0.94334 D107 3.03042 0.00003 0.00005 -0.01243 -0.01239 3.01803 D108 -1.18914 -0.00050 0.00001 -0.01591 -0.01590 -1.20504 D109 0.43020 0.00049 -0.00009 0.01769 0.01761 0.44781 D110 2.69362 -0.00118 -0.00012 0.01299 0.01287 2.70648 D111 -1.58895 -0.00015 -0.00006 0.01403 0.01397 -1.57498 D112 -1.64059 0.00088 -0.00009 0.01886 0.01879 -1.62180 D113 0.62283 -0.00079 -0.00012 0.01417 0.01405 0.63688 D114 2.62344 0.00023 -0.00006 0.01520 0.01516 2.63860 D115 2.61869 0.00044 -0.00008 0.01331 0.01322 2.63191 D116 -1.40108 -0.00123 -0.00012 0.00861 0.00849 -1.39260 D117 0.59954 -0.00020 -0.00005 0.00964 0.00959 0.60913 D118 0.49916 0.00014 0.00015 -0.00600 -0.00590 0.49327 D119 2.91368 -0.00016 0.00023 -0.02383 -0.02355 2.89013 D120 -1.40132 -0.00069 0.00017 -0.02101 -0.02084 -1.42216 D121 -1.65081 -0.00086 0.00015 -0.01155 -0.01144 -1.66224 D122 0.76371 -0.00116 0.00024 -0.02938 -0.02909 0.73462 D123 2.73190 -0.00169 0.00018 -0.02655 -0.02638 2.70552 D124 2.58114 0.00044 0.00014 -0.00523 -0.00513 2.57600 D125 -1.28753 0.00014 0.00022 -0.02306 -0.02279 -1.31032 D126 0.68066 -0.00039 0.00016 -0.02023 -0.02008 0.66058 D127 2.09536 0.00010 0.00004 0.00084 0.00090 2.09626 D128 -1.97044 0.00007 0.00000 0.00094 0.00089 -1.96955 D129 0.05451 -0.00093 -0.00001 -0.00155 -0.00155 0.05296 D130 -1.61330 -0.00153 -0.00006 -0.00889 -0.00896 -1.62226 D131 2.55136 -0.00176 -0.00002 -0.00893 -0.00895 2.54241 D132 0.37264 0.00113 0.00001 0.00102 0.00102 0.37366 D133 -0.15031 -0.00083 -0.00013 -0.00020 -0.00034 -0.15065 D134 1.98211 -0.00051 -0.00005 0.00040 0.00035 1.98246 D135 -2.31310 -0.00032 -0.00003 0.00562 0.00558 -2.30752 D136 -2.56129 -0.00032 -0.00024 0.02013 0.01987 -2.54142 D137 -0.42888 0.00000 -0.00016 0.02074 0.02057 -0.40831 D138 1.55910 0.00019 -0.00015 0.02595 0.02580 1.58490 D139 1.79079 -0.00009 -0.00026 0.01659 0.01633 1.80712 D140 -2.35998 0.00022 -0.00017 0.01719 0.01702 -2.34296 D141 -0.37201 0.00041 -0.00016 0.02241 0.02225 -0.34975 D142 1.59460 -0.00023 0.00019 0.00459 0.00477 1.59937 D143 -1.42718 -0.00048 0.00029 0.01308 0.01335 -1.41383 D144 -0.52433 0.00023 0.00009 0.00500 0.00508 -0.51925 D145 2.73707 -0.00002 0.00019 0.01349 0.01366 2.75073 D146 -2.55803 -0.00014 0.00006 0.00445 0.00451 -2.55351 D147 0.70337 -0.00039 0.00016 0.01294 0.01309 0.71646 D148 -2.69391 -0.00135 0.00010 0.00596 0.00603 -2.68787 D149 0.12358 -0.00161 0.00011 -0.00600 -0.00589 0.11769 D150 0.32664 -0.00115 -0.00001 -0.00302 -0.00306 0.32358 D151 -3.13906 -0.00141 0.00001 -0.01498 -0.01498 3.12914 D152 0.45867 -0.00059 -0.00003 0.00671 0.00665 0.46531 D153 -1.63395 0.00004 -0.00003 0.01296 0.01291 -1.62104 D154 2.57273 -0.00054 -0.00001 0.00651 0.00648 2.57921 D155 -2.40392 -0.00035 -0.00004 0.01824 0.01820 -2.38572 D156 1.78665 0.00028 -0.00004 0.02449 0.02446 1.81111 D157 -0.28986 -0.00030 -0.00002 0.01805 0.01804 -0.27182 D158 0.12150 0.00014 -0.00002 -0.01731 -0.01732 0.10417 D159 2.23579 0.00011 0.00004 -0.02255 -0.02251 2.21328 D160 -1.93682 -0.00013 0.00001 -0.02630 -0.02626 -1.96309 D161 2.19788 -0.00036 -0.00001 -0.02420 -0.02422 2.17366 D162 -1.97102 -0.00039 0.00005 -0.02943 -0.02940 -2.00042 D163 0.13956 -0.00063 0.00002 -0.03319 -0.03316 0.10640 D164 -1.99446 -0.00009 0.00000 -0.02393 -0.02393 -2.01839 D165 0.11983 -0.00011 0.00005 -0.02916 -0.02911 0.09072 D166 2.23041 -0.00036 0.00003 -0.03292 -0.03287 2.19754 D167 -0.57936 0.00016 0.00002 0.00114 0.00115 -0.57820 D168 1.53000 0.00050 0.00000 0.00529 0.00528 1.53528 D169 -2.67990 0.00018 -0.00001 0.00409 0.00408 -2.67582 D170 0.90499 0.00010 0.00001 -0.00390 -0.00389 0.90110 D171 2.95609 -0.00035 0.00004 -0.00806 -0.00802 2.94807 D172 -1.19874 0.00006 0.00000 -0.00291 -0.00290 -1.20164 D173 -1.20837 0.00034 0.00001 -0.00161 -0.00160 -1.20997 D174 0.84273 -0.00010 0.00004 -0.00577 -0.00573 0.83700 D175 2.97109 0.00030 0.00000 -0.00062 -0.00062 2.97047 D176 2.95656 0.00007 0.00005 -0.00640 -0.00636 2.95021 D177 -1.27552 -0.00038 0.00008 -0.01057 -0.01048 -1.28600 D178 0.85284 0.00003 0.00004 -0.00541 -0.00537 0.84747 D179 -0.78515 -0.00063 0.00000 0.00100 0.00100 -0.78416 D180 -2.88647 -0.00001 -0.00001 0.00488 0.00487 -2.88161 D181 1.32142 -0.00011 0.00000 0.00419 0.00419 1.32561 Item Value Threshold Converged? Maximum Force 0.005266 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.164067 0.001800 NO RMS Displacement 0.028097 0.001200 NO Predicted change in Energy=-6.128609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.342523 0.443145 1.841788 2 6 0 2.436388 1.274083 1.067926 3 6 0 3.362914 0.013215 0.975463 4 6 0 -0.818582 2.805142 0.610724 5 6 0 4.008068 0.558699 -1.491806 6 6 0 4.638780 -1.631566 -0.534894 7 6 0 3.565149 -0.515838 -0.492557 8 6 0 0.918974 1.049117 0.944091 9 6 0 0.025071 1.693225 -0.141783 10 6 0 -2.332557 2.649558 0.469762 11 6 0 -2.705845 1.260090 0.970448 12 6 0 -2.185465 0.153030 0.027175 13 6 0 -0.918037 0.596203 -0.806017 14 6 0 -0.217839 -0.668057 -1.461209 15 6 0 1.278405 -0.607433 -1.567248 16 6 0 2.150615 -1.062244 -0.657238 17 6 0 1.835997 -1.858754 0.602652 18 6 0 2.732887 -1.204418 1.696003 19 1 0 -1.355784 1.165331 -1.634067 20 6 0 0.765079 2.448200 -1.266719 21 16 0 -2.013496 -1.394684 1.090031 22 6 0 -3.171483 -2.483598 0.173772 23 6 0 -4.289717 -1.610231 -0.383655 24 16 0 -3.480902 -0.238949 -1.280664 25 1 0 2.782637 2.041396 0.375804 26 1 0 2.556531 1.675844 2.080729 27 1 0 4.326743 0.300798 1.411771 28 1 0 -0.500575 3.789748 0.256044 29 1 0 -0.591102 2.770131 1.680024 30 1 0 4.071760 0.141228 -2.502254 31 1 0 5.004430 0.928361 -1.225610 32 1 0 3.337260 1.415600 -1.532163 33 1 0 4.770696 -1.978609 -1.565007 34 1 0 4.387194 -2.502161 0.072005 35 1 0 5.602255 -1.244801 -0.185013 36 1 0 -2.830594 3.415539 1.074245 37 1 0 -2.665878 2.799979 -0.564639 38 1 0 -2.240619 1.121849 1.952044 39 1 0 -3.784225 1.136278 1.103750 40 1 0 -0.497484 -1.540430 -0.869945 41 1 0 -0.660723 -0.808576 -2.450408 42 1 0 1.674939 -0.042667 -2.405888 43 1 0 2.090490 -2.915145 0.453526 44 1 0 0.781175 -1.818276 0.868606 45 1 0 2.151347 -0.907067 2.568508 46 1 0 3.516276 -1.887709 2.032761 47 1 0 1.428345 3.212343 -0.850435 48 1 0 0.030375 2.966804 -1.891839 49 1 0 1.352415 1.806618 -1.915006 50 1 0 -2.649086 -3.005085 -0.633363 51 1 0 -3.554592 -3.220473 0.886182 52 1 0 -4.912184 -2.152014 -1.101947 53 1 0 -4.924628 -1.222416 0.418087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4223304 0.1776952 0.1585656 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2567.0722180712 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2566.9908628663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.46D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000062 0.000611 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25334508. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2073 879. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2903. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2337 15. Error on total polarization charges = 0.01148 SCF Done: E(RB3LYP) = -1651.87551679 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 0.000655101 0.000142735 -0.000131170 2 6 0.000509418 -0.000240433 0.000205929 3 6 -0.000189595 -0.000015315 -0.000153476 4 6 -0.000108071 0.000115545 -0.000049673 5 6 0.000003337 -0.000182516 0.000203150 6 6 -0.000908745 0.000184326 -0.000116066 7 6 0.000000252 -0.000020617 0.000204636 8 6 -0.000732268 -0.000451688 -0.000623448 9 6 0.001052942 -0.000046663 0.000327164 10 6 -0.000107814 0.000074442 0.000173362 11 6 0.000087258 -0.000194076 0.000605326 12 6 0.000278190 -0.000431180 0.000309756 13 6 -0.000422823 0.000714475 0.000221379 14 6 -0.000424882 -0.000297959 0.000070885 15 6 -0.000898865 -0.000236946 -0.000366157 16 6 -0.000073616 0.000024295 0.000483105 17 6 -0.000383168 -0.000926162 -0.000448295 18 6 0.000881300 0.001164186 -0.000528578 19 1 0.000639317 0.000305581 -0.000018380 20 6 -0.000601714 -0.000137003 0.000648266 21 16 -0.000054951 0.000102387 -0.000123924 22 6 -0.000079026 -0.000292068 -0.000110280 23 6 -0.000114296 0.000345778 -0.000000361 24 16 0.000205366 0.000202157 -0.000694876 25 1 -0.000242187 0.000036300 0.000148828 26 1 0.000281465 0.000315564 -0.000047610 27 1 0.000141453 0.000251798 0.000026669 28 1 0.000146301 0.000010828 -0.000032691 29 1 -0.000176107 0.000094206 -0.000473055 30 1 0.000043469 -0.000060884 -0.000056447 31 1 -0.000050981 -0.000002258 0.000227132 32 1 0.000026612 -0.000099213 -0.000191212 33 1 -0.000174860 -0.000148428 0.000079346 34 1 -0.000352428 0.000101777 0.000484108 35 1 0.000108518 0.000252846 0.000031829 36 1 -0.000027618 -0.000163939 0.000002860 37 1 0.000074700 0.000021114 -0.000115549 38 1 0.000154539 -0.000036878 0.000076706 39 1 -0.000092347 0.000045261 -0.000044832 40 1 -0.000086406 -0.000407598 0.000155524 41 1 -0.000026071 -0.000549861 -0.000040347 42 1 -0.000022290 -0.000013552 -0.000312235 43 1 0.000204059 0.000179317 -0.000336660 44 1 0.000114659 -0.000361229 0.000128762 45 1 0.000239244 0.000088290 -0.000337928 46 1 0.000078663 0.000353012 0.000061848 47 1 -0.000002951 -0.000174013 0.000103334 48 1 -0.000005807 0.000016568 0.000239909 49 1 0.000516683 0.000174295 0.000089358 50 1 -0.000124483 -0.000073591 0.000033728 51 1 -0.000069918 0.000226239 0.000074366 52 1 0.000056520 -0.000012343 -0.000144125 53 1 0.000054926 0.000033087 0.000080109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164186 RMS 0.000319136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516687 RMS 0.000276265 Search for a local minimum. Step number 6 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -4.72D-04 DEPred=-6.13D-04 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 4.2426D-01 6.3300D-01 Trust test= 7.70D-01 RLast= 2.11D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00233 0.00257 0.00277 0.00295 Eigenvalues --- 0.00341 0.00345 0.00411 0.00670 0.00803 Eigenvalues --- 0.00921 0.01077 0.01249 0.01437 0.01722 Eigenvalues --- 0.01820 0.02348 0.02581 0.02836 0.03063 Eigenvalues --- 0.03346 0.03721 0.03971 0.04034 0.04110 Eigenvalues --- 0.04265 0.04338 0.04366 0.04547 0.04643 Eigenvalues --- 0.04750 0.04818 0.04914 0.04988 0.05074 Eigenvalues --- 0.05104 0.05184 0.05203 0.05265 0.05454 Eigenvalues --- 0.05553 0.05577 0.05599 0.05633 0.05731 Eigenvalues --- 0.05845 0.05887 0.05945 0.06328 0.06455 Eigenvalues --- 0.06541 0.06885 0.07304 0.07623 0.07646 Eigenvalues --- 0.07838 0.07977 0.08157 0.08195 0.08603 Eigenvalues --- 0.08759 0.09338 0.09453 0.09651 0.09824 Eigenvalues --- 0.09984 0.10283 0.10411 0.10620 0.10847 Eigenvalues --- 0.10972 0.11093 0.11419 0.11965 0.12555 Eigenvalues --- 0.13268 0.14058 0.15181 0.15806 0.15950 Eigenvalues --- 0.15972 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16181 0.16789 0.18233 Eigenvalues --- 0.18676 0.18918 0.20146 0.20355 0.20937 Eigenvalues --- 0.21636 0.21769 0.22054 0.23625 0.24213 Eigenvalues --- 0.24381 0.24672 0.24752 0.25365 0.25445 Eigenvalues --- 0.26366 0.26491 0.27132 0.27325 0.27471 Eigenvalues --- 0.27794 0.28104 0.28588 0.28769 0.29173 Eigenvalues --- 0.29354 0.29767 0.29933 0.30402 0.31914 Eigenvalues --- 0.33224 0.33590 0.33684 0.33716 0.33782 Eigenvalues --- 0.33844 0.33887 0.33923 0.33954 0.33968 Eigenvalues --- 0.34033 0.34061 0.34078 0.34080 0.34083 Eigenvalues --- 0.34116 0.34134 0.34154 0.34171 0.34198 Eigenvalues --- 0.34214 0.34333 0.34353 0.34366 0.34528 Eigenvalues --- 0.34821 0.34961 0.35127 0.35262 0.36327 Eigenvalues --- 0.39944 0.54039 0.86768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.20824104D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82967 0.17033 Iteration 1 RMS(Cart)= 0.01793392 RMS(Int)= 0.00018097 Iteration 2 RMS(Cart)= 0.00023621 RMS(Int)= 0.00003771 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31856 -0.00039 -0.00080 0.00156 0.00075 2.31932 R2 2.96198 -0.00021 0.00013 0.00019 0.00032 2.96230 R3 2.90827 0.00044 0.00013 0.00078 0.00092 2.90919 R4 2.05945 -0.00021 0.00005 -0.00056 -0.00051 2.05893 R5 2.07149 -0.00014 -0.00011 -0.00002 -0.00013 2.07136 R6 2.97347 -0.00129 -0.00023 -0.00347 -0.00372 2.96975 R7 2.92679 -0.00065 0.00012 -0.00163 -0.00151 2.92528 R8 2.07185 0.00016 0.00003 0.00029 0.00031 2.07216 R9 2.99650 0.00018 -0.00058 0.00196 0.00138 2.99788 R10 2.88837 0.00045 0.00041 0.00044 0.00086 2.88924 R11 2.06696 0.00001 0.00009 -0.00016 -0.00007 2.06689 R12 2.06696 0.00004 -0.00025 0.00067 0.00041 2.06738 R13 2.89647 -0.00011 -0.00032 0.00047 0.00015 2.89662 R14 2.06953 0.00005 -0.00005 0.00023 0.00018 2.06971 R15 2.07030 -0.00012 -0.00007 -0.00008 -0.00016 2.07015 R16 2.05789 0.00013 0.00011 0.00016 0.00027 2.05815 R17 2.92714 -0.00030 -0.00024 -0.00027 -0.00051 2.92662 R18 2.06920 -0.00016 -0.00014 -0.00001 -0.00015 2.06905 R19 2.06106 0.00053 0.00017 0.00076 0.00093 2.06199 R20 2.07034 0.00015 0.00007 0.00018 0.00025 2.07059 R21 2.88243 0.00000 -0.00007 -0.00010 -0.00020 2.88223 R22 2.92332 0.00006 0.00054 -0.00122 -0.00067 2.92264 R23 3.00824 -0.00063 -0.00016 -0.00313 -0.00328 3.00496 R24 2.91721 -0.00101 -0.00064 -0.00117 -0.00182 2.91540 R25 2.87875 0.00029 0.00016 0.00044 0.00061 2.87936 R26 2.07024 0.00008 -0.00003 0.00025 0.00022 2.07046 R27 2.07329 0.00007 0.00020 -0.00030 -0.00010 2.07319 R28 2.91909 -0.00016 -0.00066 0.00091 0.00025 2.91934 R29 2.06929 -0.00010 -0.00011 0.00004 -0.00007 2.06923 R30 2.06664 -0.00004 -0.00014 0.00027 0.00013 2.06676 R31 2.98612 -0.00045 0.00131 -0.00422 -0.00291 2.98320 R32 3.56285 -0.00016 0.00075 -0.00260 -0.00185 3.56100 R33 3.55663 -0.00037 0.00099 -0.00397 -0.00298 3.55365 R34 2.99860 -0.00152 0.00026 -0.00645 -0.00619 2.99242 R35 2.07112 -0.00007 -0.00039 0.00076 0.00037 2.07149 R36 2.83690 0.00025 0.00144 -0.00289 -0.00147 2.83543 R37 2.06043 0.00006 -0.00038 0.00093 0.00055 2.06098 R38 2.06526 0.00036 0.00003 0.00075 0.00078 2.06604 R39 2.53232 0.00028 0.00008 0.00031 0.00038 2.53270 R40 2.05235 0.00027 -0.00010 0.00088 0.00078 2.05313 R41 2.87880 -0.00088 0.00033 -0.00255 -0.00222 2.87658 R42 2.94457 0.00039 0.00113 -0.00062 0.00053 2.94509 R43 2.07265 0.00001 0.00017 -0.00036 -0.00019 2.07246 R44 2.05713 0.00029 -0.00048 0.00160 0.00112 2.05825 R45 2.05960 -0.00035 -0.00012 -0.00048 -0.00061 2.05900 R46 2.06490 0.00036 0.00003 0.00075 0.00077 2.06568 R47 2.06761 -0.00015 -0.00016 0.00006 -0.00010 2.06751 R48 2.06967 -0.00009 -0.00007 -0.00003 -0.00011 2.06957 R49 2.05004 0.00054 0.00004 0.00126 0.00129 2.05133 R50 3.46712 -0.00015 0.00033 -0.00112 -0.00079 3.46633 R51 2.88079 -0.00019 0.00063 -0.00169 -0.00106 2.87973 R52 2.06691 -0.00013 0.00006 -0.00042 -0.00036 2.06655 R53 2.06775 0.00011 0.00010 0.00000 0.00011 2.06785 R54 3.45320 0.00006 0.00037 -0.00079 -0.00042 3.45278 R55 2.06745 0.00000 0.00009 -0.00022 -0.00012 2.06732 R56 2.06690 -0.00005 0.00006 -0.00024 -0.00018 2.06672 A1 2.04935 -0.00006 0.00211 -0.00097 0.00110 2.05045 A2 1.91889 0.00013 -0.00022 0.00131 0.00109 1.91998 A3 1.85933 -0.00030 -0.00075 -0.00220 -0.00293 1.85640 A4 1.94451 -0.00012 -0.00125 0.00230 0.00108 1.94559 A5 1.80903 0.00039 -0.00018 0.00116 0.00097 1.81000 A6 1.86910 -0.00005 0.00018 -0.00211 -0.00193 1.86717 A7 1.98393 -0.00026 -0.00014 0.00383 0.00369 1.98762 A8 1.94392 0.00038 0.00178 -0.00065 0.00111 1.94503 A9 1.85999 0.00028 -0.00025 0.00289 0.00265 1.86264 A10 1.79465 -0.00028 -0.00180 -0.00316 -0.00496 1.78969 A11 1.92462 0.00005 0.00070 -0.00258 -0.00191 1.92271 A12 1.95917 -0.00021 -0.00028 -0.00055 -0.00083 1.95834 A13 1.99529 -0.00032 0.00059 -0.00109 -0.00050 1.99479 A14 1.89933 0.00005 -0.00223 0.00283 0.00059 1.89992 A15 1.90799 0.00009 0.00064 0.00074 0.00138 1.90938 A16 1.92806 0.00005 -0.00011 -0.00168 -0.00178 1.92628 A17 1.86806 0.00030 0.00088 0.00131 0.00219 1.87025 A18 1.86017 -0.00016 0.00028 -0.00225 -0.00197 1.85821 A19 1.92952 0.00009 0.00033 -0.00025 0.00007 1.92959 A20 1.91872 -0.00036 -0.00072 -0.00010 -0.00082 1.91790 A21 1.97992 0.00028 -0.00023 0.00187 0.00164 1.98155 A22 1.87540 0.00010 0.00019 -0.00022 -0.00003 1.87537 A23 1.87716 -0.00014 0.00004 -0.00044 -0.00040 1.87675 A24 1.87939 0.00003 0.00043 -0.00097 -0.00054 1.87885 A25 1.91507 -0.00018 -0.00068 0.00098 0.00030 1.91536 A26 1.98217 -0.00038 -0.00063 -0.00066 -0.00128 1.98088 A27 1.92467 0.00043 0.00068 0.00058 0.00126 1.92593 A28 1.87369 0.00024 0.00036 -0.00018 0.00018 1.87387 A29 1.88219 -0.00001 0.00023 0.00016 0.00038 1.88257 A30 1.88278 -0.00008 0.00008 -0.00088 -0.00080 1.88197 A31 1.99288 0.00008 0.00089 0.00100 0.00189 1.99477 A32 1.93560 -0.00093 -0.00119 -0.00624 -0.00743 1.92817 A33 1.67296 0.00042 0.00015 -0.00037 -0.00024 1.67272 A34 1.86174 0.00072 0.00091 0.00205 0.00295 1.86469 A35 2.03614 -0.00050 -0.00102 0.00325 0.00222 2.03836 A36 1.96254 0.00006 0.00010 -0.00056 -0.00046 1.96208 A37 2.06754 -0.00019 -0.00001 0.00193 0.00148 2.06903 A38 2.03503 0.00007 -0.00068 0.00399 0.00289 2.03792 A39 2.17167 0.00016 0.00100 0.00019 0.00091 2.17258 A40 1.84034 -0.00005 0.00160 -0.00091 0.00068 1.84102 A41 1.94555 -0.00012 -0.00053 0.00187 0.00134 1.94690 A42 1.83167 0.00021 -0.00184 0.00364 0.00181 1.83348 A43 1.92656 0.00055 0.00095 0.00138 0.00231 1.92887 A44 2.02434 -0.00015 -0.00010 -0.00148 -0.00157 2.02276 A45 1.89332 -0.00046 -0.00022 -0.00409 -0.00430 1.88902 A46 1.88100 0.00058 0.00006 0.00333 0.00338 1.88438 A47 1.90524 -0.00004 0.00008 0.00064 0.00072 1.90595 A48 1.95403 -0.00032 0.00009 -0.00263 -0.00253 1.95150 A49 1.92302 -0.00005 -0.00027 0.00101 0.00073 1.92375 A50 1.93958 -0.00025 0.00009 -0.00167 -0.00157 1.93801 A51 1.86110 0.00007 -0.00007 -0.00067 -0.00074 1.86037 A52 1.95027 -0.00057 0.00044 -0.00186 -0.00143 1.94884 A53 1.88143 0.00030 0.00022 0.00041 0.00062 1.88205 A54 1.96595 0.00007 0.00095 -0.00250 -0.00154 1.96441 A55 1.88998 0.00001 -0.00051 0.00047 -0.00004 1.88994 A56 1.90231 0.00030 -0.00107 0.00358 0.00251 1.90483 A57 1.87065 -0.00011 -0.00009 0.00002 -0.00006 1.87058 A58 1.97271 0.00025 0.00029 -0.00012 0.00015 1.97286 A59 1.84918 -0.00022 -0.00178 0.00330 0.00153 1.85072 A60 1.91954 0.00021 0.00014 0.00061 0.00075 1.92029 A61 2.04240 0.00003 0.00153 -0.00236 -0.00083 2.04157 A62 1.81737 -0.00059 -0.00071 -0.00167 -0.00237 1.81500 A63 1.85829 0.00037 0.00059 0.00024 0.00083 1.85911 A64 2.03582 0.00052 0.00081 0.00423 0.00502 2.04084 A65 2.04870 0.00009 -0.00007 -0.00143 -0.00148 2.04722 A66 1.76606 -0.00010 -0.00191 0.00193 0.00001 1.76607 A67 1.92644 -0.00036 0.00190 -0.00070 0.00121 1.92765 A68 1.79636 0.00004 -0.00097 0.00137 0.00039 1.79674 A69 1.85253 -0.00026 -0.00065 -0.00606 -0.00672 1.84580 A70 2.02283 -0.00045 0.00040 -0.00620 -0.00583 2.01700 A71 1.87589 -0.00006 0.00000 0.00185 0.00187 1.87777 A72 1.87271 -0.00021 -0.00083 -0.00081 -0.00164 1.87108 A73 1.90312 0.00045 -0.00030 0.00590 0.00562 1.90874 A74 1.92320 0.00035 0.00105 -0.00142 -0.00039 1.92281 A75 1.85878 -0.00008 -0.00043 0.00122 0.00078 1.85957 A76 2.19821 0.00027 0.00058 0.00102 0.00166 2.19987 A77 2.02578 -0.00006 0.00033 -0.00156 -0.00126 2.02452 A78 2.05244 -0.00019 -0.00076 0.00067 -0.00013 2.05231 A79 2.15957 0.00006 0.00072 -0.00016 0.00049 2.16006 A80 1.86454 -0.00038 -0.00105 -0.00059 -0.00162 1.86291 A81 2.22013 0.00036 0.00084 0.00115 0.00206 2.22219 A82 1.81509 -0.00002 -0.00017 -0.00100 -0.00119 1.81390 A83 1.92114 -0.00019 0.00080 -0.00601 -0.00522 1.91592 A84 1.96354 -0.00007 -0.00112 0.00464 0.00352 1.96707 A85 1.94583 -0.00024 0.00065 -0.00408 -0.00343 1.94240 A86 1.95056 0.00043 0.00061 0.00316 0.00377 1.95432 A87 1.86907 0.00007 -0.00072 0.00291 0.00220 1.87127 A88 1.81095 -0.00006 -0.00046 -0.00010 -0.00058 1.81036 A89 1.95519 -0.00012 0.00058 -0.00377 -0.00319 1.95199 A90 1.92129 0.00002 -0.00123 0.00446 0.00323 1.92452 A91 1.94891 -0.00015 0.00089 -0.00230 -0.00141 1.94750 A92 1.94585 0.00031 0.00041 0.00080 0.00122 1.94706 A93 1.88223 0.00001 -0.00021 0.00095 0.00075 1.88297 A94 1.93360 0.00002 -0.00026 0.00109 0.00083 1.93444 A95 1.90280 -0.00029 -0.00090 0.00053 -0.00037 1.90243 A96 1.98862 -0.00006 0.00015 -0.00069 -0.00054 1.98807 A97 1.86828 0.00011 0.00005 0.00031 0.00036 1.86863 A98 1.88831 0.00011 0.00050 -0.00012 0.00038 1.88869 A99 1.87774 0.00012 0.00048 -0.00112 -0.00064 1.87710 A100 1.71945 -0.00022 -0.00037 0.00029 -0.00009 1.71936 A101 1.88132 0.00006 -0.00027 0.00148 0.00120 1.88252 A102 1.92843 0.00001 0.00088 -0.00238 -0.00150 1.92693 A103 1.87080 -0.00014 0.00029 -0.00143 -0.00114 1.86966 A104 1.93228 -0.00014 -0.00086 0.00130 0.00044 1.93272 A105 1.94664 0.00024 0.00041 0.00027 0.00069 1.94733 A106 1.90350 -0.00002 -0.00038 0.00062 0.00024 1.90374 A107 1.85953 0.00015 0.00056 -0.00037 0.00019 1.85972 A108 1.95380 0.00003 0.00021 -0.00066 -0.00045 1.95336 A109 1.94004 -0.00007 -0.00085 0.00199 0.00114 1.94118 A110 1.87671 -0.00016 0.00020 -0.00177 -0.00156 1.87514 A111 1.92909 0.00002 0.00025 -0.00009 0.00016 1.92925 A112 1.90347 0.00003 -0.00032 0.00074 0.00042 1.90389 A113 1.69092 -0.00031 -0.00084 0.00057 -0.00027 1.69065 D1 1.34454 -0.00032 -0.00072 -0.01233 -0.01302 1.33153 D2 -0.67284 -0.00006 0.00046 -0.01035 -0.00985 -0.68270 D3 -2.81498 -0.00021 -0.00011 -0.01117 -0.01125 -2.82623 D4 -0.90237 -0.00021 -0.00058 -0.01601 -0.01658 -0.91896 D5 -2.91976 0.00004 0.00060 -0.01403 -0.01342 -2.93318 D6 1.22129 -0.00011 0.00003 -0.01486 -0.01482 1.20648 D7 -2.92192 -0.00006 -0.00027 -0.01299 -0.01325 -2.93518 D8 1.34388 0.00019 0.00091 -0.01101 -0.01009 1.33379 D9 -0.79826 0.00004 0.00034 -0.01184 -0.01149 -0.80975 D10 1.18193 -0.00013 -0.00257 -0.04583 -0.04839 1.13354 D11 -2.10812 0.00017 0.00007 0.00494 0.00500 -2.10312 D12 -2.86655 -0.00011 -0.00220 -0.04259 -0.04477 -2.91132 D13 0.12658 0.00019 0.00044 0.00817 0.00862 0.13520 D14 -0.86220 -0.00001 -0.00264 -0.04339 -0.04601 -0.90821 D15 2.13093 0.00029 0.00000 0.00738 0.00738 2.13832 D16 0.90031 -0.00002 0.00184 0.01036 0.01222 0.91253 D17 3.00410 0.00029 0.00276 0.00909 0.01186 3.01596 D18 -1.24154 0.00028 0.00257 0.00637 0.00898 -1.23256 D19 3.00397 0.00014 0.00276 0.00954 0.01229 3.01625 D20 -1.17544 0.00044 0.00368 0.00826 0.01193 -1.16350 D21 0.86212 0.00043 0.00350 0.00555 0.00905 0.87116 D22 -1.18700 -0.00024 0.00176 0.00592 0.00768 -1.17931 D23 0.91679 0.00007 0.00268 0.00464 0.00733 0.92412 D24 2.95434 0.00005 0.00250 0.00192 0.00444 2.95878 D25 1.51798 -0.00067 -0.00403 -0.00564 -0.00967 1.50831 D26 -0.58689 -0.00038 -0.00512 -0.00084 -0.00597 -0.59286 D27 -2.68108 -0.00033 -0.00440 -0.00259 -0.00700 -2.68808 D28 -0.61295 -0.00039 -0.00368 -0.00795 -0.01164 -0.62459 D29 -2.71783 -0.00011 -0.00477 -0.00315 -0.00793 -2.72576 D30 1.47117 -0.00006 -0.00405 -0.00490 -0.00896 1.46221 D31 -2.68110 -0.00019 -0.00331 -0.00277 -0.00608 -2.68719 D32 1.49721 0.00009 -0.00441 0.00202 -0.00238 1.49483 D33 -0.59698 0.00014 -0.00369 0.00027 -0.00341 -0.60039 D34 -2.15583 -0.00035 -0.00625 0.00629 0.00006 -2.15578 D35 -0.06494 0.00023 -0.00442 0.00842 0.00400 -0.06094 D36 1.98108 -0.00025 -0.00600 0.00661 0.00062 1.98169 D37 1.96274 -0.00022 -0.00482 0.00709 0.00229 1.96503 D38 -2.22955 0.00035 -0.00298 0.00921 0.00622 -2.22332 D39 -0.18353 -0.00013 -0.00456 0.00741 0.00284 -0.18069 D40 -0.06252 -0.00011 -0.00426 0.00779 0.00354 -0.05897 D41 2.02838 0.00046 -0.00243 0.00991 0.00748 2.03586 D42 -2.20879 -0.00002 -0.00400 0.00811 0.00410 -2.20469 D43 0.98609 -0.00013 0.00251 -0.00963 -0.00712 0.97897 D44 3.07463 0.00011 0.00226 -0.00612 -0.00385 3.07077 D45 -1.15205 -0.00002 0.00229 -0.00813 -0.00584 -1.15789 D46 3.13525 -0.00027 -0.00009 -0.00801 -0.00810 3.12716 D47 -1.05940 -0.00002 -0.00033 -0.00450 -0.00483 -1.06423 D48 0.99711 -0.00015 -0.00031 -0.00651 -0.00682 0.99030 D49 -1.12942 -0.00026 0.00068 -0.01081 -0.01013 -1.13955 D50 0.95911 -0.00001 0.00044 -0.00730 -0.00686 0.95225 D51 3.01563 -0.00014 0.00047 -0.00931 -0.00884 3.00678 D52 -3.08166 -0.00034 -0.00123 0.00017 -0.00107 -3.08273 D53 1.05705 0.00027 -0.00096 0.00597 0.00502 1.06207 D54 -1.15267 -0.00006 -0.00110 0.00256 0.00145 -1.15121 D55 1.13382 -0.00029 -0.00122 0.00066 -0.00056 1.13326 D56 -1.01065 0.00032 -0.00095 0.00646 0.00552 -1.00513 D57 3.06282 -0.00001 -0.00108 0.00305 0.00196 3.06477 D58 -0.97144 -0.00026 -0.00111 0.00071 -0.00039 -0.97184 D59 -3.11592 0.00035 -0.00083 0.00651 0.00569 -3.11023 D60 0.95755 0.00002 -0.00097 0.00310 0.00213 0.95967 D61 -3.13231 -0.00012 -0.00179 -0.01787 -0.01966 3.13121 D62 -0.95243 -0.00012 -0.00083 -0.01918 -0.02001 -0.97245 D63 1.30058 -0.00016 -0.00138 -0.01377 -0.01515 1.28542 D64 1.05400 -0.00004 -0.00135 -0.01790 -0.01925 1.03475 D65 -3.04930 -0.00004 -0.00039 -0.01921 -0.01960 -3.06890 D66 -0.79629 -0.00008 -0.00094 -0.01380 -0.01474 -0.81104 D67 -1.06150 0.00001 -0.00151 -0.01672 -0.01824 -1.07974 D68 1.11838 0.00001 -0.00056 -0.01804 -0.01859 1.09979 D69 -2.91180 -0.00003 -0.00110 -0.01262 -0.01373 -2.92553 D70 2.04690 -0.00006 0.00026 -0.00038 -0.00012 2.04678 D71 -0.81674 -0.00021 -0.00166 -0.00198 -0.00364 -0.82038 D72 -0.06173 -0.00022 -0.00047 -0.00270 -0.00317 -0.06490 D73 -2.92537 -0.00037 -0.00239 -0.00430 -0.00669 -2.93207 D74 -2.22057 -0.00088 -0.00097 -0.00777 -0.00874 -2.22930 D75 1.19898 -0.00102 -0.00289 -0.00937 -0.01226 1.18672 D76 1.12697 0.00030 0.00136 0.06050 0.06187 1.18884 D77 -0.97643 0.00017 0.00051 0.05805 0.05860 -0.91783 D78 -3.13833 0.00044 0.00010 0.06359 0.06371 -3.07462 D79 -1.86868 0.00002 -0.00128 0.01074 0.00945 -1.85923 D80 2.31111 -0.00011 -0.00213 0.00830 0.00618 2.31729 D81 0.14921 0.00017 -0.00254 0.01383 0.01129 0.16050 D82 -0.68441 -0.00001 0.00305 0.00298 0.00603 -0.67838 D83 -3.02862 -0.00016 -0.00103 0.00073 -0.00030 -3.02892 D84 1.24856 0.00018 0.00104 0.00748 0.00853 1.25708 D85 1.35475 0.00021 0.00530 0.00387 0.00917 1.36391 D86 -0.98946 0.00005 0.00122 0.00162 0.00284 -0.98663 D87 -2.99547 0.00040 0.00330 0.00838 0.01166 -2.98381 D88 -2.69271 0.00007 0.00568 -0.00004 0.00565 -2.68706 D89 1.24627 -0.00008 0.00161 -0.00229 -0.00068 1.24558 D90 -0.75975 0.00027 0.00368 0.00446 0.00814 -0.75160 D91 1.06289 0.00000 -0.00176 -0.00504 -0.00680 1.05609 D92 -0.98872 0.00002 -0.00113 -0.00638 -0.00750 -0.99623 D93 -3.08628 0.00012 -0.00120 -0.00486 -0.00607 -3.09235 D94 -0.95987 0.00000 -0.00245 -0.00558 -0.00802 -0.96789 D95 -3.01149 0.00002 -0.00181 -0.00691 -0.00872 -3.02021 D96 1.17413 0.00012 -0.00189 -0.00540 -0.00728 1.16685 D97 -3.13892 -0.00025 -0.00345 -0.00294 -0.00640 3.13786 D98 1.09264 -0.00023 -0.00282 -0.00428 -0.00710 1.08554 D99 -1.00492 -0.00013 -0.00289 -0.00276 -0.00566 -1.01058 D100 -1.20366 0.00021 0.00212 -0.00325 -0.00112 -1.20479 D101 0.87102 0.00008 0.00189 -0.00351 -0.00162 0.86940 D102 2.93114 0.00018 0.00249 -0.00469 -0.00220 2.92894 D103 3.00229 -0.00006 0.00214 -0.00659 -0.00444 2.99785 D104 -1.20621 -0.00019 0.00191 -0.00685 -0.00494 -1.21114 D105 0.85391 -0.00008 0.00251 -0.00803 -0.00552 0.84839 D106 0.94334 0.00004 0.00234 -0.00536 -0.00301 0.94033 D107 3.01803 -0.00009 0.00211 -0.00562 -0.00351 3.01452 D108 -1.20504 0.00002 0.00271 -0.00680 -0.00409 -1.20913 D109 0.44781 -0.00009 -0.00300 0.01372 0.01072 0.45852 D110 2.70648 -0.00005 -0.00219 0.01315 0.01095 2.71744 D111 -1.57498 0.00036 -0.00238 0.01548 0.01310 -1.56188 D112 -1.62180 -0.00013 -0.00320 0.01403 0.01083 -1.61097 D113 0.63688 -0.00009 -0.00239 0.01346 0.01106 0.64794 D114 2.63860 0.00032 -0.00258 0.01579 0.01320 2.65181 D115 2.63191 -0.00018 -0.00225 0.01182 0.00956 2.64148 D116 -1.39260 -0.00014 -0.00145 0.01125 0.00980 -1.38280 D117 0.60913 0.00027 -0.00163 0.01358 0.01194 0.62107 D118 0.49327 -0.00007 0.00100 -0.01489 -0.01389 0.47938 D119 2.89013 0.00023 0.00401 -0.01331 -0.00930 2.88083 D120 -1.42216 -0.00019 0.00355 -0.01984 -0.01629 -1.43844 D121 -1.66224 0.00000 0.00195 -0.01743 -0.01548 -1.67772 D122 0.73462 0.00030 0.00496 -0.01585 -0.01089 0.72373 D123 2.70552 -0.00013 0.00449 -0.02237 -0.01788 2.68764 D124 2.57600 -0.00006 0.00087 -0.01527 -0.01440 2.56160 D125 -1.31032 0.00024 0.00388 -0.01369 -0.00981 -1.32013 D126 0.66058 -0.00018 0.00342 -0.02021 -0.01679 0.64379 D127 2.09626 0.00011 -0.00015 -0.00225 -0.00240 2.09387 D128 -1.96955 0.00028 -0.00015 -0.00135 -0.00150 -1.97105 D129 0.05296 -0.00019 0.00026 -0.00464 -0.00438 0.04858 D130 -1.62226 0.00006 0.00153 -0.00114 0.00038 -1.62188 D131 2.54241 0.00000 0.00152 -0.00035 0.00119 2.54360 D132 0.37366 0.00010 -0.00017 0.00316 0.00298 0.37664 D133 -0.15065 0.00017 0.00006 -0.00406 -0.00403 -0.15468 D134 1.98246 0.00041 -0.00006 0.00085 0.00077 1.98323 D135 -2.30752 0.00019 -0.00095 0.00276 0.00178 -2.30574 D136 -2.54142 -0.00033 -0.00339 -0.00833 -0.01172 -2.55314 D137 -0.40831 -0.00010 -0.00350 -0.00342 -0.00692 -0.41523 D138 1.58490 -0.00032 -0.00439 -0.00151 -0.00591 1.57899 D139 1.80712 -0.00009 -0.00278 -0.00652 -0.00931 1.79781 D140 -2.34296 0.00015 -0.00290 -0.00161 -0.00451 -2.34747 D141 -0.34975 -0.00007 -0.00379 0.00030 -0.00349 -0.35325 D142 1.59937 0.00012 -0.00081 0.00827 0.00744 1.60681 D143 -1.41383 0.00003 -0.00227 0.00711 0.00483 -1.40900 D144 -0.51925 0.00016 -0.00087 0.00558 0.00471 -0.51454 D145 2.75073 0.00007 -0.00233 0.00442 0.00210 2.75283 D146 -2.55351 -0.00021 -0.00077 0.00147 0.00069 -2.55283 D147 0.71646 -0.00031 -0.00223 0.00031 -0.00192 0.71454 D148 -2.68787 -0.00037 -0.00103 -0.00976 -0.01077 -2.69865 D149 0.11769 -0.00033 0.00100 -0.00818 -0.00717 0.11052 D150 0.32358 -0.00027 0.00052 -0.00873 -0.00820 0.31538 D151 3.12914 -0.00022 0.00255 -0.00714 -0.00460 3.12455 D152 0.46531 -0.00034 -0.00113 -0.00379 -0.00492 0.46040 D153 -1.62104 0.00004 -0.00220 0.00452 0.00231 -1.61873 D154 2.57921 0.00012 -0.00110 0.00191 0.00080 2.58001 D155 -2.38572 -0.00043 -0.00310 -0.00517 -0.00824 -2.39396 D156 1.81111 -0.00004 -0.00417 0.00315 -0.00101 1.81010 D157 -0.27182 0.00004 -0.00307 0.00053 -0.00252 -0.27434 D158 0.10417 0.00029 0.00295 0.00683 0.00979 0.11396 D159 2.21328 0.00003 0.00383 0.00106 0.00489 2.21817 D160 -1.96309 0.00015 0.00447 0.00124 0.00571 -1.95737 D161 2.17366 -0.00006 0.00412 -0.00290 0.00124 2.17490 D162 -2.00042 -0.00033 0.00501 -0.00868 -0.00366 -2.00408 D163 0.10640 -0.00020 0.00565 -0.00850 -0.00284 0.10356 D164 -2.01839 0.00016 0.00408 0.00017 0.00425 -2.01414 D165 0.09072 -0.00010 0.00496 -0.00561 -0.00065 0.09007 D166 2.19754 0.00002 0.00560 -0.00543 0.00017 2.19771 D167 -0.57820 0.00018 -0.00020 0.00454 0.00434 -0.57386 D168 1.53528 0.00004 -0.00090 0.00563 0.00473 1.54001 D169 -2.67582 -0.00007 -0.00070 0.00420 0.00350 -2.67231 D170 0.90110 0.00001 0.00066 -0.00351 -0.00285 0.89824 D171 2.94807 -0.00007 0.00137 -0.00623 -0.00486 2.94321 D172 -1.20164 -0.00007 0.00049 -0.00431 -0.00381 -1.20546 D173 -1.20997 0.00005 0.00027 -0.00231 -0.00204 -1.21201 D174 0.83700 -0.00003 0.00098 -0.00502 -0.00405 0.83295 D175 2.97047 -0.00002 0.00010 -0.00311 -0.00300 2.96747 D176 2.95021 0.00002 0.00108 -0.00420 -0.00311 2.94709 D177 -1.28600 -0.00007 0.00179 -0.00691 -0.00512 -1.29113 D178 0.84747 -0.00006 0.00091 -0.00499 -0.00408 0.84339 D179 -0.78416 0.00000 -0.00017 0.00015 -0.00002 -0.78418 D180 -2.88161 -0.00003 -0.00083 0.00205 0.00122 -2.88039 D181 1.32561 0.00002 -0.00071 0.00228 0.00156 1.32717 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.103226 0.001800 NO RMS Displacement 0.018005 0.001200 NO Predicted change in Energy=-1.465300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.363778 0.385421 1.816447 2 6 0 2.443982 1.277428 1.068629 3 6 0 3.378569 0.023208 0.964755 4 6 0 -0.811858 2.802098 0.620113 5 6 0 4.007815 0.559398 -1.508654 6 6 0 4.639128 -1.627409 -0.537718 7 6 0 3.568155 -0.509288 -0.501599 8 6 0 0.926951 1.044928 0.947987 9 6 0 0.026245 1.685807 -0.133663 10 6 0 -2.327216 2.646548 0.489395 11 6 0 -2.701722 1.256246 0.987832 12 6 0 -2.190575 0.152288 0.035696 13 6 0 -0.919651 0.590164 -0.792028 14 6 0 -0.222834 -0.672872 -1.445264 15 6 0 1.271829 -0.602552 -1.556489 16 6 0 2.152017 -1.055147 -0.652784 17 6 0 1.851948 -1.851161 0.609548 18 6 0 2.766900 -1.199909 1.690096 19 1 0 -1.352261 1.155741 -1.625450 20 6 0 0.760810 2.432731 -1.266199 21 16 0 -2.033241 -1.406499 1.082787 22 6 0 -3.203300 -2.474198 0.157772 23 6 0 -4.310206 -1.584845 -0.395444 24 16 0 -3.484738 -0.214655 -1.278387 25 1 0 2.784248 2.053588 0.383870 26 1 0 2.566490 1.670551 2.084461 27 1 0 4.346661 0.315132 1.388991 28 1 0 -0.497445 3.785098 0.257967 29 1 0 -0.575556 2.774860 1.687950 30 1 0 4.063295 0.137283 -2.517760 31 1 0 5.007329 0.925982 -1.250483 32 1 0 3.340869 1.419486 -1.549049 33 1 0 4.753888 -1.996668 -1.562059 34 1 0 4.394731 -2.484404 0.091933 35 1 0 5.609119 -1.236595 -0.210674 36 1 0 -2.821848 3.412607 1.096781 37 1 0 -2.665093 2.799033 -0.543165 38 1 0 -2.230089 1.112179 1.965486 39 1 0 -3.779776 1.137422 1.128641 40 1 0 -0.500708 -1.545593 -0.853143 41 1 0 -0.668237 -0.812732 -2.433884 42 1 0 1.660611 -0.033427 -2.396344 43 1 0 2.109071 -2.905745 0.453073 44 1 0 0.800131 -1.813974 0.889928 45 1 0 2.198696 -0.905773 2.572028 46 1 0 3.556980 -1.883199 2.012237 47 1 0 1.423273 3.202381 -0.859023 48 1 0 0.022762 2.943240 -1.893940 49 1 0 1.347850 1.786289 -1.911062 50 1 0 -2.685024 -2.996033 -0.651538 51 1 0 -3.595175 -3.211247 0.865304 52 1 0 -4.934517 -2.113797 -1.121557 53 1 0 -4.944744 -1.197359 0.406626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4248552 0.1769401 0.1581102 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2567.3257906926 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2567.2444524397 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001873 -0.000813 0.000711 Ang= -0.25 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2877 1167. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2497 1226. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.87540051 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.002854133 -0.001394814 -0.002835226 2 6 -0.001240635 -0.000432836 -0.000328553 3 6 -0.000074438 0.000237104 0.000156542 4 6 0.000158533 0.000048920 0.000169626 5 6 0.000164920 -0.000138121 0.000373322 6 6 0.000068219 0.000099249 -0.000059914 7 6 -0.000356734 -0.000048579 -0.000174383 8 6 0.005330264 0.000408615 0.003035064 9 6 -0.000709415 -0.000055175 -0.000317778 10 6 -0.000115807 0.000083790 0.000081190 11 6 0.000267511 0.000042368 0.000163315 12 6 -0.000147961 -0.000510282 0.000343012 13 6 -0.000345735 -0.000042584 -0.000260032 14 6 -0.000015599 -0.000062187 -0.000008681 15 6 0.000168219 0.000713747 -0.000053345 16 6 0.000523421 -0.000536083 0.000112484 17 6 0.000585918 -0.000172117 0.000346784 18 6 -0.000509785 0.000372658 0.000139085 19 1 -0.000095977 0.000272907 -0.000084792 20 6 -0.000631817 -0.000109607 -0.000325328 21 16 -0.000462751 0.000305492 0.000029194 22 6 -0.000166976 0.000009771 0.000072159 23 6 0.000063579 -0.000024602 -0.000015789 24 16 0.000104958 -0.000065671 -0.000423447 25 1 -0.000029375 -0.000038916 -0.000127045 26 1 -0.000029060 0.000442308 -0.000214646 27 1 -0.000262091 -0.000014066 -0.000088369 28 1 0.000176193 0.000138720 -0.000075543 29 1 -0.000197829 0.000239042 -0.000095964 30 1 0.000039421 -0.000031061 -0.000032615 31 1 -0.000052536 0.000003213 0.000173838 32 1 -0.000178462 -0.000122957 0.000035225 33 1 -0.000053115 -0.000085374 -0.000080701 34 1 0.000093827 0.000023389 -0.000128758 35 1 0.000028181 0.000081228 0.000009079 36 1 0.000008860 -0.000036919 0.000038122 37 1 0.000120818 -0.000011421 -0.000092136 38 1 0.000076610 0.000132168 0.000155797 39 1 0.000117572 0.000135385 0.000061616 40 1 0.000007968 0.000006511 -0.000176733 41 1 -0.000030579 -0.000229541 0.000154155 42 1 0.000285603 0.000277514 0.000309937 43 1 0.000184307 0.000065779 0.000105012 44 1 0.000504681 0.000103951 -0.000188649 45 1 0.000115289 0.000236083 0.000029750 46 1 -0.000176727 -0.000035663 -0.000141284 47 1 0.000015920 -0.000112936 0.000009540 48 1 -0.000146704 -0.000028339 0.000089294 49 1 -0.000384174 -0.000123734 -0.000125629 50 1 0.000022968 -0.000132412 0.000053487 51 1 0.000039292 0.000114380 0.000082164 52 1 -0.000003314 -0.000064623 0.000012321 53 1 -0.000001322 0.000066326 0.000114227 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330264 RMS 0.000637554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001791434 RMS 0.000309232 Search for a local minimum. Step number 7 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= 1.16D-04 DEPred=-1.47D-04 R=-7.94D-01 Trust test=-7.94D-01 RLast= 1.75D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 0 1 0 Eigenvalues --- 0.00166 0.00231 0.00244 0.00278 0.00338 Eigenvalues --- 0.00345 0.00399 0.00595 0.00740 0.00898 Eigenvalues --- 0.01014 0.01185 0.01346 0.01445 0.01717 Eigenvalues --- 0.02075 0.02396 0.02596 0.02859 0.03078 Eigenvalues --- 0.03262 0.03751 0.03899 0.04024 0.04128 Eigenvalues --- 0.04251 0.04334 0.04401 0.04543 0.04639 Eigenvalues --- 0.04723 0.04830 0.04952 0.05032 0.05086 Eigenvalues --- 0.05104 0.05191 0.05202 0.05438 0.05476 Eigenvalues --- 0.05551 0.05567 0.05612 0.05652 0.05757 Eigenvalues --- 0.05838 0.05871 0.05950 0.06280 0.06458 Eigenvalues --- 0.06551 0.06873 0.07398 0.07671 0.07698 Eigenvalues --- 0.07881 0.07969 0.08143 0.08217 0.08602 Eigenvalues --- 0.08900 0.09328 0.09444 0.09619 0.09798 Eigenvalues --- 0.09960 0.10262 0.10498 0.10680 0.10849 Eigenvalues --- 0.10957 0.11145 0.11396 0.11975 0.12530 Eigenvalues --- 0.13224 0.14124 0.15445 0.15788 0.15953 Eigenvalues --- 0.15958 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.16040 0.16182 0.16821 0.18258 Eigenvalues --- 0.18312 0.18925 0.20101 0.20233 0.20801 Eigenvalues --- 0.21586 0.21795 0.22058 0.23588 0.24166 Eigenvalues --- 0.24366 0.24694 0.25194 0.25273 0.25430 Eigenvalues --- 0.26364 0.26915 0.27104 0.27306 0.27444 Eigenvalues --- 0.27803 0.28133 0.28571 0.28881 0.29111 Eigenvalues --- 0.29338 0.29494 0.29825 0.30225 0.31842 Eigenvalues --- 0.33225 0.33530 0.33698 0.33728 0.33792 Eigenvalues --- 0.33835 0.33860 0.33921 0.33952 0.33971 Eigenvalues --- 0.34034 0.34065 0.34077 0.34081 0.34083 Eigenvalues --- 0.34117 0.34129 0.34153 0.34178 0.34197 Eigenvalues --- 0.34225 0.34335 0.34352 0.34377 0.34524 Eigenvalues --- 0.34812 0.34963 0.35132 0.35242 0.35991 Eigenvalues --- 0.39536 0.53986 0.86957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.10004791D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36219 0.67321 -0.03540 Iteration 1 RMS(Cart)= 0.01662131 RMS(Int)= 0.00022558 Iteration 2 RMS(Cart)= 0.00036345 RMS(Int)= 0.00005255 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31932 -0.00156 -0.00032 0.00122 0.00091 2.32022 R2 2.96230 0.00050 -0.00023 0.00199 0.00179 2.96408 R3 2.90919 0.00014 -0.00062 0.00070 0.00010 2.90929 R4 2.05893 0.00012 0.00032 -0.00068 -0.00037 2.05857 R5 2.07136 0.00019 0.00010 -0.00032 -0.00022 2.07114 R6 2.96975 0.00045 0.00242 -0.00304 -0.00064 2.96911 R7 2.92528 0.00030 0.00094 -0.00050 0.00045 2.92573 R8 2.07216 0.00010 -0.00021 0.00022 0.00002 2.07218 R9 2.99788 -0.00045 -0.00076 0.00355 0.00279 3.00067 R10 2.88924 0.00017 -0.00064 0.00107 0.00043 2.88967 R11 2.06689 0.00003 0.00003 -0.00062 -0.00059 2.06630 R12 2.06738 0.00026 -0.00021 0.00061 0.00040 2.06777 R13 2.89662 -0.00048 -0.00003 0.00027 0.00024 2.89686 R14 2.06971 0.00004 -0.00011 0.00023 0.00012 2.06983 R15 2.07015 -0.00009 0.00012 -0.00017 -0.00005 2.07009 R16 2.05815 0.00017 -0.00019 -0.00003 -0.00023 2.05793 R17 2.92662 0.00011 0.00038 -0.00029 0.00009 2.92672 R18 2.06905 -0.00003 0.00013 -0.00007 0.00005 2.06911 R19 2.06199 -0.00012 -0.00063 0.00055 -0.00008 2.06192 R20 2.07059 0.00005 -0.00017 0.00010 -0.00007 2.07052 R21 2.88223 0.00002 0.00014 0.00044 0.00055 2.88278 R22 2.92264 -0.00106 0.00032 -0.00279 -0.00244 2.92020 R23 3.00496 -0.00014 0.00212 -0.00413 -0.00199 3.00297 R24 2.91540 -0.00018 0.00129 -0.00178 -0.00049 2.91491 R25 2.87936 0.00034 -0.00042 0.00055 0.00013 2.87949 R26 2.07046 0.00000 -0.00014 0.00021 0.00007 2.07053 R27 2.07319 0.00012 0.00003 -0.00036 -0.00034 2.07285 R28 2.91934 -0.00047 -0.00003 0.00100 0.00096 2.92030 R29 2.06923 0.00010 0.00006 -0.00041 -0.00035 2.06888 R30 2.06676 -0.00010 -0.00005 0.00000 -0.00005 2.06671 R31 2.98320 0.00025 0.00159 -0.00268 -0.00110 2.98211 R32 3.56100 0.00018 0.00102 -0.00092 0.00011 3.56111 R33 3.55365 0.00000 0.00169 -0.00536 -0.00366 3.54998 R34 2.99242 0.00094 0.00389 -0.00343 0.00045 2.99286 R35 2.07149 -0.00020 -0.00015 0.00031 0.00015 2.07164 R36 2.83543 0.00070 0.00064 -0.00305 -0.00243 2.83300 R37 2.06098 -0.00017 -0.00027 0.00068 0.00041 2.06139 R38 2.06604 0.00013 -0.00051 0.00029 -0.00021 2.06583 R39 2.53270 -0.00013 -0.00026 0.00050 0.00021 2.53291 R40 2.05313 -0.00020 -0.00047 0.00066 0.00018 2.05331 R41 2.87658 -0.00006 0.00135 -0.00345 -0.00211 2.87447 R42 2.94509 0.00092 -0.00057 0.00180 0.00125 2.94634 R43 2.07246 0.00022 0.00009 -0.00026 -0.00017 2.07229 R44 2.05825 -0.00039 -0.00062 0.00158 0.00096 2.05922 R45 2.05900 -0.00014 0.00041 -0.00113 -0.00072 2.05828 R46 2.06568 -0.00012 -0.00050 0.00048 -0.00002 2.06566 R47 2.06751 -0.00006 0.00010 0.00003 0.00013 2.06764 R48 2.06957 -0.00001 0.00008 -0.00022 -0.00013 2.06943 R49 2.05133 -0.00040 -0.00083 0.00055 -0.00028 2.05105 R50 3.46633 0.00016 0.00043 0.00128 0.00171 3.46804 R51 2.87973 0.00008 0.00054 -0.00121 -0.00067 2.87906 R52 2.06655 -0.00001 0.00021 -0.00078 -0.00057 2.06599 R53 2.06785 0.00008 -0.00009 -0.00006 -0.00015 2.06770 R54 3.45278 0.00023 0.00019 0.00133 0.00152 3.45430 R55 2.06732 0.00005 0.00006 -0.00031 -0.00025 2.06707 R56 2.06672 0.00000 0.00010 -0.00056 -0.00046 2.06627 A1 2.05045 0.00057 -0.00114 -0.00286 -0.00400 2.04646 A2 1.91998 -0.00039 -0.00065 -0.00091 -0.00155 1.91843 A3 1.85640 -0.00013 0.00203 -0.00136 0.00066 1.85706 A4 1.94559 -0.00022 -0.00043 0.00282 0.00240 1.94799 A5 1.81000 0.00016 -0.00058 0.00206 0.00146 1.81146 A6 1.86717 0.00001 0.00120 0.00048 0.00168 1.86885 A7 1.98762 -0.00054 -0.00232 0.00270 0.00040 1.98802 A8 1.94503 0.00080 -0.00108 0.00123 0.00013 1.94515 A9 1.86264 -0.00028 -0.00164 0.00234 0.00070 1.86334 A10 1.78969 -0.00015 0.00354 -0.00479 -0.00124 1.78845 A11 1.92271 0.00029 0.00107 -0.00340 -0.00234 1.92037 A12 1.95834 -0.00011 0.00059 0.00173 0.00234 1.96068 A13 1.99479 -0.00028 0.00020 -0.00160 -0.00141 1.99338 A14 1.89992 -0.00008 0.00009 0.00039 0.00048 1.90040 A15 1.90938 0.00006 -0.00101 0.00002 -0.00099 1.90839 A16 1.92628 0.00029 0.00116 -0.00051 0.00066 1.92694 A17 1.87025 0.00010 -0.00158 0.00205 0.00046 1.87072 A18 1.85821 -0.00007 0.00120 -0.00026 0.00094 1.85914 A19 1.92959 0.00013 -0.00012 -0.00090 -0.00101 1.92858 A20 1.91790 -0.00022 0.00067 -0.00042 0.00025 1.91816 A21 1.98155 -0.00016 -0.00100 0.00215 0.00115 1.98271 A22 1.87537 0.00007 -0.00002 -0.00054 -0.00056 1.87481 A23 1.87675 0.00005 0.00025 0.00026 0.00051 1.87726 A24 1.87885 0.00014 0.00025 -0.00067 -0.00041 1.87844 A25 1.91536 -0.00021 -0.00005 0.00100 0.00095 1.91632 A26 1.98088 0.00016 0.00095 -0.00126 -0.00031 1.98057 A27 1.92593 0.00010 -0.00094 -0.00015 -0.00109 1.92484 A28 1.87387 0.00002 -0.00019 0.00076 0.00056 1.87444 A29 1.88257 0.00002 -0.00029 0.00014 -0.00015 1.88242 A30 1.88197 -0.00009 0.00050 -0.00043 0.00007 1.88204 A31 1.99477 -0.00025 -0.00139 0.00257 0.00117 1.99594 A32 1.92817 0.00019 0.00499 -0.00923 -0.00424 1.92393 A33 1.67272 0.00019 0.00012 -0.00123 -0.00111 1.67161 A34 1.86469 0.00003 -0.00207 0.00269 0.00062 1.86531 A35 2.03836 -0.00014 -0.00121 0.00330 0.00209 2.04045 A36 1.96208 0.00000 0.00027 0.00067 0.00095 1.96303 A37 2.06903 0.00074 -0.00094 -0.00095 -0.00249 2.06653 A38 2.03792 -0.00127 -0.00170 -0.00065 -0.00296 2.03496 A39 2.17258 0.00040 -0.00079 -0.00161 -0.00279 2.16979 A40 1.84102 -0.00009 -0.00077 -0.00084 -0.00162 1.83940 A41 1.94690 0.00033 -0.00075 0.00354 0.00279 1.94969 A42 1.83348 -0.00051 -0.00077 0.00117 0.00039 1.83387 A43 1.92887 -0.00047 -0.00167 -0.00160 -0.00328 1.92559 A44 2.02276 0.00047 0.00102 0.00179 0.00284 2.02560 A45 1.88902 0.00028 0.00279 -0.00353 -0.00073 1.88829 A46 1.88438 0.00014 -0.00217 0.00367 0.00148 1.88586 A47 1.90595 -0.00001 -0.00047 0.00101 0.00055 1.90650 A48 1.95150 -0.00009 0.00160 -0.00284 -0.00125 1.95025 A49 1.92375 -0.00003 -0.00041 0.00183 0.00142 1.92517 A50 1.93801 -0.00004 0.00099 -0.00266 -0.00166 1.93635 A51 1.86037 0.00003 0.00048 -0.00099 -0.00051 1.85986 A52 1.94884 0.00005 0.00082 -0.00210 -0.00130 1.94754 A53 1.88205 0.00008 -0.00044 0.00194 0.00150 1.88355 A54 1.96441 0.00010 0.00079 -0.00083 -0.00004 1.96437 A55 1.88994 -0.00010 0.00013 -0.00295 -0.00282 1.88712 A56 1.90483 -0.00014 -0.00138 0.00161 0.00024 1.90507 A57 1.87058 0.00000 0.00006 0.00240 0.00246 1.87304 A58 1.97286 -0.00006 -0.00016 -0.00034 -0.00052 1.97235 A59 1.85072 -0.00028 -0.00061 0.00156 0.00096 1.85167 A60 1.92029 0.00012 -0.00051 0.00246 0.00196 1.92225 A61 2.04157 0.00022 0.00021 0.00027 0.00048 2.04205 A62 1.81500 -0.00015 0.00166 -0.00358 -0.00191 1.81308 A63 1.85911 0.00019 -0.00065 -0.00024 -0.00089 1.85822 A64 2.04084 0.00000 -0.00337 0.00563 0.00222 2.04306 A65 2.04722 0.00011 0.00096 -0.00269 -0.00173 2.04550 A66 1.76607 -0.00020 0.00039 0.00276 0.00318 1.76925 A67 1.92765 -0.00007 -0.00117 -0.00195 -0.00308 1.92456 A68 1.79674 0.00007 -0.00005 -0.00048 -0.00054 1.79621 A69 1.84580 0.00008 0.00442 -0.00361 0.00080 1.84660 A70 2.01700 0.00021 0.00363 -0.00452 -0.00093 2.01607 A71 1.87777 0.00005 -0.00119 -0.00372 -0.00492 1.87285 A72 1.87108 -0.00028 0.00122 -0.00127 -0.00002 1.87106 A73 1.90874 -0.00029 -0.00352 0.00636 0.00288 1.91162 A74 1.92281 0.00028 0.00003 -0.00052 -0.00049 1.92231 A75 1.85957 0.00000 -0.00041 0.00418 0.00376 1.86332 A76 2.19987 0.00003 -0.00118 0.00542 0.00433 2.20420 A77 2.02452 0.00015 0.00074 -0.00240 -0.00171 2.02281 A78 2.05231 -0.00020 0.00024 -0.00253 -0.00234 2.04997 A79 2.16006 -0.00038 -0.00046 -0.00072 -0.00126 2.15880 A80 1.86291 -0.00013 0.00125 -0.00296 -0.00169 1.86122 A81 2.22219 0.00050 -0.00149 0.00448 0.00306 2.22525 A82 1.81390 0.00010 0.00080 -0.00147 -0.00069 1.81321 A83 1.91592 -0.00005 0.00316 -0.00846 -0.00529 1.91063 A84 1.96707 -0.00021 -0.00201 0.00544 0.00343 1.97050 A85 1.94240 0.00016 0.00205 -0.00455 -0.00249 1.93991 A86 1.95432 0.00007 -0.00253 0.00484 0.00231 1.95663 A87 1.87127 -0.00006 -0.00125 0.00361 0.00235 1.87362 A88 1.81036 -0.00017 0.00047 -0.00055 -0.00008 1.81028 A89 1.95199 0.00013 0.00191 -0.00619 -0.00429 1.94770 A90 1.92452 -0.00008 -0.00180 0.00544 0.00364 1.92816 A91 1.94750 0.00006 0.00071 -0.00415 -0.00344 1.94405 A92 1.94706 0.00018 -0.00086 0.00170 0.00083 1.94789 A93 1.88297 -0.00012 -0.00043 0.00361 0.00318 1.88616 A94 1.93444 0.00001 -0.00048 0.00056 0.00008 1.93452 A95 1.90243 -0.00026 0.00042 -0.00100 -0.00058 1.90185 A96 1.98807 0.00023 0.00032 -0.00014 0.00018 1.98825 A97 1.86863 0.00002 -0.00024 0.00003 -0.00021 1.86843 A98 1.88869 -0.00008 -0.00034 0.00067 0.00033 1.88901 A99 1.87710 0.00007 0.00031 -0.00012 0.00019 1.87729 A100 1.71936 -0.00011 0.00013 0.00067 0.00080 1.72017 A101 1.88252 0.00002 -0.00071 0.00169 0.00098 1.88351 A102 1.92693 0.00008 0.00077 -0.00220 -0.00143 1.92550 A103 1.86966 -0.00003 0.00067 -0.00436 -0.00369 1.86597 A104 1.93272 -0.00015 -0.00010 0.00118 0.00108 1.93380 A105 1.94733 0.00012 -0.00052 0.00076 0.00024 1.94757 A106 1.90374 -0.00003 -0.00007 0.00265 0.00258 1.90632 A107 1.85972 0.00011 -0.00024 -0.00089 -0.00113 1.85860 A108 1.95336 0.00006 0.00024 0.00012 0.00036 1.95372 A109 1.94118 -0.00015 -0.00055 0.00214 0.00159 1.94277 A110 1.87514 -0.00005 0.00095 -0.00464 -0.00369 1.87146 A111 1.92925 0.00004 -0.00015 0.00049 0.00034 1.92958 A112 1.90389 0.00001 -0.00020 0.00245 0.00224 1.90614 A113 1.69065 -0.00013 0.00035 0.00170 0.00205 1.69270 D1 1.33153 -0.00010 0.00845 -0.01128 -0.00279 1.32873 D2 -0.68270 -0.00011 0.00619 -0.00778 -0.00156 -0.68425 D3 -2.82623 -0.00027 0.00720 -0.01222 -0.00499 -2.83122 D4 -0.91896 0.00008 0.01070 -0.01191 -0.00121 -0.92017 D5 -2.93318 0.00007 0.00843 -0.00841 0.00003 -2.93315 D6 1.20648 -0.00009 0.00944 -0.01285 -0.00341 1.20307 D7 -2.93518 0.00033 0.00851 -0.01129 -0.00277 -2.93795 D8 1.33379 0.00032 0.00625 -0.00778 -0.00153 1.33225 D9 -0.80975 0.00016 0.00726 -0.01223 -0.00497 -0.81471 D10 1.13354 0.00130 0.03140 0.03157 0.06294 1.19648 D11 -2.10312 -0.00034 -0.00320 -0.00995 -0.01317 -2.11629 D12 -2.91132 0.00104 0.02901 0.03039 0.05939 -2.85193 D13 0.13520 -0.00060 -0.00559 -0.01113 -0.01672 0.11848 D14 -0.90821 0.00104 0.02990 0.03335 0.06324 -0.84497 D15 2.13832 -0.00060 -0.00471 -0.00818 -0.01287 2.12544 D16 0.91253 -0.00058 -0.00817 0.01363 0.00547 0.91800 D17 3.01596 -0.00058 -0.00814 0.01207 0.00394 3.01989 D18 -1.23256 -0.00043 -0.00626 0.00945 0.00320 -1.22936 D19 3.01625 0.00001 -0.00841 0.01344 0.00503 3.02128 D20 -1.16350 0.00002 -0.00837 0.01187 0.00349 -1.16001 D21 0.87116 0.00017 -0.00650 0.00925 0.00276 0.87392 D22 -1.17931 -0.00006 -0.00527 0.01124 0.00598 -1.17333 D23 0.92412 -0.00006 -0.00523 0.00967 0.00445 0.92856 D24 2.95878 0.00009 -0.00335 0.00706 0.00371 2.96249 D25 1.50831 -0.00018 0.00701 -0.00595 0.00107 1.50938 D26 -0.59286 -0.00022 0.00487 0.00256 0.00743 -0.58542 D27 -2.68808 -0.00010 0.00538 -0.00160 0.00379 -2.68429 D28 -0.62459 0.00015 0.00819 -0.00689 0.00128 -0.62331 D29 -2.72576 0.00011 0.00605 0.00162 0.00765 -2.71811 D30 1.46221 0.00022 0.00656 -0.00254 0.00401 1.46621 D31 -2.68719 -0.00006 0.00457 -0.00091 0.00366 -2.68352 D32 1.49483 -0.00010 0.00243 0.00760 0.01003 1.50486 D33 -0.60039 0.00001 0.00294 0.00344 0.00639 -0.59401 D34 -2.15578 0.00034 0.00126 0.00972 0.01101 -2.14477 D35 -0.06094 -0.00010 -0.00163 0.00921 0.00758 -0.05336 D36 1.98169 0.00010 0.00085 0.00749 0.00835 1.99004 D37 1.96503 0.00022 -0.00046 0.01122 0.01078 1.97581 D38 -2.22332 -0.00021 -0.00335 0.01071 0.00735 -2.21597 D39 -0.18069 -0.00001 -0.00087 0.00898 0.00812 -0.17256 D40 -0.05897 0.00032 -0.00137 0.01130 0.00994 -0.04903 D41 2.03586 -0.00012 -0.00427 0.01079 0.00652 2.04238 D42 -2.20469 0.00008 -0.00178 0.00906 0.00728 -2.19740 D43 0.97897 -0.00003 0.00402 -0.01194 -0.00791 0.97106 D44 3.07077 0.00001 0.00199 -0.00700 -0.00501 3.06576 D45 -1.15789 -0.00001 0.00325 -0.00929 -0.00604 -1.16393 D46 3.12716 -0.00012 0.00518 -0.01299 -0.00780 3.11936 D47 -1.06423 -0.00008 0.00315 -0.00805 -0.00490 -1.06913 D48 0.99030 -0.00010 0.00441 -0.01035 -0.00593 0.98437 D49 -1.13955 0.00000 0.00632 -0.01241 -0.00609 -1.14563 D50 0.95225 0.00004 0.00428 -0.00747 -0.00319 0.94907 D51 3.00678 0.00002 0.00554 -0.00977 -0.00422 3.00256 D52 -3.08273 0.00004 0.00094 0.00247 0.00341 -3.07932 D53 1.06207 -0.00006 -0.00300 0.01061 0.00761 1.06968 D54 -1.15121 0.00002 -0.00070 0.00490 0.00420 -1.14701 D55 1.13326 0.00001 0.00061 0.00395 0.00457 1.13783 D56 -1.00513 -0.00010 -0.00332 0.01209 0.00876 -0.99636 D57 3.06477 -0.00001 -0.00102 0.00638 0.00536 3.07013 D58 -0.97184 0.00009 0.00048 0.00365 0.00413 -0.96771 D59 -3.11023 -0.00001 -0.00346 0.01179 0.00833 -3.10190 D60 0.95967 0.00007 -0.00115 0.00608 0.00492 0.96460 D61 3.13121 0.00020 0.01291 -0.02293 -0.01002 3.12119 D62 -0.97245 0.00003 0.01294 -0.02377 -0.01083 -0.98327 D63 1.28542 -0.00014 0.00995 -0.01687 -0.00692 1.27851 D64 1.03475 0.00021 0.01256 -0.02377 -0.01121 1.02354 D65 -3.06890 0.00005 0.01258 -0.02460 -0.01202 -3.08092 D66 -0.81104 -0.00012 0.00960 -0.01770 -0.00811 -0.81914 D67 -1.07974 0.00015 0.01195 -0.02223 -0.01028 -1.09002 D68 1.09979 -0.00002 0.01197 -0.02306 -0.01109 1.08870 D69 -2.92553 -0.00018 0.00899 -0.01616 -0.00718 -2.93271 D70 2.04678 -0.00020 0.00002 -0.00559 -0.00557 2.04121 D71 -0.82038 -0.00025 0.00267 -0.00913 -0.00647 -0.82685 D72 -0.06490 0.00003 0.00212 -0.00926 -0.00713 -0.07203 D73 -2.93207 -0.00002 0.00476 -0.01279 -0.00804 -2.94010 D74 -2.22930 0.00011 0.00577 -0.01638 -0.01060 -2.23991 D75 1.18672 0.00006 0.00842 -0.01992 -0.01151 1.17521 D76 1.18884 -0.00135 -0.03974 -0.02485 -0.06459 1.12425 D77 -0.91783 -0.00143 -0.03748 -0.02772 -0.06519 -0.98302 D78 -3.07462 -0.00179 -0.04066 -0.02301 -0.06366 -3.13828 D79 -1.85923 0.00016 -0.00576 0.01601 0.01024 -1.84898 D80 2.31729 0.00008 -0.00350 0.01314 0.00965 2.32694 D81 0.16050 -0.00028 -0.00668 0.01785 0.01118 0.17168 D82 -0.67838 0.00016 -0.00448 0.00801 0.00354 -0.67484 D83 -3.02892 0.00015 0.00040 0.00765 0.00805 -3.02087 D84 1.25708 0.00012 -0.00566 0.01144 0.00578 1.26286 D85 1.36391 -0.00004 -0.00695 0.00816 0.00118 1.36509 D86 -0.98663 -0.00006 -0.00206 0.00779 0.00569 -0.98093 D87 -2.98381 -0.00008 -0.00812 0.01158 0.00342 -2.98039 D88 -2.68706 0.00044 -0.00478 0.00675 0.00196 -2.68510 D89 1.24558 0.00042 0.00010 0.00638 0.00648 1.25206 D90 -0.75160 0.00039 -0.00596 0.01017 0.00421 -0.74740 D91 1.05609 -0.00023 0.00471 -0.00812 -0.00341 1.05268 D92 -0.99623 -0.00010 0.00502 -0.00787 -0.00285 -0.99908 D93 -3.09235 -0.00016 0.00412 -0.00691 -0.00279 -3.09514 D94 -0.96789 -0.00003 0.00562 -0.00883 -0.00320 -0.97110 D95 -3.02021 0.00010 0.00594 -0.00858 -0.00264 -3.02285 D96 1.16685 0.00005 0.00503 -0.00762 -0.00258 1.16427 D97 3.13786 0.00002 0.00480 -0.00513 -0.00032 3.13754 D98 1.08554 0.00015 0.00511 -0.00488 0.00024 1.08578 D99 -1.01058 0.00009 0.00421 -0.00392 0.00030 -1.01028 D100 -1.20479 0.00000 0.00028 -0.00604 -0.00575 -1.21054 D101 0.86940 -0.00005 0.00064 -0.00966 -0.00902 0.86038 D102 2.92894 0.00006 0.00089 -0.00594 -0.00505 2.92389 D103 2.99785 -0.00005 0.00239 -0.01053 -0.00813 2.98972 D104 -1.21114 -0.00010 0.00275 -0.01415 -0.01140 -1.22254 D105 0.84839 0.00001 0.00300 -0.01044 -0.00744 0.84096 D106 0.94033 -0.00005 0.00144 -0.00881 -0.00737 0.93296 D107 3.01452 -0.00009 0.00180 -0.01243 -0.01064 3.00388 D108 -1.20913 0.00002 0.00205 -0.00872 -0.00667 -1.21580 D109 0.45852 -0.00007 -0.00621 0.02166 0.01545 0.47397 D110 2.71744 -0.00005 -0.00653 0.02299 0.01646 2.73390 D111 -1.56188 0.00008 -0.00786 0.02474 0.01689 -1.54500 D112 -1.61097 -0.00014 -0.00624 0.02240 0.01616 -1.59482 D113 0.64794 -0.00011 -0.00656 0.02372 0.01717 0.66511 D114 2.65181 0.00001 -0.00789 0.02547 0.01759 2.66940 D115 2.64148 -0.00001 -0.00563 0.02029 0.01466 2.65614 D116 -1.38280 0.00002 -0.00595 0.02162 0.01567 -1.36713 D117 0.62107 0.00014 -0.00728 0.02337 0.01610 0.63717 D118 0.47938 -0.00018 0.00865 -0.02441 -0.01575 0.46363 D119 2.88083 -0.00008 0.00510 -0.02469 -0.01959 2.86124 D120 -1.43844 0.00002 0.00965 -0.02984 -0.02019 -1.45863 D121 -1.67772 0.00008 0.00947 -0.02652 -0.01704 -1.69477 D122 0.72373 0.00017 0.00591 -0.02680 -0.02088 0.70285 D123 2.68764 0.00027 0.01047 -0.03195 -0.02148 2.66616 D124 2.56160 -0.00016 0.00900 -0.02387 -0.01486 2.54674 D125 -1.32013 -0.00007 0.00545 -0.02414 -0.01870 -1.33883 D126 0.64379 0.00003 0.01000 -0.02929 -0.01930 0.62449 D127 2.09387 0.00009 0.00156 -0.00297 -0.00141 2.09246 D128 -1.97105 -0.00006 0.00099 -0.00190 -0.00092 -1.97197 D129 0.04858 0.00000 0.00274 -0.00643 -0.00369 0.04489 D130 -1.62188 0.00011 -0.00056 0.00151 0.00094 -1.62094 D131 2.54360 0.00021 -0.00108 0.00272 0.00166 2.54526 D132 0.37664 -0.00006 -0.00187 0.00442 0.00255 0.37919 D133 -0.15468 0.00033 0.00256 -0.00065 0.00185 -0.15283 D134 1.98323 0.00015 -0.00048 0.00169 0.00119 1.98442 D135 -2.30574 0.00004 -0.00094 0.00410 0.00315 -2.30259 D136 -2.55314 0.00029 0.00818 -0.00428 0.00385 -2.54929 D137 -0.41523 0.00010 0.00514 -0.00194 0.00319 -0.41205 D138 1.57899 -0.00001 0.00468 0.00047 0.00514 1.58413 D139 1.79781 0.00020 0.00652 -0.00104 0.00543 1.80324 D140 -2.34747 0.00002 0.00348 0.00130 0.00477 -2.34270 D141 -0.35325 -0.00009 0.00302 0.00371 0.00672 -0.34652 D142 1.60681 0.00001 -0.00458 0.00871 0.00411 1.61093 D143 -1.40900 0.00020 -0.00261 0.00419 0.00157 -1.40743 D144 -0.51454 0.00001 -0.00282 0.01185 0.00900 -0.50554 D145 2.75283 0.00020 -0.00085 0.00733 0.00646 2.75929 D146 -2.55283 0.00001 -0.00028 0.00334 0.00303 -2.54980 D147 0.71454 0.00020 0.00169 -0.00118 0.00049 0.71503 D148 -2.69865 0.00088 0.00709 -0.01184 -0.00475 -2.70340 D149 0.11052 0.00080 0.00436 -0.00899 -0.00463 0.10590 D150 0.31538 0.00071 0.00512 -0.00724 -0.00213 0.31326 D151 3.12455 0.00063 0.00240 -0.00438 -0.00200 3.12255 D152 0.46040 0.00022 0.00337 0.00350 0.00687 0.46726 D153 -1.61873 0.00000 -0.00102 0.01371 0.01268 -1.60604 D154 2.58001 0.00024 -0.00028 0.01140 0.01111 2.59112 D155 -2.39396 0.00035 0.00590 0.00094 0.00686 -2.38710 D156 1.81010 0.00013 0.00151 0.01115 0.01268 1.82278 D157 -0.27434 0.00038 0.00225 0.00884 0.01110 -0.26324 D158 0.11396 -0.00015 -0.00686 0.00198 -0.00487 0.10909 D159 2.21817 -0.00006 -0.00392 -0.00789 -0.01180 2.20637 D160 -1.95737 -0.00004 -0.00457 -0.00498 -0.00955 -1.96692 D161 2.17490 -0.00007 -0.00165 -0.01106 -0.01270 2.16219 D162 -2.00408 0.00002 0.00130 -0.02093 -0.01963 -2.02371 D163 0.10356 0.00003 0.00064 -0.01802 -0.01738 0.08618 D164 -2.01414 0.00001 -0.00356 -0.00630 -0.00985 -2.02399 D165 0.09007 0.00010 -0.00062 -0.01617 -0.01678 0.07329 D166 2.19771 0.00012 -0.00127 -0.01325 -0.01452 2.18319 D167 -0.57386 0.00005 -0.00273 0.00616 0.00343 -0.57043 D168 1.54001 -0.00007 -0.00283 0.00734 0.00451 1.54452 D169 -2.67231 -0.00008 -0.00209 0.00674 0.00465 -2.66767 D170 0.89824 -0.00002 0.00168 -0.00520 -0.00351 0.89473 D171 2.94321 0.00001 0.00282 -0.01126 -0.00844 2.93476 D172 -1.20546 -0.00005 0.00233 -0.00646 -0.00413 -1.20959 D173 -1.21201 -0.00004 0.00124 -0.00428 -0.00303 -1.21505 D174 0.83295 -0.00001 0.00238 -0.01034 -0.00796 0.82499 D175 2.96747 -0.00007 0.00189 -0.00554 -0.00365 2.96382 D176 2.94709 0.00001 0.00176 -0.00902 -0.00726 2.93983 D177 -1.29113 0.00005 0.00290 -0.01509 -0.01219 -1.30332 D178 0.84339 -0.00001 0.00241 -0.01029 -0.00788 0.83552 D179 -0.78418 0.00008 0.00005 -0.00012 -0.00007 -0.78425 D180 -2.88039 -0.00003 -0.00061 0.00265 0.00204 -2.87835 D181 1.32717 -0.00002 -0.00085 0.00220 0.00135 1.32852 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.100385 0.001800 NO RMS Displacement 0.016666 0.001200 NO Predicted change in Energy=-2.684223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.362711 0.451934 1.841566 2 6 0 2.445958 1.289992 1.045499 3 6 0 3.384084 0.036115 0.956136 4 6 0 -0.806538 2.803915 0.604394 5 6 0 4.010845 0.535108 -1.526518 6 6 0 4.640860 -1.636067 -0.518555 7 6 0 3.570136 -0.517170 -0.502590 8 6 0 0.930300 1.046192 0.929309 9 6 0 0.025831 1.681928 -0.150387 10 6 0 -2.322939 2.640035 0.495054 11 6 0 -2.685290 1.249257 1.001301 12 6 0 -2.188739 0.146719 0.039023 13 6 0 -0.921518 0.580990 -0.795150 14 6 0 -0.224394 -0.688911 -1.435190 15 6 0 1.269088 -0.618910 -1.545151 16 6 0 2.152880 -1.064276 -0.641207 17 6 0 1.862386 -1.848257 0.629519 18 6 0 2.777558 -1.178888 1.699713 19 1 0 -1.358459 1.135990 -1.633516 20 6 0 0.751807 2.421425 -1.292935 21 16 0 -2.035504 -1.420242 1.074560 22 6 0 -3.221986 -2.473964 0.152644 23 6 0 -4.324480 -1.573628 -0.390547 24 16 0 -3.490628 -0.204512 -1.268933 25 1 0 2.783600 2.056490 0.348970 26 1 0 2.568420 1.696741 2.055832 27 1 0 4.353894 0.336592 1.370384 28 1 0 -0.500949 3.784251 0.228673 29 1 0 -0.555468 2.786721 1.669280 30 1 0 4.059781 0.097517 -2.529422 31 1 0 5.013633 0.899688 -1.278525 32 1 0 3.349114 1.398548 -1.576733 33 1 0 4.749814 -2.030614 -1.534093 34 1 0 4.400745 -2.476866 0.134087 35 1 0 5.612462 -1.236531 -0.207338 36 1 0 -2.813749 3.406517 1.105074 37 1 0 -2.674346 2.786739 -0.533632 38 1 0 -2.193274 1.104063 1.968479 39 1 0 -3.760348 1.128164 1.161520 40 1 0 -0.505434 -1.552476 -0.830867 41 1 0 -0.668004 -0.837724 -2.423183 42 1 0 1.656908 -0.056239 -2.389911 43 1 0 2.132934 -2.900368 0.479815 44 1 0 0.810826 -1.820421 0.913904 45 1 0 2.205894 -0.869470 2.573673 46 1 0 3.567843 -1.856122 2.033885 47 1 0 1.415441 3.195410 -0.895818 48 1 0 0.008535 2.926041 -1.919152 49 1 0 1.335487 1.771324 -1.936916 50 1 0 -2.712384 -2.997522 -0.660645 51 1 0 -3.614805 -3.207590 0.863080 52 1 0 -4.952772 -2.091922 -1.120701 53 1 0 -4.954003 -1.185979 0.415057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4246467 0.1765459 0.1578079 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2566.0016807581 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2565.9204201480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.44D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003189 -0.000501 0.000315 Ang= 0.37 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25456707. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2883. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2907 2839. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2883. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2570 1518. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87542489 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 0.002301716 0.000359183 -0.000035851 2 6 0.001629094 0.001004644 0.001371801 3 6 -0.000156221 0.000576855 -0.000637850 4 6 0.000353999 0.000264136 0.000733309 5 6 0.000407567 -0.000133071 0.000636552 6 6 0.000491794 -0.000120549 -0.000230455 7 6 -0.000757451 0.000117546 -0.000177611 8 6 -0.003942471 -0.000166481 -0.001204892 9 6 0.000630588 -0.000410057 0.000512799 10 6 0.000063820 0.000155419 -0.000054625 11 6 0.000664051 0.000171727 0.000386277 12 6 -0.001049716 -0.000795240 0.000288242 13 6 0.000332650 -0.000501195 -0.000259070 14 6 -0.000498119 -0.000382859 -0.000151684 15 6 0.000745300 0.001046938 -0.000595054 16 6 0.000670349 -0.000765965 -0.000491347 17 6 0.000419714 0.000006069 0.000391871 18 6 -0.001155988 -0.000699277 -0.000079931 19 1 -0.000155721 0.000467990 -0.000212514 20 6 -0.000693685 0.000058616 -0.000263326 21 16 -0.001511078 0.000146279 0.000050111 22 6 -0.000502681 0.000584465 0.000074231 23 6 0.000225879 0.000052646 -0.000870271 24 16 0.000122361 -0.000502722 -0.000130858 25 1 0.000229883 -0.000361121 -0.000171032 26 1 0.000123466 0.000102753 -0.000005298 27 1 -0.000408177 0.000107799 0.000160571 28 1 0.000313721 -0.000028826 -0.000267553 29 1 0.000150011 -0.000058626 -0.000355618 30 1 0.000015031 -0.000073654 -0.000088715 31 1 -0.000127341 0.000002849 0.000225863 32 1 -0.000289736 -0.000435426 0.000148326 33 1 -0.000042890 -0.000098175 -0.000116388 34 1 0.000302179 0.000095322 -0.000216046 35 1 0.000004621 0.000092050 0.000056226 36 1 -0.000008676 0.000051367 0.000108279 37 1 0.000196874 -0.000176098 -0.000153100 38 1 -0.000042183 -0.000021928 0.000152869 39 1 0.000153214 0.000083975 0.000082465 40 1 0.000605093 0.000190313 -0.000473830 41 1 0.000053239 -0.000265279 0.000363680 42 1 0.000324948 0.000339561 0.000360646 43 1 -0.000076371 -0.000189220 0.000582524 44 1 0.000400623 0.000073313 -0.000408058 45 1 -0.000312805 0.000464527 0.000378359 46 1 -0.000453159 -0.000209801 -0.000218519 47 1 0.000075114 -0.000078449 0.000025738 48 1 -0.000085996 -0.000050461 0.000098129 49 1 -0.000098869 0.000049622 -0.000209603 50 1 0.000187044 -0.000182264 0.000160913 51 1 0.000335981 0.000058979 0.000176788 52 1 -0.000112462 -0.000058529 0.000343142 53 1 -0.000048128 0.000040334 0.000209388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003942471 RMS 0.000561346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433614 RMS 0.000340547 Search for a local minimum. Step number 8 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 DE= -2.44D-05 DEPred=-2.68D-04 R= 9.08D-02 Trust test= 9.08D-02 RLast= 1.96D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00218 0.00231 0.00269 0.00280 0.00341 Eigenvalues --- 0.00379 0.00394 0.00595 0.00777 0.00907 Eigenvalues --- 0.01117 0.01228 0.01442 0.01701 0.01929 Eigenvalues --- 0.02220 0.02484 0.02820 0.02844 0.03087 Eigenvalues --- 0.03203 0.03746 0.04006 0.04088 0.04188 Eigenvalues --- 0.04262 0.04337 0.04408 0.04625 0.04657 Eigenvalues --- 0.04719 0.04830 0.04964 0.05065 0.05100 Eigenvalues --- 0.05167 0.05194 0.05209 0.05444 0.05532 Eigenvalues --- 0.05553 0.05585 0.05632 0.05712 0.05824 Eigenvalues --- 0.05835 0.05916 0.05964 0.06336 0.06455 Eigenvalues --- 0.06791 0.06863 0.07400 0.07681 0.07693 Eigenvalues --- 0.07882 0.07964 0.08130 0.08226 0.08584 Eigenvalues --- 0.08882 0.09322 0.09458 0.09639 0.09772 Eigenvalues --- 0.09940 0.10225 0.10474 0.10681 0.10857 Eigenvalues --- 0.10974 0.11103 0.11383 0.11979 0.12517 Eigenvalues --- 0.13170 0.14261 0.15397 0.15802 0.15953 Eigenvalues --- 0.15974 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16108 0.16222 0.16889 0.18284 Eigenvalues --- 0.18917 0.18969 0.20005 0.20245 0.20805 Eigenvalues --- 0.21673 0.21942 0.22019 0.23720 0.24179 Eigenvalues --- 0.24411 0.24670 0.25045 0.25422 0.25692 Eigenvalues --- 0.26450 0.26910 0.27136 0.27429 0.27724 Eigenvalues --- 0.27991 0.28225 0.28575 0.29047 0.29303 Eigenvalues --- 0.29372 0.29452 0.29727 0.30352 0.31695 Eigenvalues --- 0.33233 0.33583 0.33700 0.33769 0.33803 Eigenvalues --- 0.33847 0.33872 0.33925 0.33953 0.33973 Eigenvalues --- 0.34036 0.34076 0.34079 0.34081 0.34087 Eigenvalues --- 0.34117 0.34135 0.34153 0.34189 0.34197 Eigenvalues --- 0.34234 0.34339 0.34353 0.34378 0.34566 Eigenvalues --- 0.34812 0.34975 0.35174 0.35249 0.36087 Eigenvalues --- 0.39617 0.54115 0.86813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.11621971D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.28201 0.22992 0.38226 0.10581 Iteration 1 RMS(Cart)= 0.02196342 RMS(Int)= 0.00012039 Iteration 2 RMS(Cart)= 0.00022306 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32022 -0.00103 -0.00152 -0.00011 -0.00163 2.31860 R2 2.96408 -0.00085 -0.00136 -0.00089 -0.00225 2.96183 R3 2.90929 -0.00027 -0.00044 0.00032 -0.00012 2.90917 R4 2.05857 0.00028 0.00055 -0.00006 0.00049 2.05905 R5 2.07114 -0.00007 0.00015 -0.00005 0.00011 2.07124 R6 2.96911 0.00055 0.00213 -0.00129 0.00085 2.96996 R7 2.92573 0.00033 0.00049 -0.00028 0.00021 2.92594 R8 2.07218 0.00013 -0.00015 0.00031 0.00016 2.07234 R9 3.00067 -0.00073 -0.00304 0.00017 -0.00287 2.99780 R10 2.88967 -0.00010 -0.00047 0.00060 0.00013 2.88979 R11 2.06630 0.00022 0.00052 0.00003 0.00055 2.06685 R12 2.06777 -0.00025 -0.00064 0.00025 -0.00040 2.06738 R13 2.89686 -0.00075 -0.00045 -0.00079 -0.00123 2.89563 R14 2.06983 0.00003 -0.00021 0.00015 -0.00006 2.06977 R15 2.07009 -0.00010 0.00007 -0.00020 -0.00013 2.06996 R16 2.05793 0.00043 0.00010 0.00047 0.00057 2.05850 R17 2.92672 0.00026 0.00003 0.00007 0.00011 2.92682 R18 2.06911 -0.00001 -0.00005 -0.00011 -0.00016 2.06895 R19 2.06192 -0.00021 -0.00029 0.00026 -0.00003 2.06188 R20 2.07052 0.00004 -0.00003 0.00018 0.00016 2.07067 R21 2.88278 -0.00019 -0.00034 -0.00011 -0.00044 2.88233 R22 2.92020 0.00053 0.00242 -0.00081 0.00160 2.92181 R23 3.00297 0.00012 0.00293 -0.00164 0.00128 3.00426 R24 2.91491 -0.00005 0.00084 -0.00109 -0.00025 2.91466 R25 2.87949 -0.00008 -0.00029 0.00031 0.00002 2.87951 R26 2.07053 -0.00002 -0.00018 0.00012 -0.00006 2.07047 R27 2.07285 0.00030 0.00042 0.00017 0.00059 2.07344 R28 2.92030 -0.00125 -0.00122 -0.00079 -0.00201 2.91830 R29 2.06888 0.00004 0.00022 0.00003 0.00024 2.06912 R30 2.06671 -0.00006 -0.00011 -0.00004 -0.00015 2.06656 R31 2.98211 0.00143 0.00303 -0.00108 0.00195 2.98406 R32 3.56111 0.00011 0.00129 -0.00091 0.00038 3.56149 R33 3.54998 0.00021 0.00470 -0.00157 0.00312 3.55311 R34 2.99286 0.00078 0.00286 -0.00210 0.00077 2.99363 R35 2.07164 -0.00030 -0.00053 -0.00008 -0.00061 2.07103 R36 2.83300 0.00082 0.00336 -0.00026 0.00309 2.83609 R37 2.06139 -0.00047 -0.00080 0.00011 -0.00068 2.06071 R38 2.06583 0.00019 -0.00021 0.00059 0.00038 2.06621 R39 2.53291 -0.00058 -0.00029 -0.00026 -0.00055 2.53236 R40 2.05331 -0.00023 -0.00058 0.00022 -0.00036 2.05295 R41 2.87447 0.00051 0.00280 -0.00140 0.00140 2.87587 R42 2.94634 0.00104 -0.00045 0.00135 0.00089 2.94723 R43 2.07229 0.00021 0.00032 0.00011 0.00043 2.07272 R44 2.05922 -0.00044 -0.00154 0.00042 -0.00112 2.05810 R45 2.05828 0.00032 0.00074 -0.00020 0.00054 2.05882 R46 2.06566 -0.00037 -0.00035 0.00010 -0.00025 2.06541 R47 2.06764 -0.00009 -0.00014 -0.00015 -0.00029 2.06736 R48 2.06943 0.00001 0.00010 -0.00007 0.00003 2.06946 R49 2.05105 -0.00007 -0.00040 0.00048 0.00008 2.05113 R50 3.46804 -0.00002 -0.00064 -0.00035 -0.00098 3.46706 R51 2.87906 0.00034 0.00139 -0.00026 0.00114 2.88020 R52 2.06599 0.00012 0.00062 -0.00018 0.00044 2.06643 R53 2.06770 0.00009 0.00012 0.00014 0.00027 2.06797 R54 3.45430 0.00016 -0.00066 0.00035 -0.00030 3.45399 R55 2.06707 0.00009 0.00030 -0.00001 0.00029 2.06737 R56 2.06627 0.00008 0.00045 -0.00007 0.00038 2.06664 A1 2.04646 0.00064 0.00364 0.00023 0.00386 2.05032 A2 1.91843 0.00020 0.00044 0.00035 0.00079 1.91922 A3 1.85706 -0.00056 0.00049 -0.00194 -0.00145 1.85561 A4 1.94799 -0.00052 -0.00302 0.00033 -0.00269 1.94530 A5 1.81146 0.00003 -0.00164 0.00155 -0.00007 1.81138 A6 1.86885 0.00016 -0.00015 -0.00071 -0.00086 1.86799 A7 1.98802 -0.00015 -0.00218 -0.00085 -0.00303 1.98499 A8 1.94515 -0.00046 0.00047 0.00015 0.00062 1.94578 A9 1.86334 -0.00007 -0.00196 0.00064 -0.00131 1.86203 A10 1.78845 0.00041 0.00219 0.00037 0.00257 1.79101 A11 1.92037 0.00020 0.00304 -0.00008 0.00297 1.92334 A12 1.96068 0.00008 -0.00145 -0.00029 -0.00174 1.95894 A13 1.99338 0.00032 0.00162 -0.00071 0.00094 1.99432 A14 1.90040 -0.00047 -0.00202 -0.00100 -0.00302 1.89738 A15 1.90839 0.00008 0.00043 0.00145 0.00187 1.91025 A16 1.92694 0.00014 0.00033 -0.00108 -0.00076 1.92618 A17 1.87072 -0.00013 -0.00086 0.00244 0.00158 1.87229 A18 1.85914 0.00005 0.00046 -0.00105 -0.00059 1.85856 A19 1.92858 0.00028 0.00090 0.00064 0.00154 1.93012 A20 1.91816 -0.00026 -0.00023 -0.00108 -0.00130 1.91685 A21 1.98271 -0.00045 -0.00177 0.00006 -0.00171 1.98100 A22 1.87481 0.00009 0.00054 0.00041 0.00095 1.87576 A23 1.87726 0.00006 -0.00014 0.00005 -0.00010 1.87716 A24 1.87844 0.00030 0.00083 -0.00006 0.00077 1.87920 A25 1.91632 -0.00031 -0.00125 -0.00063 -0.00188 1.91444 A26 1.98057 0.00046 0.00046 0.00031 0.00077 1.98134 A27 1.92484 0.00008 0.00059 0.00085 0.00144 1.92628 A28 1.87444 -0.00008 -0.00027 -0.00003 -0.00030 1.87414 A29 1.88242 0.00003 0.00006 0.00001 0.00007 1.88249 A30 1.88204 -0.00020 0.00040 -0.00055 -0.00015 1.88189 A31 1.99594 -0.00008 -0.00121 -0.00052 -0.00174 1.99421 A32 1.92393 0.00039 0.00593 -0.00151 0.00442 1.92836 A33 1.67161 0.00010 0.00101 0.00144 0.00244 1.67405 A34 1.86531 -0.00014 -0.00132 0.00093 -0.00039 1.86492 A35 2.04045 -0.00030 -0.00322 -0.00162 -0.00484 2.03562 A36 1.96303 0.00010 -0.00040 0.00118 0.00079 1.96382 A37 2.06653 -0.00043 0.00106 -0.00027 0.00090 2.06743 A38 2.03496 -0.00021 0.00029 -0.00046 -0.00006 2.03490 A39 2.16979 0.00080 0.00218 0.00096 0.00321 2.17299 A40 1.83940 0.00050 0.00182 -0.00031 0.00151 1.84092 A41 1.94969 0.00006 -0.00299 -0.00044 -0.00341 1.94628 A42 1.83387 -0.00081 -0.00231 -0.00131 -0.00362 1.83025 A43 1.92559 -0.00053 0.00181 0.00061 0.00242 1.92801 A44 2.02560 0.00008 -0.00133 0.00098 -0.00036 2.02524 A45 1.88829 0.00067 0.00249 0.00031 0.00279 1.89108 A46 1.88586 -0.00031 -0.00267 0.00180 -0.00084 1.88502 A47 1.90650 0.00014 -0.00069 0.00077 0.00007 1.90657 A48 1.95025 0.00004 0.00219 -0.00186 0.00033 1.95058 A49 1.92517 -0.00011 -0.00155 0.00031 -0.00123 1.92394 A50 1.93635 0.00027 0.00202 -0.00075 0.00125 1.93760 A51 1.85986 -0.00002 0.00068 -0.00028 0.00040 1.86026 A52 1.94754 -0.00001 0.00190 -0.00062 0.00129 1.94883 A53 1.88355 -0.00002 -0.00124 0.00021 -0.00103 1.88252 A54 1.96437 0.00019 0.00137 0.00010 0.00147 1.96584 A55 1.88712 0.00002 0.00173 -0.00083 0.00090 1.88802 A56 1.90507 -0.00015 -0.00207 0.00121 -0.00087 1.90420 A57 1.87304 -0.00003 -0.00179 -0.00011 -0.00189 1.87115 A58 1.97235 0.00040 0.00048 0.00023 0.00073 1.97307 A59 1.85167 -0.00093 -0.00254 -0.00122 -0.00376 1.84791 A60 1.92225 -0.00005 -0.00169 0.00181 0.00011 1.92236 A61 2.04205 0.00038 0.00101 -0.00138 -0.00038 2.04167 A62 1.81308 -0.00019 0.00209 -0.00082 0.00127 1.81435 A63 1.85822 0.00042 0.00060 0.00178 0.00239 1.86061 A64 2.04306 -0.00085 -0.00354 0.00062 -0.00288 2.04018 A65 2.04550 -0.00013 0.00192 0.00172 0.00363 2.04913 A66 1.76925 0.00027 -0.00348 0.00016 -0.00330 1.76595 A67 1.92456 0.00101 0.00280 -0.00138 0.00141 1.92597 A68 1.79621 0.00003 -0.00041 0.00199 0.00159 1.79780 A69 1.84660 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0.00168 -2.38543 D156 1.82278 -0.00005 -0.01119 0.00663 -0.00455 1.81822 D157 -0.26324 0.00021 -0.00865 0.00709 -0.00157 -0.26481 D158 0.10909 -0.00028 0.00055 -0.00206 -0.00151 0.10758 D159 2.20637 -0.00004 0.00847 -0.00313 0.00534 2.21171 D160 -1.96692 -0.00013 0.00685 -0.00363 0.00321 -1.96371 D161 2.16219 0.00007 0.01108 -0.00493 0.00614 2.16833 D162 -2.02371 0.00031 0.01900 -0.00600 0.01298 -2.01073 D163 0.08618 0.00022 0.01737 -0.00651 0.01086 0.09704 D164 -2.02399 0.00003 0.00753 -0.00316 0.00438 -2.01961 D165 0.07329 0.00027 0.01544 -0.00423 0.01122 0.08451 D166 2.18319 0.00018 0.01382 -0.00473 0.00909 2.19228 D167 -0.57043 -0.00002 -0.00470 -0.00155 -0.00625 -0.57669 D168 1.54452 -0.00014 -0.00611 -0.00179 -0.00790 1.53663 D169 -2.66767 -0.00010 -0.00548 -0.00245 -0.00793 -2.67560 D170 0.89473 0.00007 0.00433 -0.00059 0.00374 0.89847 D171 2.93476 0.00028 0.00928 -0.00129 0.00799 2.94276 D172 -1.20959 -0.00004 0.00513 -0.00160 0.00353 -1.20606 D173 -1.21505 -0.00008 0.00334 -0.00034 0.00300 -1.21204 D174 0.82499 0.00013 0.00830 -0.00104 0.00726 0.83224 D175 2.96382 -0.00019 0.00415 -0.00136 0.00279 2.96661 D176 2.93983 0.00011 0.00740 -0.00055 0.00685 2.94669 D177 -1.30332 0.00032 0.01236 -0.00126 0.01110 -1.29221 D178 0.83552 0.00000 0.00821 -0.00157 0.00664 0.84216 D179 -0.78425 0.00024 -0.00004 0.00308 0.00304 -0.78121 D180 -2.87835 0.00007 -0.00257 0.00346 0.00089 -2.87746 D181 1.32852 0.00012 -0.00218 0.00384 0.00166 1.33018 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.126405 0.001800 NO RMS Displacement 0.021982 0.001200 NO Predicted change in Energy=-2.125465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.352823 0.440158 1.838496 2 6 0 2.441271 1.280285 1.058829 3 6 0 3.370465 0.021453 0.966770 4 6 0 -0.818002 2.806051 0.609948 5 6 0 4.004717 0.550191 -1.506098 6 6 0 4.637010 -1.632698 -0.527338 7 6 0 3.564344 -0.515874 -0.497378 8 6 0 0.923261 1.052671 0.941373 9 6 0 0.023185 1.690778 -0.141806 10 6 0 -2.333103 2.645952 0.478314 11 6 0 -2.705146 1.255994 0.979783 12 6 0 -2.188384 0.151110 0.032663 13 6 0 -0.920255 0.592473 -0.798357 14 6 0 -0.223187 -0.670812 -1.452403 15 6 0 1.272393 -0.606477 -1.559600 16 6 0 2.148544 -1.061404 -0.653409 17 6 0 1.842818 -1.853858 0.609349 18 6 0 2.749625 -1.196092 1.694439 19 1 0 -1.355249 1.156439 -1.631310 20 6 0 0.754287 2.441988 -1.273212 21 16 0 -2.019580 -1.398571 1.091875 22 6 0 -3.176126 -2.483440 0.169081 23 6 0 -4.291258 -1.608337 -0.390979 24 16 0 -3.479202 -0.232849 -1.279438 25 1 0 2.784166 2.047304 0.365040 26 1 0 2.567482 1.682907 2.070413 27 1 0 4.337491 0.311911 1.394679 28 1 0 -0.505776 3.787953 0.243033 29 1 0 -0.580504 2.783657 1.677632 30 1 0 4.063505 0.125734 -2.514070 31 1 0 5.002904 0.918415 -1.245559 32 1 0 3.336386 1.409269 -1.549847 33 1 0 4.756306 -2.002208 -1.551010 34 1 0 4.391246 -2.489535 0.101893 35 1 0 5.605261 -1.240486 -0.196678 36 1 0 -2.830971 3.412553 1.082376 37 1 0 -2.669524 2.794421 -0.555447 38 1 0 -2.234369 1.114837 1.958211 39 1 0 -3.782905 1.133167 1.118567 40 1 0 -0.504974 -1.542535 -0.860928 41 1 0 -0.668159 -0.808764 -2.441580 42 1 0 1.666662 -0.041296 -2.399442 43 1 0 2.103690 -2.908332 0.457444 44 1 0 0.788754 -1.818636 0.881101 45 1 0 2.174029 -0.894834 2.569023 46 1 0 3.535795 -1.877733 2.028924 47 1 0 1.409491 3.217308 -0.865269 48 1 0 0.012647 2.946270 -1.901655 49 1 0 1.347534 1.800263 -1.916922 50 1 0 -2.651083 -3.003393 -0.636981 51 1 0 -3.560903 -3.221225 0.879827 52 1 0 -4.908036 -2.147025 -1.116404 53 1 0 -4.931717 -1.224669 0.408158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4228473 0.1775376 0.1584814 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2567.3456373815 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2567.2642977345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000828 0.000773 -0.001110 Ang= -0.18 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25351947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2871. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2906 2790. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2871. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2090 905. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87562542 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 0.000072833 -0.000042475 -0.000336221 2 6 0.000032776 0.000003324 0.000242990 3 6 0.000061056 -0.000043763 -0.000120774 4 6 -0.000013221 -0.000163473 0.000181153 5 6 0.000152684 0.000020352 0.000079603 6 6 0.000030925 -0.000073641 -0.000079808 7 6 -0.000103893 0.000119435 -0.000088617 8 6 0.000096860 0.000095050 0.000136902 9 6 0.000073157 -0.000033887 0.000118165 10 6 -0.000090544 0.000055778 0.000053971 11 6 0.000089605 0.000131385 -0.000023526 12 6 -0.000092998 -0.000175352 0.000065949 13 6 -0.000099531 -0.000092401 -0.000104161 14 6 -0.000070642 -0.000097409 0.000078155 15 6 0.000018559 0.000172941 -0.000174088 16 6 -0.000049744 -0.000076931 -0.000036535 17 6 -0.000008568 -0.000169944 0.000021935 18 6 -0.000080791 0.000091993 -0.000041988 19 1 -0.000051379 0.000045967 -0.000012867 20 6 -0.000093974 0.000130171 0.000004425 21 16 -0.000048461 -0.000017839 -0.000027003 22 6 -0.000156583 0.000058935 -0.000007485 23 6 0.000017968 0.000024109 -0.000068792 24 16 -0.000013784 -0.000010816 -0.000022383 25 1 -0.000028388 -0.000118108 -0.000049065 26 1 -0.000004166 0.000022466 -0.000039204 27 1 -0.000068884 0.000000507 0.000043634 28 1 0.000002935 -0.000055793 -0.000009417 29 1 0.000018344 0.000004078 -0.000067913 30 1 -0.000000707 -0.000007250 -0.000032076 31 1 -0.000017024 -0.000002179 0.000002780 32 1 0.000026820 -0.000013385 0.000001016 33 1 0.000015599 -0.000010747 -0.000005234 34 1 -0.000013341 0.000012333 0.000010439 35 1 0.000009960 0.000009075 0.000011494 36 1 0.000002266 0.000002856 0.000022047 37 1 0.000030125 -0.000032846 -0.000076063 38 1 -0.000062632 -0.000018445 -0.000008004 39 1 0.000016356 0.000024582 -0.000013373 40 1 0.000188431 0.000036655 -0.000048985 41 1 -0.000006327 -0.000005292 0.000083385 42 1 0.000041414 -0.000004052 0.000090407 43 1 -0.000006911 0.000044393 0.000093720 44 1 0.000044869 0.000055455 -0.000095168 45 1 -0.000010157 0.000110288 0.000047468 46 1 -0.000019750 -0.000010835 -0.000031324 47 1 0.000031190 0.000062290 0.000019176 48 1 0.000004827 -0.000010515 0.000009907 49 1 0.000067356 -0.000003303 -0.000026973 50 1 0.000034099 -0.000043568 0.000069535 51 1 0.000076190 0.000006683 0.000046860 52 1 -0.000021846 -0.000022977 0.000070933 53 1 -0.000022960 0.000016128 0.000040997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336221 RMS 0.000075058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331788 RMS 0.000050359 Search for a local minimum. Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 DE= -2.01D-04 DEPred=-2.13D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.7838D-01 4.4822D-01 Trust test= 9.43D-01 RLast= 1.49D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00235 0.00277 0.00301 0.00339 Eigenvalues --- 0.00378 0.00436 0.00630 0.00781 0.00912 Eigenvalues --- 0.01136 0.01250 0.01444 0.01700 0.01972 Eigenvalues --- 0.02197 0.02451 0.02869 0.02883 0.03071 Eigenvalues --- 0.03350 0.03752 0.04006 0.04118 0.04178 Eigenvalues --- 0.04250 0.04337 0.04398 0.04586 0.04673 Eigenvalues --- 0.04712 0.04825 0.04962 0.05069 0.05100 Eigenvalues --- 0.05180 0.05202 0.05245 0.05442 0.05536 Eigenvalues --- 0.05549 0.05586 0.05642 0.05723 0.05826 Eigenvalues --- 0.05843 0.05901 0.05963 0.06345 0.06487 Eigenvalues --- 0.06765 0.06884 0.07456 0.07679 0.07715 Eigenvalues --- 0.07915 0.07974 0.08140 0.08241 0.08595 Eigenvalues --- 0.08835 0.09333 0.09457 0.09673 0.09828 Eigenvalues --- 0.10022 0.10247 0.10449 0.10697 0.10857 Eigenvalues --- 0.10984 0.11205 0.11420 0.11941 0.12495 Eigenvalues --- 0.13142 0.14236 0.15597 0.15819 0.15935 Eigenvalues --- 0.15986 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16149 0.16236 0.17030 0.18386 Eigenvalues --- 0.18943 0.18984 0.20196 0.20271 0.21254 Eigenvalues --- 0.21656 0.21979 0.22082 0.23706 0.24179 Eigenvalues --- 0.24458 0.24660 0.25163 0.25429 0.25626 Eigenvalues --- 0.26470 0.26942 0.27156 0.27508 0.27666 Eigenvalues --- 0.27949 0.28229 0.28577 0.28950 0.29207 Eigenvalues --- 0.29342 0.29647 0.29926 0.30586 0.31825 Eigenvalues --- 0.33228 0.33600 0.33696 0.33773 0.33817 Eigenvalues --- 0.33847 0.33902 0.33930 0.33953 0.33974 Eigenvalues --- 0.34038 0.34076 0.34081 0.34085 0.34090 Eigenvalues --- 0.34116 0.34135 0.34159 0.34169 0.34197 Eigenvalues --- 0.34223 0.34333 0.34353 0.34373 0.34587 Eigenvalues --- 0.34813 0.34983 0.35182 0.35278 0.36777 Eigenvalues --- 0.39819 0.54214 0.86949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.53052857D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74126 0.06641 0.04605 0.09166 0.05462 Iteration 1 RMS(Cart)= 0.00372881 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31860 -0.00033 -0.00012 -0.00031 -0.00043 2.31817 R2 2.96183 -0.00006 0.00023 -0.00082 -0.00059 2.96124 R3 2.90917 -0.00006 -0.00008 -0.00027 -0.00035 2.90882 R4 2.05905 0.00006 0.00004 0.00014 0.00017 2.05923 R5 2.07124 0.00002 0.00000 0.00006 0.00006 2.07130 R6 2.96996 0.00001 0.00037 -0.00031 0.00006 2.97002 R7 2.92594 0.00001 0.00012 -0.00035 -0.00023 2.92571 R8 2.07234 0.00000 -0.00008 0.00011 0.00003 2.07237 R9 2.99780 0.00011 -0.00018 0.00019 0.00000 2.99781 R10 2.88979 -0.00012 -0.00011 -0.00016 -0.00027 2.88952 R11 2.06685 0.00002 0.00001 0.00010 0.00011 2.06696 R12 2.06738 -0.00003 -0.00011 0.00002 -0.00009 2.06729 R13 2.89563 -0.00003 0.00015 -0.00037 -0.00022 2.89541 R14 2.06977 -0.00001 -0.00005 0.00004 -0.00001 2.06976 R15 2.06996 0.00001 0.00004 -0.00005 0.00000 2.06996 R16 2.05850 -0.00001 -0.00011 0.00017 0.00006 2.05856 R17 2.92682 -0.00004 -0.00005 -0.00003 -0.00008 2.92674 R18 2.06895 0.00001 0.00001 0.00000 0.00001 2.06896 R19 2.06188 0.00002 -0.00006 0.00012 0.00006 2.06194 R20 2.07067 0.00000 -0.00004 0.00006 0.00002 2.07070 R21 2.88233 0.00006 0.00002 0.00026 0.00028 2.88261 R22 2.92181 -0.00005 0.00033 -0.00045 -0.00013 2.92168 R23 3.00426 0.00000 0.00048 -0.00061 -0.00014 3.00412 R24 2.91466 -0.00001 0.00022 -0.00027 -0.00005 2.91461 R25 2.87951 -0.00008 -0.00007 -0.00014 -0.00021 2.87930 R26 2.07047 -0.00001 -0.00004 0.00003 -0.00001 2.07046 R27 2.07344 0.00007 -0.00001 0.00023 0.00022 2.07366 R28 2.91830 -0.00009 0.00009 -0.00053 -0.00044 2.91785 R29 2.06912 0.00001 -0.00002 0.00010 0.00008 2.06920 R30 2.06656 -0.00003 -0.00001 -0.00006 -0.00007 2.06649 R31 2.98406 0.00022 0.00055 0.00013 0.00068 2.98474 R32 3.56149 0.00000 0.00039 -0.00040 -0.00001 3.56148 R33 3.55311 0.00001 0.00065 -0.00045 0.00019 3.55330 R34 2.99363 0.00020 0.00070 -0.00033 0.00037 2.99401 R35 2.07103 -0.00004 -0.00005 -0.00008 -0.00013 2.07090 R36 2.83609 0.00024 0.00034 0.00061 0.00096 2.83705 R37 2.06071 -0.00006 -0.00010 -0.00006 -0.00016 2.06054 R38 2.06621 -0.00001 -0.00016 0.00023 0.00007 2.06627 R39 2.53236 0.00004 0.00007 0.00000 0.00007 2.53243 R40 2.05295 -0.00006 -0.00009 -0.00005 -0.00014 2.05281 R41 2.87587 0.00004 0.00047 -0.00001 0.00046 2.87633 R42 2.94723 0.00011 -0.00019 0.00055 0.00036 2.94759 R43 2.07272 0.00007 0.00000 0.00019 0.00020 2.07291 R44 2.05810 -0.00011 -0.00021 -0.00010 -0.00031 2.05779 R45 2.05882 0.00001 0.00005 0.00005 0.00010 2.05892 R46 2.06541 -0.00002 -0.00004 -0.00002 -0.00006 2.06535 R47 2.06736 0.00001 0.00001 -0.00003 -0.00002 2.06734 R48 2.06946 0.00000 0.00001 0.00001 0.00001 2.06948 R49 2.05113 0.00006 -0.00014 0.00033 0.00019 2.05131 R50 3.46706 0.00004 0.00015 -0.00010 0.00005 3.46711 R51 2.88020 0.00001 0.00019 -0.00009 0.00010 2.88030 R52 2.06643 0.00002 0.00007 0.00004 0.00010 2.06653 R53 2.06797 0.00002 -0.00002 0.00009 0.00007 2.06804 R54 3.45399 0.00005 -0.00003 -0.00006 -0.00009 3.45391 R55 2.06737 0.00003 0.00002 0.00009 0.00011 2.06748 R56 2.06664 0.00002 0.00004 0.00005 0.00009 2.06674 A1 2.05032 0.00012 0.00028 0.00026 0.00055 2.05086 A2 1.91922 0.00005 -0.00014 0.00067 0.00053 1.91975 A3 1.85561 -0.00004 0.00044 -0.00051 -0.00008 1.85553 A4 1.94530 -0.00013 -0.00032 -0.00079 -0.00111 1.94419 A5 1.81138 0.00000 -0.00046 0.00085 0.00039 1.81178 A6 1.86799 0.00000 0.00024 -0.00056 -0.00032 1.86767 A7 1.98499 -0.00003 0.00012 -0.00020 -0.00008 1.98491 A8 1.94578 -0.00005 0.00022 -0.00086 -0.00064 1.94514 A9 1.86203 0.00005 -0.00026 0.00059 0.00033 1.86236 A10 1.79101 0.00007 -0.00028 -0.00004 -0.00031 1.79070 A11 1.92334 0.00000 0.00019 0.00095 0.00114 1.92448 A12 1.95894 -0.00005 0.00003 -0.00048 -0.00045 1.95849 A13 1.99432 0.00011 0.00029 0.00034 0.00064 1.99496 A14 1.89738 -0.00001 -0.00011 -0.00004 -0.00015 1.89723 A15 1.91025 -0.00004 -0.00029 0.00037 0.00008 1.91033 A16 1.92618 -0.00007 0.00030 -0.00092 -0.00063 1.92554 A17 1.87229 0.00000 -0.00054 0.00091 0.00037 1.87267 A18 1.85856 0.00001 0.00035 -0.00072 -0.00037 1.85819 A19 1.93012 0.00005 -0.00011 0.00061 0.00050 1.93062 A20 1.91685 -0.00003 0.00018 -0.00051 -0.00033 1.91652 A21 1.98100 0.00000 -0.00009 -0.00009 -0.00018 1.98082 A22 1.87576 0.00000 -0.00007 0.00022 0.00015 1.87591 A23 1.87716 -0.00003 0.00000 -0.00013 -0.00013 1.87704 A24 1.87920 0.00001 0.00010 -0.00009 0.00000 1.87921 A25 1.91444 -0.00001 0.00004 -0.00025 -0.00021 1.91423 A26 1.98134 -0.00001 -0.00015 0.00021 0.00006 1.98140 A27 1.92628 0.00003 -0.00013 0.00046 0.00033 1.92662 A28 1.87414 0.00001 0.00006 -0.00010 -0.00004 1.87410 A29 1.88249 0.00000 0.00003 0.00000 0.00003 1.88252 A30 1.88189 -0.00002 0.00017 -0.00035 -0.00018 1.88170 A31 1.99421 0.00008 0.00023 0.00025 0.00049 1.99469 A32 1.92836 0.00002 0.00038 0.00031 0.00068 1.92904 A33 1.67405 -0.00005 -0.00034 0.00038 0.00004 1.67410 A34 1.86492 -0.00008 -0.00016 -0.00032 -0.00048 1.86445 A35 2.03562 -0.00001 0.00020 -0.00071 -0.00051 2.03511 A36 1.96382 0.00005 -0.00029 0.00021 -0.00008 1.96374 A37 2.06743 0.00005 0.00003 0.00005 0.00010 2.06753 A38 2.03490 0.00001 -0.00006 0.00000 -0.00003 2.03487 A39 2.17299 -0.00006 -0.00010 -0.00028 -0.00036 2.17263 A40 1.84092 0.00004 0.00033 0.00019 0.00052 1.84144 A41 1.94628 -0.00009 -0.00002 -0.00009 -0.00010 1.94618 A42 1.83025 0.00005 0.00001 0.00008 0.00008 1.83034 A43 1.92801 0.00008 -0.00003 0.00047 0.00044 1.92845 A44 2.02524 -0.00017 -0.00026 -0.00135 -0.00161 2.02364 A45 1.89108 0.00008 -0.00002 0.00065 0.00063 1.89171 A46 1.88502 -0.00003 -0.00054 0.00043 -0.00011 1.88491 A47 1.90657 0.00003 -0.00020 0.00030 0.00009 1.90666 A48 1.95058 -0.00004 0.00056 -0.00084 -0.00029 1.95029 A49 1.92394 -0.00001 -0.00015 0.00002 -0.00012 1.92382 A50 1.93760 0.00006 0.00025 0.00013 0.00038 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-0.00154 -0.00238 -0.00393 -2.38935 D156 1.81822 0.00001 -0.00245 -0.00189 -0.00434 1.81389 D157 -0.26481 0.00001 -0.00235 -0.00170 -0.00405 -0.26886 D158 0.10758 0.00000 0.00084 0.00321 0.00405 0.11164 D159 2.21171 0.00001 0.00140 0.00364 0.00504 2.21675 D160 -1.96371 0.00000 0.00160 0.00307 0.00467 -1.95904 D161 2.16833 0.00004 0.00200 0.00309 0.00508 2.17342 D162 -2.01073 0.00005 0.00256 0.00351 0.00607 -2.00466 D163 0.09704 0.00003 0.00276 0.00294 0.00570 0.10274 D164 -2.01961 0.00002 0.00145 0.00321 0.00466 -2.01495 D165 0.08451 0.00003 0.00201 0.00364 0.00565 0.09016 D166 2.19228 0.00002 0.00221 0.00307 0.00528 2.19756 D167 -0.57669 0.00000 0.00026 0.00223 0.00249 -0.57419 D168 1.53663 -0.00003 0.00019 0.00180 0.00199 1.53862 D169 -2.67560 -0.00002 0.00042 0.00137 0.00179 -2.67381 D170 0.89847 -0.00001 0.00034 -0.00014 0.00020 0.89867 D171 2.94276 0.00002 0.00071 0.00040 0.00111 2.94386 D172 -1.20606 -0.00002 0.00060 -0.00036 0.00024 -1.20582 D173 -1.21204 -0.00004 0.00019 -0.00024 -0.00005 -1.21209 D174 0.83224 -0.00001 0.00056 0.00030 0.00086 0.83310 D175 2.96661 -0.00005 0.00045 -0.00046 -0.00001 2.96660 D176 2.94669 0.00003 0.00043 0.00093 0.00136 2.94805 D177 -1.29221 0.00006 0.00079 0.00147 0.00227 -1.28995 D178 0.84216 0.00002 0.00069 0.00071 0.00140 0.84356 D179 -0.78121 -0.00001 -0.00082 -0.00171 -0.00253 -0.78374 D180 -2.87746 -0.00002 -0.00107 -0.00186 -0.00292 -2.88038 D181 1.33018 -0.00002 -0.00115 -0.00177 -0.00292 1.32727 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.018881 0.001800 NO RMS Displacement 0.003728 0.001200 NO Predicted change in Energy=-6.483433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.353675 0.437769 1.838685 2 6 0 2.441771 1.278619 1.059709 3 6 0 3.372679 0.021482 0.967086 4 6 0 -0.816789 2.804122 0.610791 5 6 0 4.006246 0.549718 -1.506423 6 6 0 4.638060 -1.633081 -0.528580 7 6 0 3.566012 -0.515762 -0.497200 8 6 0 0.924198 1.049706 0.941532 9 6 0 0.024250 1.688807 -0.141071 10 6 0 -2.331904 2.644834 0.480024 11 6 0 -2.703998 1.254475 0.980005 12 6 0 -2.188607 0.150611 0.031332 13 6 0 -0.919487 0.591693 -0.799011 14 6 0 -0.221853 -0.671106 -1.453873 15 6 0 1.274272 -0.606578 -1.560454 16 6 0 2.149773 -1.060595 -0.653122 17 6 0 1.842541 -1.851339 0.610636 18 6 0 2.753101 -1.196592 1.694682 19 1 0 -1.353156 1.157056 -1.631618 20 6 0 0.757620 2.440368 -1.270738 21 16 0 -2.021699 -1.400257 1.089101 22 6 0 -3.185590 -2.480440 0.170000 23 6 0 -4.297638 -1.600383 -0.388579 24 16 0 -3.480757 -0.230098 -1.280551 25 1 0 2.783063 2.046858 0.366337 26 1 0 2.567611 1.681049 2.071451 27 1 0 4.339245 0.312724 1.395534 28 1 0 -0.504862 3.785962 0.243283 29 1 0 -0.578408 2.782504 1.678244 30 1 0 4.067454 0.124640 -2.513982 31 1 0 5.003322 0.919823 -1.244305 32 1 0 3.336523 1.407656 -1.552063 33 1 0 4.757117 -2.001089 -1.552829 34 1 0 4.391740 -2.490779 0.099313 35 1 0 5.606614 -1.242194 -0.197202 36 1 0 -2.829116 3.410743 1.085490 37 1 0 -2.668749 2.795025 -0.553474 38 1 0 -2.233394 1.112388 1.958430 39 1 0 -3.781733 1.131966 1.118956 40 1 0 -0.502880 -1.544245 -0.864288 41 1 0 -0.666798 -0.808749 -2.443143 42 1 0 1.669016 -0.043504 -2.401389 43 1 0 2.098630 -2.907223 0.459633 44 1 0 0.788993 -1.811486 0.883092 45 1 0 2.181032 -0.897123 2.572254 46 1 0 3.539949 -1.879263 2.025347 47 1 0 1.417842 3.210316 -0.860742 48 1 0 0.017740 2.951080 -1.896070 49 1 0 1.346506 1.798051 -1.918017 50 1 0 -2.665463 -3.003750 -0.637150 51 1 0 -3.572433 -3.216427 0.881545 52 1 0 -4.919372 -2.137141 -1.111286 53 1 0 -4.934081 -1.212695 0.411890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4232741 0.1773309 0.1583817 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2567.1149773552 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2567.0336407942 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000236 -0.000001 0.000270 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2020 1501. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1819 457. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87562790 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.000017510 0.000009135 0.000064593 2 6 0.000029111 0.000020000 -0.000028128 3 6 0.000086904 -0.000025907 -0.000001904 4 6 -0.000080505 -0.000059822 -0.000045181 5 6 -0.000025529 -0.000001498 -0.000040379 6 6 0.000011938 -0.000019700 0.000018596 7 6 0.000009989 0.000035713 -0.000025766 8 6 -0.000188636 -0.000043553 -0.000087671 9 6 0.000141261 0.000048074 0.000053318 10 6 -0.000000631 0.000014687 0.000044141 11 6 -0.000029962 0.000003782 -0.000059439 12 6 0.000001880 -0.000095564 -0.000004139 13 6 -0.000069044 0.000004722 -0.000043228 14 6 -0.000007042 -0.000003470 0.000021324 15 6 0.000039073 -0.000011498 0.000015927 16 6 -0.000114989 -0.000005762 0.000025518 17 6 0.000115991 0.000038763 0.000045598 18 6 -0.000032491 -0.000022129 -0.000022190 19 1 0.000002083 -0.000040601 0.000037201 20 6 0.000016227 -0.000067929 -0.000017252 21 16 0.000024292 0.000066129 0.000038696 22 6 0.000033839 0.000007225 -0.000012412 23 6 -0.000012584 0.000012880 0.000052458 24 16 -0.000042796 0.000129000 -0.000051295 25 1 0.000009618 0.000037932 0.000006496 26 1 0.000002276 -0.000021937 -0.000004252 27 1 0.000017356 -0.000020141 -0.000014855 28 1 0.000007983 -0.000012441 0.000004446 29 1 0.000010579 0.000025892 -0.000009296 30 1 -0.000008903 -0.000006599 0.000005136 31 1 0.000015600 -0.000001236 -0.000024950 32 1 0.000008471 0.000018278 -0.000008002 33 1 0.000002954 0.000002491 0.000006983 34 1 -0.000009475 -0.000005733 0.000009846 35 1 0.000000621 -0.000010366 -0.000009669 36 1 0.000003631 0.000005040 -0.000004721 37 1 -0.000002177 0.000007689 -0.000005395 38 1 0.000028328 0.000000357 -0.000021521 39 1 -0.000017285 -0.000006128 0.000013195 40 1 -0.000021032 -0.000019284 0.000061159 41 1 -0.000005332 0.000019781 -0.000015316 42 1 0.000018246 -0.000007390 0.000022154 43 1 -0.000000281 0.000022241 0.000002173 44 1 0.000026222 0.000041226 -0.000003103 45 1 -0.000014608 -0.000004119 0.000005817 46 1 0.000033086 -0.000011855 0.000000125 47 1 0.000005642 -0.000070192 0.000004437 48 1 0.000041812 0.000000603 0.000000414 49 1 -0.000005134 -0.000007982 -0.000004726 50 1 0.000009835 0.000023479 0.000005689 51 1 -0.000017207 0.000006614 -0.000001089 52 1 -0.000016912 0.000008912 0.000006728 53 1 -0.000014784 -0.000007812 -0.000006291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188636 RMS 0.000037828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135456 RMS 0.000030101 Search for a local minimum. Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 DE= -2.48D-06 DEPred=-6.48D-06 R= 3.83D-01 Trust test= 3.83D-01 RLast= 3.68D-02 DXMaxT set to 1.78D-01 ITU= 0 1 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00252 0.00276 0.00294 0.00341 Eigenvalues --- 0.00369 0.00509 0.00643 0.00780 0.00911 Eigenvalues --- 0.01162 0.01247 0.01448 0.01680 0.01993 Eigenvalues --- 0.02313 0.02485 0.02880 0.02902 0.03094 Eigenvalues --- 0.03324 0.03768 0.04013 0.04114 0.04226 Eigenvalues --- 0.04301 0.04341 0.04396 0.04626 0.04685 Eigenvalues --- 0.04717 0.04827 0.04955 0.05075 0.05103 Eigenvalues --- 0.05185 0.05199 0.05265 0.05443 0.05527 Eigenvalues --- 0.05540 0.05591 0.05653 0.05758 0.05834 Eigenvalues --- 0.05851 0.05899 0.05977 0.06336 0.06617 Eigenvalues --- 0.06849 0.06887 0.07465 0.07662 0.07713 Eigenvalues --- 0.07920 0.08044 0.08168 0.08347 0.08601 Eigenvalues --- 0.08908 0.09340 0.09514 0.09709 0.09860 Eigenvalues --- 0.10120 0.10305 0.10443 0.10724 0.10859 Eigenvalues --- 0.10996 0.11317 0.11432 0.11898 0.12433 Eigenvalues --- 0.13183 0.14324 0.15815 0.15842 0.15972 Eigenvalues --- 0.15984 0.15991 0.16000 0.16000 0.16001 Eigenvalues --- 0.16120 0.16209 0.16416 0.17051 0.18397 Eigenvalues --- 0.18989 0.19114 0.20137 0.20341 0.21135 Eigenvalues --- 0.21821 0.21974 0.22121 0.23610 0.24101 Eigenvalues --- 0.24490 0.24640 0.25197 0.25432 0.25849 Eigenvalues --- 0.26467 0.26949 0.27147 0.27535 0.27684 Eigenvalues --- 0.28012 0.28247 0.28571 0.29013 0.29193 Eigenvalues --- 0.29342 0.29736 0.29924 0.30609 0.31654 Eigenvalues --- 0.33227 0.33614 0.33710 0.33773 0.33844 Eigenvalues --- 0.33861 0.33920 0.33951 0.33974 0.34002 Eigenvalues --- 0.34045 0.34074 0.34081 0.34088 0.34095 Eigenvalues --- 0.34107 0.34123 0.34160 0.34193 0.34197 Eigenvalues --- 0.34241 0.34333 0.34352 0.34395 0.34591 Eigenvalues --- 0.34896 0.35006 0.35197 0.35274 0.36855 Eigenvalues --- 0.41126 0.54200 0.86900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.84695960D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68219 0.33414 -0.00312 -0.00644 -0.00677 Iteration 1 RMS(Cart)= 0.00256298 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31817 0.00007 0.00013 -0.00016 -0.00003 2.31814 R2 2.96124 0.00008 0.00018 0.00006 0.00024 2.96148 R3 2.90882 0.00004 0.00012 -0.00003 0.00008 2.90891 R4 2.05923 -0.00002 -0.00006 0.00005 0.00000 2.05923 R5 2.07130 -0.00001 -0.00002 0.00002 0.00000 2.07130 R6 2.97002 -0.00004 -0.00004 -0.00011 -0.00015 2.96987 R7 2.92571 0.00003 0.00007 0.00011 0.00019 2.92589 R8 2.07237 -0.00002 0.00000 -0.00002 -0.00002 2.07234 R9 2.99781 0.00005 0.00000 0.00035 0.00035 2.99816 R10 2.88952 0.00000 0.00010 -0.00015 -0.00005 2.88947 R11 2.06696 0.00000 -0.00003 0.00003 0.00000 2.06696 R12 2.06729 0.00001 0.00003 -0.00003 0.00000 2.06729 R13 2.89541 0.00004 0.00005 -0.00001 0.00004 2.89545 R14 2.06976 -0.00002 0.00001 -0.00004 -0.00003 2.06973 R15 2.06996 0.00002 0.00000 0.00003 0.00003 2.06999 R16 2.05856 -0.00002 -0.00001 -0.00001 -0.00003 2.05854 R17 2.92674 -0.00001 0.00003 -0.00008 -0.00005 2.92669 R18 2.06896 0.00000 -0.00001 0.00001 0.00000 2.06896 R19 2.06194 0.00001 -0.00001 0.00006 0.00004 2.06198 R20 2.07070 0.00000 0.00000 0.00000 0.00000 2.07069 R21 2.88261 0.00005 -0.00009 0.00016 0.00007 2.88269 R22 2.92168 0.00007 0.00003 0.00014 0.00017 2.92185 R23 3.00412 -0.00008 0.00002 -0.00028 -0.00026 3.00386 R24 2.91461 0.00004 -0.00001 0.00007 0.00006 2.91467 R25 2.87930 0.00000 0.00007 -0.00015 -0.00007 2.87922 R26 2.07046 0.00000 0.00001 -0.00002 -0.00001 2.07045 R27 2.07366 0.00000 -0.00007 0.00011 0.00005 2.07370 R28 2.91785 0.00004 0.00012 -0.00020 -0.00008 2.91778 R29 2.06920 -0.00003 -0.00003 -0.00002 -0.00005 2.06916 R30 2.06649 0.00002 0.00002 -0.00001 0.00001 2.06650 R31 2.98474 -0.00012 -0.00022 0.00006 -0.00016 2.98458 R32 3.56148 0.00005 0.00000 0.00015 0.00015 3.56163 R33 3.55330 -0.00012 -0.00008 -0.00035 -0.00043 3.55287 R34 2.99401 0.00004 -0.00014 0.00039 0.00025 2.99426 R35 2.07090 0.00002 0.00004 -0.00004 0.00000 2.07090 R36 2.83705 0.00001 -0.00030 0.00044 0.00015 2.83720 R37 2.06054 0.00005 0.00005 0.00001 0.00006 2.06060 R38 2.06627 -0.00001 -0.00001 -0.00001 -0.00002 2.06625 R39 2.53243 0.00003 -0.00003 0.00003 0.00001 2.53244 R40 2.05281 -0.00001 0.00005 -0.00010 -0.00006 2.05275 R41 2.87633 -0.00002 -0.00017 0.00004 -0.00013 2.87620 R42 2.94759 -0.00002 -0.00008 0.00024 0.00016 2.94776 R43 2.07291 0.00001 -0.00006 0.00014 0.00008 2.07299 R44 2.05779 -0.00004 0.00010 -0.00024 -0.00014 2.05766 R45 2.05892 0.00002 -0.00004 0.00007 0.00003 2.05895 R46 2.06535 0.00000 0.00002 -0.00005 -0.00003 2.06532 R47 2.06734 -0.00003 0.00000 -0.00006 -0.00006 2.06728 R48 2.06948 0.00000 -0.00001 0.00000 -0.00001 2.06947 R49 2.05131 -0.00001 -0.00005 0.00007 0.00002 2.05134 R50 3.46711 0.00001 -0.00001 0.00006 0.00005 3.46716 R51 2.88030 0.00001 -0.00003 0.00002 -0.00001 2.88029 R52 2.06653 0.00002 -0.00004 0.00008 0.00005 2.06658 R53 2.06804 -0.00001 -0.00002 0.00002 0.00000 2.06804 R54 3.45391 0.00000 0.00004 0.00007 0.00011 3.45402 R55 2.06748 -0.00001 -0.00003 0.00004 0.00001 2.06749 R56 2.06674 0.00000 -0.00003 0.00004 0.00001 2.06675 A1 2.05086 0.00001 -0.00016 0.00081 0.00065 2.05152 A2 1.91975 -0.00005 -0.00017 0.00005 -0.00012 1.91963 A3 1.85553 0.00003 -0.00001 -0.00016 -0.00017 1.85536 A4 1.94419 0.00004 0.00035 -0.00041 -0.00006 1.94413 A5 1.81178 -0.00003 -0.00010 -0.00012 -0.00022 1.81155 A6 1.86767 0.00000 0.00010 -0.00027 -0.00017 1.86750 A7 1.98491 0.00000 0.00001 0.00019 0.00020 1.98511 A8 1.94514 0.00006 0.00022 0.00031 0.00053 1.94567 A9 1.86236 -0.00002 -0.00010 -0.00023 -0.00033 1.86203 A10 1.79070 -0.00003 0.00009 -0.00007 0.00002 1.79072 A11 1.92448 0.00000 -0.00036 0.00021 -0.00015 1.92433 A12 1.95849 -0.00001 0.00014 -0.00040 -0.00026 1.95823 A13 1.99496 -0.00005 -0.00021 0.00040 0.00019 1.99515 A14 1.89723 0.00003 0.00001 0.00008 0.00009 1.89732 A15 1.91033 -0.00002 0.00000 -0.00029 -0.00028 1.91005 A16 1.92554 0.00001 0.00018 -0.00030 -0.00012 1.92543 A17 1.87267 0.00003 -0.00007 0.00023 0.00016 1.87283 A18 1.85819 -0.00001 0.00011 -0.00017 -0.00006 1.85813 A19 1.93062 -0.00001 -0.00015 0.00023 0.00008 1.93069 A20 1.91652 0.00002 0.00008 -0.00010 -0.00002 1.91650 A21 1.98082 0.00001 0.00006 -0.00001 0.00005 1.98087 A22 1.87591 -0.00001 -0.00004 0.00002 -0.00002 1.87588 A23 1.87704 0.00000 0.00004 -0.00004 0.00000 1.87704 A24 1.87921 -0.00002 0.00000 -0.00009 -0.00009 1.87911 A25 1.91423 0.00002 0.00005 0.00003 0.00008 1.91431 A26 1.98140 -0.00002 -0.00002 -0.00009 -0.00010 1.98130 A27 1.92662 -0.00001 -0.00009 0.00009 0.00000 1.92662 A28 1.87410 0.00000 0.00002 0.00001 0.00002 1.87412 A29 1.88252 0.00000 -0.00001 0.00005 0.00004 1.88256 A30 1.88170 0.00001 0.00005 -0.00009 -0.00004 1.88166 A31 1.99469 -0.00005 -0.00015 0.00021 0.00005 1.99474 A32 1.92904 0.00002 -0.00025 0.00023 -0.00003 1.92902 A33 1.67410 0.00001 0.00001 -0.00034 -0.00033 1.67377 A34 1.86445 0.00002 0.00017 -0.00011 0.00006 1.86451 A35 2.03511 0.00005 0.00012 0.00034 0.00046 2.03557 A36 1.96374 -0.00006 0.00005 -0.00032 -0.00027 1.96347 A37 2.06753 -0.00006 -0.00004 -0.00003 -0.00007 2.06746 A38 2.03487 -0.00006 -0.00001 -0.00009 -0.00010 2.03476 A39 2.17263 0.00014 0.00014 0.00031 0.00044 2.17308 A40 1.84144 -0.00003 -0.00016 -0.00016 -0.00032 1.84112 A41 1.94618 0.00003 0.00002 -0.00017 -0.00014 1.94603 A42 1.83034 -0.00001 -0.00007 -0.00001 -0.00008 1.83025 A43 1.92845 -0.00002 -0.00013 0.00025 0.00012 1.92858 A44 2.02364 0.00009 0.00053 -0.00009 0.00045 2.02408 A45 1.89171 -0.00006 -0.00019 0.00013 -0.00006 1.89165 A46 1.88491 0.00002 0.00006 0.00009 0.00015 1.88506 A47 1.90666 -0.00001 -0.00002 0.00001 0.00000 1.90666 A48 1.95029 -0.00001 0.00006 -0.00030 -0.00024 1.95005 A49 1.92382 0.00001 0.00004 0.00007 0.00012 1.92393 A50 1.93798 -0.00001 -0.00013 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0.00000 0.00131 0.00004 0.00135 -2.38800 D156 1.81389 0.00000 0.00146 -0.00004 0.00142 1.81531 D157 -0.26886 -0.00001 0.00139 -0.00014 0.00125 -0.26761 D158 0.11164 -0.00004 -0.00131 -0.00049 -0.00180 0.10984 D159 2.21675 0.00000 -0.00164 0.00042 -0.00122 2.21553 D160 -1.95904 -0.00002 -0.00152 0.00009 -0.00143 -1.96047 D161 2.17342 -0.00002 -0.00167 -0.00001 -0.00169 2.17173 D162 -2.00466 0.00001 -0.00200 0.00090 -0.00110 -2.00576 D163 0.10274 0.00000 -0.00188 0.00057 -0.00132 0.10143 D164 -2.01495 -0.00003 -0.00151 -0.00009 -0.00160 -2.01656 D165 0.09016 0.00001 -0.00184 0.00082 -0.00102 0.08914 D166 2.19756 -0.00001 -0.00172 0.00049 -0.00123 2.19632 D167 -0.57419 0.00000 -0.00082 -0.00041 -0.00123 -0.57542 D168 1.53862 0.00001 -0.00067 -0.00052 -0.00119 1.53743 D169 -2.67381 0.00001 -0.00061 -0.00055 -0.00116 -2.67497 D170 0.89867 0.00001 -0.00007 0.00046 0.00039 0.89906 D171 2.94386 -0.00001 -0.00037 0.00074 0.00037 2.94424 D172 -1.20582 0.00001 -0.00010 0.00048 0.00038 -1.20544 D173 -1.21209 0.00000 0.00001 0.00023 0.00024 -1.21185 D174 0.83310 -0.00001 -0.00029 0.00052 0.00023 0.83333 D175 2.96660 0.00001 -0.00002 0.00025 0.00023 2.96683 D176 2.94805 0.00000 -0.00044 0.00077 0.00033 2.94838 D177 -1.28995 -0.00001 -0.00073 0.00106 0.00032 -1.28963 D178 0.84356 0.00000 -0.00047 0.00079 0.00032 0.84388 D179 -0.78374 -0.00003 0.00085 -0.00027 0.00059 -0.78316 D180 -2.88038 -0.00001 0.00098 -0.00041 0.00056 -2.87982 D181 1.32727 0.00000 0.00098 -0.00034 0.00064 1.32791 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.010542 0.001800 NO RMS Displacement 0.002563 0.001200 NO Predicted change in Energy=-2.004331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.352035 0.441780 1.839105 2 6 0 2.440799 1.279792 1.058935 3 6 0 3.370871 0.021798 0.967436 4 6 0 -0.818752 2.806036 0.608259 5 6 0 4.007829 0.549131 -1.505387 6 6 0 4.636961 -1.633894 -0.526188 7 6 0 3.565680 -0.515833 -0.496425 8 6 0 0.922833 1.052801 0.941524 9 6 0 0.023080 1.690219 -0.142363 10 6 0 -2.333816 2.643948 0.480701 11 6 0 -2.702572 1.253246 0.982083 12 6 0 -2.187963 0.150038 0.032288 13 6 0 -0.920094 0.592184 -0.799241 14 6 0 -0.222079 -0.670246 -1.454724 15 6 0 1.274161 -0.605757 -1.560800 16 6 0 2.149321 -1.060177 -0.653335 17 6 0 1.841901 -1.852023 0.609603 18 6 0 2.750395 -1.196090 1.694791 19 1 0 -1.355177 1.157019 -1.631467 20 6 0 0.756074 2.441044 -1.272807 21 16 0 -2.018754 -1.401651 1.088626 22 6 0 -3.180638 -2.482642 0.167885 23 6 0 -4.294689 -1.603733 -0.388486 24 16 0 -3.480869 -0.230354 -1.278617 25 1 0 2.782770 2.047098 0.364865 26 1 0 2.567296 1.683093 2.070245 27 1 0 4.337122 0.312685 1.396802 28 1 0 -0.509260 3.787554 0.237846 29 1 0 -0.578177 2.787376 1.675277 30 1 0 4.069521 0.123975 -2.512867 31 1 0 5.005048 0.918292 -1.242416 32 1 0 3.339068 1.407768 -1.551664 33 1 0 4.756575 -2.002810 -1.550046 34 1 0 4.389499 -2.490911 0.102224 35 1 0 5.605519 -1.243455 -0.194296 36 1 0 -2.831158 3.409403 1.086623 37 1 0 -2.672816 2.793006 -0.552282 38 1 0 -2.229278 1.112100 1.959317 39 1 0 -3.779790 1.129203 1.123705 40 1 0 -0.503400 -1.543947 -0.866058 41 1 0 -0.666617 -0.807166 -2.444266 42 1 0 1.669205 -0.042744 -2.401597 43 1 0 2.099819 -2.907509 0.458622 44 1 0 0.788058 -1.813848 0.880866 45 1 0 2.176999 -0.896630 2.571522 46 1 0 3.537005 -1.878374 2.026771 47 1 0 1.412868 3.214407 -0.863822 48 1 0 0.015680 2.947453 -1.901016 49 1 0 1.348313 1.798963 -1.917274 50 1 0 -2.659831 -3.003418 -0.640500 51 1 0 -3.565691 -3.220805 0.878149 52 1 0 -4.915877 -2.140385 -1.111750 53 1 0 -4.931415 -1.218600 0.413001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4230383 0.1774448 0.1584266 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2567.1885565033 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2567.1072166833 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000091 0.000021 -0.000171 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2892 1760. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2901 2899. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87562963 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.000042140 0.000069695 0.000068584 2 6 -0.000052196 -0.000025549 -0.000059369 3 6 0.000011307 0.000001189 0.000013441 4 6 -0.000053558 -0.000054477 -0.000055063 5 6 -0.000024826 -0.000008631 -0.000012909 6 6 0.000011667 0.000010229 0.000017790 7 6 0.000021874 -0.000020259 0.000002456 8 6 0.000167877 0.000032094 0.000049221 9 6 0.000020981 0.000037293 -0.000022212 10 6 0.000018138 0.000006855 0.000028636 11 6 -0.000019988 -0.000033151 0.000019526 12 6 -0.000010627 -0.000008571 -0.000021965 13 6 -0.000022466 0.000041171 -0.000006799 14 6 0.000022121 -0.000014283 -0.000025903 15 6 0.000017576 0.000011004 0.000063557 16 6 0.000034111 -0.000000727 0.000029406 17 6 -0.000040944 -0.000011535 -0.000040130 18 6 0.000003342 -0.000014023 -0.000009814 19 1 0.000012878 -0.000016209 0.000021222 20 6 0.000035796 0.000009442 -0.000005337 21 16 -0.000029616 -0.000019340 0.000029112 22 6 0.000014789 0.000008287 0.000001956 23 6 -0.000012139 -0.000012742 0.000046470 24 16 -0.000031843 0.000062103 0.000021488 25 1 0.000017564 0.000004504 -0.000010509 26 1 -0.000002318 -0.000013506 -0.000004132 27 1 0.000009638 -0.000010147 -0.000021569 28 1 0.000019506 -0.000018805 0.000009172 29 1 -0.000000248 0.000016516 -0.000010483 30 1 0.000001857 -0.000010716 0.000014567 31 1 0.000012877 -0.000008970 -0.000015111 32 1 -0.000000288 -0.000021997 -0.000009049 33 1 0.000000509 -0.000001220 -0.000000918 34 1 0.000011282 0.000002597 -0.000022889 35 1 0.000004390 -0.000008707 -0.000011088 36 1 0.000000859 0.000003381 -0.000000450 37 1 -0.000013616 0.000008600 0.000014189 38 1 0.000037616 0.000011255 -0.000008945 39 1 -0.000007004 -0.000011777 0.000012039 40 1 -0.000033609 -0.000012151 0.000015719 41 1 0.000003787 0.000012876 -0.000029160 42 1 -0.000003687 -0.000006522 -0.000019545 43 1 -0.000014755 -0.000009959 -0.000028238 44 1 -0.000032233 -0.000003130 0.000012496 45 1 0.000000926 -0.000029548 -0.000027798 46 1 0.000008285 0.000008957 -0.000004931 47 1 -0.000005945 0.000000352 -0.000003813 48 1 0.000012206 -0.000005762 -0.000003251 49 1 -0.000014585 0.000003822 0.000009440 50 1 -0.000014394 0.000024431 -0.000002204 51 1 -0.000026741 0.000009280 -0.000003241 52 1 -0.000012470 0.000013608 0.000003184 53 1 -0.000011520 0.000002873 -0.000006844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167877 RMS 0.000026394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128943 RMS 0.000019858 Search for a local minimum. Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 11 DE= -1.73D-06 DEPred=-2.00D-06 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 3.0000D-01 6.5072D-02 Trust test= 8.62D-01 RLast= 2.17D-02 DXMaxT set to 1.78D-01 ITU= 1 0 1 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00193 0.00230 0.00272 0.00283 0.00343 Eigenvalues --- 0.00361 0.00509 0.00658 0.00793 0.00915 Eigenvalues --- 0.01197 0.01249 0.01450 0.01707 0.02066 Eigenvalues --- 0.02438 0.02546 0.02869 0.03048 0.03202 Eigenvalues --- 0.03517 0.03774 0.04030 0.04116 0.04223 Eigenvalues --- 0.04298 0.04343 0.04396 0.04628 0.04684 Eigenvalues --- 0.04746 0.04827 0.04967 0.05074 0.05125 Eigenvalues --- 0.05184 0.05210 0.05281 0.05446 0.05539 Eigenvalues --- 0.05560 0.05591 0.05653 0.05787 0.05831 Eigenvalues --- 0.05852 0.05904 0.05977 0.06354 0.06602 Eigenvalues --- 0.06875 0.06922 0.07475 0.07651 0.07716 Eigenvalues --- 0.07919 0.08030 0.08183 0.08580 0.08632 Eigenvalues --- 0.08909 0.09335 0.09522 0.09708 0.09876 Eigenvalues --- 0.10124 0.10377 0.10429 0.10691 0.10862 Eigenvalues --- 0.10997 0.11308 0.11433 0.12005 0.12446 Eigenvalues --- 0.13482 0.14351 0.15820 0.15881 0.15978 Eigenvalues --- 0.15984 0.15991 0.16000 0.16000 0.16013 Eigenvalues --- 0.16142 0.16244 0.16944 0.17091 0.18620 Eigenvalues --- 0.18931 0.19129 0.19921 0.20313 0.21428 Eigenvalues --- 0.21694 0.22063 0.22214 0.23602 0.23937 Eigenvalues --- 0.24462 0.24639 0.25431 0.25643 0.25909 Eigenvalues --- 0.26494 0.27117 0.27442 0.27679 0.27970 Eigenvalues --- 0.28124 0.28281 0.28760 0.29128 0.29176 Eigenvalues --- 0.29339 0.29857 0.29954 0.30643 0.32515 Eigenvalues --- 0.33233 0.33619 0.33707 0.33770 0.33847 Eigenvalues --- 0.33874 0.33928 0.33952 0.33974 0.34016 Eigenvalues --- 0.34062 0.34076 0.34084 0.34085 0.34089 Eigenvalues --- 0.34117 0.34150 0.34185 0.34197 0.34238 Eigenvalues --- 0.34316 0.34344 0.34367 0.34513 0.34586 Eigenvalues --- 0.34931 0.35034 0.35207 0.35518 0.36895 Eigenvalues --- 0.41239 0.54472 0.87493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.09152126D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.70708 0.18800 0.10560 0.00217 -0.00284 Iteration 1 RMS(Cart)= 0.00095166 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31814 0.00009 0.00005 0.00002 0.00007 2.31821 R2 2.96148 -0.00004 0.00000 -0.00007 -0.00007 2.96141 R3 2.90891 -0.00003 0.00001 -0.00013 -0.00012 2.90879 R4 2.05923 0.00000 -0.00002 0.00003 0.00001 2.05924 R5 2.07130 0.00000 -0.00001 0.00001 0.00000 2.07130 R6 2.96987 -0.00002 0.00004 -0.00010 -0.00006 2.96981 R7 2.92589 -0.00002 -0.00003 -0.00005 -0.00008 2.92581 R8 2.07234 0.00000 0.00000 -0.00001 -0.00001 2.07233 R9 2.99816 0.00007 -0.00010 0.00047 0.00037 2.99853 R10 2.88947 0.00001 0.00005 0.00001 0.00006 2.88952 R11 2.06696 -0.00001 -0.00001 -0.00001 -0.00002 2.06693 R12 2.06729 0.00001 0.00001 0.00002 0.00003 2.06731 R13 2.89545 0.00001 0.00001 0.00002 0.00003 2.89548 R14 2.06973 -0.00001 0.00001 -0.00003 -0.00002 2.06971 R15 2.06999 0.00001 -0.00001 0.00003 0.00002 2.07001 R16 2.05854 0.00002 0.00000 0.00002 0.00002 2.05856 R17 2.92669 0.00002 0.00002 0.00000 0.00003 2.92672 R18 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 R19 2.06198 -0.00002 -0.00002 0.00000 -0.00002 2.06197 R20 2.07069 0.00000 0.00000 0.00000 0.00000 2.07069 R21 2.88269 0.00000 -0.00005 0.00020 0.00015 2.88284 R22 2.92185 0.00004 -0.00004 0.00007 0.00003 2.92188 R23 3.00386 0.00000 0.00009 -0.00034 -0.00026 3.00361 R24 2.91467 0.00001 -0.00001 0.00005 0.00003 2.91470 R25 2.87922 -0.00002 0.00004 -0.00013 -0.00008 2.87914 R26 2.07045 0.00000 0.00000 -0.00001 -0.00001 2.07044 R27 2.07370 -0.00002 -0.00004 0.00002 -0.00002 2.07369 R28 2.91778 -0.00003 0.00007 -0.00019 -0.00012 2.91765 R29 2.06916 -0.00002 0.00000 -0.00007 -0.00006 2.06909 R30 2.06650 0.00002 0.00000 0.00004 0.00004 2.06655 R31 2.98458 0.00004 -0.00003 0.00017 0.00014 2.98472 R32 3.56163 0.00001 -0.00004 0.00009 0.00005 3.56168 R33 3.55287 -0.00004 0.00010 -0.00049 -0.00039 3.55248 R34 2.99426 -0.00005 -0.00011 0.00021 0.00010 2.99435 R35 2.07090 0.00001 0.00001 0.00000 0.00002 2.07091 R36 2.83720 -0.00004 -0.00015 0.00017 0.00002 2.83722 R37 2.06060 0.00001 0.00000 0.00003 0.00003 2.06063 R38 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 R39 2.53244 -0.00006 -0.00001 0.00000 -0.00001 2.53243 R40 2.05275 0.00002 0.00003 -0.00003 0.00001 2.05276 R41 2.87620 -0.00002 -0.00002 -0.00006 -0.00007 2.87612 R42 2.94776 -0.00002 -0.00008 0.00008 0.00000 2.94775 R43 2.07299 -0.00003 -0.00004 0.00002 -0.00002 2.07297 R44 2.05766 0.00003 0.00007 -0.00008 -0.00001 2.05765 R45 2.05895 0.00000 -0.00002 0.00002 0.00000 2.05895 R46 2.06532 0.00001 0.00001 -0.00001 0.00001 2.06533 R47 2.06728 0.00001 0.00002 -0.00001 0.00001 2.06728 R48 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R49 2.05134 -0.00001 -0.00003 -0.00001 -0.00004 2.05130 R50 3.46716 -0.00001 -0.00002 0.00001 -0.00001 3.46715 R51 2.88029 0.00000 -0.00001 -0.00001 -0.00002 2.88027 R52 2.06658 0.00000 -0.00003 0.00004 0.00002 2.06660 R53 2.06804 -0.00001 -0.00001 0.00000 -0.00001 2.06803 R54 3.45402 -0.00001 -0.00002 0.00008 0.00006 3.45408 R55 2.06749 -0.00001 -0.00002 0.00000 -0.00001 2.06747 R56 2.06675 0.00000 -0.00001 0.00001 0.00000 2.06675 A1 2.05152 -0.00006 -0.00026 -0.00018 -0.00044 2.05108 A2 1.91963 0.00002 -0.00002 0.00005 0.00003 1.91966 A3 1.85536 0.00001 0.00006 0.00010 0.00016 1.85552 A4 1.94413 0.00003 0.00014 0.00000 0.00014 1.94427 A5 1.81155 0.00001 0.00003 0.00005 0.00008 1.81164 A6 1.86750 0.00000 0.00009 0.00000 0.00009 1.86759 A7 1.98511 0.00002 -0.00005 0.00002 -0.00003 1.98508 A8 1.94567 -0.00004 -0.00009 -0.00020 -0.00029 1.94538 A9 1.86203 0.00000 0.00006 -0.00002 0.00004 1.86207 A10 1.79072 0.00001 0.00002 0.00007 0.00010 1.79082 A11 1.92433 -0.00001 -0.00008 0.00015 0.00007 1.92440 A12 1.95823 0.00002 0.00013 -0.00001 0.00012 1.95835 A13 1.99515 0.00000 -0.00013 0.00020 0.00007 1.99522 A14 1.89732 0.00000 -0.00001 -0.00004 -0.00006 1.89726 A15 1.91005 -0.00001 0.00007 -0.00016 -0.00008 1.90996 A16 1.92543 0.00000 0.00010 -0.00036 -0.00026 1.92517 A17 1.87283 0.00000 -0.00008 0.00039 0.00031 1.87314 A18 1.85813 0.00000 0.00006 -0.00005 0.00001 1.85814 A19 1.93069 -0.00002 -0.00008 0.00001 -0.00007 1.93063 A20 1.91650 0.00002 0.00004 0.00004 0.00008 1.91659 A21 1.98087 0.00000 0.00001 0.00004 0.00005 1.98091 A22 1.87588 0.00000 -0.00001 0.00002 0.00001 1.87589 A23 1.87704 0.00000 0.00001 -0.00003 -0.00002 1.87702 A24 1.87911 -0.00001 0.00003 -0.00008 -0.00005 1.87906 A25 1.91431 0.00000 0.00000 0.00005 0.00005 1.91435 A26 1.98130 0.00002 0.00002 0.00004 0.00006 1.98136 A27 1.92662 -0.00001 -0.00004 -0.00003 -0.00007 1.92655 A28 1.87412 -0.00001 0.00000 0.00000 0.00000 1.87412 A29 1.88256 0.00000 -0.00002 0.00000 -0.00001 1.88255 A30 1.88166 0.00000 0.00003 -0.00006 -0.00003 1.88163 A31 1.99474 -0.00001 -0.00006 -0.00012 -0.00018 1.99456 A32 1.92902 0.00000 -0.00007 0.00009 0.00001 1.92903 A33 1.67377 0.00000 0.00009 0.00003 0.00012 1.67389 A34 1.86451 0.00001 0.00003 -0.00001 0.00003 1.86454 A35 2.03557 -0.00001 -0.00008 0.00009 0.00001 2.03558 A36 1.96347 0.00000 0.00009 -0.00008 0.00001 1.96348 A37 2.06746 -0.00002 0.00000 -0.00014 -0.00014 2.06732 A38 2.03476 0.00013 0.00002 0.00026 0.00029 2.03505 A39 2.17308 -0.00011 -0.00010 -0.00017 -0.00027 2.17281 A40 1.84112 0.00002 0.00003 0.00032 0.00035 1.84147 A41 1.94603 -0.00003 0.00006 -0.00015 -0.00009 1.94594 A42 1.83025 0.00001 0.00001 -0.00013 -0.00012 1.83013 A43 1.92858 0.00002 -0.00009 -0.00003 -0.00012 1.92846 A44 2.02408 -0.00005 0.00005 -0.00022 -0.00017 2.02391 A45 1.89165 0.00002 -0.00005 0.00020 0.00015 1.89180 A46 1.88506 0.00003 -0.00003 0.00037 0.00035 1.88541 A47 1.90666 -0.00001 -0.00001 -0.00001 -0.00002 1.90664 A48 1.95005 -0.00001 0.00010 -0.00030 -0.00021 1.94985 A49 1.92393 0.00000 -0.00002 0.00006 0.00004 1.92397 A50 1.93798 -0.00001 -0.00004 -0.00006 -0.00011 1.93787 A51 1.86028 0.00000 0.00000 -0.00006 -0.00006 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1.81491 D157 -0.26761 0.00000 0.00009 -0.00056 -0.00047 -0.26808 D158 0.10984 0.00001 0.00009 0.00039 0.00048 0.11032 D159 2.21553 0.00000 -0.00020 0.00045 0.00025 2.21578 D160 -1.96047 0.00001 -0.00010 0.00039 0.00030 -1.96017 D161 2.17173 0.00000 -0.00007 0.00033 0.00026 2.17199 D162 -2.00576 -0.00001 -0.00036 0.00039 0.00003 -2.00574 D163 0.10143 0.00000 -0.00025 0.00033 0.00008 0.10150 D164 -2.01656 0.00000 -0.00004 0.00026 0.00022 -2.01634 D165 0.08914 -0.00001 -0.00033 0.00032 -0.00002 0.08912 D166 2.19632 0.00000 -0.00023 0.00026 0.00004 2.19636 D167 -0.57542 -0.00001 0.00010 -0.00083 -0.00072 -0.57615 D168 1.53743 0.00000 0.00015 -0.00076 -0.00062 1.53681 D169 -2.67497 0.00000 0.00016 -0.00078 -0.00062 -2.67559 D170 0.89906 -0.00001 -0.00014 0.00022 0.00008 0.89914 D171 2.94424 -0.00001 -0.00024 0.00022 -0.00002 2.94422 D172 -1.20544 0.00001 -0.00014 0.00028 0.00014 -1.20530 D173 -1.21185 0.00000 -0.00007 0.00014 0.00007 -1.21179 D174 0.83333 0.00000 -0.00018 0.00014 -0.00004 0.83329 D175 2.96683 0.00001 -0.00008 0.00020 0.00012 2.96696 D176 2.94838 -0.00001 -0.00026 0.00020 -0.00006 2.94832 D177 -1.28963 -0.00001 -0.00036 0.00020 -0.00016 -1.28978 D178 0.84388 0.00000 -0.00026 0.00026 0.00000 0.84388 D179 -0.78316 0.00001 0.00010 0.00038 0.00047 -0.78268 D180 -2.87982 0.00001 0.00015 0.00036 0.00050 -2.87931 D181 1.32791 0.00001 0.00012 0.00041 0.00054 1.32845 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.005856 0.001800 NO RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-5.675870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.352174 0.441500 1.839027 2 6 0 2.440736 1.279748 1.058948 3 6 0 3.370724 0.021739 0.967454 4 6 0 -0.818178 2.806523 0.607406 5 6 0 4.007197 0.548881 -1.505359 6 6 0 4.636417 -1.634202 -0.526221 7 6 0 3.565160 -0.516103 -0.496342 8 6 0 0.922945 1.052212 0.941168 9 6 0 0.023450 1.689967 -0.142758 10 6 0 -2.333346 2.643963 0.481336 11 6 0 -2.701665 1.253256 0.982891 12 6 0 -2.187773 0.150217 0.032617 13 6 0 -0.920085 0.592279 -0.799371 14 6 0 -0.222458 -0.670086 -1.455521 15 6 0 1.273866 -0.606333 -1.560988 16 6 0 2.148685 -1.060427 -0.653039 17 6 0 1.840878 -1.851433 0.610285 18 6 0 2.749966 -1.195759 1.695130 19 1 0 -1.355512 1.157218 -1.631357 20 6 0 0.757006 2.440292 -1.273193 21 16 0 -2.018858 -1.401684 1.088735 22 6 0 -3.179998 -2.482644 0.167030 23 6 0 -4.294373 -1.603865 -0.388866 24 16 0 -3.480922 -0.229541 -1.277937 25 1 0 2.782762 2.047080 0.364923 26 1 0 2.566935 1.683012 2.070312 27 1 0 4.337061 0.312594 1.396637 28 1 0 -0.509463 3.787660 0.235374 29 1 0 -0.576365 2.789312 1.674183 30 1 0 4.068212 0.123807 -2.512903 31 1 0 5.004680 0.917709 -1.242880 32 1 0 3.338721 1.407777 -1.551229 33 1 0 4.755589 -2.003496 -1.549992 34 1 0 4.389320 -2.490998 0.102622 35 1 0 5.605109 -1.243598 -0.194921 36 1 0 -2.830311 3.409389 1.087598 37 1 0 -2.673193 2.792977 -0.551366 38 1 0 -2.227309 1.111884 1.959540 39 1 0 -3.778775 1.129179 1.125490 40 1 0 -0.504654 -1.544024 -0.867598 41 1 0 -0.666481 -0.805972 -2.445433 42 1 0 1.669391 -0.043769 -2.401863 43 1 0 2.098271 -2.907090 0.459685 44 1 0 0.787110 -1.812591 0.881729 45 1 0 2.176806 -0.895779 2.571840 46 1 0 3.536263 -1.878423 2.027079 47 1 0 1.412189 3.215050 -0.864253 48 1 0 0.016904 2.944908 -1.903189 49 1 0 1.351062 1.798187 -1.915930 50 1 0 -2.658729 -3.002642 -0.641570 51 1 0 -3.564817 -3.221418 0.876777 52 1 0 -4.915189 -2.140237 -1.112648 53 1 0 -4.931410 -1.219457 0.412719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4230454 0.1774744 0.1584554 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2567.2923054470 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2567.2109557629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000009 0.000043 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1444 745. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1595 589. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87563014 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.000003289 0.000002459 0.000021177 2 6 0.000002398 -0.000006569 -0.000055297 3 6 -0.000002222 0.000010286 0.000013696 4 6 -0.000001277 -0.000022017 -0.000019405 5 6 -0.000004240 -0.000010372 -0.000012761 6 6 0.000005149 0.000004952 0.000006369 7 6 0.000009185 -0.000002921 0.000017834 8 6 -0.000037552 -0.000020322 -0.000027458 9 6 0.000007803 0.000009449 -0.000016851 10 6 0.000018569 0.000001059 0.000010714 11 6 -0.000024404 -0.000009856 0.000009577 12 6 0.000008884 0.000031742 -0.000016114 13 6 -0.000007666 0.000007354 0.000001190 14 6 0.000005413 -0.000011515 0.000002271 15 6 0.000002637 0.000005215 0.000048823 16 6 -0.000001667 -0.000008187 -0.000021311 17 6 0.000006736 0.000049255 -0.000018662 18 6 0.000004337 -0.000014634 0.000004489 19 1 0.000004646 -0.000010204 0.000018489 20 6 0.000036629 0.000012891 -0.000004733 21 16 0.000006706 -0.000014806 0.000006752 22 6 -0.000007728 0.000018568 0.000012775 23 6 -0.000010073 -0.000015297 0.000019854 24 16 0.000002082 -0.000002724 0.000032755 25 1 0.000009321 -0.000003966 -0.000004457 26 1 0.000007669 -0.000011601 -0.000002860 27 1 0.000015457 -0.000002765 -0.000017414 28 1 0.000015811 -0.000011645 0.000009137 29 1 0.000003537 0.000010517 0.000003606 30 1 0.000011795 -0.000005844 0.000003390 31 1 0.000013389 -0.000011016 -0.000002018 32 1 0.000012723 0.000003624 -0.000003634 33 1 0.000001321 -0.000005768 -0.000003726 34 1 0.000004781 -0.000006258 -0.000008383 35 1 0.000004939 -0.000005101 -0.000009409 36 1 -0.000003817 0.000005470 -0.000000814 37 1 -0.000009958 0.000002190 0.000013702 38 1 0.000001090 0.000013844 -0.000003349 39 1 0.000000765 0.000003784 0.000003046 40 1 -0.000023235 0.000004829 0.000014329 41 1 -0.000003157 0.000010368 -0.000014545 42 1 0.000003194 -0.000017928 -0.000012911 43 1 -0.000006974 -0.000011889 -0.000011559 44 1 -0.000008945 -0.000006868 0.000007965 45 1 0.000006154 -0.000007442 -0.000017212 46 1 0.000005543 0.000007897 -0.000013422 47 1 -0.000000533 0.000013762 -0.000000487 48 1 -0.000005120 -0.000007410 -0.000000555 49 1 -0.000012593 -0.000012821 0.000022643 50 1 -0.000021859 0.000010539 0.000002064 51 1 -0.000022095 0.000012147 0.000002235 52 1 -0.000010736 0.000011465 0.000006341 53 1 -0.000009523 0.000014079 0.000004124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055297 RMS 0.000013932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031355 RMS 0.000007710 Search for a local minimum. Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 11 12 DE= -5.04D-07 DEPred=-5.68D-07 R= 8.89D-01 Trust test= 8.89D-01 RLast= 1.24D-02 DXMaxT set to 1.78D-01 ITU= 0 1 0 1 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00136 0.00231 0.00279 0.00294 0.00352 Eigenvalues --- 0.00441 0.00507 0.00658 0.00795 0.00916 Eigenvalues --- 0.01220 0.01249 0.01448 0.01715 0.02069 Eigenvalues --- 0.02443 0.02608 0.02906 0.03067 0.03270 Eigenvalues --- 0.03591 0.03775 0.04026 0.04130 0.04219 Eigenvalues --- 0.04288 0.04367 0.04395 0.04610 0.04699 Eigenvalues --- 0.04732 0.04827 0.04968 0.05068 0.05117 Eigenvalues --- 0.05189 0.05213 0.05314 0.05447 0.05544 Eigenvalues --- 0.05589 0.05638 0.05652 0.05738 0.05837 Eigenvalues --- 0.05858 0.05934 0.05986 0.06361 0.06587 Eigenvalues --- 0.06869 0.06911 0.07513 0.07682 0.07759 Eigenvalues --- 0.07968 0.08025 0.08193 0.08564 0.08634 Eigenvalues --- 0.08911 0.09383 0.09529 0.09712 0.09845 Eigenvalues --- 0.10138 0.10383 0.10428 0.10659 0.10867 Eigenvalues --- 0.10998 0.11311 0.11405 0.12000 0.12531 Eigenvalues --- 0.13318 0.14348 0.15820 0.15916 0.15978 Eigenvalues --- 0.15990 0.15996 0.16000 0.16010 0.16047 Eigenvalues --- 0.16147 0.16244 0.16814 0.17053 0.18523 Eigenvalues --- 0.18896 0.19101 0.20223 0.20376 0.21394 Eigenvalues --- 0.21771 0.22120 0.22269 0.23744 0.24044 Eigenvalues --- 0.24459 0.24698 0.25446 0.25594 0.25912 Eigenvalues --- 0.26498 0.27123 0.27416 0.27687 0.27958 Eigenvalues --- 0.28125 0.28593 0.28871 0.29064 0.29192 Eigenvalues --- 0.29350 0.29895 0.29966 0.30630 0.32408 Eigenvalues --- 0.33230 0.33618 0.33713 0.33782 0.33845 Eigenvalues --- 0.33880 0.33939 0.33952 0.33973 0.34020 Eigenvalues --- 0.34062 0.34076 0.34085 0.34090 0.34098 Eigenvalues --- 0.34117 0.34172 0.34179 0.34197 0.34247 Eigenvalues --- 0.34284 0.34337 0.34358 0.34455 0.34618 Eigenvalues --- 0.34943 0.35030 0.35293 0.35428 0.36966 Eigenvalues --- 0.41350 0.54394 0.87324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.87616292D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94103 0.07720 -0.01530 -0.00624 0.00331 Iteration 1 RMS(Cart)= 0.00119216 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31821 0.00003 0.00000 0.00003 0.00003 2.31824 R2 2.96141 0.00003 0.00001 0.00010 0.00011 2.96152 R3 2.90879 0.00002 0.00001 0.00002 0.00003 2.90882 R4 2.05924 0.00000 0.00000 0.00001 0.00001 2.05924 R5 2.07130 -0.00001 0.00000 -0.00002 -0.00002 2.07128 R6 2.96981 0.00001 0.00000 -0.00004 -0.00005 2.96976 R7 2.92581 -0.00001 0.00001 -0.00001 -0.00001 2.92581 R8 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R9 2.99853 0.00000 -0.00001 0.00023 0.00022 2.99875 R10 2.88952 0.00000 -0.00001 0.00008 0.00007 2.88959 R11 2.06693 -0.00001 0.00000 -0.00004 -0.00004 2.06690 R12 2.06731 0.00001 0.00000 0.00003 0.00003 2.06735 R13 2.89548 0.00001 0.00000 0.00002 0.00002 2.89550 R14 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R15 2.07001 0.00000 0.00000 0.00000 0.00000 2.07001 R16 2.05856 -0.00001 0.00000 -0.00001 -0.00001 2.05854 R17 2.92672 0.00000 0.00000 0.00001 0.00000 2.92672 R18 2.06896 0.00000 0.00000 -0.00001 -0.00001 2.06895 R19 2.06197 0.00000 0.00000 -0.00001 -0.00001 2.06196 R20 2.07069 0.00000 0.00000 0.00000 0.00000 2.07070 R21 2.88284 0.00000 -0.00001 0.00005 0.00005 2.88288 R22 2.92188 -0.00002 0.00000 -0.00001 -0.00002 2.92187 R23 3.00361 0.00002 0.00001 -0.00013 -0.00012 3.00348 R24 2.91470 -0.00001 0.00000 -0.00004 -0.00004 2.91466 R25 2.87914 -0.00001 0.00000 -0.00006 -0.00006 2.87908 R26 2.07044 0.00000 0.00000 0.00000 0.00000 2.07044 R27 2.07369 -0.00001 0.00000 -0.00002 -0.00002 2.07367 R28 2.91765 0.00000 0.00001 -0.00011 -0.00010 2.91755 R29 2.06909 0.00000 0.00000 -0.00003 -0.00003 2.06907 R30 2.06655 0.00000 0.00000 0.00002 0.00002 2.06656 R31 2.98472 0.00001 -0.00002 0.00010 0.00009 2.98481 R32 3.56168 -0.00001 0.00000 0.00003 0.00003 3.56171 R33 3.55248 0.00002 0.00001 -0.00021 -0.00020 3.55228 R34 2.99435 -0.00002 0.00000 0.00003 0.00003 2.99439 R35 2.07091 0.00000 0.00000 0.00000 0.00000 2.07091 R36 2.83722 -0.00001 -0.00001 0.00002 0.00002 2.83724 R37 2.06063 0.00001 0.00000 0.00004 0.00004 2.06067 R38 2.06625 -0.00001 0.00000 -0.00001 -0.00002 2.06623 R39 2.53243 -0.00001 0.00000 -0.00003 -0.00003 2.53240 R40 2.05276 0.00002 0.00000 0.00004 0.00004 2.05279 R41 2.87612 -0.00001 0.00000 -0.00011 -0.00011 2.87601 R42 2.94775 -0.00002 0.00000 0.00002 0.00002 2.94778 R43 2.07297 -0.00001 0.00000 -0.00003 -0.00003 2.07294 R44 2.05765 0.00002 0.00000 0.00001 0.00001 2.05766 R45 2.05895 -0.00001 0.00000 -0.00002 -0.00002 2.05893 R46 2.06533 0.00001 0.00000 0.00001 0.00001 2.06534 R47 2.06728 0.00001 0.00000 0.00003 0.00003 2.06731 R48 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R49 2.05130 -0.00002 0.00000 -0.00007 -0.00007 2.05123 R50 3.46715 -0.00001 0.00000 0.00000 0.00000 3.46715 R51 2.88027 0.00001 0.00000 0.00003 0.00003 2.88030 R52 2.06660 -0.00001 0.00000 -0.00001 -0.00001 2.06658 R53 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R54 3.45408 0.00000 0.00000 0.00003 0.00003 3.45411 R55 2.06747 0.00000 0.00000 -0.00001 -0.00001 2.06746 R56 2.06675 0.00000 0.00000 -0.00001 -0.00001 2.06674 A1 2.05108 -0.00002 0.00003 -0.00007 -0.00004 2.05104 A2 1.91966 0.00000 0.00000 0.00002 0.00001 1.91967 A3 1.85552 0.00001 -0.00001 0.00001 0.00000 1.85551 A4 1.94427 0.00001 0.00000 0.00008 0.00007 1.94434 A5 1.81164 -0.00001 -0.00001 -0.00009 -0.00010 1.81154 A6 1.86759 0.00000 -0.00001 0.00006 0.00005 1.86764 A7 1.98508 0.00001 0.00001 0.00004 0.00005 1.98513 A8 1.94538 0.00000 0.00002 0.00001 0.00003 1.94541 A9 1.86207 0.00000 0.00000 -0.00004 -0.00004 1.86203 A10 1.79082 -0.00001 -0.00001 0.00000 -0.00002 1.79080 A11 1.92440 0.00000 -0.00001 -0.00007 -0.00008 1.92431 A12 1.95835 0.00000 -0.00001 0.00007 0.00006 1.95841 A13 1.99522 0.00001 0.00000 0.00014 0.00013 1.99536 A14 1.89726 0.00000 0.00001 -0.00006 -0.00005 1.89721 A15 1.90996 -0.00001 -0.00001 -0.00019 -0.00020 1.90976 A16 1.92517 0.00000 0.00001 -0.00017 -0.00016 1.92501 A17 1.87314 0.00000 -0.00002 0.00021 0.00019 1.87333 A18 1.85814 0.00001 0.00000 0.00008 0.00008 1.85822 A19 1.93063 -0.00001 0.00000 -0.00004 -0.00004 1.93059 A20 1.91659 0.00000 0.00000 -0.00001 -0.00001 1.91657 A21 1.98091 0.00001 0.00000 0.00010 0.00010 1.98101 A22 1.87589 0.00000 0.00000 -0.00002 -0.00002 1.87586 A23 1.87702 0.00000 0.00000 0.00002 0.00002 1.87703 A24 1.87906 0.00000 0.00000 -0.00004 -0.00005 1.87902 A25 1.91435 0.00000 0.00000 -0.00003 -0.00003 1.91433 A26 1.98136 0.00000 -0.00001 0.00002 0.00001 1.98137 A27 1.92655 0.00000 0.00000 -0.00001 -0.00001 1.92654 A28 1.87412 0.00000 0.00000 0.00001 0.00001 1.87413 A29 1.88255 0.00000 0.00000 0.00000 0.00000 1.88255 A30 1.88163 0.00000 0.00000 0.00002 0.00002 1.88165 A31 1.99456 0.00000 0.00002 -0.00006 -0.00004 1.99452 A32 1.92903 0.00001 -0.00001 -0.00001 -0.00002 1.92901 A33 1.67389 0.00000 -0.00002 0.00003 0.00001 1.67389 A34 1.86454 -0.00001 0.00000 -0.00001 -0.00001 1.86452 A35 2.03558 0.00001 0.00002 0.00012 0.00014 2.03573 A36 1.96348 0.00000 -0.00001 -0.00007 -0.00008 1.96340 A37 2.06732 0.00001 0.00000 0.00000 0.00001 2.06732 A38 2.03505 0.00000 -0.00002 0.00018 0.00017 2.03521 A39 2.17281 -0.00001 0.00001 -0.00014 -0.00012 2.17268 A40 1.84147 0.00000 -0.00003 0.00015 0.00012 1.84159 A41 1.94594 -0.00002 0.00001 -0.00020 -0.00019 1.94575 A42 1.83013 0.00002 0.00002 0.00002 0.00003 1.83017 A43 1.92846 0.00001 0.00000 0.00005 0.00005 1.92851 A44 2.02391 -0.00003 0.00001 -0.00028 -0.00026 2.02364 A45 1.89180 0.00001 -0.00002 0.00024 0.00023 1.89202 A46 1.88541 0.00001 -0.00002 0.00034 0.00032 1.88573 A47 1.90664 -0.00001 0.00000 -0.00007 -0.00007 1.90657 A48 1.94985 0.00000 0.00001 -0.00012 -0.00012 1.94973 A49 1.92397 0.00000 0.00000 0.00003 0.00003 1.92401 A50 1.93787 -0.00001 0.00000 -0.00013 -0.00013 1.93774 A51 1.86022 0.00000 0.00000 -0.00005 -0.00005 1.86017 A52 1.94878 0.00000 0.00000 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D160 -1.96017 0.00000 -0.00004 -0.00024 -0.00028 -1.96045 D161 2.17199 0.00000 -0.00005 -0.00031 -0.00036 2.17163 D162 -2.00574 0.00000 -0.00005 -0.00038 -0.00042 -2.00616 D163 0.10150 0.00000 -0.00005 -0.00030 -0.00034 0.10116 D164 -2.01634 0.00000 -0.00004 -0.00027 -0.00032 -2.01666 D165 0.08912 0.00000 -0.00004 -0.00035 -0.00038 0.08874 D166 2.19636 0.00000 -0.00004 -0.00026 -0.00030 2.19606 D167 -0.57615 0.00000 0.00005 0.00032 0.00037 -0.57578 D168 1.53681 0.00000 0.00005 0.00034 0.00039 1.53720 D169 -2.67559 0.00000 0.00005 0.00032 0.00036 -2.67522 D170 0.89914 -0.00001 -0.00001 -0.00016 -0.00017 0.89897 D171 2.94422 -0.00001 -0.00002 -0.00022 -0.00024 2.94398 D172 -1.20530 0.00000 -0.00001 -0.00009 -0.00010 -1.20540 D173 -1.21179 0.00000 -0.00001 -0.00012 -0.00013 -1.21192 D174 0.83329 0.00000 -0.00002 -0.00019 -0.00020 0.83309 D175 2.96696 0.00001 -0.00001 -0.00005 -0.00006 2.96690 D176 2.94832 -0.00001 -0.00001 -0.00021 -0.00021 2.94811 D177 -1.28978 -0.00001 -0.00002 -0.00027 -0.00028 -1.29006 D178 0.84388 0.00000 -0.00001 -0.00013 -0.00014 0.84374 D179 -0.78268 0.00001 -0.00003 -0.00017 -0.00020 -0.78288 D180 -2.87931 0.00000 -0.00003 -0.00017 -0.00020 -2.87951 D181 1.32845 0.00000 -0.00003 -0.00018 -0.00022 1.32823 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005763 0.001800 NO RMS Displacement 0.001192 0.001200 YES Predicted change in Energy=-2.044784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.351428 0.442339 1.839231 2 6 0 2.440370 1.279726 1.059142 3 6 0 3.369831 0.021231 0.967948 4 6 0 -0.818520 2.807301 0.606496 5 6 0 4.008234 0.548476 -1.504299 6 6 0 4.635621 -1.635117 -0.525129 7 6 0 3.564917 -0.516471 -0.495787 8 6 0 0.922475 1.052785 0.941343 9 6 0 0.023507 1.690466 -0.143051 10 6 0 -2.333717 2.643358 0.482128 11 6 0 -2.700645 1.252341 0.983748 12 6 0 -2.187136 0.150000 0.032545 13 6 0 -0.919942 0.592902 -0.799837 14 6 0 -0.222329 -0.668862 -1.457195 15 6 0 1.274092 -0.605602 -1.561725 16 6 0 2.148282 -1.060171 -0.653431 17 6 0 1.839603 -1.851414 0.609461 18 6 0 2.748106 -1.196117 1.695042 19 1 0 -1.356034 1.158082 -1.631312 20 6 0 0.757961 2.440522 -1.273054 21 16 0 -2.017675 -1.402365 1.087922 22 6 0 -3.179743 -2.482836 0.166808 23 6 0 -4.294203 -1.603671 -0.388349 24 16 0 -3.480734 -0.229395 -1.277516 25 1 0 2.782810 2.046798 0.365030 26 1 0 2.566596 1.683054 2.070467 27 1 0 4.336072 0.311599 1.397675 28 1 0 -0.511118 3.788189 0.232784 29 1 0 -0.575431 2.791652 1.673025 30 1 0 4.069187 0.123662 -2.511955 31 1 0 5.005987 0.916270 -1.241392 32 1 0 3.340641 1.408053 -1.550116 33 1 0 4.755366 -2.004189 -1.548908 34 1 0 4.387612 -2.491949 0.103297 35 1 0 5.604262 -1.245080 -0.193004 36 1 0 -2.830627 3.408365 1.088961 37 1 0 -2.674758 2.792246 -0.550186 38 1 0 -2.224927 1.110830 1.959698 39 1 0 -3.777523 1.127525 1.127515 40 1 0 -0.505342 -1.543386 -0.870502 41 1 0 -0.665644 -0.803209 -2.447625 42 1 0 1.670244 -0.042788 -2.402162 43 1 0 2.096969 -2.907037 0.458697 44 1 0 0.785659 -1.812537 0.880241 45 1 0 2.174345 -0.895970 2.571289 46 1 0 3.533923 -1.879100 2.027492 47 1 0 1.413659 3.214588 -0.863588 48 1 0 0.018522 2.945924 -1.903197 49 1 0 1.351728 1.798061 -1.915641 50 1 0 -2.659078 -3.002900 -0.642128 51 1 0 -3.564335 -3.221530 0.876759 52 1 0 -4.915497 -2.139677 -1.111984 53 1 0 -4.930728 -1.219197 0.413605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4230076 0.1775163 0.1584811 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2567.3683047642 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2567.2869487928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000038 0.000021 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25386843. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2416 1033. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2905 2814. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87562981 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 0.000004820 -0.000002806 -0.000014857 2 6 -0.000002236 -0.000002238 -0.000028431 3 6 -0.000012608 0.000008256 0.000008739 4 6 0.000021225 0.000007142 0.000013740 5 6 0.000011680 -0.000011180 -0.000002101 6 6 0.000005257 0.000005861 -0.000004488 7 6 0.000003471 -0.000018704 0.000011362 8 6 0.000001491 -0.000009847 -0.000003841 9 6 -0.000023060 -0.000019593 -0.000008963 10 6 0.000006238 -0.000009959 -0.000002180 11 6 -0.000021082 0.000002421 -0.000009582 12 6 -0.000001330 0.000044693 -0.000012656 13 6 0.000006103 -0.000011165 0.000015997 14 6 -0.000004106 -0.000004657 0.000015112 15 6 -0.000005371 0.000017634 0.000027365 16 6 0.000011637 0.000001984 -0.000043487 17 6 -0.000023533 0.000031286 -0.000014805 18 6 0.000013923 -0.000000161 0.000009400 19 1 -0.000007471 -0.000006340 -0.000002411 20 6 0.000020881 -0.000001109 -0.000009132 21 16 0.000013060 -0.000002232 0.000002895 22 6 -0.000008870 0.000019183 0.000012305 23 6 -0.000010225 0.000003751 -0.000003962 24 16 0.000006080 -0.000028361 0.000025512 25 1 0.000001846 0.000002397 0.000008592 26 1 0.000005083 -0.000001979 -0.000008344 27 1 0.000009580 -0.000001095 -0.000010748 28 1 0.000004054 -0.000007470 0.000003275 29 1 0.000000266 -0.000005049 0.000001485 30 1 0.000013526 -0.000007225 -0.000000125 31 1 0.000010363 -0.000010970 -0.000000830 32 1 0.000011126 -0.000015311 0.000000683 33 1 0.000005718 -0.000004814 -0.000003805 34 1 0.000005487 -0.000004032 -0.000008531 35 1 0.000006693 -0.000004850 -0.000006674 36 1 -0.000005656 0.000004936 -0.000001999 37 1 -0.000005114 -0.000003339 0.000009042 38 1 -0.000012185 0.000003820 -0.000001810 39 1 -0.000006801 0.000006665 -0.000005663 40 1 0.000000886 0.000005813 0.000010116 41 1 -0.000000043 0.000008254 0.000005389 42 1 0.000011796 -0.000009888 0.000005350 43 1 -0.000006885 -0.000006163 0.000000709 44 1 -0.000007180 0.000001817 0.000003794 45 1 0.000007478 0.000004147 -0.000010570 46 1 -0.000002807 0.000004898 -0.000014932 47 1 0.000002035 -0.000013211 -0.000000581 48 1 0.000003264 -0.000002956 0.000006872 49 1 -0.000004365 0.000000498 0.000005511 50 1 -0.000015619 0.000004343 0.000006213 51 1 -0.000017097 0.000010861 0.000004108 52 1 -0.000011618 0.000012563 0.000011396 53 1 -0.000009803 0.000013479 0.000010544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044693 RMS 0.000011424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031134 RMS 0.000006357 Search for a local minimum. Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 11 12 13 DE= 3.31D-07 DEPred=-2.04D-07 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.16D-02 DXMaxT set to 8.92D-02 ITU= -1 0 1 0 1 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00106 0.00235 0.00284 0.00307 0.00367 Eigenvalues --- 0.00458 0.00589 0.00659 0.00795 0.00917 Eigenvalues --- 0.01234 0.01261 0.01471 0.01712 0.02085 Eigenvalues --- 0.02450 0.02604 0.02902 0.03088 0.03279 Eigenvalues --- 0.03592 0.03779 0.04021 0.04157 0.04252 Eigenvalues --- 0.04280 0.04368 0.04402 0.04586 0.04727 Eigenvalues --- 0.04738 0.04829 0.04963 0.05062 0.05112 Eigenvalues --- 0.05194 0.05222 0.05348 0.05448 0.05545 Eigenvalues --- 0.05583 0.05600 0.05654 0.05760 0.05838 Eigenvalues --- 0.05853 0.05950 0.05986 0.06359 0.06591 Eigenvalues --- 0.06864 0.06911 0.07560 0.07692 0.07713 Eigenvalues --- 0.07996 0.08036 0.08203 0.08614 0.08684 Eigenvalues --- 0.08914 0.09399 0.09536 0.09722 0.10036 Eigenvalues --- 0.10132 0.10380 0.10420 0.10734 0.10865 Eigenvalues --- 0.11003 0.11314 0.11449 0.11982 0.12499 Eigenvalues --- 0.13400 0.14571 0.15817 0.15918 0.15964 Eigenvalues --- 0.15988 0.15997 0.16000 0.16011 0.16031 Eigenvalues --- 0.16171 0.16245 0.16608 0.17006 0.18714 Eigenvalues --- 0.18943 0.19203 0.20238 0.20494 0.21429 Eigenvalues --- 0.21825 0.22157 0.22189 0.23797 0.24291 Eigenvalues --- 0.24451 0.24803 0.25450 0.25519 0.26057 Eigenvalues --- 0.26534 0.27218 0.27490 0.27691 0.27964 Eigenvalues --- 0.28160 0.28609 0.28955 0.29171 0.29222 Eigenvalues --- 0.29372 0.29922 0.30416 0.30631 0.32480 Eigenvalues --- 0.33241 0.33593 0.33710 0.33791 0.33835 Eigenvalues --- 0.33863 0.33950 0.33963 0.33975 0.34015 Eigenvalues --- 0.34060 0.34076 0.34083 0.34090 0.34116 Eigenvalues --- 0.34126 0.34176 0.34193 0.34200 0.34230 Eigenvalues --- 0.34282 0.34335 0.34358 0.34441 0.34646 Eigenvalues --- 0.34951 0.35148 0.35306 0.35403 0.36954 Eigenvalues --- 0.41342 0.54360 0.87428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.37489127D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.73675 0.31149 -0.02508 -0.00670 -0.01646 Iteration 1 RMS(Cart)= 0.00042708 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31824 -0.00001 -0.00001 0.00001 -0.00001 2.31824 R2 2.96152 0.00002 -0.00004 0.00011 0.00007 2.96159 R3 2.90882 0.00002 -0.00002 0.00008 0.00007 2.90889 R4 2.05924 -0.00002 0.00000 -0.00003 -0.00003 2.05921 R5 2.07128 0.00000 0.00001 -0.00001 0.00000 2.07128 R6 2.96976 0.00003 0.00001 0.00005 0.00006 2.96982 R7 2.92581 0.00000 0.00000 -0.00002 -0.00002 2.92579 R8 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R9 2.99875 -0.00001 -0.00003 0.00002 -0.00001 2.99873 R10 2.88959 -0.00001 -0.00002 0.00000 -0.00002 2.88958 R11 2.06690 0.00000 0.00001 -0.00003 -0.00001 2.06688 R12 2.06735 0.00000 -0.00001 0.00002 0.00001 2.06735 R13 2.89550 0.00000 -0.00001 0.00002 0.00001 2.89551 R14 2.06971 0.00001 0.00000 0.00001 0.00001 2.06972 R15 2.07001 0.00000 0.00000 -0.00001 -0.00001 2.07000 R16 2.05854 0.00000 0.00001 0.00000 0.00000 2.05855 R17 2.92672 0.00001 0.00000 0.00002 0.00001 2.92673 R18 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R19 2.06196 0.00000 0.00000 -0.00002 -0.00001 2.06194 R20 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R21 2.88288 -0.00002 0.00000 -0.00006 -0.00006 2.88282 R22 2.92187 0.00000 0.00001 0.00001 0.00001 2.92188 R23 3.00348 0.00001 0.00001 0.00006 0.00007 3.00355 R24 2.91466 0.00000 0.00001 -0.00001 0.00000 2.91466 R25 2.87908 -0.00001 0.00001 -0.00005 -0.00005 2.87904 R26 2.07044 0.00000 0.00000 0.00001 0.00001 2.07045 R27 2.07367 0.00000 0.00001 -0.00002 -0.00001 2.07365 R28 2.91755 0.00003 0.00001 0.00003 0.00004 2.91759 R29 2.06907 0.00000 0.00000 0.00000 0.00001 2.06907 R30 2.06656 -0.00001 0.00000 -0.00001 -0.00001 2.06656 R31 2.98481 -0.00001 -0.00001 -0.00002 -0.00002 2.98479 R32 3.56171 0.00000 0.00000 0.00000 0.00000 3.56171 R33 3.55228 0.00003 0.00003 0.00006 0.00009 3.55237 R34 2.99439 0.00002 0.00001 0.00003 0.00004 2.99442 R35 2.07091 0.00001 0.00000 0.00001 0.00001 2.07093 R36 2.83724 0.00000 0.00001 -0.00002 0.00000 2.83723 R37 2.06067 0.00001 -0.00001 0.00003 0.00002 2.06069 R38 2.06623 0.00000 0.00000 -0.00002 -0.00001 2.06622 R39 2.53240 -0.00001 0.00001 -0.00003 -0.00002 2.53238 R40 2.05279 0.00000 -0.00001 0.00003 0.00002 2.05281 R41 2.87601 0.00002 0.00003 0.00001 0.00004 2.87605 R42 2.94778 -0.00002 0.00000 -0.00006 -0.00006 2.94772 R43 2.07294 0.00000 0.00001 -0.00003 -0.00002 2.07293 R44 2.05766 0.00001 -0.00001 0.00003 0.00001 2.05767 R45 2.05893 -0.00001 0.00001 -0.00002 -0.00002 2.05892 R46 2.06534 0.00000 0.00000 0.00001 0.00000 2.06534 R47 2.06731 0.00000 -0.00001 0.00001 0.00000 2.06732 R48 2.06947 0.00000 0.00000 -0.00001 -0.00001 2.06946 R49 2.05123 -0.00001 0.00002 -0.00005 -0.00003 2.05121 R50 3.46715 -0.00001 0.00000 -0.00003 -0.00003 3.46713 R51 2.88030 0.00000 -0.00001 0.00002 0.00001 2.88031 R52 2.06658 -0.00001 0.00001 -0.00002 -0.00001 2.06657 R53 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R54 3.45411 -0.00001 0.00000 -0.00002 -0.00002 3.45409 R55 2.06746 0.00000 0.00000 -0.00001 -0.00001 2.06746 R56 2.06674 0.00000 0.00000 -0.00001 0.00000 2.06673 A1 2.05104 0.00001 0.00001 0.00004 0.00005 2.05109 A2 1.91967 -0.00001 0.00000 -0.00003 -0.00003 1.91964 A3 1.85551 0.00000 0.00000 -0.00002 -0.00001 1.85550 A4 1.94434 -0.00001 -0.00003 0.00005 0.00001 1.94436 A5 1.81154 0.00000 0.00003 -0.00006 -0.00003 1.81151 A6 1.86764 0.00000 -0.00002 0.00002 0.00000 1.86764 A7 1.98513 -0.00001 -0.00001 0.00003 0.00002 1.98515 A8 1.94541 0.00001 -0.00002 0.00006 0.00004 1.94544 A9 1.86203 0.00000 0.00001 -0.00001 0.00000 1.86203 A10 1.79080 0.00000 0.00000 -0.00001 -0.00001 1.79079 A11 1.92431 0.00000 0.00004 -0.00008 -0.00004 1.92428 A12 1.95841 0.00000 -0.00002 0.00002 -0.00001 1.95840 A13 1.99536 0.00002 -0.00002 0.00013 0.00011 1.99547 A14 1.89721 0.00000 0.00001 -0.00001 0.00000 1.89721 A15 1.90976 0.00000 0.00004 -0.00009 -0.00005 1.90971 A16 1.92501 -0.00001 0.00002 -0.00006 -0.00005 1.92497 A17 1.87333 -0.00001 -0.00003 -0.00002 -0.00005 1.87328 A18 1.85822 0.00000 -0.00003 0.00005 0.00003 1.85824 A19 1.93059 0.00000 0.00002 -0.00003 -0.00001 1.93058 A20 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A21 1.98101 0.00000 -0.00003 0.00004 0.00001 1.98103 A22 1.87586 0.00000 0.00001 -0.00002 -0.00001 1.87585 A23 1.87703 0.00000 -0.00001 0.00000 -0.00001 1.87702 A24 1.87902 0.00000 0.00001 0.00002 0.00002 1.87904 A25 1.91433 0.00000 0.00001 -0.00004 -0.00003 1.91429 A26 1.98137 0.00000 0.00000 0.00001 0.00001 1.98139 A27 1.92654 0.00000 0.00001 0.00001 0.00001 1.92655 A28 1.87413 0.00000 0.00000 0.00000 -0.00001 1.87412 A29 1.88255 0.00000 0.00000 -0.00001 -0.00001 1.88255 A30 1.88165 0.00000 -0.00001 0.00003 0.00002 1.88168 A31 1.99452 0.00001 0.00001 0.00005 0.00006 1.99458 A32 1.92901 0.00000 0.00002 0.00003 0.00004 1.92905 A33 1.67389 0.00000 0.00000 0.00003 0.00003 1.67392 A34 1.86452 -0.00001 0.00000 -0.00003 -0.00003 1.86449 A35 2.03573 -0.00001 -0.00003 -0.00006 -0.00009 2.03564 A36 1.96340 0.00001 0.00001 0.00000 0.00001 1.96341 A37 2.06732 0.00001 -0.00001 0.00001 0.00000 2.06733 A38 2.03521 0.00000 -0.00003 0.00002 -0.00001 2.03520 A39 2.17268 -0.00001 0.00002 0.00000 0.00003 2.17271 A40 1.84159 0.00001 -0.00001 0.00000 -0.00002 1.84158 A41 1.94575 -0.00001 0.00004 -0.00006 -0.00002 1.94574 A42 1.83017 0.00000 -0.00002 0.00004 0.00002 1.83019 A43 1.92851 0.00000 -0.00001 0.00003 0.00002 1.92853 A44 2.02364 -0.00001 0.00005 -0.00015 -0.00011 2.02354 A45 1.89202 0.00001 -0.00004 0.00014 0.00009 1.89212 A46 1.88573 -0.00001 -0.00007 0.00005 -0.00002 1.88571 A47 1.90657 0.00000 0.00002 -0.00008 -0.00006 1.90652 A48 1.94973 0.00001 0.00001 0.00005 0.00006 1.94979 A49 1.92401 0.00000 -0.00001 0.00000 0.00000 1.92400 A50 1.93774 0.00000 0.00004 -0.00003 0.00001 1.93775 A51 1.86017 0.00000 0.00001 0.00000 0.00001 1.86018 A52 1.94866 0.00000 0.00003 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0.11002 0.00001 0.00013 0.00015 0.00028 0.11030 D159 2.21541 0.00000 0.00016 0.00008 0.00025 2.21566 D160 -1.96045 0.00001 0.00013 0.00016 0.00029 -1.96016 D161 2.17163 0.00001 0.00015 0.00016 0.00032 2.17195 D162 -2.00616 0.00000 0.00019 0.00010 0.00028 -2.00588 D163 0.10116 0.00000 0.00016 0.00017 0.00033 0.10149 D164 -2.01666 0.00000 0.00013 0.00012 0.00025 -2.01640 D165 0.08874 0.00000 0.00017 0.00005 0.00022 0.08896 D166 2.19606 0.00000 0.00014 0.00013 0.00027 2.19633 D167 -0.57578 0.00000 -0.00012 0.00027 0.00015 -0.57563 D168 1.53720 0.00000 -0.00013 0.00026 0.00013 1.53733 D169 -2.67522 0.00000 -0.00012 0.00028 0.00015 -2.67507 D170 0.89897 0.00000 0.00006 -0.00011 -0.00005 0.89891 D171 2.94398 0.00000 0.00009 -0.00014 -0.00005 2.94393 D172 -1.20540 0.00000 0.00005 -0.00010 -0.00006 -1.20546 D173 -1.21192 0.00000 0.00004 -0.00008 -0.00004 -1.21196 D174 0.83309 0.00000 0.00007 -0.00010 -0.00003 0.83306 D175 2.96690 0.00000 0.00003 -0.00007 -0.00004 2.96686 D176 2.94811 0.00000 0.00008 -0.00015 -0.00006 2.94805 D177 -1.29006 0.00000 0.00011 -0.00017 -0.00006 -1.29012 D178 0.84374 0.00000 0.00007 -0.00013 -0.00007 0.84368 D179 -0.78288 0.00000 0.00005 -0.00012 -0.00007 -0.78295 D180 -2.87951 0.00000 0.00004 -0.00011 -0.00007 -2.87957 D181 1.32823 0.00000 0.00005 -0.00014 -0.00009 1.32814 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002155 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-7.245615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.351519 0.442302 1.839175 2 6 0 2.440490 1.279805 1.059196 3 6 0 3.370097 0.021383 0.967863 4 6 0 -0.818421 2.807268 0.606285 5 6 0 4.007724 0.548456 -1.504706 6 6 0 4.635824 -1.634883 -0.525478 7 6 0 3.564912 -0.516433 -0.495900 8 6 0 0.922572 1.052807 0.941335 9 6 0 0.023603 1.690360 -0.143145 10 6 0 -2.333634 2.643304 0.482249 11 6 0 -2.700399 1.252304 0.983961 12 6 0 -2.187111 0.149986 0.032579 13 6 0 -0.919888 0.592716 -0.799825 14 6 0 -0.222376 -0.669299 -1.456858 15 6 0 1.274040 -0.606184 -1.561517 16 6 0 2.148362 -1.060376 -0.653180 17 6 0 1.839941 -1.851350 0.609966 18 6 0 2.748755 -1.196000 1.695208 19 1 0 -1.355936 1.157801 -1.631396 20 6 0 0.758202 2.440304 -1.273130 21 16 0 -2.017878 -1.402588 1.087687 22 6 0 -3.180430 -2.482641 0.166725 23 6 0 -4.294685 -1.603103 -0.388270 24 16 0 -3.480915 -0.229034 -1.277456 25 1 0 2.782914 2.046987 0.365223 26 1 0 2.566645 1.682992 2.070583 27 1 0 4.336420 0.311906 1.397300 28 1 0 -0.511144 3.788100 0.232347 29 1 0 -0.575168 2.791801 1.672783 30 1 0 4.068797 0.123402 -2.512260 31 1 0 5.005341 0.916718 -1.241958 32 1 0 3.339764 1.407739 -1.550721 33 1 0 4.755652 -2.003656 -1.549356 34 1 0 4.387945 -2.491927 0.102698 35 1 0 5.604392 -1.244760 -0.193242 36 1 0 -2.830369 3.408306 1.089239 37 1 0 -2.674969 2.792201 -0.549960 38 1 0 -2.224455 1.110791 1.959804 39 1 0 -3.777243 1.127498 1.127956 40 1 0 -0.505455 -1.543667 -0.869944 41 1 0 -0.665664 -0.803839 -2.447267 42 1 0 1.670086 -0.043670 -2.402216 43 1 0 2.097096 -2.907030 0.459308 44 1 0 0.786065 -1.812325 0.881017 45 1 0 2.175259 -0.895885 2.571628 46 1 0 3.534773 -1.878879 2.027401 47 1 0 1.413290 3.214878 -0.863643 48 1 0 0.018821 2.945070 -1.903843 49 1 0 1.352628 1.797851 -1.915092 50 1 0 -2.660049 -3.002844 -0.642295 51 1 0 -3.565168 -3.221210 0.876727 52 1 0 -4.916216 -2.138888 -1.111858 53 1 0 -4.930990 -1.218490 0.413789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4230270 0.1775016 0.1584720 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2567.3380038704 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2567.2566480026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000016 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2877. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 2877 1171. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2877. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2313 1751. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87563002 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 8 -0.000001200 0.000009959 -0.000011803 2 6 0.000001229 -0.000001086 -0.000011648 3 6 -0.000002163 -0.000001166 -0.000005455 4 6 0.000018568 0.000007395 0.000007819 5 6 0.000005315 -0.000003658 -0.000005561 6 6 -0.000000838 0.000004634 -0.000007878 7 6 0.000010349 -0.000013690 0.000006488 8 6 0.000024159 -0.000005960 0.000007189 9 6 -0.000023333 -0.000015187 -0.000008762 10 6 0.000002074 -0.000004751 -0.000002117 11 6 -0.000006445 -0.000001304 0.000002409 12 6 -0.000013950 0.000027771 -0.000000023 13 6 0.000010620 0.000003992 0.000015439 14 6 0.000006890 0.000001038 0.000005737 15 6 -0.000008926 -0.000007325 0.000006927 16 6 -0.000003827 0.000002482 -0.000023232 17 6 -0.000010742 0.000018679 -0.000006125 18 6 0.000013056 -0.000013198 -0.000005107 19 1 -0.000003152 0.000002542 -0.000001933 20 6 0.000012410 -0.000007185 0.000003005 21 16 -0.000014266 0.000003537 0.000004949 22 6 -0.000007954 0.000013903 0.000008562 23 6 -0.000012057 0.000009692 -0.000002025 24 16 -0.000001727 -0.000016881 0.000018017 25 1 0.000008410 -0.000003098 -0.000003958 26 1 0.000004672 0.000001182 -0.000009032 27 1 0.000005527 -0.000003739 -0.000013089 28 1 0.000002155 -0.000005743 -0.000001484 29 1 -0.000000769 -0.000005464 -0.000004163 30 1 0.000008753 -0.000007742 0.000000887 31 1 0.000010598 -0.000007580 -0.000003913 32 1 0.000009307 0.000001325 -0.000000022 33 1 0.000004651 -0.000003854 -0.000000342 34 1 0.000000497 -0.000002054 -0.000002461 35 1 0.000007320 -0.000003724 -0.000007125 36 1 -0.000002989 0.000002241 -0.000001504 37 1 0.000000261 -0.000001729 0.000006830 38 1 -0.000006349 0.000003688 0.000000166 39 1 -0.000006364 0.000005872 0.000000341 40 1 -0.000001842 0.000003991 -0.000000422 41 1 -0.000000602 -0.000001822 0.000010434 42 1 0.000002652 -0.000010775 0.000002097 43 1 -0.000001567 0.000000118 0.000002226 44 1 -0.000003038 0.000000676 -0.000000476 45 1 -0.000003952 0.000003064 -0.000008058 46 1 -0.000002363 0.000002815 -0.000012138 47 1 0.000006639 -0.000007100 0.000000512 48 1 0.000003644 -0.000005036 0.000004252 49 1 0.000007088 -0.000008448 0.000010608 50 1 -0.000010187 0.000006411 0.000007532 51 1 -0.000014669 0.000010996 0.000004141 52 1 -0.000010941 0.000010939 0.000013046 53 1 -0.000010634 0.000010358 0.000010243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027771 RMS 0.000008370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027630 RMS 0.000004411 Search for a local minimum. Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 11 12 13 14 DE= -2.17D-07 DEPred=-7.25D-08 R= 2.99D+00 Trust test= 2.99D+00 RLast= 3.92D-03 DXMaxT set to 8.92D-02 ITU= 0 -1 0 1 0 1 -1 -1 1 0 -1 0 1 0 Eigenvalues --- 0.00113 0.00231 0.00285 0.00307 0.00384 Eigenvalues --- 0.00479 0.00640 0.00661 0.00796 0.00916 Eigenvalues --- 0.01232 0.01261 0.01487 0.01720 0.02105 Eigenvalues --- 0.02508 0.02607 0.02897 0.03092 0.03447 Eigenvalues --- 0.03653 0.03777 0.04008 0.04138 0.04272 Eigenvalues --- 0.04350 0.04398 0.04452 0.04591 0.04727 Eigenvalues --- 0.04783 0.04829 0.05022 0.05082 0.05106 Eigenvalues --- 0.05187 0.05237 0.05392 0.05448 0.05546 Eigenvalues --- 0.05561 0.05596 0.05654 0.05761 0.05842 Eigenvalues --- 0.05847 0.05964 0.05996 0.06363 0.06598 Eigenvalues --- 0.06886 0.07069 0.07641 0.07668 0.07776 Eigenvalues --- 0.07983 0.08071 0.08247 0.08615 0.08852 Eigenvalues --- 0.08912 0.09385 0.09548 0.09740 0.09955 Eigenvalues --- 0.10138 0.10384 0.10478 0.10750 0.10862 Eigenvalues --- 0.11001 0.11449 0.11503 0.11943 0.12511 Eigenvalues --- 0.13409 0.14720 0.15728 0.15850 0.15927 Eigenvalues --- 0.15986 0.15999 0.16000 0.16011 0.16037 Eigenvalues --- 0.16182 0.16256 0.16357 0.17106 0.18772 Eigenvalues --- 0.18943 0.19441 0.20156 0.20295 0.21613 Eigenvalues --- 0.21818 0.22004 0.22261 0.23999 0.24079 Eigenvalues --- 0.24456 0.24946 0.25441 0.25484 0.26444 Eigenvalues --- 0.26822 0.27138 0.27447 0.27644 0.28027 Eigenvalues --- 0.28296 0.28632 0.28959 0.29119 0.29305 Eigenvalues --- 0.29388 0.29890 0.30300 0.30950 0.32501 Eigenvalues --- 0.33244 0.33622 0.33711 0.33788 0.33851 Eigenvalues --- 0.33881 0.33953 0.33953 0.33976 0.34028 Eigenvalues --- 0.34067 0.34076 0.34090 0.34107 0.34111 Eigenvalues --- 0.34128 0.34171 0.34191 0.34203 0.34236 Eigenvalues --- 0.34300 0.34334 0.34355 0.34487 0.34735 Eigenvalues --- 0.34940 0.35211 0.35292 0.35501 0.36984 Eigenvalues --- 0.42519 0.54433 0.87461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.53735313D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65289 0.26963 0.05826 0.00335 0.01587 Iteration 1 RMS(Cart)= 0.00026648 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31824 -0.00001 0.00000 0.00000 0.00000 2.31823 R2 2.96159 -0.00001 -0.00003 0.00003 -0.00001 2.96159 R3 2.90889 0.00001 -0.00002 0.00005 0.00002 2.90891 R4 2.05921 0.00000 0.00001 -0.00002 -0.00001 2.05920 R5 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R6 2.96982 0.00000 -0.00001 0.00003 0.00001 2.96983 R7 2.92579 0.00000 0.00001 -0.00001 0.00000 2.92579 R8 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R9 2.99873 -0.00001 -0.00003 -0.00003 -0.00005 2.99868 R10 2.88958 0.00000 0.00000 -0.00001 -0.00001 2.88957 R11 2.06688 0.00000 0.00001 -0.00001 0.00000 2.06688 R12 2.06735 0.00000 -0.00001 0.00000 0.00000 2.06735 R13 2.89551 0.00000 -0.00001 0.00002 0.00001 2.89552 R14 2.06972 0.00000 0.00000 0.00001 0.00001 2.06972 R15 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 R16 2.05855 -0.00001 0.00000 -0.00001 -0.00001 2.05854 R17 2.92673 0.00000 0.00000 0.00002 0.00001 2.92674 R18 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06194 R20 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R21 2.88282 0.00000 0.00001 -0.00004 -0.00003 2.88280 R22 2.92188 0.00000 -0.00001 0.00002 0.00001 2.92190 R23 3.00355 -0.00001 -0.00001 0.00000 -0.00001 3.00354 R24 2.91466 -0.00001 0.00000 -0.00001 -0.00001 2.91466 R25 2.87904 0.00000 0.00002 -0.00003 -0.00001 2.87903 R26 2.07045 0.00000 0.00000 0.00001 0.00001 2.07045 R27 2.07365 0.00000 0.00001 -0.00001 0.00000 2.07365 R28 2.91759 0.00000 0.00000 0.00004 0.00003 2.91763 R29 2.06907 0.00000 0.00000 0.00001 0.00001 2.06908 R30 2.06656 0.00000 0.00000 -0.00001 0.00000 2.06655 R31 2.98479 0.00001 0.00000 0.00001 0.00001 2.98479 R32 3.56171 0.00000 -0.00001 -0.00001 -0.00001 3.56170 R33 3.55237 0.00002 0.00000 0.00011 0.00010 3.55248 R34 2.99442 0.00000 -0.00002 0.00002 0.00000 2.99443 R35 2.07093 0.00000 0.00000 0.00001 0.00001 2.07094 R36 2.83723 0.00000 0.00000 0.00001 0.00000 2.83724 R37 2.06069 0.00000 -0.00001 0.00001 0.00000 2.06068 R38 2.06622 0.00000 0.00001 -0.00001 0.00000 2.06622 R39 2.53238 0.00001 0.00001 -0.00001 0.00000 2.53238 R40 2.05281 0.00000 -0.00001 0.00002 0.00001 2.05282 R41 2.87605 0.00001 0.00000 0.00003 0.00003 2.87608 R42 2.94772 -0.00001 0.00002 -0.00007 -0.00005 2.94766 R43 2.07293 0.00000 0.00001 -0.00001 0.00000 2.07292 R44 2.05767 0.00000 0.00000 0.00001 0.00001 2.05768 R45 2.05892 0.00000 0.00001 0.00000 0.00000 2.05892 R46 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R47 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 R48 2.06946 0.00000 0.00000 -0.00001 0.00000 2.06946 R49 2.05121 0.00000 0.00001 -0.00002 -0.00001 2.05120 R50 3.46713 0.00000 0.00001 -0.00005 -0.00004 3.46709 R51 2.88031 0.00000 -0.00001 0.00000 0.00000 2.88031 R52 2.06657 0.00000 0.00000 -0.00001 0.00000 2.06657 R53 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R54 3.45409 -0.00001 0.00000 -0.00003 -0.00003 3.45406 R55 2.06746 0.00000 0.00000 -0.00001 0.00000 2.06745 R56 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A1 2.05109 -0.00001 -0.00002 -0.00001 -0.00003 2.05107 A2 1.91964 0.00000 0.00001 -0.00001 0.00000 1.91964 A3 1.85550 0.00000 0.00000 -0.00002 -0.00001 1.85549 A4 1.94436 0.00001 -0.00001 0.00005 0.00004 1.94439 A5 1.81151 0.00000 0.00002 -0.00003 -0.00001 1.81150 A6 1.86764 0.00000 0.00000 0.00001 0.00001 1.86764 A7 1.98515 0.00000 -0.00001 0.00001 0.00000 1.98515 A8 1.94544 -0.00001 -0.00002 0.00001 -0.00001 1.94544 A9 1.86203 0.00000 0.00001 0.00001 0.00002 1.86204 A10 1.79079 0.00000 0.00000 -0.00003 -0.00002 1.79077 A11 1.92428 0.00000 0.00002 -0.00003 0.00000 1.92427 A12 1.95840 0.00000 0.00000 0.00002 0.00002 1.95842 A13 1.99547 0.00001 -0.00005 0.00007 0.00001 1.99548 A14 1.89721 0.00000 0.00000 0.00001 0.00002 1.89723 A15 1.90971 0.00000 0.00004 0.00000 0.00004 1.90975 A16 1.92497 0.00000 0.00003 -0.00006 -0.00002 1.92495 A17 1.87328 -0.00001 -0.00001 -0.00004 -0.00005 1.87324 A18 1.85824 0.00000 -0.00001 0.00002 0.00000 1.85824 A19 1.93058 0.00000 0.00001 -0.00001 0.00000 1.93058 A20 1.91657 0.00000 0.00000 -0.00001 0.00000 1.91656 A21 1.98103 0.00000 -0.00001 0.00002 0.00001 1.98103 A22 1.87585 0.00000 0.00001 -0.00002 -0.00001 1.87584 A23 1.87702 0.00000 0.00000 0.00000 0.00001 1.87703 A24 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A25 1.91429 0.00000 0.00001 -0.00002 -0.00001 1.91429 A26 1.98139 0.00000 0.00000 -0.00001 -0.00001 1.98137 A27 1.92655 0.00000 0.00000 0.00002 0.00002 1.92657 A28 1.87412 0.00000 0.00000 -0.00001 -0.00001 1.87411 A29 1.88255 0.00000 0.00000 -0.00001 0.00000 1.88254 A30 1.88168 0.00000 -0.00001 0.00002 0.00001 1.88169 A31 1.99458 0.00000 -0.00001 0.00003 0.00002 1.99460 A32 1.92905 0.00000 -0.00001 0.00001 -0.00001 1.92904 A33 1.67392 0.00000 -0.00001 -0.00003 -0.00003 1.67389 A34 1.86449 0.00000 0.00001 -0.00004 -0.00003 1.86446 A35 2.03564 0.00001 0.00001 0.00004 0.00006 2.03569 A36 1.96341 0.00000 0.00001 -0.00001 0.00000 1.96341 A37 2.06733 -0.00002 0.00000 -0.00004 -0.00004 2.06729 A38 2.03520 0.00000 -0.00001 0.00001 0.00000 2.03520 A39 2.17271 0.00002 0.00000 0.00002 0.00002 2.17274 A40 1.84158 0.00000 -0.00001 0.00006 0.00006 1.84164 A41 1.94574 0.00000 0.00002 -0.00004 -0.00001 1.94572 A42 1.83019 0.00000 -0.00001 0.00007 0.00006 1.83025 A43 1.92853 0.00000 -0.00001 -0.00003 -0.00004 1.92850 A44 2.02354 0.00000 0.00005 -0.00008 -0.00003 2.02351 A45 1.89212 0.00000 -0.00005 0.00001 -0.00004 1.89208 A46 1.88571 -0.00001 -0.00003 -0.00001 -0.00004 1.88567 A47 1.90652 0.00000 0.00003 -0.00005 -0.00003 1.90649 A48 1.94979 0.00000 -0.00001 0.00005 0.00004 1.94984 A49 1.92400 0.00000 0.00000 0.00000 -0.00001 1.92399 A50 1.93775 0.00000 0.00001 0.00001 0.00002 1.93776 A51 1.86018 0.00000 0.00000 0.00001 0.00002 1.86020 A52 1.94863 0.00000 0.00002 -0.00001 0.00001 1.94864 A53 1.88269 0.00000 -0.00002 0.00001 -0.00001 1.88268 A54 1.96559 0.00000 0.00001 -0.00003 -0.00002 1.96556 A55 1.88852 0.00000 0.00001 0.00002 0.00003 1.88855 A56 1.90395 0.00000 0.00000 0.00002 0.00002 1.90397 A57 1.87123 0.00000 -0.00002 0.00000 -0.00002 1.87121 A58 1.97290 0.00000 -0.00001 0.00003 0.00002 1.97292 A59 1.84733 0.00000 0.00000 0.00000 0.00000 1.84733 A60 1.92258 0.00000 -0.00001 -0.00005 -0.00006 1.92252 A61 2.04191 0.00000 -0.00001 0.00001 0.00000 2.04191 A62 1.81464 0.00000 0.00000 0.00002 0.00002 1.81467 A63 1.86067 0.00000 0.00002 -0.00001 0.00001 1.86068 A64 2.03990 -0.00001 0.00001 -0.00005 -0.00005 2.03986 A65 2.04882 0.00000 -0.00003 0.00000 -0.00002 2.04880 A66 1.76563 0.00000 -0.00001 -0.00005 -0.00006 1.76557 A67 1.92671 0.00001 0.00004 0.00004 0.00007 1.92678 A68 1.79795 0.00000 0.00001 0.00003 0.00004 1.79799 A69 1.84542 0.00000 -0.00002 0.00004 0.00002 1.84545 A70 2.01989 0.00000 -0.00002 0.00000 -0.00002 2.01987 A71 1.87671 0.00000 0.00000 0.00003 0.00003 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0.00024 -0.00010 0.00014 2.99929 D52 -3.08438 0.00000 0.00006 0.00004 0.00010 -3.08428 D53 1.05958 0.00000 0.00008 0.00004 0.00012 1.05970 D54 -1.15327 0.00000 0.00005 0.00006 0.00011 -1.15316 D55 1.13124 0.00000 0.00005 0.00007 0.00012 1.13136 D56 -1.00799 0.00000 0.00006 0.00007 0.00013 -1.00785 D57 3.06235 0.00000 0.00003 0.00009 0.00012 3.06247 D58 -0.97279 0.00000 0.00006 0.00006 0.00012 -0.97267 D59 -3.11202 0.00000 0.00007 0.00006 0.00013 -3.11188 D60 0.95832 0.00000 0.00005 0.00007 0.00012 0.95844 D61 3.13518 0.00000 -0.00015 0.00025 0.00009 3.13528 D62 -0.96830 0.00000 -0.00017 0.00026 0.00009 -0.96821 D63 1.28681 0.00000 -0.00014 0.00028 0.00014 1.28695 D64 1.03884 0.00000 -0.00016 0.00028 0.00012 1.03895 D65 -3.06465 0.00000 -0.00018 0.00030 0.00012 -3.06453 D66 -0.80953 0.00000 -0.00015 0.00031 0.00017 -0.80937 D67 -1.07608 0.00000 -0.00014 0.00024 0.00010 -1.07598 D68 1.10362 0.00000 -0.00016 0.00026 0.00009 1.10371 D69 -2.92445 0.00000 -0.00013 0.00028 0.00014 -2.92431 D70 2.04429 0.00000 -0.00008 0.00005 -0.00003 2.04426 D71 -0.81990 0.00000 -0.00004 -0.00004 -0.00008 -0.81998 D72 -0.06679 0.00000 -0.00006 0.00001 -0.00005 -0.06685 D73 -2.93098 0.00000 -0.00002 -0.00008 -0.00010 -2.93108 D74 -2.22980 -0.00001 -0.00010 0.00004 -0.00006 -2.22986 D75 1.18920 0.00000 -0.00006 -0.00005 -0.00011 1.18909 D76 1.13691 0.00000 -0.00005 -0.00009 -0.00014 1.13677 D77 -0.96852 0.00000 -0.00007 -0.00007 -0.00013 -0.96865 D78 -3.12982 0.00001 -0.00003 0.00000 -0.00003 -3.12985 D79 -1.86701 0.00001 0.00005 -0.00002 0.00003 -1.86698 D80 2.31074 0.00000 0.00003 0.00000 0.00003 2.31077 D81 0.14944 0.00001 0.00007 0.00007 0.00013 0.14957 D82 -0.68478 0.00000 0.00012 -0.00013 -0.00001 -0.68479 D83 -3.03457 -0.00001 0.00009 -0.00013 -0.00004 -3.03461 D84 1.25146 0.00000 0.00013 -0.00014 -0.00002 1.25144 D85 1.35726 0.00000 0.00012 -0.00009 0.00003 1.35730 D86 -0.99252 0.00000 0.00009 -0.00009 0.00000 -0.99252 D87 -2.98968 0.00000 0.00013 -0.00010 0.00002 -2.98965 D88 -2.69069 0.00000 0.00014 -0.00020 -0.00006 -2.69075 D89 1.24271 -0.00001 0.00011 -0.00020 -0.00009 1.24262 D90 -0.75444 0.00000 0.00015 -0.00022 -0.00007 -0.75451 D91 1.05135 0.00000 0.00031 -0.00020 0.00011 1.05146 D92 -1.00007 0.00000 0.00031 -0.00021 0.00011 -0.99997 D93 -3.09666 0.00000 0.00035 -0.00024 0.00010 -3.09656 D94 -0.97152 0.00000 0.00030 -0.00029 0.00001 -0.97151 D95 -3.02295 0.00000 0.00030 -0.00029 0.00000 -3.02294 D96 1.16365 0.00000 0.00033 -0.00032 0.00000 1.16365 D97 3.13156 0.00000 0.00031 -0.00020 0.00011 3.13167 D98 1.08013 0.00000 0.00031 -0.00021 0.00011 1.08023 D99 -1.01646 0.00000 0.00034 -0.00024 0.00010 -1.01636 D100 -1.20373 0.00000 0.00004 0.00005 0.00009 -1.20364 D101 0.86900 0.00000 0.00005 0.00007 0.00012 0.86912 D102 2.93043 0.00000 0.00001 0.00006 0.00008 2.93051 D103 2.99727 0.00000 0.00002 0.00013 0.00015 2.99743 D104 -1.21318 0.00000 0.00004 0.00015 0.00018 -1.21300 D105 0.84825 0.00000 0.00000 0.00013 0.00014 0.84839 D106 0.93998 0.00000 0.00002 0.00011 0.00013 0.94011 D107 3.01272 0.00000 0.00003 0.00013 0.00016 3.01287 D108 -1.20904 0.00000 0.00000 0.00012 0.00011 -1.20893 D109 0.45851 0.00000 -0.00021 -0.00004 -0.00026 0.45825 D110 2.71524 0.00000 -0.00023 -0.00002 -0.00024 2.71499 D111 -1.56296 0.00000 -0.00021 -0.00006 -0.00026 -1.56323 D112 -1.61075 0.00000 -0.00021 -0.00005 -0.00027 -1.61101 D113 0.64598 0.00000 -0.00023 -0.00003 -0.00025 0.64573 D114 2.65097 0.00000 -0.00020 -0.00007 -0.00027 2.65070 D115 2.64219 0.00000 -0.00019 -0.00008 -0.00027 2.64192 D116 -1.38427 0.00000 -0.00020 -0.00005 -0.00025 -1.38452 D117 0.62072 0.00000 -0.00018 -0.00009 -0.00027 0.62045 D118 0.48219 0.00000 0.00014 0.00010 0.00024 0.48243 D119 2.88404 0.00000 0.00014 0.00009 0.00023 2.88427 D120 -1.43545 0.00000 0.00014 0.00016 0.00031 -1.43514 D121 -1.67047 0.00000 0.00014 0.00008 0.00022 -1.67025 D122 0.73138 0.00000 0.00015 0.00007 0.00021 0.73159 D123 2.69508 0.00001 0.00015 0.00014 0.00029 2.69537 D124 2.56697 0.00000 0.00012 0.00007 0.00019 2.56717 D125 -1.31436 0.00000 0.00013 0.00006 0.00019 -1.31417 D126 0.64934 0.00000 0.00013 0.00013 0.00026 0.64960 D127 2.09808 0.00000 0.00005 0.00016 0.00021 2.09829 D128 -1.96942 0.00000 0.00004 0.00020 0.00024 -1.96918 D129 0.05107 0.00000 0.00006 0.00022 0.00027 0.05134 D130 -1.62226 0.00000 -0.00006 -0.00018 -0.00024 -1.62250 D131 2.54221 0.00000 -0.00005 -0.00020 -0.00025 2.54196 D132 0.37425 0.00000 -0.00005 -0.00022 -0.00027 0.37399 D133 -0.14390 0.00000 -0.00009 0.00013 0.00004 -0.14386 D134 1.99297 0.00000 -0.00013 0.00016 0.00002 1.99299 D135 -2.29823 0.00000 -0.00016 0.00021 0.00005 -2.29818 D136 -2.54156 0.00000 -0.00012 0.00017 0.00005 -2.54150 D137 -0.40469 0.00000 -0.00016 0.00020 0.00004 -0.40465 D138 1.58730 0.00000 -0.00018 0.00025 0.00007 1.58737 D139 1.80861 0.00000 -0.00014 0.00010 -0.00004 1.80858 D140 -2.33771 0.00000 -0.00018 0.00013 -0.00005 -2.33775 D141 -0.34572 0.00000 -0.00020 0.00018 -0.00002 -0.34574 D142 1.59890 0.00000 0.00016 -0.00012 0.00003 1.59893 D143 -1.41990 0.00000 0.00012 -0.00015 -0.00004 -1.41994 D144 -0.52180 0.00000 0.00018 -0.00016 0.00002 -0.52178 D145 2.74259 0.00000 0.00014 -0.00020 -0.00006 2.74253 D146 -2.55844 0.00000 0.00019 -0.00015 0.00004 -2.55841 D147 0.70594 0.00000 0.00015 -0.00019 -0.00004 0.70590 D148 -2.69532 -0.00001 -0.00006 -0.00009 -0.00015 -2.69547 D149 0.11012 -0.00001 -0.00011 0.00003 -0.00008 0.11004 D150 0.32186 -0.00001 -0.00002 -0.00006 -0.00008 0.32177 D151 3.12730 0.00000 -0.00006 0.00005 -0.00001 3.12729 D152 0.46215 0.00000 0.00006 0.00001 0.00007 0.46222 D153 -1.61756 0.00000 0.00007 -0.00009 -0.00001 -1.61757 D154 2.58277 0.00000 0.00005 -0.00002 0.00002 2.58279 D155 -2.38881 0.00000 0.00009 -0.00011 -0.00002 -2.38883 D156 1.81467 -0.00001 0.00011 -0.00021 -0.00010 1.81457 D157 -0.26820 0.00000 0.00008 -0.00015 -0.00006 -0.26826 D158 0.11030 0.00000 -0.00005 0.00004 -0.00001 0.11029 D159 2.21566 0.00000 -0.00004 0.00005 0.00000 2.21566 D160 -1.96016 0.00000 -0.00006 0.00007 0.00001 -1.96015 D161 2.17195 0.00000 -0.00006 0.00011 0.00005 2.17200 D162 -2.00588 0.00000 -0.00005 0.00012 0.00007 -2.00581 D163 0.10149 0.00000 -0.00007 0.00014 0.00007 0.10156 D164 -2.01640 0.00000 -0.00004 0.00007 0.00003 -2.01637 D165 0.08896 0.00000 -0.00003 0.00007 0.00004 0.08900 D166 2.19633 0.00000 -0.00005 0.00010 0.00005 2.19637 D167 -0.57563 0.00000 -0.00005 -0.00014 -0.00018 -0.57581 D168 1.53733 0.00000 -0.00005 -0.00014 -0.00018 1.53715 D169 -2.67507 0.00000 -0.00005 -0.00011 -0.00016 -2.67523 D170 0.89891 0.00000 0.00002 0.00001 0.00003 0.89895 D171 2.94393 0.00000 0.00003 0.00002 0.00005 2.94397 D172 -1.20546 0.00000 0.00002 -0.00001 0.00001 -1.20545 D173 -1.21196 0.00000 0.00002 0.00001 0.00003 -1.21192 D174 0.83306 0.00000 0.00002 0.00002 0.00004 0.83310 D175 2.96686 0.00000 0.00001 -0.00001 0.00000 2.96686 D176 2.94805 0.00000 0.00003 -0.00002 0.00002 2.94807 D177 -1.29012 0.00000 0.00004 -0.00001 0.00003 -1.29009 D178 0.84368 0.00000 0.00003 -0.00004 -0.00001 0.84367 D179 -0.78295 0.00000 0.00002 0.00014 0.00016 -0.78279 D180 -2.87957 0.00000 0.00002 0.00015 0.00017 -2.87941 D181 1.32814 0.00000 0.00003 0.00014 0.00017 1.32831 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001453 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.575529D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2268 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5672 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5393 -DE/DX = 0.0 ! ! R4 R(2,25) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0961 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5716 -DE/DX = 0.0 ! ! R7 R(3,18) 1.5483 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0966 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5869 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5291 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0937 -DE/DX = 0.0 ! ! R12 R(4,29) 1.094 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5322 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0952 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0954 -DE/DX = 0.0 ! ! R16 R(5,32) 1.0893 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5488 -DE/DX = 0.0 ! ! R18 R(6,33) 1.0948 -DE/DX = 0.0 ! ! R19 R(6,34) 1.0911 -DE/DX = 0.0 ! ! R20 R(6,35) 1.0958 -DE/DX = 0.0 ! ! R21 R(7,16) 1.5255 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5462 -DE/DX = 0.0 ! ! R23 R(9,13) 1.5894 -DE/DX = 0.0 ! ! R24 R(9,20) 1.5424 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5235 -DE/DX = 0.0 ! ! R26 R(10,36) 1.0956 -DE/DX = 0.0 ! ! R27 R(10,37) 1.0973 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5439 -DE/DX = 0.0 ! ! R29 R(11,38) 1.0949 -DE/DX = 0.0 ! ! R30 R(11,39) 1.0936 -DE/DX = 0.0 ! ! R31 R(12,13) 1.5795 -DE/DX = 0.0 ! ! R32 R(12,21) 1.8848 -DE/DX = 0.0 ! ! R33 R(12,24) 1.8798 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5846 -DE/DX = 0.0 ! ! R35 R(13,19) 1.0959 -DE/DX = 0.0 ! ! R36 R(14,15) 1.5014 -DE/DX = 0.0 ! ! R37 R(14,40) 1.0905 -DE/DX = 0.0 ! ! R38 R(14,41) 1.0934 -DE/DX = 0.0 ! ! R39 R(15,16) 1.3401 -DE/DX = 0.0 ! ! R40 R(15,42) 1.0863 -DE/DX = 0.0 ! ! R41 R(16,17) 1.5219 -DE/DX = 0.0 ! ! R42 R(17,18) 1.5599 -DE/DX = 0.0 ! ! R43 R(17,43) 1.0969 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0889 -DE/DX = 0.0 ! ! R45 R(18,45) 1.0895 -DE/DX = 0.0 ! ! R46 R(18,46) 1.0929 -DE/DX = 0.0 ! ! R47 R(20,47) 1.094 -DE/DX = 0.0 ! ! R48 R(20,48) 1.0951 -DE/DX = 0.0 ! ! R49 R(20,49) 1.0855 -DE/DX = 0.0 ! ! R50 R(21,22) 1.8347 -DE/DX = 0.0 ! ! R51 R(22,23) 1.5242 -DE/DX = 0.0 ! ! R52 R(22,50) 1.0936 -DE/DX = 0.0 ! ! R53 R(22,51) 1.0944 -DE/DX = 0.0 ! ! R54 R(23,24) 1.8278 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0941 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0937 -DE/DX = 0.0 ! ! A1 A(3,2,8) 117.519 -DE/DX = 0.0 ! ! A2 A(3,2,25) 109.9874 -DE/DX = 0.0 ! ! A3 A(3,2,26) 106.3124 -DE/DX = 0.0 ! ! A4 A(8,2,25) 111.4034 -DE/DX = 0.0 ! ! A5 A(8,2,26) 103.7917 -DE/DX = 0.0 ! ! A6 A(25,2,26) 107.0078 -DE/DX = 0.0 ! ! A7 A(2,3,7) 113.7409 -DE/DX = 0.0 ! ! A8 A(2,3,18) 111.4658 -DE/DX = 0.0 ! ! A9 A(2,3,27) 106.6863 -DE/DX = 0.0 ! ! A10 A(7,3,18) 102.6047 -DE/DX = 0.0 ! ! A11 A(7,3,27) 110.2529 -DE/DX = 0.0 ! ! A12 A(18,3,27) 112.2081 -DE/DX = 0.0 ! ! A13 A(9,4,10) 114.3319 -DE/DX = 0.0 ! ! A14 A(9,4,28) 108.7021 -DE/DX = 0.0 ! ! A15 A(9,4,29) 109.4185 -DE/DX = 0.0 ! ! A16 A(10,4,28) 110.2926 -DE/DX = 0.0 ! ! A17 A(10,4,29) 107.3312 -DE/DX = 0.0 ! ! A18 A(28,4,29) 106.4695 -DE/DX = 0.0 ! ! A19 A(7,5,30) 110.6139 -DE/DX = 0.0 ! ! A20 A(7,5,31) 109.8113 -DE/DX = 0.0 ! ! A21 A(7,5,32) 113.5044 -DE/DX = 0.0 ! ! A22 A(30,5,31) 107.4784 -DE/DX = 0.0 ! ! A23 A(30,5,32) 107.5455 -DE/DX = 0.0 ! ! A24 A(31,5,32) 107.6611 -DE/DX = 0.0 ! ! A25 A(7,6,33) 109.6809 -DE/DX = 0.0 ! ! A26 A(7,6,34) 113.525 -DE/DX = 0.0 ! ! A27 A(7,6,35) 110.3833 -DE/DX = 0.0 ! ! A28 A(33,6,34) 107.3791 -DE/DX = 0.0 ! ! A29 A(33,6,35) 107.862 -DE/DX = 0.0 ! ! A30 A(34,6,35) 107.8121 -DE/DX = 0.0 ! ! A31 A(3,7,5) 114.2811 -DE/DX = 0.0 ! ! A32 A(3,7,6) 110.5264 -DE/DX = 0.0 ! ! A33 A(3,7,16) 95.9085 -DE/DX = 0.0 ! ! A34 A(5,7,6) 106.8273 -DE/DX = 0.0 ! ! A35 A(5,7,16) 116.6333 -DE/DX = 0.0 ! ! A36 A(6,7,16) 112.4953 -DE/DX = 0.0 ! ! A37 A(1,8,2) 118.449 -DE/DX = 0.0 ! ! A38 A(1,8,9) 116.6084 -DE/DX = 0.0 ! ! A39 A(2,8,9) 124.4872 -DE/DX = 0.0 ! ! A40 A(4,9,8) 105.5146 -DE/DX = 0.0 ! ! A41 A(4,9,13) 111.4824 -DE/DX = 0.0 ! ! A42 A(4,9,20) 104.8621 -DE/DX = 0.0 ! ! A43 A(8,9,13) 110.4968 -DE/DX = 0.0 ! ! A44 A(8,9,20) 115.9402 -DE/DX = 0.0 ! ! A45 A(13,9,20) 108.4103 -DE/DX = 0.0 ! ! A46 A(4,10,11) 108.0435 -DE/DX = 0.0 ! ! A47 A(4,10,36) 109.2354 -DE/DX = 0.0 ! ! A48 A(4,10,37) 111.7149 -DE/DX = 0.0 ! ! A49 A(11,10,36) 110.2373 -DE/DX = 0.0 ! ! A50 A(11,10,37) 111.0248 -DE/DX = 0.0 ! ! A51 A(36,10,37) 106.5805 -DE/DX = 0.0 ! ! A52 A(10,11,12) 111.6484 -DE/DX = 0.0 ! ! A53 A(10,11,38) 107.8701 -DE/DX = 0.0 ! ! A54 A(10,11,39) 112.6197 -DE/DX = 0.0 ! ! A55 A(12,11,38) 108.2044 -DE/DX = 0.0 ! ! A56 A(12,11,39) 109.0884 -DE/DX = 0.0 ! ! A57 A(38,11,39) 107.2135 -DE/DX = 0.0 ! ! A58 A(11,12,13) 113.0388 -DE/DX = 0.0 ! ! A59 A(11,12,21) 105.8442 -DE/DX = 0.0 ! ! A60 A(11,12,24) 110.1555 -DE/DX = 0.0 ! ! A61 A(13,12,21) 116.993 -DE/DX = 0.0 ! ! A62 A(13,12,24) 103.9713 -DE/DX = 0.0 ! ! A63 A(21,12,24) 106.6087 -DE/DX = 0.0 ! ! A64 A(9,13,12) 116.8779 -DE/DX = 0.0 ! ! A65 A(9,13,14) 117.389 -DE/DX = 0.0 ! ! A66 A(9,13,19) 101.1632 -DE/DX = 0.0 ! ! A67 A(12,13,14) 110.3921 -DE/DX = 0.0 ! ! A68 A(12,13,19) 103.0149 -DE/DX = 0.0 ! ! A69 A(14,13,19) 105.735 -DE/DX = 0.0 ! ! A70 A(13,14,15) 115.7312 -DE/DX = 0.0 ! ! A71 A(13,14,40) 107.5276 -DE/DX = 0.0 ! ! A72 A(13,14,41) 107.165 -DE/DX = 0.0 ! ! A73 A(15,14,40) 109.2662 -DE/DX = 0.0 ! ! A74 A(15,14,41) 110.2495 -DE/DX = 0.0 ! ! A75 A(40,14,41) 106.4762 -DE/DX = 0.0 ! ! A76 A(14,15,16) 126.0705 -DE/DX = 0.0 ! ! A77 A(14,15,42) 116.0457 -DE/DX = 0.0 ! ! A78 A(16,15,42) 117.53 -DE/DX = 0.0 ! ! A79 A(7,16,15) 123.7017 -DE/DX = 0.0 ! ! A80 A(7,16,17) 106.7332 -DE/DX = 0.0 ! ! A81 A(15,16,17) 127.3365 -DE/DX = 0.0 ! ! A82 A(16,17,18) 103.946 -DE/DX = 0.0 ! ! A83 A(16,17,43) 109.7957 -DE/DX = 0.0 ! ! A84 A(16,17,44) 112.5885 -DE/DX = 0.0 ! ! A85 A(18,17,43) 111.3029 -DE/DX = 0.0 ! ! A86 A(18,17,44) 112.0647 -DE/DX = 0.0 ! ! A87 A(43,17,44) 107.1919 -DE/DX = 0.0 ! ! A88 A(3,18,17) 103.7286 -DE/DX = 0.0 ! ! A89 A(3,18,45) 111.8728 -DE/DX = 0.0 ! ! A90 A(3,18,46) 110.2095 -DE/DX = 0.0 ! ! A91 A(17,18,45) 111.6352 -DE/DX = 0.0 ! ! A92 A(17,18,46) 111.5906 -DE/DX = 0.0 ! ! A93 A(45,18,46) 107.8284 -DE/DX = 0.0 ! ! A94 A(9,20,47) 110.808 -DE/DX = 0.0 ! ! A95 A(9,20,48) 108.9349 -DE/DX = 0.0 ! ! A96 A(9,20,49) 113.9746 -DE/DX = 0.0 ! ! A97 A(47,20,48) 107.069 -DE/DX = 0.0 ! ! A98 A(47,20,49) 108.211 -DE/DX = 0.0 ! ! A99 A(48,20,49) 107.5736 -DE/DX = 0.0 ! ! A100 A(12,21,22) 98.4543 -DE/DX = 0.0 ! ! A101 A(21,22,23) 107.8364 -DE/DX = 0.0 ! ! A102 A(21,22,50) 110.4784 -DE/DX = 0.0 ! ! A103 A(21,22,51) 107.1209 -DE/DX = 0.0 ! ! A104 A(23,22,50) 110.6703 -DE/DX = 0.0 ! ! A105 A(23,22,51) 111.6338 -DE/DX = 0.0 ! ! A106 A(50,22,51) 109.0396 -DE/DX = 0.0 ! ! A107 A(22,23,24) 106.5866 -DE/DX = 0.0 ! ! A108 A(22,23,52) 111.9338 -DE/DX = 0.0 ! ! A109 A(22,23,53) 111.1755 -DE/DX = 0.0 ! ! A110 A(24,23,52) 107.4175 -DE/DX = 0.0 ! ! A111 A(24,23,53) 110.5742 -DE/DX = 0.0 ! ! A112 A(52,23,53) 109.0707 -DE/DX = 0.0 ! ! A113 A(12,24,23) 96.8329 -DE/DX = 0.0 ! ! D1 D(8,2,3,7) 76.7868 -DE/DX = 0.0 ! ! D2 D(8,2,3,18) -38.6246 -DE/DX = 0.0 ! ! D3 D(8,2,3,27) -161.4353 -DE/DX = 0.0 ! ! D4 D(25,2,3,7) -52.0686 -DE/DX = 0.0 ! ! D5 D(25,2,3,18) -167.4799 -DE/DX = 0.0 ! ! D6 D(25,2,3,27) 69.7093 -DE/DX = 0.0 ! ! D7 D(26,2,3,7) -167.5837 -DE/DX = 0.0 ! ! D8 D(26,2,3,18) 77.005 -DE/DX = 0.0 ! ! D9 D(26,2,3,27) -45.8057 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 67.2977 -DE/DX = 0.0 ! ! D11 D(3,2,8,9) -120.7242 -DE/DX = 0.0 ! ! D12 D(25,2,8,1) -164.519 -DE/DX = 0.0 ! ! D13 D(25,2,8,9) 7.4591 -DE/DX = 0.0 ! ! D14 D(26,2,8,1) -49.7027 -DE/DX = 0.0 ! ! D15 D(26,2,8,9) 122.2754 -DE/DX = 0.0 ! ! D16 D(2,3,7,5) 51.9902 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) 172.522 -DE/DX = 0.0 ! ! D18 D(2,3,7,16) -70.768 -DE/DX = 0.0 ! ! D19 D(18,3,7,5) 172.5209 -DE/DX = 0.0 ! ! D20 D(18,3,7,6) -66.9474 -DE/DX = 0.0 ! ! D21 D(18,3,7,16) 49.7626 -DE/DX = 0.0 ! ! D22 D(27,3,7,5) -67.7871 -DE/DX = 0.0 ! ! D23 D(27,3,7,6) 52.7446 -DE/DX = 0.0 ! ! D24 D(27,3,7,16) 169.4546 -DE/DX = 0.0 ! ! D25 D(2,3,18,17) 86.5415 -DE/DX = 0.0 ! ! D26 D(2,3,18,45) -33.9263 -DE/DX = 0.0 ! ! D27 D(2,3,18,46) -153.8826 -DE/DX = 0.0 ! ! D28 D(7,3,18,17) -35.5465 -DE/DX = 0.0 ! ! D29 D(7,3,18,45) -156.0143 -DE/DX = 0.0 ! ! D30 D(7,3,18,46) 84.0294 -DE/DX = 0.0 ! ! D31 D(27,3,18,17) -153.8686 -DE/DX = 0.0 ! ! D32 D(27,3,18,45) 85.6636 -DE/DX = 0.0 ! ! D33 D(27,3,18,46) -34.2927 -DE/DX = 0.0 ! ! D34 D(10,4,9,8) -123.0328 -DE/DX = 0.0 ! ! D35 D(10,4,9,13) -3.0475 -DE/DX = 0.0 ! ! D36 D(10,4,9,20) 114.055 -DE/DX = 0.0 ! ! D37 D(28,4,9,8) 113.2622 -DE/DX = 0.0 ! ! D38 D(28,4,9,13) -126.7525 -DE/DX = 0.0 ! ! D39 D(28,4,9,20) -9.65 -DE/DX = 0.0 ! ! D40 D(29,4,9,8) -2.6311 -DE/DX = 0.0 ! ! D41 D(29,4,9,13) 117.3542 -DE/DX = 0.0 ! ! D42 D(29,4,9,20) -125.5433 -DE/DX = 0.0 ! ! D43 D(9,4,10,11) 55.7992 -DE/DX = 0.0 ! ! D44 D(9,4,10,36) 175.7316 -DE/DX = 0.0 ! ! D45 D(9,4,10,37) -66.6046 -DE/DX = 0.0 ! ! D46 D(28,4,10,11) 178.6461 -DE/DX = 0.0 ! ! D47 D(28,4,10,36) -61.4215 -DE/DX = 0.0 ! ! D48 D(28,4,10,37) 56.2422 -DE/DX = 0.0 ! ! D49 D(29,4,10,11) -65.7574 -DE/DX = 0.0 ! ! D50 D(29,4,10,36) 54.175 -DE/DX = 0.0 ! ! D51 D(29,4,10,37) 171.8388 -DE/DX = 0.0 ! ! D52 D(30,5,7,3) -176.7219 -DE/DX = 0.0 ! ! D53 D(30,5,7,6) 60.7094 -DE/DX = 0.0 ! ! D54 D(30,5,7,16) -66.0774 -DE/DX = 0.0 ! ! D55 D(31,5,7,3) 64.8154 -DE/DX = 0.0 ! ! D56 D(31,5,7,6) -57.7533 -DE/DX = 0.0 ! ! D57 D(31,5,7,16) 175.4599 -DE/DX = 0.0 ! ! D58 D(32,5,7,3) -55.7367 -DE/DX = 0.0 ! ! D59 D(32,5,7,6) -178.3054 -DE/DX = 0.0 ! ! D60 D(32,5,7,16) 54.9078 -DE/DX = 0.0 ! ! D61 D(33,6,7,3) 179.6326 -DE/DX = 0.0 ! ! D62 D(33,6,7,5) -55.4797 -DE/DX = 0.0 ! ! D63 D(33,6,7,16) 73.7289 -DE/DX = 0.0 ! ! D64 D(34,6,7,3) 59.5209 -DE/DX = 0.0 ! ! D65 D(34,6,7,5) -175.5915 -DE/DX = 0.0 ! ! D66 D(34,6,7,16) -46.3828 -DE/DX = 0.0 ! ! D67 D(35,6,7,3) -61.6549 -DE/DX = 0.0 ! ! D68 D(35,6,7,5) 63.2328 -DE/DX = 0.0 ! ! D69 D(35,6,7,16) -167.5586 -DE/DX = 0.0 ! ! D70 D(3,7,16,15) 117.1291 -DE/DX = 0.0 ! ! D71 D(3,7,16,17) -46.9767 -DE/DX = 0.0 ! ! D72 D(5,7,16,15) -3.827 -DE/DX = 0.0 ! ! D73 D(5,7,16,17) -167.9328 -DE/DX = 0.0 ! ! D74 D(6,7,16,15) -127.7582 -DE/DX = 0.0 ! ! D75 D(6,7,16,17) 68.136 -DE/DX = 0.0 ! ! D76 D(1,8,9,4) 65.1402 -DE/DX = 0.0 ! ! D77 D(1,8,9,13) -55.492 -DE/DX = 0.0 ! ! D78 D(1,8,9,20) -179.3255 -DE/DX = 0.0 ! ! D79 D(2,8,9,4) -106.972 -DE/DX = 0.0 ! ! D80 D(2,8,9,13) 132.3958 -DE/DX = 0.0 ! ! D81 D(2,8,9,20) 8.5623 -DE/DX = 0.0 ! ! D82 D(4,9,13,12) -39.2352 -DE/DX = 0.0 ! ! D83 D(4,9,13,14) -173.8681 -DE/DX = 0.0 ! ! D84 D(4,9,13,19) 71.7034 -DE/DX = 0.0 ! ! D85 D(8,9,13,12) 77.7655 -DE/DX = 0.0 ! ! D86 D(8,9,13,14) -56.8674 -DE/DX = 0.0 ! ! D87 D(8,9,13,19) -171.2959 -DE/DX = 0.0 ! ! D88 D(20,9,13,12) -154.1651 -DE/DX = 0.0 ! ! D89 D(20,9,13,14) 71.2021 -DE/DX = 0.0 ! ! D90 D(20,9,13,19) -43.2265 -DE/DX = 0.0 ! ! D91 D(4,9,20,47) 60.238 -DE/DX = 0.0 ! ! D92 D(4,9,20,48) -57.3 -DE/DX = 0.0 ! ! D93 D(4,9,20,49) -177.4257 -DE/DX = 0.0 ! ! D94 D(8,9,20,47) -55.6641 -DE/DX = 0.0 ! ! D95 D(8,9,20,48) -173.2022 -DE/DX = 0.0 ! ! D96 D(8,9,20,49) 66.6721 -DE/DX = 0.0 ! ! D97 D(13,9,20,47) 179.4249 -DE/DX = 0.0 ! ! D98 D(13,9,20,48) 61.8868 -DE/DX = 0.0 ! ! D99 D(13,9,20,49) -58.2389 -DE/DX = 0.0 ! ! D100 D(4,10,11,12) -68.9687 -DE/DX = 0.0 ! ! D101 D(4,10,11,38) 49.79 -DE/DX = 0.0 ! ! D102 D(4,10,11,39) 167.9013 -DE/DX = 0.0 ! ! D103 D(36,10,11,12) 171.7312 -DE/DX = 0.0 ! ! D104 D(36,10,11,38) -69.5101 -DE/DX = 0.0 ! ! D105 D(36,10,11,39) 48.6012 -DE/DX = 0.0 ! ! D106 D(37,10,11,12) 53.8571 -DE/DX = 0.0 ! ! D107 D(37,10,11,38) 172.6159 -DE/DX = 0.0 ! ! D108 D(37,10,11,39) -69.2729 -DE/DX = 0.0 ! ! D109 D(10,11,12,13) 26.2705 -DE/DX = 0.0 ! ! D110 D(10,11,12,21) 155.5716 -DE/DX = 0.0 ! ! D111 D(10,11,12,24) -89.5512 -DE/DX = 0.0 ! ! D112 D(38,11,12,13) -92.289 -DE/DX = 0.0 ! ! D113 D(38,11,12,21) 37.0121 -DE/DX = 0.0 ! ! D114 D(38,11,12,24) 151.8892 -DE/DX = 0.0 ! ! D115 D(39,11,12,13) 151.3862 -DE/DX = 0.0 ! ! D116 D(39,11,12,21) -79.3127 -DE/DX = 0.0 ! ! D117 D(39,11,12,24) 35.5644 -DE/DX = 0.0 ! ! D118 D(11,12,13,9) 27.6274 -DE/DX = 0.0 ! ! D119 D(11,12,13,14) 165.2432 -DE/DX = 0.0 ! ! D120 D(11,12,13,19) -82.2451 -DE/DX = 0.0 ! ! D121 D(21,12,13,9) -95.711 -DE/DX = 0.0 ! ! D122 D(21,12,13,14) 41.9048 -DE/DX = 0.0 ! ! D123 D(21,12,13,19) 154.4166 -DE/DX = 0.0 ! ! D124 D(24,12,13,9) 147.0768 -DE/DX = 0.0 ! ! D125 D(24,12,13,14) -75.3074 -DE/DX = 0.0 ! ! D126 D(24,12,13,19) 37.2043 -DE/DX = 0.0 ! ! D127 D(11,12,21,22) 120.2113 -DE/DX = 0.0 ! ! D128 D(13,12,21,22) -112.8394 -DE/DX = 0.0 ! ! D129 D(24,12,21,22) 2.9259 -DE/DX = 0.0 ! ! D130 D(11,12,24,23) -92.9488 -DE/DX = 0.0 ! ! D131 D(13,12,24,23) 145.6577 -DE/DX = 0.0 ! ! D132 D(21,12,24,23) 21.4432 -DE/DX = 0.0 ! ! D133 D(9,13,14,15) -8.2447 -DE/DX = 0.0 ! ! D134 D(9,13,14,40) 114.1888 -DE/DX = 0.0 ! ! D135 D(9,13,14,41) -131.6789 -DE/DX = 0.0 ! ! D136 D(12,13,14,15) -145.6205 -DE/DX = 0.0 ! ! D137 D(12,13,14,40) -23.187 -DE/DX = 0.0 ! ! D138 D(12,13,14,41) 90.9453 -DE/DX = 0.0 ! ! D139 D(19,13,14,15) 103.6258 -DE/DX = 0.0 ! ! D140 D(19,13,14,40) -133.9407 -DE/DX = 0.0 ! ! D141 D(19,13,14,41) -19.8084 -DE/DX = 0.0 ! ! D142 D(13,14,15,16) 91.6101 -DE/DX = 0.0 ! ! D143 D(13,14,15,42) -81.3544 -DE/DX = 0.0 ! ! D144 D(40,14,15,16) -29.8969 -DE/DX = 0.0 ! ! D145 D(40,14,15,42) 157.1386 -DE/DX = 0.0 ! ! D146 D(41,14,15,16) -146.5881 -DE/DX = 0.0 ! ! D147 D(41,14,15,42) 40.4474 -DE/DX = 0.0 ! ! D148 D(14,15,16,7) -154.4303 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 6.3096 -DE/DX = 0.0 ! ! D150 D(42,15,16,7) 18.4411 -DE/DX = 0.0 ! ! D151 D(42,15,16,17) 179.181 -DE/DX = 0.0 ! ! D152 D(7,16,17,18) 26.4792 -DE/DX = 0.0 ! ! D153 D(7,16,17,43) -92.6791 -DE/DX = 0.0 ! ! D154 D(7,16,17,44) 147.9816 -DE/DX = 0.0 ! ! D155 D(15,16,17,18) -136.869 -DE/DX = 0.0 ! ! D156 D(15,16,17,43) 103.9727 -DE/DX = 0.0 ! ! D157 D(15,16,17,44) -15.3666 -DE/DX = 0.0 ! ! D158 D(16,17,18,3) 6.3195 -DE/DX = 0.0 ! ! D159 D(16,17,18,45) 126.9479 -DE/DX = 0.0 ! ! D160 D(16,17,18,46) -112.3089 -DE/DX = 0.0 ! ! D161 D(43,17,18,3) 124.4433 -DE/DX = 0.0 ! ! D162 D(43,17,18,45) -114.9282 -DE/DX = 0.0 ! ! D163 D(43,17,18,46) 5.8149 -DE/DX = 0.0 ! ! D164 D(44,17,18,3) -115.5314 -DE/DX = 0.0 ! ! D165 D(44,17,18,45) 5.097 -DE/DX = 0.0 ! ! D166 D(44,17,18,46) 125.8402 -DE/DX = 0.0 ! ! D167 D(12,21,22,23) -32.9811 -DE/DX = 0.0 ! ! D168 D(12,21,22,50) 88.0826 -DE/DX = 0.0 ! ! D169 D(12,21,22,51) -153.2702 -DE/DX = 0.0 ! ! D170 D(21,22,23,24) 51.5039 -DE/DX = 0.0 ! ! D171 D(21,22,23,52) 168.6746 -DE/DX = 0.0 ! ! D172 D(21,22,23,53) -69.0677 -DE/DX = 0.0 ! ! D173 D(50,22,23,24) -69.4399 -DE/DX = 0.0 ! ! D174 D(50,22,23,52) 47.7308 -DE/DX = 0.0 ! ! D175 D(50,22,23,53) 169.9885 -DE/DX = 0.0 ! ! D176 D(51,22,23,24) 168.9107 -DE/DX = 0.0 ! ! D177 D(51,22,23,52) -73.9186 -DE/DX = 0.0 ! ! D178 D(51,22,23,53) 48.3391 -DE/DX = 0.0 ! ! D179 D(22,23,24,12) -44.8599 -DE/DX = 0.0 ! ! D180 D(52,23,24,12) -164.9874 -DE/DX = 0.0 ! ! D181 D(53,23,24,12) 76.0969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.351519 0.442302 1.839175 2 6 0 2.440490 1.279805 1.059196 3 6 0 3.370097 0.021383 0.967863 4 6 0 -0.818421 2.807268 0.606285 5 6 0 4.007724 0.548456 -1.504706 6 6 0 4.635824 -1.634883 -0.525478 7 6 0 3.564912 -0.516433 -0.495900 8 6 0 0.922572 1.052807 0.941335 9 6 0 0.023603 1.690360 -0.143145 10 6 0 -2.333634 2.643304 0.482249 11 6 0 -2.700399 1.252304 0.983961 12 6 0 -2.187111 0.149986 0.032579 13 6 0 -0.919888 0.592716 -0.799825 14 6 0 -0.222376 -0.669299 -1.456858 15 6 0 1.274040 -0.606184 -1.561517 16 6 0 2.148362 -1.060376 -0.653180 17 6 0 1.839941 -1.851350 0.609966 18 6 0 2.748755 -1.196000 1.695208 19 1 0 -1.355936 1.157801 -1.631396 20 6 0 0.758202 2.440304 -1.273130 21 16 0 -2.017878 -1.402588 1.087687 22 6 0 -3.180430 -2.482641 0.166725 23 6 0 -4.294685 -1.603103 -0.388270 24 16 0 -3.480915 -0.229034 -1.277456 25 1 0 2.782914 2.046987 0.365223 26 1 0 2.566645 1.682992 2.070583 27 1 0 4.336420 0.311906 1.397300 28 1 0 -0.511144 3.788100 0.232347 29 1 0 -0.575168 2.791801 1.672783 30 1 0 4.068797 0.123402 -2.512260 31 1 0 5.005341 0.916718 -1.241958 32 1 0 3.339764 1.407739 -1.550721 33 1 0 4.755652 -2.003656 -1.549356 34 1 0 4.387945 -2.491927 0.102698 35 1 0 5.604392 -1.244760 -0.193242 36 1 0 -2.830369 3.408306 1.089239 37 1 0 -2.674969 2.792201 -0.549960 38 1 0 -2.224455 1.110791 1.959804 39 1 0 -3.777243 1.127498 1.127956 40 1 0 -0.505455 -1.543667 -0.869944 41 1 0 -0.665664 -0.803839 -2.447267 42 1 0 1.670086 -0.043670 -2.402216 43 1 0 2.097096 -2.907030 0.459308 44 1 0 0.786065 -1.812325 0.881017 45 1 0 2.175259 -0.895885 2.571628 46 1 0 3.534773 -1.878879 2.027401 47 1 0 1.413290 3.214878 -0.863643 48 1 0 0.018821 2.945070 -1.903843 49 1 0 1.352628 1.797851 -1.915092 50 1 0 -2.660049 -3.002844 -0.642295 51 1 0 -3.565168 -3.221210 0.876727 52 1 0 -4.916216 -2.138888 -1.111858 53 1 0 -4.930990 -1.218490 0.413789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4230270 0.1775016 0.1584720 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.87342 -88.87001 -19.13284 -10.27209 -10.25372 Alpha occ. eigenvalues -- -10.22110 -10.21783 -10.20882 -10.20757 -10.19557 Alpha occ. eigenvalues -- -10.19299 -10.18747 -10.18334 -10.18189 -10.18095 Alpha occ. eigenvalues -- -10.18027 -10.17944 -10.17457 -10.17445 -10.17090 Alpha occ. eigenvalues -- -10.17028 -10.17010 -10.16987 -7.93464 -7.93031 Alpha occ. eigenvalues -- -5.89971 -5.89627 -5.89545 -5.89193 -5.88922 Alpha occ. eigenvalues -- -5.88493 -1.03442 -0.86236 -0.85563 -0.82436 Alpha occ. eigenvalues -- -0.78411 -0.77628 -0.75642 -0.74996 -0.72797 Alpha occ. eigenvalues -- -0.72554 -0.69858 -0.67502 -0.66810 -0.65352 Alpha occ. eigenvalues -- -0.64220 -0.62163 -0.59519 -0.58488 -0.57945 Alpha occ. eigenvalues -- -0.55145 -0.52505 -0.49804 -0.49127 -0.48925 Alpha occ. eigenvalues -- -0.47580 -0.47116 -0.46774 -0.45862 -0.45241 Alpha occ. eigenvalues -- -0.44681 -0.43822 -0.43296 -0.41973 -0.41316 Alpha occ. eigenvalues -- -0.41171 -0.40889 -0.39547 -0.39084 -0.38655 Alpha occ. eigenvalues -- -0.38456 -0.38137 -0.37987 -0.37292 -0.36658 Alpha occ. eigenvalues -- -0.36154 -0.35870 -0.35775 -0.35237 -0.34412 Alpha occ. eigenvalues -- -0.33842 -0.33291 -0.32610 -0.32241 -0.31706 Alpha occ. eigenvalues -- -0.31443 -0.30778 -0.30053 -0.29931 -0.29060 Alpha occ. eigenvalues -- -0.28615 -0.23856 -0.23288 -0.22476 -0.22172 Alpha virt. eigenvalues -- -0.01966 0.00446 0.01972 0.04283 0.06921 Alpha virt. eigenvalues -- 0.07937 0.08075 0.09593 0.10452 0.10844 Alpha virt. eigenvalues -- 0.11730 0.12034 0.12305 0.12573 0.13400 Alpha virt. eigenvalues -- 0.13727 0.14187 0.14423 0.14595 0.15418 Alpha virt. eigenvalues -- 0.16005 0.16788 0.16922 0.17194 0.17473 Alpha virt. eigenvalues -- 0.17890 0.18129 0.19104 0.19403 0.19715 Alpha virt. eigenvalues -- 0.19965 0.20555 0.20755 0.21428 0.21718 Alpha virt. eigenvalues -- 0.22050 0.22237 0.22673 0.22852 0.23630 Alpha virt. eigenvalues -- 0.23968 0.24328 0.24645 0.25496 0.25949 Alpha virt. eigenvalues -- 0.27152 0.27737 0.28223 0.28827 0.28973 Alpha virt. eigenvalues -- 0.31083 0.31848 0.32257 0.33759 0.35645 Alpha virt. eigenvalues -- 0.36283 0.36826 0.38454 0.38723 0.40459 Alpha virt. eigenvalues -- 0.41193 0.42386 0.42913 0.44956 0.46011 Alpha virt. eigenvalues -- 0.46873 0.49252 0.49689 0.50789 0.51494 Alpha virt. eigenvalues -- 0.51782 0.52998 0.54127 0.54853 0.55473 Alpha virt. eigenvalues -- 0.55850 0.56612 0.57164 0.57716 0.57974 Alpha virt. eigenvalues -- 0.58988 0.59665 0.60035 0.60900 0.61423 Alpha virt. eigenvalues -- 0.62294 0.63113 0.63895 0.64663 0.65006 Alpha virt. eigenvalues -- 0.65352 0.65597 0.66603 0.67705 0.67979 Alpha virt. eigenvalues -- 0.68581 0.69163 0.69994 0.70961 0.71897 Alpha virt. eigenvalues -- 0.72597 0.72822 0.73955 0.74659 0.75799 Alpha virt. eigenvalues -- 0.76511 0.77450 0.78808 0.79960 0.80566 Alpha virt. eigenvalues -- 0.81036 0.81952 0.82392 0.82648 0.83200 Alpha virt. eigenvalues -- 0.83616 0.83920 0.84929 0.85226 0.85601 Alpha virt. eigenvalues -- 0.85812 0.86182 0.87225 0.87324 0.87523 Alpha virt. eigenvalues -- 0.87852 0.88781 0.89040 0.89606 0.89918 Alpha virt. eigenvalues -- 0.90412 0.90858 0.91069 0.91702 0.92036 Alpha virt. eigenvalues -- 0.92920 0.93008 0.93344 0.94084 0.95084 Alpha virt. eigenvalues -- 0.95256 0.95719 0.96883 0.97248 0.97585 Alpha virt. eigenvalues -- 0.98340 0.98591 0.98828 0.99549 1.00020 Alpha virt. eigenvalues -- 1.01060 1.01774 1.03419 1.03647 1.05775 Alpha virt. eigenvalues -- 1.06843 1.07111 1.08275 1.08800 1.10444 Alpha virt. eigenvalues -- 1.11381 1.12220 1.13920 1.16386 1.16832 Alpha virt. eigenvalues -- 1.17388 1.18261 1.20409 1.22587 1.23803 Alpha virt. eigenvalues -- 1.25854 1.27520 1.28518 1.30625 1.31963 Alpha virt. eigenvalues -- 1.35636 1.37283 1.39167 1.40930 1.42724 Alpha virt. eigenvalues -- 1.43426 1.44327 1.44605 1.45894 1.46987 Alpha virt. eigenvalues -- 1.47877 1.49313 1.51504 1.52046 1.54525 Alpha virt. eigenvalues -- 1.54972 1.56181 1.58342 1.60282 1.61019 Alpha virt. eigenvalues -- 1.62663 1.63869 1.64609 1.64700 1.67676 Alpha virt. eigenvalues -- 1.69178 1.69784 1.71146 1.71816 1.73031 Alpha virt. eigenvalues -- 1.73940 1.75167 1.75843 1.76935 1.77746 Alpha virt. eigenvalues -- 1.79025 1.79337 1.81378 1.82070 1.82974 Alpha virt. eigenvalues -- 1.83376 1.83687 1.84467 1.85509 1.86421 Alpha virt. eigenvalues -- 1.87610 1.87977 1.88528 1.89980 1.90061 Alpha virt. eigenvalues -- 1.91076 1.91962 1.93068 1.93549 1.94137 Alpha virt. eigenvalues -- 1.95278 1.95593 1.97401 1.98433 1.98859 Alpha virt. eigenvalues -- 1.99916 2.00332 2.00860 2.02731 2.02889 Alpha virt. eigenvalues -- 2.04165 2.04839 2.05796 2.05962 2.06212 Alpha virt. eigenvalues -- 2.06581 2.07053 2.08176 2.08852 2.09645 Alpha virt. eigenvalues -- 2.10754 2.11757 2.12458 2.12944 2.13775 Alpha virt. eigenvalues -- 2.14039 2.14782 2.15869 2.16455 2.17126 Alpha virt. eigenvalues -- 2.17319 2.19020 2.19190 2.19579 2.20669 Alpha virt. eigenvalues -- 2.22351 2.23519 2.24461 2.24988 2.26776 Alpha virt. eigenvalues -- 2.27258 2.28436 2.29190 2.29576 2.30515 Alpha virt. eigenvalues -- 2.30892 2.31802 2.32916 2.33875 2.35208 Alpha virt. eigenvalues -- 2.35616 2.37502 2.38494 2.38957 2.40250 Alpha virt. eigenvalues -- 2.40384 2.41518 2.43662 2.44725 2.44863 Alpha virt. eigenvalues -- 2.45179 2.46501 2.47610 2.48435 2.49154 Alpha virt. eigenvalues -- 2.49738 2.50396 2.51017 2.51543 2.53042 Alpha virt. eigenvalues -- 2.53770 2.54801 2.56379 2.57283 2.58257 Alpha virt. eigenvalues -- 2.60312 2.60952 2.61210 2.62593 2.63220 Alpha virt. eigenvalues -- 2.63630 2.65191 2.65605 2.67147 2.68837 Alpha virt. eigenvalues -- 2.69356 2.69691 2.70416 2.71497 2.72611 Alpha virt. eigenvalues -- 2.73476 2.73719 2.75133 2.76094 2.76760 Alpha virt. eigenvalues -- 2.77180 2.77772 2.79309 2.80221 2.81017 Alpha virt. eigenvalues -- 2.81124 2.81986 2.83179 2.84178 2.85097 Alpha virt. eigenvalues -- 2.86264 2.87230 2.87772 2.88645 2.89746 Alpha virt. eigenvalues -- 2.90068 2.91279 2.91566 2.92895 2.94733 Alpha virt. eigenvalues -- 2.96371 2.97455 2.97749 3.00019 3.02809 Alpha virt. eigenvalues -- 3.03445 3.06228 3.09251 3.11741 3.14253 Alpha virt. eigenvalues -- 3.21231 3.22939 3.24791 3.25815 3.26473 Alpha virt. eigenvalues -- 3.29562 3.31673 3.32077 3.33037 3.35589 Alpha virt. eigenvalues -- 3.36277 3.38263 3.39993 3.43687 3.43868 Alpha virt. eigenvalues -- 3.44998 3.45709 3.46096 3.46879 3.47271 Alpha virt. eigenvalues -- 3.47903 3.48844 3.49575 3.51303 3.51949 Alpha virt. eigenvalues -- 3.52434 3.54046 3.55379 3.57901 3.59307 Alpha virt. eigenvalues -- 3.93307 4.00708 4.13338 4.22438 4.27540 Alpha virt. eigenvalues -- 4.36528 4.37075 4.42953 4.44802 4.47998 Alpha virt. eigenvalues -- 4.50972 4.56069 4.58487 4.62312 4.64288 Alpha virt. eigenvalues -- 4.66105 4.69451 4.71572 4.76659 4.86475 Alpha virt. eigenvalues -- 4.88209 4.90528 4.97540 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.493061 2 C -0.236408 3 C -0.066597 4 C -0.194291 5 C -0.330291 6 C -0.314565 7 C 0.015672 8 C 0.430078 9 C -0.003106 10 C -0.198582 11 C -0.146189 12 C -0.278677 13 C -0.037458 14 C -0.211558 15 C -0.180144 16 C 0.119453 17 C -0.243144 18 C -0.196323 19 H 0.120397 20 C -0.337473 21 S 0.093913 22 C -0.339974 23 C -0.332663 24 S 0.064483 25 H 0.104978 26 H 0.128057 27 H 0.086779 28 H 0.101793 29 H 0.111926 30 H 0.105900 31 H 0.101238 32 H 0.103276 33 H 0.104145 34 H 0.107357 35 H 0.101698 36 H 0.102066 37 H 0.102478 38 H 0.125827 39 H 0.106516 40 H 0.121976 41 H 0.108210 42 H 0.088752 43 H 0.101820 44 H 0.139728 45 H 0.111426 46 H 0.093571 47 H 0.109769 48 H 0.109179 49 H 0.109735 50 H 0.149907 51 H 0.151535 52 H 0.153905 53 H 0.152961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.493061 2 C -0.003373 3 C 0.020182 4 C 0.019428 5 C -0.019878 6 C -0.001365 7 C 0.015672 8 C 0.430078 9 C -0.003106 10 C 0.005963 11 C 0.086154 12 C -0.278677 13 C 0.082939 14 C 0.018627 15 C -0.091391 16 C 0.119453 17 C -0.001595 18 C 0.008674 20 C -0.008790 21 S 0.093913 22 C -0.038531 23 C -0.025797 24 S 0.064483 Electronic spatial extent (au): = 7667.9354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8307 Y= 1.0332 Z= -1.4394 Tot= 1.9570 Quadrupole moment (field-independent basis, Debye-Ang): XX= -142.8933 YY= -144.8091 ZZ= -162.3174 XY= 8.3493 XZ= -0.6460 YZ= 1.5643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1133 YY= 5.1976 ZZ= -12.3108 XY= 8.3493 XZ= -0.6460 YZ= 1.5643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1946 YYY= -5.5397 ZZZ= -3.0768 XYY= -24.7314 XXY= -33.5985 XXZ= 18.7118 XZZ= 8.8966 YZZ= 6.7363 YYZ= 7.5732 XYZ= -5.8585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6529.5422 YYYY= -2274.7983 ZZZZ= -1370.4494 XXXY= 200.9422 XXXZ= -7.3975 YYYX= 68.3769 YYYZ= 1.5174 ZZZX= 1.1288 ZZZY= 9.7313 XXYY= -1427.4823 XXZZ= -1377.9665 YYZZ= -611.1816 XXYZ= 31.0241 YYXZ= 9.9647 ZZXY= 4.3890 N-N= 2.567256648003D+03 E-N=-9.010017510224D+03 KE= 1.640906857033D+03 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\16- Nov-2013\0\\#n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Fre q NMR EmpiricalDispersion=GD3\\Title\\0,1\O,2.2310554439,1.3523491588, 3.1037023587\C,2.8686654662,2.5981245878,1.1762498731\C,3.8173770994,3 .7215270079,1.7185137777\C,1.7191282023,-0.8414491334,1.2578913729\C,5 .6911295754,3.0993722623,0.0155907134\C,6.1963189882,4.6679690733,1.86 07619148\C,5.3426182774,3.4365319625,1.4690770558\C,2.7599666125,1.301 0551573,1.9980096732\C,3.110548145,-0.106498094,1.4626575794\C,1.58228 56961,-2.1566339482,2.0258132885\C,1.8388961734,-1.8711150064,3.500175 8154\C,3.3166828336,-1.5082312579,3.7612527678\C,4.0318059691,-0.88273 78658,2.4994615337\C,5.3944276662,-0.1932996398,2.9223482379\C,5.76799 04711,1.0395551487,2.1511686853\C,5.4577055837,2.3007896976,2.48103987 24\C,4.7836866455,2.7817286425,3.7580280715\C,3.7419757125,3.831030211 6,3.2610563878\H,4.314286025,-1.7646437471,1.9134442753\C,3.7894981807 ,-0.1520799094,0.0785094738\S,3.3232885085,-0.4841311174,5.3435151485\ C,4.4037936989,-1.5642552248,6.3594167233\C,4.1460825947,-3.0074256047 ,5.9422654019\S,4.311090915,-3.0620229812,4.1227238619\H,3.0979935839, 2.3890515044,0.1316843321\H,1.8539769295,3.011584743,1.2051786371\H,3. 5189691886,4.6525644896,1.2218022398\H,1.5651203081,-1.0090457335,0.18 80906239\H,0.9089089119,-0.18503559,1.5887907788\H,6.7546802147,2.8556 253248,-0.0793490208\H,5.4939166416,3.9663728772,-0.62418256\H,5.12467 85243,2.2586905041,-0.3832102049\H,7.255687443,4.4522935863,1.68784362 26\H,6.0891952694,4.9570712786,2.9074317895\H,5.9244045994,5.532417133 ,1.2447316411\H,0.5699738732,-2.552049322,1.8869539704\H,2.2719269902, -2.9215542908,1.647095809\H,1.2202821836,-1.0152220058,3.7892813888\H, 1.5565229099,-2.7073145298,4.1458843985\H,5.3227046599,0.0531930974,3. 9821682016\H,6.1798460888,-0.9486062999,2.8320959413\H,6.2383058143,0. 8742020021,1.1860203779\H,5.5275672131,3.241457894,4.4202806187\H,4.31 47422121,1.9714930858,4.3141365502\H,2.7421969382,3.6127973508,3.63508 49129\H,4.0056471475,4.8422362389,3.581118383\H,3.1811131952,0.3641048 801,-0.6699597776\H,3.8750293952,-1.1960071399,-0.2411371206\H,4.78573 09555,0.2785432272,0.0615274423\H,5.4550145627,-1.3015576908,6.2116165 83\H,4.1369451521,-1.3932617185,7.406872109\H,4.8902399165,-3.69246241 54,6.3592814266\H,3.1482446932,-3.3347618609,6.2476830418\\Version=ES6 4L-G09RevD.01\State=1-A\HF=-1651.87563\RMSD=5.379e-09\RMSF=8.370e-06\D ipole=0.3149706,-0.067282,-0.6993204\Quadrupole=-4.9932786,-0.9687007, 5.9619793,1.7195766,4.8679052,-6.789099\PG=C01 [X(C20H30O1S2)]\\@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 7 hours 39 minutes 51.4 seconds. File lengths (MBytes): RWF= 246 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 16 09:58:26 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----- Title ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,2.2310554439,1.3523491588,3.1037023587 C,0,2.8686654662,2.5981245878,1.1762498731 C,0,3.8173770994,3.7215270079,1.7185137777 C,0,1.7191282023,-0.8414491334,1.2578913729 C,0,5.6911295754,3.0993722623,0.0155907134 C,0,6.1963189882,4.6679690733,1.8607619148 C,0,5.3426182774,3.4365319625,1.4690770558 C,0,2.7599666125,1.3010551573,1.9980096732 C,0,3.110548145,-0.106498094,1.4626575794 C,0,1.5822856961,-2.1566339482,2.0258132885 C,0,1.8388961734,-1.8711150064,3.5001758154 C,0,3.3166828336,-1.5082312579,3.7612527678 C,0,4.0318059691,-0.8827378658,2.4994615337 C,0,5.3944276662,-0.1932996398,2.9223482379 C,0,5.7679904711,1.0395551487,2.1511686853 C,0,5.4577055837,2.3007896976,2.4810398724 C,0,4.7836866455,2.7817286425,3.7580280715 C,0,3.7419757125,3.8310302116,3.2610563878 H,0,4.314286025,-1.7646437471,1.9134442753 C,0,3.7894981807,-0.1520799094,0.0785094738 S,0,3.3232885085,-0.4841311174,5.3435151485 C,0,4.4037936989,-1.5642552248,6.3594167233 C,0,4.1460825947,-3.0074256047,5.9422654019 S,0,4.311090915,-3.0620229812,4.1227238619 H,0,3.0979935839,2.3890515044,0.1316843321 H,0,1.8539769295,3.011584743,1.2051786371 H,0,3.5189691886,4.6525644896,1.2218022398 H,0,1.5651203081,-1.0090457335,0.1880906239 H,0,0.9089089119,-0.18503559,1.5887907788 H,0,6.7546802147,2.8556253248,-0.0793490208 H,0,5.4939166416,3.9663728772,-0.62418256 H,0,5.1246785243,2.2586905041,-0.3832102049 H,0,7.255687443,4.4522935863,1.6878436226 H,0,6.0891952694,4.9570712786,2.9074317895 H,0,5.9244045994,5.532417133,1.2447316411 H,0,0.5699738732,-2.552049322,1.8869539704 H,0,2.2719269902,-2.9215542908,1.647095809 H,0,1.2202821836,-1.0152220058,3.7892813888 H,0,1.5565229099,-2.7073145298,4.1458843985 H,0,5.3227046599,0.0531930974,3.9821682016 H,0,6.1798460888,-0.9486062999,2.8320959413 H,0,6.2383058143,0.8742020021,1.1860203779 H,0,5.5275672131,3.241457894,4.4202806187 H,0,4.3147422121,1.9714930858,4.3141365502 H,0,2.7421969382,3.6127973508,3.6350849129 H,0,4.0056471475,4.8422362389,3.581118383 H,0,3.1811131952,0.3641048801,-0.6699597776 H,0,3.8750293952,-1.1960071399,-0.2411371206 H,0,4.7857309555,0.2785432272,0.0615274423 H,0,5.4550145627,-1.3015576908,6.211616583 H,0,4.1369451521,-1.3932617185,7.406872109 H,0,4.8902399165,-3.6924624154,6.3592814266 H,0,3.1482446932,-3.3347618609,6.2476830418 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2268 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5672 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.5393 calculate D2E/DX2 analytically ! ! R4 R(2,25) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,26) 1.0961 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.5716 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.5483 calculate D2E/DX2 analytically ! ! R8 R(3,27) 1.0966 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5869 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.5291 calculate D2E/DX2 analytically ! ! R11 R(4,28) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(4,29) 1.094 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5322 calculate D2E/DX2 analytically ! ! R14 R(5,30) 1.0952 calculate D2E/DX2 analytically ! ! R15 R(5,31) 1.0954 calculate D2E/DX2 analytically ! ! R16 R(5,32) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5488 calculate D2E/DX2 analytically ! ! R18 R(6,33) 1.0948 calculate D2E/DX2 analytically ! ! R19 R(6,34) 1.0911 calculate D2E/DX2 analytically ! ! R20 R(6,35) 1.0958 calculate D2E/DX2 analytically ! ! R21 R(7,16) 1.5255 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.5462 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.5894 calculate D2E/DX2 analytically ! ! R24 R(9,20) 1.5424 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.5235 calculate D2E/DX2 analytically ! ! R26 R(10,36) 1.0956 calculate D2E/DX2 analytically ! ! R27 R(10,37) 1.0973 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5439 calculate D2E/DX2 analytically ! ! R29 R(11,38) 1.0949 calculate D2E/DX2 analytically ! ! R30 R(11,39) 1.0936 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.5795 calculate D2E/DX2 analytically ! ! R32 R(12,21) 1.8848 calculate D2E/DX2 analytically ! ! R33 R(12,24) 1.8798 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.5846 calculate D2E/DX2 analytically ! ! R35 R(13,19) 1.0959 calculate D2E/DX2 analytically ! ! R36 R(14,15) 1.5014 calculate D2E/DX2 analytically ! ! R37 R(14,40) 1.0905 calculate D2E/DX2 analytically ! ! R38 R(14,41) 1.0934 calculate D2E/DX2 analytically ! ! R39 R(15,16) 1.3401 calculate D2E/DX2 analytically ! ! R40 R(15,42) 1.0863 calculate D2E/DX2 analytically ! ! R41 R(16,17) 1.5219 calculate D2E/DX2 analytically ! ! R42 R(17,18) 1.5599 calculate D2E/DX2 analytically ! ! R43 R(17,43) 1.0969 calculate D2E/DX2 analytically ! ! R44 R(17,44) 1.0889 calculate D2E/DX2 analytically ! ! R45 R(18,45) 1.0895 calculate D2E/DX2 analytically ! ! R46 R(18,46) 1.0929 calculate D2E/DX2 analytically ! ! R47 R(20,47) 1.094 calculate D2E/DX2 analytically ! ! R48 R(20,48) 1.0951 calculate D2E/DX2 analytically ! ! R49 R(20,49) 1.0855 calculate D2E/DX2 analytically ! ! R50 R(21,22) 1.8347 calculate D2E/DX2 analytically ! ! R51 R(22,23) 1.5242 calculate D2E/DX2 analytically ! ! R52 R(22,50) 1.0936 calculate D2E/DX2 analytically ! ! R53 R(22,51) 1.0944 calculate D2E/DX2 analytically ! ! R54 R(23,24) 1.8278 calculate D2E/DX2 analytically ! ! R55 R(23,52) 1.0941 calculate D2E/DX2 analytically ! ! R56 R(23,53) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(3,2,8) 117.519 calculate D2E/DX2 analytically ! ! A2 A(3,2,25) 109.9874 calculate D2E/DX2 analytically ! ! A3 A(3,2,26) 106.3124 calculate D2E/DX2 analytically ! ! A4 A(8,2,25) 111.4034 calculate D2E/DX2 analytically ! ! A5 A(8,2,26) 103.7917 calculate D2E/DX2 analytically ! ! A6 A(25,2,26) 107.0078 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 113.7409 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 111.4658 calculate D2E/DX2 analytically ! ! A9 A(2,3,27) 106.6863 calculate D2E/DX2 analytically ! ! A10 A(7,3,18) 102.6047 calculate D2E/DX2 analytically ! ! A11 A(7,3,27) 110.2529 calculate D2E/DX2 analytically ! ! A12 A(18,3,27) 112.2081 calculate D2E/DX2 analytically ! ! A13 A(9,4,10) 114.3319 calculate D2E/DX2 analytically ! ! A14 A(9,4,28) 108.7021 calculate D2E/DX2 analytically ! ! A15 A(9,4,29) 109.4185 calculate D2E/DX2 analytically ! ! A16 A(10,4,28) 110.2926 calculate D2E/DX2 analytically ! ! A17 A(10,4,29) 107.3312 calculate D2E/DX2 analytically ! ! A18 A(28,4,29) 106.4695 calculate D2E/DX2 analytically ! ! A19 A(7,5,30) 110.6139 calculate D2E/DX2 analytically ! ! A20 A(7,5,31) 109.8113 calculate D2E/DX2 analytically ! ! A21 A(7,5,32) 113.5044 calculate D2E/DX2 analytically ! ! A22 A(30,5,31) 107.4784 calculate D2E/DX2 analytically ! ! A23 A(30,5,32) 107.5455 calculate D2E/DX2 analytically ! ! A24 A(31,5,32) 107.6611 calculate D2E/DX2 analytically ! ! A25 A(7,6,33) 109.6809 calculate D2E/DX2 analytically ! ! A26 A(7,6,34) 113.525 calculate D2E/DX2 analytically ! ! A27 A(7,6,35) 110.3833 calculate D2E/DX2 analytically ! ! A28 A(33,6,34) 107.3791 calculate D2E/DX2 analytically ! ! A29 A(33,6,35) 107.862 calculate D2E/DX2 analytically ! ! A30 A(34,6,35) 107.8121 calculate D2E/DX2 analytically ! ! A31 A(3,7,5) 114.2811 calculate D2E/DX2 analytically ! ! A32 A(3,7,6) 110.5264 calculate D2E/DX2 analytically ! ! A33 A(3,7,16) 95.9085 calculate D2E/DX2 analytically ! ! A34 A(5,7,6) 106.8273 calculate D2E/DX2 analytically ! ! A35 A(5,7,16) 116.6333 calculate D2E/DX2 analytically ! ! A36 A(6,7,16) 112.4953 calculate D2E/DX2 analytically ! ! A37 A(1,8,2) 118.449 calculate D2E/DX2 analytically ! ! A38 A(1,8,9) 116.6084 calculate D2E/DX2 analytically ! ! A39 A(2,8,9) 124.4872 calculate D2E/DX2 analytically ! ! A40 A(4,9,8) 105.5146 calculate D2E/DX2 analytically ! ! A41 A(4,9,13) 111.4824 calculate D2E/DX2 analytically ! ! A42 A(4,9,20) 104.8621 calculate D2E/DX2 analytically ! ! A43 A(8,9,13) 110.4968 calculate D2E/DX2 analytically ! ! A44 A(8,9,20) 115.9402 calculate D2E/DX2 analytically ! ! A45 A(13,9,20) 108.4103 calculate D2E/DX2 analytically ! ! A46 A(4,10,11) 108.0435 calculate D2E/DX2 analytically ! ! A47 A(4,10,36) 109.2354 calculate D2E/DX2 analytically ! ! A48 A(4,10,37) 111.7149 calculate D2E/DX2 analytically ! ! A49 A(11,10,36) 110.2373 calculate D2E/DX2 analytically ! ! A50 A(11,10,37) 111.0248 calculate D2E/DX2 analytically ! ! A51 A(36,10,37) 106.5805 calculate D2E/DX2 analytically ! ! A52 A(10,11,12) 111.6484 calculate D2E/DX2 analytically ! ! A53 A(10,11,38) 107.8701 calculate D2E/DX2 analytically ! ! A54 A(10,11,39) 112.6197 calculate D2E/DX2 analytically ! ! A55 A(12,11,38) 108.2044 calculate D2E/DX2 analytically ! ! A56 A(12,11,39) 109.0884 calculate D2E/DX2 analytically ! ! A57 A(38,11,39) 107.2135 calculate D2E/DX2 analytically ! ! A58 A(11,12,13) 113.0388 calculate D2E/DX2 analytically ! ! A59 A(11,12,21) 105.8442 calculate D2E/DX2 analytically ! ! A60 A(11,12,24) 110.1555 calculate D2E/DX2 analytically ! ! A61 A(13,12,21) 116.993 calculate D2E/DX2 analytically ! ! A62 A(13,12,24) 103.9713 calculate D2E/DX2 analytically ! ! A63 A(21,12,24) 106.6087 calculate D2E/DX2 analytically ! ! A64 A(9,13,12) 116.8779 calculate D2E/DX2 analytically ! ! A65 A(9,13,14) 117.389 calculate D2E/DX2 analytically ! ! A66 A(9,13,19) 101.1632 calculate D2E/DX2 analytically ! ! A67 A(12,13,14) 110.3921 calculate D2E/DX2 analytically ! ! A68 A(12,13,19) 103.0149 calculate D2E/DX2 analytically ! ! A69 A(14,13,19) 105.735 calculate D2E/DX2 analytically ! ! A70 A(13,14,15) 115.7312 calculate D2E/DX2 analytically ! ! A71 A(13,14,40) 107.5276 calculate D2E/DX2 analytically ! ! A72 A(13,14,41) 107.165 calculate D2E/DX2 analytically ! ! A73 A(15,14,40) 109.2662 calculate D2E/DX2 analytically ! ! A74 A(15,14,41) 110.2495 calculate D2E/DX2 analytically ! ! A75 A(40,14,41) 106.4762 calculate D2E/DX2 analytically ! ! A76 A(14,15,16) 126.0705 calculate D2E/DX2 analytically ! ! A77 A(14,15,42) 116.0457 calculate D2E/DX2 analytically ! ! A78 A(16,15,42) 117.53 calculate D2E/DX2 analytically ! ! A79 A(7,16,15) 123.7017 calculate D2E/DX2 analytically ! ! A80 A(7,16,17) 106.7332 calculate D2E/DX2 analytically ! ! A81 A(15,16,17) 127.3365 calculate D2E/DX2 analytically ! ! A82 A(16,17,18) 103.946 calculate D2E/DX2 analytically ! ! A83 A(16,17,43) 109.7957 calculate D2E/DX2 analytically ! ! A84 A(16,17,44) 112.5885 calculate D2E/DX2 analytically ! ! A85 A(18,17,43) 111.3029 calculate D2E/DX2 analytically ! ! A86 A(18,17,44) 112.0647 calculate D2E/DX2 analytically ! ! A87 A(43,17,44) 107.1919 calculate D2E/DX2 analytically ! ! A88 A(3,18,17) 103.7286 calculate D2E/DX2 analytically ! ! A89 A(3,18,45) 111.8728 calculate D2E/DX2 analytically ! ! A90 A(3,18,46) 110.2095 calculate D2E/DX2 analytically ! ! A91 A(17,18,45) 111.6352 calculate D2E/DX2 analytically ! ! A92 A(17,18,46) 111.5906 calculate D2E/DX2 analytically ! ! A93 A(45,18,46) 107.8284 calculate D2E/DX2 analytically ! ! A94 A(9,20,47) 110.808 calculate D2E/DX2 analytically ! ! A95 A(9,20,48) 108.9349 calculate D2E/DX2 analytically ! ! A96 A(9,20,49) 113.9746 calculate D2E/DX2 analytically ! ! A97 A(47,20,48) 107.069 calculate D2E/DX2 analytically ! ! A98 A(47,20,49) 108.211 calculate D2E/DX2 analytically ! ! A99 A(48,20,49) 107.5736 calculate D2E/DX2 analytically ! ! A100 A(12,21,22) 98.4543 calculate D2E/DX2 analytically ! ! A101 A(21,22,23) 107.8364 calculate D2E/DX2 analytically ! ! A102 A(21,22,50) 110.4784 calculate D2E/DX2 analytically ! ! A103 A(21,22,51) 107.1209 calculate D2E/DX2 analytically ! ! A104 A(23,22,50) 110.6703 calculate D2E/DX2 analytically ! ! A105 A(23,22,51) 111.6338 calculate D2E/DX2 analytically ! ! A106 A(50,22,51) 109.0396 calculate D2E/DX2 analytically ! ! A107 A(22,23,24) 106.5866 calculate D2E/DX2 analytically ! ! A108 A(22,23,52) 111.9338 calculate D2E/DX2 analytically ! ! A109 A(22,23,53) 111.1755 calculate D2E/DX2 analytically ! ! A110 A(24,23,52) 107.4175 calculate D2E/DX2 analytically ! ! A111 A(24,23,53) 110.5742 calculate D2E/DX2 analytically ! ! A112 A(52,23,53) 109.0707 calculate D2E/DX2 analytically ! ! A113 A(12,24,23) 96.8329 calculate D2E/DX2 analytically ! ! D1 D(8,2,3,7) 76.7868 calculate D2E/DX2 analytically ! ! D2 D(8,2,3,18) -38.6246 calculate D2E/DX2 analytically ! ! D3 D(8,2,3,27) -161.4353 calculate D2E/DX2 analytically ! ! D4 D(25,2,3,7) -52.0686 calculate D2E/DX2 analytically ! ! D5 D(25,2,3,18) -167.4799 calculate D2E/DX2 analytically ! ! D6 D(25,2,3,27) 69.7093 calculate D2E/DX2 analytically ! ! D7 D(26,2,3,7) -167.5837 calculate D2E/DX2 analytically ! ! D8 D(26,2,3,18) 77.005 calculate D2E/DX2 analytically ! ! D9 D(26,2,3,27) -45.8057 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,1) 67.2977 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,9) -120.7242 calculate D2E/DX2 analytically ! ! D12 D(25,2,8,1) -164.519 calculate D2E/DX2 analytically ! ! D13 D(25,2,8,9) 7.4591 calculate D2E/DX2 analytically ! ! D14 D(26,2,8,1) -49.7027 calculate D2E/DX2 analytically ! ! D15 D(26,2,8,9) 122.2754 calculate D2E/DX2 analytically ! ! D16 D(2,3,7,5) 51.9902 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,6) 172.522 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,16) -70.768 calculate D2E/DX2 analytically ! ! D19 D(18,3,7,5) 172.5209 calculate D2E/DX2 analytically ! ! D20 D(18,3,7,6) -66.9474 calculate D2E/DX2 analytically ! ! D21 D(18,3,7,16) 49.7626 calculate D2E/DX2 analytically ! ! D22 D(27,3,7,5) -67.7871 calculate D2E/DX2 analytically ! ! D23 D(27,3,7,6) 52.7446 calculate D2E/DX2 analytically ! ! D24 D(27,3,7,16) 169.4546 calculate D2E/DX2 analytically ! ! D25 D(2,3,18,17) 86.5415 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,45) -33.9263 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,46) -153.8826 calculate D2E/DX2 analytically ! ! D28 D(7,3,18,17) -35.5465 calculate D2E/DX2 analytically ! ! D29 D(7,3,18,45) -156.0143 calculate D2E/DX2 analytically ! ! D30 D(7,3,18,46) 84.0294 calculate D2E/DX2 analytically ! ! D31 D(27,3,18,17) -153.8686 calculate D2E/DX2 analytically ! ! D32 D(27,3,18,45) 85.6636 calculate D2E/DX2 analytically ! ! D33 D(27,3,18,46) -34.2927 calculate D2E/DX2 analytically ! ! D34 D(10,4,9,8) -123.0328 calculate D2E/DX2 analytically ! ! D35 D(10,4,9,13) -3.0475 calculate D2E/DX2 analytically ! ! D36 D(10,4,9,20) 114.055 calculate D2E/DX2 analytically ! ! D37 D(28,4,9,8) 113.2622 calculate D2E/DX2 analytically ! ! D38 D(28,4,9,13) -126.7525 calculate D2E/DX2 analytically ! ! D39 D(28,4,9,20) -9.65 calculate D2E/DX2 analytically ! ! D40 D(29,4,9,8) -2.6311 calculate D2E/DX2 analytically ! ! D41 D(29,4,9,13) 117.3542 calculate D2E/DX2 analytically ! ! D42 D(29,4,9,20) -125.5433 calculate D2E/DX2 analytically ! ! D43 D(9,4,10,11) 55.7992 calculate D2E/DX2 analytically ! ! D44 D(9,4,10,36) 175.7316 calculate D2E/DX2 analytically ! ! D45 D(9,4,10,37) -66.6046 calculate D2E/DX2 analytically ! ! D46 D(28,4,10,11) 178.6461 calculate D2E/DX2 analytically ! ! D47 D(28,4,10,36) -61.4215 calculate D2E/DX2 analytically ! ! D48 D(28,4,10,37) 56.2422 calculate D2E/DX2 analytically ! ! D49 D(29,4,10,11) -65.7574 calculate D2E/DX2 analytically ! ! D50 D(29,4,10,36) 54.175 calculate D2E/DX2 analytically ! ! D51 D(29,4,10,37) 171.8388 calculate D2E/DX2 analytically ! ! D52 D(30,5,7,3) -176.7219 calculate D2E/DX2 analytically ! ! D53 D(30,5,7,6) 60.7094 calculate D2E/DX2 analytically ! ! D54 D(30,5,7,16) -66.0774 calculate D2E/DX2 analytically ! ! D55 D(31,5,7,3) 64.8154 calculate D2E/DX2 analytically ! ! D56 D(31,5,7,6) -57.7533 calculate D2E/DX2 analytically ! ! D57 D(31,5,7,16) 175.4599 calculate D2E/DX2 analytically ! ! D58 D(32,5,7,3) -55.7367 calculate D2E/DX2 analytically ! ! D59 D(32,5,7,6) -178.3054 calculate D2E/DX2 analytically ! ! D60 D(32,5,7,16) 54.9078 calculate D2E/DX2 analytically ! ! D61 D(33,6,7,3) 179.6326 calculate D2E/DX2 analytically ! ! D62 D(33,6,7,5) -55.4797 calculate D2E/DX2 analytically ! ! D63 D(33,6,7,16) 73.7289 calculate D2E/DX2 analytically ! ! D64 D(34,6,7,3) 59.5209 calculate D2E/DX2 analytically ! ! D65 D(34,6,7,5) -175.5915 calculate D2E/DX2 analytically ! ! D66 D(34,6,7,16) -46.3828 calculate D2E/DX2 analytically ! ! D67 D(35,6,7,3) -61.6549 calculate D2E/DX2 analytically ! ! D68 D(35,6,7,5) 63.2328 calculate D2E/DX2 analytically ! ! D69 D(35,6,7,16) -167.5586 calculate D2E/DX2 analytically ! ! D70 D(3,7,16,15) 117.1291 calculate D2E/DX2 analytically ! ! D71 D(3,7,16,17) -46.9767 calculate D2E/DX2 analytically ! ! D72 D(5,7,16,15) -3.827 calculate D2E/DX2 analytically ! ! D73 D(5,7,16,17) -167.9328 calculate D2E/DX2 analytically ! ! D74 D(6,7,16,15) -127.7582 calculate D2E/DX2 analytically ! ! D75 D(6,7,16,17) 68.136 calculate D2E/DX2 analytically ! ! D76 D(1,8,9,4) 65.1402 calculate D2E/DX2 analytically ! ! D77 D(1,8,9,13) -55.492 calculate D2E/DX2 analytically ! ! D78 D(1,8,9,20) -179.3255 calculate D2E/DX2 analytically ! ! D79 D(2,8,9,4) -106.972 calculate D2E/DX2 analytically ! ! D80 D(2,8,9,13) 132.3958 calculate D2E/DX2 analytically ! ! D81 D(2,8,9,20) 8.5623 calculate D2E/DX2 analytically ! ! D82 D(4,9,13,12) -39.2352 calculate D2E/DX2 analytically ! ! D83 D(4,9,13,14) -173.8681 calculate D2E/DX2 analytically ! ! D84 D(4,9,13,19) 71.7034 calculate D2E/DX2 analytically ! ! D85 D(8,9,13,12) 77.7655 calculate D2E/DX2 analytically ! ! D86 D(8,9,13,14) -56.8674 calculate D2E/DX2 analytically ! ! D87 D(8,9,13,19) -171.2959 calculate D2E/DX2 analytically ! ! D88 D(20,9,13,12) -154.1651 calculate D2E/DX2 analytically ! ! D89 D(20,9,13,14) 71.2021 calculate D2E/DX2 analytically ! ! D90 D(20,9,13,19) -43.2265 calculate D2E/DX2 analytically ! ! D91 D(4,9,20,47) 60.238 calculate D2E/DX2 analytically ! ! D92 D(4,9,20,48) -57.3 calculate D2E/DX2 analytically ! ! D93 D(4,9,20,49) -177.4257 calculate D2E/DX2 analytically ! ! D94 D(8,9,20,47) -55.6641 calculate D2E/DX2 analytically ! ! D95 D(8,9,20,48) -173.2022 calculate D2E/DX2 analytically ! ! D96 D(8,9,20,49) 66.6721 calculate D2E/DX2 analytically ! ! D97 D(13,9,20,47) 179.4249 calculate D2E/DX2 analytically ! ! D98 D(13,9,20,48) 61.8868 calculate D2E/DX2 analytically ! ! D99 D(13,9,20,49) -58.2389 calculate D2E/DX2 analytically ! ! D100 D(4,10,11,12) -68.9687 calculate D2E/DX2 analytically ! ! D101 D(4,10,11,38) 49.79 calculate D2E/DX2 analytically ! ! D102 D(4,10,11,39) 167.9013 calculate D2E/DX2 analytically ! ! D103 D(36,10,11,12) 171.7312 calculate D2E/DX2 analytically ! ! D104 D(36,10,11,38) -69.5101 calculate D2E/DX2 analytically ! ! D105 D(36,10,11,39) 48.6012 calculate D2E/DX2 analytically ! ! D106 D(37,10,11,12) 53.8571 calculate D2E/DX2 analytically ! ! D107 D(37,10,11,38) 172.6159 calculate D2E/DX2 analytically ! ! D108 D(37,10,11,39) -69.2729 calculate D2E/DX2 analytically ! ! D109 D(10,11,12,13) 26.2705 calculate D2E/DX2 analytically ! ! D110 D(10,11,12,21) 155.5716 calculate D2E/DX2 analytically ! ! D111 D(10,11,12,24) -89.5512 calculate D2E/DX2 analytically ! ! D112 D(38,11,12,13) -92.289 calculate D2E/DX2 analytically ! ! D113 D(38,11,12,21) 37.0121 calculate D2E/DX2 analytically ! ! D114 D(38,11,12,24) 151.8892 calculate D2E/DX2 analytically ! ! D115 D(39,11,12,13) 151.3862 calculate D2E/DX2 analytically ! ! D116 D(39,11,12,21) -79.3127 calculate D2E/DX2 analytically ! ! D117 D(39,11,12,24) 35.5644 calculate D2E/DX2 analytically ! ! D118 D(11,12,13,9) 27.6274 calculate D2E/DX2 analytically ! ! D119 D(11,12,13,14) 165.2432 calculate D2E/DX2 analytically ! ! D120 D(11,12,13,19) -82.2451 calculate D2E/DX2 analytically ! ! D121 D(21,12,13,9) -95.711 calculate D2E/DX2 analytically ! ! D122 D(21,12,13,14) 41.9048 calculate D2E/DX2 analytically ! ! D123 D(21,12,13,19) 154.4166 calculate D2E/DX2 analytically ! ! D124 D(24,12,13,9) 147.0768 calculate D2E/DX2 analytically ! ! D125 D(24,12,13,14) -75.3074 calculate D2E/DX2 analytically ! ! D126 D(24,12,13,19) 37.2043 calculate D2E/DX2 analytically ! ! D127 D(11,12,21,22) 120.2113 calculate D2E/DX2 analytically ! ! D128 D(13,12,21,22) -112.8394 calculate D2E/DX2 analytically ! ! D129 D(24,12,21,22) 2.9259 calculate D2E/DX2 analytically ! ! D130 D(11,12,24,23) -92.9488 calculate D2E/DX2 analytically ! ! D131 D(13,12,24,23) 145.6577 calculate D2E/DX2 analytically ! ! D132 D(21,12,24,23) 21.4432 calculate D2E/DX2 analytically ! ! D133 D(9,13,14,15) -8.2447 calculate D2E/DX2 analytically ! ! D134 D(9,13,14,40) 114.1888 calculate D2E/DX2 analytically ! ! D135 D(9,13,14,41) -131.6789 calculate D2E/DX2 analytically ! ! D136 D(12,13,14,15) -145.6205 calculate D2E/DX2 analytically ! ! D137 D(12,13,14,40) -23.187 calculate D2E/DX2 analytically ! ! D138 D(12,13,14,41) 90.9453 calculate D2E/DX2 analytically ! ! D139 D(19,13,14,15) 103.6258 calculate D2E/DX2 analytically ! ! D140 D(19,13,14,40) -133.9407 calculate D2E/DX2 analytically ! ! D141 D(19,13,14,41) -19.8084 calculate D2E/DX2 analytically ! ! D142 D(13,14,15,16) 91.6101 calculate D2E/DX2 analytically ! ! D143 D(13,14,15,42) -81.3544 calculate D2E/DX2 analytically ! ! D144 D(40,14,15,16) -29.8969 calculate D2E/DX2 analytically ! ! D145 D(40,14,15,42) 157.1386 calculate D2E/DX2 analytically ! ! D146 D(41,14,15,16) -146.5881 calculate D2E/DX2 analytically ! ! D147 D(41,14,15,42) 40.4474 calculate D2E/DX2 analytically ! ! D148 D(14,15,16,7) -154.4303 calculate D2E/DX2 analytically ! ! D149 D(14,15,16,17) 6.3096 calculate D2E/DX2 analytically ! ! D150 D(42,15,16,7) 18.4411 calculate D2E/DX2 analytically ! ! D151 D(42,15,16,17) 179.181 calculate D2E/DX2 analytically ! ! D152 D(7,16,17,18) 26.4792 calculate D2E/DX2 analytically ! ! D153 D(7,16,17,43) -92.6791 calculate D2E/DX2 analytically ! ! D154 D(7,16,17,44) 147.9816 calculate D2E/DX2 analytically ! ! D155 D(15,16,17,18) -136.869 calculate D2E/DX2 analytically ! ! D156 D(15,16,17,43) 103.9727 calculate D2E/DX2 analytically ! ! D157 D(15,16,17,44) -15.3666 calculate D2E/DX2 analytically ! ! D158 D(16,17,18,3) 6.3195 calculate D2E/DX2 analytically ! ! D159 D(16,17,18,45) 126.9479 calculate D2E/DX2 analytically ! ! D160 D(16,17,18,46) -112.3089 calculate D2E/DX2 analytically ! ! D161 D(43,17,18,3) 124.4433 calculate D2E/DX2 analytically ! ! D162 D(43,17,18,45) -114.9282 calculate D2E/DX2 analytically ! ! D163 D(43,17,18,46) 5.8149 calculate D2E/DX2 analytically ! ! D164 D(44,17,18,3) -115.5314 calculate D2E/DX2 analytically ! ! D165 D(44,17,18,45) 5.097 calculate D2E/DX2 analytically ! ! D166 D(44,17,18,46) 125.8402 calculate D2E/DX2 analytically ! ! D167 D(12,21,22,23) -32.9811 calculate D2E/DX2 analytically ! ! D168 D(12,21,22,50) 88.0826 calculate D2E/DX2 analytically ! ! D169 D(12,21,22,51) -153.2702 calculate D2E/DX2 analytically ! ! D170 D(21,22,23,24) 51.5039 calculate D2E/DX2 analytically ! ! D171 D(21,22,23,52) 168.6746 calculate D2E/DX2 analytically ! ! D172 D(21,22,23,53) -69.0677 calculate D2E/DX2 analytically ! ! D173 D(50,22,23,24) -69.4399 calculate D2E/DX2 analytically ! ! D174 D(50,22,23,52) 47.7308 calculate D2E/DX2 analytically ! ! D175 D(50,22,23,53) 169.9885 calculate D2E/DX2 analytically ! ! D176 D(51,22,23,24) 168.9107 calculate D2E/DX2 analytically ! ! D177 D(51,22,23,52) -73.9186 calculate D2E/DX2 analytically ! ! D178 D(51,22,23,53) 48.3391 calculate D2E/DX2 analytically ! ! D179 D(22,23,24,12) -44.8599 calculate D2E/DX2 analytically ! ! D180 D(52,23,24,12) -164.9874 calculate D2E/DX2 analytically ! ! D181 D(53,23,24,12) 76.0969 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 8 0 0.351519 0.442302 1.839175 2 6 0 2.440490 1.279805 1.059196 3 6 0 3.370097 0.021383 0.967863 4 6 0 -0.818421 2.807268 0.606285 5 6 0 4.007724 0.548456 -1.504706 6 6 0 4.635824 -1.634883 -0.525478 7 6 0 3.564912 -0.516433 -0.495900 8 6 0 0.922572 1.052807 0.941335 9 6 0 0.023603 1.690360 -0.143145 10 6 0 -2.333634 2.643304 0.482249 11 6 0 -2.700399 1.252304 0.983961 12 6 0 -2.187111 0.149986 0.032579 13 6 0 -0.919888 0.592716 -0.799825 14 6 0 -0.222376 -0.669299 -1.456858 15 6 0 1.274040 -0.606184 -1.561517 16 6 0 2.148362 -1.060376 -0.653180 17 6 0 1.839941 -1.851350 0.609966 18 6 0 2.748755 -1.196000 1.695208 19 1 0 -1.355936 1.157801 -1.631396 20 6 0 0.758202 2.440304 -1.273130 21 16 0 -2.017878 -1.402588 1.087687 22 6 0 -3.180430 -2.482641 0.166725 23 6 0 -4.294685 -1.603103 -0.388270 24 16 0 -3.480915 -0.229034 -1.277456 25 1 0 2.782914 2.046987 0.365223 26 1 0 2.566645 1.682992 2.070583 27 1 0 4.336420 0.311906 1.397300 28 1 0 -0.511144 3.788100 0.232347 29 1 0 -0.575168 2.791801 1.672783 30 1 0 4.068797 0.123402 -2.512260 31 1 0 5.005341 0.916718 -1.241958 32 1 0 3.339764 1.407739 -1.550721 33 1 0 4.755652 -2.003656 -1.549356 34 1 0 4.387945 -2.491927 0.102698 35 1 0 5.604392 -1.244760 -0.193242 36 1 0 -2.830369 3.408306 1.089239 37 1 0 -2.674969 2.792201 -0.549960 38 1 0 -2.224455 1.110791 1.959804 39 1 0 -3.777243 1.127498 1.127956 40 1 0 -0.505455 -1.543667 -0.869944 41 1 0 -0.665664 -0.803839 -2.447267 42 1 0 1.670086 -0.043670 -2.402216 43 1 0 2.097096 -2.907030 0.459308 44 1 0 0.786065 -1.812325 0.881017 45 1 0 2.175259 -0.895885 2.571628 46 1 0 3.534773 -1.878879 2.027401 47 1 0 1.413290 3.214878 -0.863643 48 1 0 0.018821 2.945070 -1.903843 49 1 0 1.352628 1.797851 -1.915092 50 1 0 -2.660049 -3.002844 -0.642295 51 1 0 -3.565168 -3.221210 0.876727 52 1 0 -4.916216 -2.138888 -1.111858 53 1 0 -4.930990 -1.218490 0.413789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4230270 0.1775016 0.1584720 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2567.3380038704 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2567.2566480026 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.45D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 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. 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. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2877. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2877 1171. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2877. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2313 1751. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87563002 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 7.69D+01 1.15D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.29D-12 3.33D-08 XBig12= 1.26D-01 1.50D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 9.22D-04 1.06D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 3.11D-06 4.81D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.38D-08 3.23D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 5.37D-11 1.91D-06. 2 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 2.14D-13 7.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = -246.0698 Anisotropy = 878.6388 XX= -392.6914 YX= -146.6569 ZX= 73.7177 XY= -120.8217 YY= 78.4898 ZY= 388.9872 XZ= 147.8400 YZ= 492.5632 ZZ= -424.0078 Eigenvalues: -754.2512 -323.6475 339.6894 2 C Isotropic = 153.4380 Anisotropy = 21.2011 XX= 165.5156 YX= -0.9415 ZX= 9.4865 XY= -0.8885 YY= 150.5304 ZY= 18.0611 XZ= 2.9874 YZ= 4.5774 ZZ= 144.2680 Eigenvalues: 134.6561 158.0858 167.5721 3 C Isotropic = 137.0742 Anisotropy = 22.5270 XX= 133.2193 YX= -2.9593 ZX= -2.1474 XY= 6.5232 YY= 129.5855 ZY= 8.2023 XZ= 3.9139 YZ= 9.6485 ZZ= 148.4177 Eigenvalues: 125.7875 133.3429 152.0922 4 C Isotropic = 148.1378 Anisotropy = 31.5785 XX= 141.7295 YX= -11.8481 ZX= -15.0747 XY= -11.8727 YY= 156.5872 ZY= 5.4593 XZ= -20.2628 YZ= -1.9913 ZZ= 146.0966 Eigenvalues: 124.1293 151.0939 169.1901 5 C Isotropic = 169.3604 Anisotropy = 25.3856 XX= 165.2749 YX= 5.5043 ZX= -9.7653 XY= -3.8247 YY= 175.7611 ZY= -11.1920 XZ= -5.5441 YZ= -14.4678 ZZ= 167.0452 Eigenvalues: 154.5262 167.2709 186.2841 6 C Isotropic = 165.9777 Anisotropy = 39.3906 XX= 173.2316 YX= -20.3428 ZX= -0.9923 XY= -18.9248 YY= 171.7681 ZY= 1.4129 XZ= -1.9885 YZ= 0.9403 ZZ= 152.9334 Eigenvalues: 152.6609 153.0340 192.2381 7 C Isotropic = 142.6759 Anisotropy = 10.3380 XX= 140.9646 YX= 12.6668 ZX= -5.9541 XY= 2.4268 YY= 140.5886 ZY= 4.3000 XZ= -3.6292 YZ= 2.1050 ZZ= 146.4746 Eigenvalues: 131.1427 147.3172 149.5679 8 C Isotropic = -25.9512 Anisotropy = 190.9745 XX= -92.1556 YX= -25.4675 ZX= -5.3831 XY= -29.1527 YY= 47.7559 ZY= 80.8992 XZ= -8.4840 YZ= 80.7970 ZZ= -33.4539 Eigenvalues: -100.0623 -79.1564 101.3652 9 C Isotropic = 136.4995 Anisotropy = 19.2547 XX= 139.2743 YX= -3.5964 ZX= 12.8556 XY= -3.5369 YY= 133.2904 ZY= 1.3402 XZ= 9.3502 YZ= 3.5496 ZZ= 136.9338 Eigenvalues: 124.8387 135.3238 149.3360 10 C Isotropic = 169.5396 Anisotropy = 11.6484 XX= 168.6290 YX= 0.5508 ZX= -5.2852 XY= 0.3004 YY= 177.1194 ZY= 2.0539 XZ= -2.1846 YZ= 1.2213 ZZ= 162.8703 Eigenvalues: 160.8646 170.4490 177.3052 11 C Isotropic = 142.2332 Anisotropy = 26.8354 XX= 131.6785 YX= -11.8104 ZX= 6.5061 XY= -1.2722 YY= 154.9009 ZY= 10.4570 XZ= -0.8425 YZ= 7.9720 ZZ= 140.1201 Eigenvalues: 127.4711 139.1050 160.1235 12 C Isotropic = 96.9791 Anisotropy = 47.3820 XX= 98.9395 YX= -7.5215 ZX= 15.9719 XY= 3.6164 YY= 108.4919 ZY= -23.1903 XZ= 29.3215 YZ= -20.8790 ZZ= 83.5060 Eigenvalues: 60.8672 101.5031 128.5671 13 C Isotropic = 130.4143 Anisotropy = 32.7140 XX= 144.8565 YX= 12.6770 ZX= 5.8379 XY= 11.3763 YY= 126.4338 ZY= 10.9272 XZ= -1.8485 YZ= 10.5146 ZZ= 119.9527 Eigenvalues: 110.9215 128.0977 152.2236 14 C Isotropic = 160.4531 Anisotropy = 25.3608 XX= 169.9504 YX= -0.3606 ZX= -11.2686 XY= -0.9983 YY= 165.8064 ZY= 10.0100 XZ= -10.2870 YZ= 15.2019 ZZ= 145.6025 Eigenvalues: 136.8061 167.1929 177.3603 15 C Isotropic = 71.5327 Anisotropy = 139.5253 XX= 32.8231 YX= -28.4324 ZX= 38.5350 XY= -27.8732 YY= 115.6027 ZY= 77.8985 XZ= 39.1340 YZ= 60.8786 ZZ= 66.1723 Eigenvalues: -23.5662 73.6147 164.5495 16 C Isotropic = 44.2209 Anisotropy = 140.9376 XX= 3.9707 YX= -43.8161 ZX= 27.8484 XY= -32.3936 YY= 81.1735 ZY= 65.8152 XZ= 22.3106 YZ= 74.4560 ZZ= 47.5184 Eigenvalues: -46.0833 40.5667 138.1793 17 C Isotropic = 163.7317 Anisotropy = 20.7862 XX= 150.9672 YX= 1.3242 ZX= 4.8102 XY= 13.7203 YY= 163.5383 ZY= -2.1727 XZ= 1.9343 YZ= -4.4801 ZZ= 176.6895 Eigenvalues: 146.7811 166.8248 177.5891 18 C Isotropic = 167.4154 Anisotropy = 20.0122 XX= 164.9357 YX= 12.8852 ZX= 2.0391 XY= 14.5881 YY= 168.2735 ZY= -0.9607 XZ= 5.8634 YZ= -1.0122 ZZ= 169.0370 Eigenvalues: 151.9958 169.4935 180.7568 19 H Isotropic = 29.2733 Anisotropy = 4.4445 XX= 31.4343 YX= 1.2927 ZX= 1.0602 XY= 2.2994 YY= 28.1933 ZY= -1.7372 XZ= 0.4944 YZ= -2.2647 ZZ= 28.1923 Eigenvalues: 25.6119 29.9717 32.2363 20 C Isotropic = 159.5677 Anisotropy = 30.0319 XX= 158.1476 YX= 5.0675 ZX= -11.9371 XY= 8.1628 YY= 161.2607 ZY= -9.3382 XZ= -19.0283 YZ= -5.4759 ZZ= 159.2948 Eigenvalues: 143.2183 155.8957 179.5889 21 S Isotropic = 402.0242 Anisotropy = 367.2316 XX= 245.3077 YX= 37.7965 ZX= -35.0671 XY= 84.0949 YY= 608.2591 ZY= -96.2390 XZ= 66.9887 YZ= -94.2515 ZZ= 352.5057 Eigenvalues: 226.1323 333.0950 646.8453 22 C Isotropic = 145.4168 Anisotropy = 31.2182 XX= 143.5399 YX= -6.2403 ZX= 27.9983 XY= 15.0493 YY= 163.8360 ZY= -10.3554 XZ= 23.7264 YZ= -6.6458 ZZ= 128.8744 Eigenvalues: 107.7365 162.2849 166.2289 23 C Isotropic = 149.6382 Anisotropy = 31.4442 XX= 162.2072 YX= 13.5364 ZX= 14.6497 XY= -2.5547 YY= 149.5849 ZY= -24.6857 XZ= 12.1587 YZ= -21.8590 ZZ= 137.1227 Eigenvalues: 115.0912 163.2225 170.6011 24 S Isotropic = 379.4049 Anisotropy = 406.5331 XX= 526.9473 YX= 207.3009 ZX= 88.0344 XY= 99.2429 YY= 284.1404 ZY= 93.7253 XZ= 151.9136 YZ= -10.0322 ZZ= 327.1271 Eigenvalues: 207.3431 280.4447 650.4270 25 H Isotropic = 28.8634 Anisotropy = 4.0622 XX= 28.2735 YX= -0.4887 ZX= 0.0720 XY= -1.1633 YY= 30.9278 ZY= -1.8332 XZ= 2.0039 YZ= -0.2426 ZZ= 27.3888 Eigenvalues: 26.6558 28.3628 31.5715 26 H Isotropic = 30.1425 Anisotropy = 8.8213 XX= 28.7368 YX= 0.0248 ZX= 2.2816 XY= 0.6305 YY= 30.3377 ZY= 6.1155 XZ= 1.1003 YZ= 3.5833 ZZ= 31.3529 Eigenvalues: 25.6905 28.7136 36.0233 27 H Isotropic = 29.7487 Anisotropy = 8.0015 XX= 33.0854 YX= 0.5804 ZX= 2.8651 XY= 1.3065 YY= 27.8150 ZY= 1.4951 XZ= 3.7222 YZ= 1.3654 ZZ= 28.3459 Eigenvalues: 26.1524 28.0107 35.0830 28 H Isotropic = 30.2192 Anisotropy = 7.3648 XX= 29.7333 YX= 0.3649 ZX= -2.1618 XY= 1.2062 YY= 35.0131 ZY= -0.1988 XZ= -2.9971 YZ= 0.7268 ZZ= 25.9111 Eigenvalues: 24.5785 30.9500 35.1291 29 H Isotropic = 30.1282 Anisotropy = 5.8448 XX= 29.6604 YX= -0.6765 ZX= 0.7519 XY= -0.7678 YY= 29.1977 ZY= 3.5988 XZ= 0.7868 YZ= 3.3258 ZZ= 31.5265 Eigenvalues: 26.3817 29.9781 34.0248 30 H Isotropic = 30.5682 Anisotropy = 8.5027 XX= 29.0763 YX= -0.4319 ZX= -2.5823 XY= -0.3515 YY= 27.1778 ZY= -0.1763 XZ= -2.1513 YZ= 0.2881 ZZ= 35.4505 Eigenvalues: 27.0717 28.3963 36.2367 31 H Isotropic = 30.7557 Anisotropy = 9.6802 XX= 35.0633 YX= 3.4738 ZX= -0.9133 XY= 3.8248 YY= 29.7147 ZY= -1.4482 XZ= -1.3498 YZ= -1.5599 ZZ= 27.4892 Eigenvalues: 26.6461 28.4119 37.2092 32 H Isotropic = 30.1570 Anisotropy = 8.3351 XX= 31.2164 YX= -3.0933 ZX= -1.5449 XY= -4.1916 YY= 32.4916 ZY= -2.2140 XZ= -0.4826 YZ= -2.5092 ZZ= 26.7631 Eigenvalues: 24.9787 29.7787 35.7137 33 H Isotropic = 30.7689 Anisotropy = 9.7988 XX= 29.4904 YX= -3.2419 ZX= -3.2270 XY= -3.6095 YY= 30.8433 ZY= 3.9984 XZ= -2.5037 YZ= 2.6963 ZZ= 31.9728 Eigenvalues: 26.6719 28.3333 37.3014 34 H Isotropic = 30.1842 Anisotropy = 8.1061 XX= 29.6851 YX= -3.5220 ZX= -1.5329 XY= -2.8124 YY= 33.4428 ZY= -3.4585 XZ= -2.5925 YZ= -2.4000 ZZ= 27.4249 Eigenvalues: 24.2878 30.6765 35.5883 35 H Isotropic = 30.8018 Anisotropy = 10.1473 XX= 37.2370 YX= -0.5458 ZX= 1.3611 XY= -2.1432 YY= 27.8367 ZY= -0.3749 XZ= 0.9935 YZ= -0.1371 ZZ= 27.3316 Eigenvalues: 27.1737 27.6650 37.5666 36 H Isotropic = 30.3401 Anisotropy = 12.3821 XX= 30.5739 YX= -3.9535 ZX= -2.9737 XY= -4.3267 YY= 33.8792 ZY= 3.7181 XZ= -3.0865 YZ= 3.7489 ZZ= 26.5673 Eigenvalues: 24.6120 27.8135 38.5949 37 H Isotropic = 29.9953 Anisotropy = 6.8044 XX= 29.7288 YX= -1.6245 ZX= 2.5942 XY= -2.1964 YY= 30.6776 ZY= -2.5018 XZ= 2.5205 YZ= -2.1296 ZZ= 29.5796 Eigenvalues: 27.0389 28.4154 34.5316 38 H Isotropic = 29.2719 Anisotropy = 4.7316 XX= 26.0139 YX= 0.6402 ZX= 0.3393 XY= -0.6936 YY= 29.6400 ZY= 1.2824 XZ= 0.1852 YZ= 0.4018 ZZ= 32.1617 Eigenvalues: 26.0017 29.3877 32.4263 39 H Isotropic = 29.3757 Anisotropy = 6.4733 XX= 31.5730 YX= 0.3223 ZX= -3.2293 XY= -0.4161 YY= 29.6442 ZY= 2.3359 XZ= -3.3916 YZ= 2.6185 ZZ= 26.9098 Eigenvalues: 24.2819 30.1539 33.6912 40 H Isotropic = 28.8635 Anisotropy = 8.4739 XX= 32.9515 YX= 1.3534 ZX= -3.5000 XY= 1.1982 YY= 28.0302 ZY= -2.4541 XZ= -2.4335 YZ= -1.1283 ZZ= 25.6088 Eigenvalues: 24.1149 27.9628 34.5128 41 H Isotropic = 29.2996 Anisotropy = 8.0283 XX= 29.9293 YX= -0.2703 ZX= 1.2469 XY= 0.7684 YY= 24.7657 ZY= 4.1220 XZ= 0.6492 YZ= 2.8258 ZZ= 33.2037 Eigenvalues: 23.5184 29.7285 34.6518 42 H Isotropic = 25.7528 Anisotropy = 6.1734 XX= 29.3874 YX= -1.1134 ZX= 2.2060 XY= -1.7735 YY= 23.4987 ZY= 0.8578 XZ= 0.0478 YZ= 1.0830 ZZ= 24.3722 Eigenvalues: 22.3948 24.9952 29.8684 43 H Isotropic = 29.7540 Anisotropy = 9.6259 XX= 28.2815 YX= -0.4724 ZX= 0.4632 XY= -0.5485 YY= 36.1353 ZY= -0.2588 XZ= 0.4013 YZ= 0.6797 ZZ= 24.8451 Eigenvalues: 24.7851 28.3056 36.1713 44 H Isotropic = 28.8770 Anisotropy = 12.0349 XX= 36.8983 YX= -0.0813 ZX= 0.5578 XY= 0.3910 YY= 25.1386 ZY= -1.2878 XZ= -0.5500 YZ= -1.3522 ZZ= 24.5942 Eigenvalues: 23.5179 26.2129 36.9003 45 H Isotropic = 29.2773 Anisotropy = 7.8739 XX= 28.9697 YX= -1.3051 ZX= -1.9890 XY= -1.7156 YY= 25.3667 ZY= -0.5873 XZ= -2.7636 YZ= 0.0190 ZZ= 33.4955 Eigenvalues: 24.6696 28.6357 34.5266 46 H Isotropic = 29.9056 Anisotropy = 10.1652 XX= 30.3205 YX= -3.5062 ZX= 2.7036 XY= -3.4019 YY= 29.2724 ZY= -3.8416 XZ= 2.9598 YZ= -3.9140 ZZ= 30.1240 Eigenvalues: 25.5940 27.4404 36.6825 47 H Isotropic = 30.4239 Anisotropy = 7.6951 XX= 31.8432 YX= 2.7055 ZX= 0.6041 XY= 3.3184 YY= 33.0947 ZY= -0.2760 XZ= -0.4465 YZ= -0.5866 ZZ= 26.3338 Eigenvalues: 26.2892 29.4284 35.5540 48 H Isotropic = 30.8335 Anisotropy = 7.2978 XX= 30.2698 YX= -0.8227 ZX= 0.2029 XY= -1.3649 YY= 31.1293 ZY= -4.6796 XZ= 0.2661 YZ= -4.1590 ZZ= 31.1013 Eigenvalues: 26.5933 30.2084 35.6987 49 H Isotropic = 29.6956 Anisotropy = 7.7738 XX= 30.7565 YX= -3.5777 ZX= -3.0208 XY= -2.0494 YY= 30.6258 ZY= -0.4709 XZ= -4.4314 YZ= 1.3410 ZZ= 27.7044 Eigenvalues: 24.9081 29.3005 34.8781 50 H Isotropic = 28.8065 Anisotropy = 10.0999 XX= 27.9529 YX= 0.1416 ZX= -0.3835 XY= -0.0760 YY= 31.9256 ZY= 5.3517 XZ= 0.4818 YZ= 6.0533 ZZ= 26.5409 Eigenvalues: 22.9270 27.9526 35.5398 51 H Isotropic = 28.7245 Anisotropy = 13.1337 XX= 26.5903 YX= 3.1772 ZX= 0.0025 XY= 4.9755 YY= 33.7293 ZY= -5.0508 XZ= -0.7695 YZ= -4.8288 ZZ= 25.8541 Eigenvalues: 22.7377 25.9556 37.4803 52 H Isotropic = 28.8096 Anisotropy = 13.7541 XX= 32.5812 YX= 5.9174 ZX= 4.9368 XY= 4.0387 YY= 27.5637 ZY= 0.9389 XZ= 5.2454 YZ= 2.3435 ZZ= 26.2840 Eigenvalues: 23.0362 25.4137 37.9791 53 H Isotropic = 28.7707 Anisotropy = 12.0193 XX= 33.5075 YX= 0.3106 ZX= -5.8298 XY= 0.7020 YY= 26.2166 ZY= -0.8332 XZ= -5.5291 YZ= -1.2406 ZZ= 26.5878 Eigenvalues: 23.2490 26.2795 36.7835 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.01D+02 3.19D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.33D+01 6.40D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.58D-01 5.38D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 6.80D-04 2.29D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 9.87D-07 9.21D-05. 83 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 8.86D-10 2.10D-06. 6 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 8.08D-13 1.21D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.07D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 887 with 162 vectors. Isotropic polarizability for W= 0.000000 302.11 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.235784D+02 -0.177656D+02 0.738066D+01 2 0.317617D+02 -0.409955D+01 0.532981D+02 3 0.751934D+02 0.472956D+01 -0.148037D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.156682D+02 -0.550555D+02 0.763177D+02 2 0.470287D+02 0.133269D+02 0.127384D+03 3 0.374073D+02 -0.350739D+02 -0.289951D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.553459D+01 -0.450235D+01 -0.642789D+01 2 -0.450235D+01 0.771905D+01 -0.296819D+01 3 -0.642789D+01 -0.296819D+01 0.249064D+01 OR G Eigenvalues: -10.6724 6.0087 9.3388 Iso= -1.5584 Eigenvectors: (1) 0.835964 0.280751 0.471534 (2) -0.516643 0.112883 0.848727 (3) -0.185052 0.953119 -0.239414 w= 0.000000 a.u., Optical Rotation Beta= -1.5584 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -171.82 deg. AAT (total): 0.0814 -1.3917 0.1555 1.7306 -0.3894 0.3761 -0.0802 0.2471 0.1433 -0.2080 -0.3442 0.9086 0.3857 0.5739 -1.1299 0.0734 0.2762 -0.3008 0.0804 0.2102 -0.1818 -0.1973 -0.3230 0.5421 -0.0494 -0.1924 0.1326 -0.0087 -0.0042 -0.0641 0.0229 -0.0121 0.0342 0.0006 0.1629 0.0301 -0.0234 0.0814 0.0649 -0.0901 -0.0111 0.0485 -0.1182 -0.0149 0.0446 0.0310 0.0149 0.0370 0.0489 -0.0009 0.0230 0.0577 -0.0340 -0.0328 -0.0300 -0.2495 0.2643 -0.0238 0.1683 -0.0793 0.0171 0.0289 -0.1920 0.2250 1.0073 -1.1951 -1.0664 0.3657 -0.0461 0.6515 -0.4978 -0.4840 -0.1930 0.2282 0.2656 -0.5944 -0.5301 0.4985 -0.3690 -0.1908 0.6078 0.0174 0.0891 -0.0406 -0.0160 0.0068 -0.0030 0.0458 0.1032 -0.0222 -0.0387 -0.0505 0.0362 0.0990 0.1351 -0.1265 -0.0617 -0.0394 -0.0484 0.1434 0.0813 -0.1079 -0.1565 -0.1575 -0.5188 0.1883 0.3213 -0.1823 0.0303 0.0938 0.0078 0.2351 0.2365 -0.0911 -0.1463 -0.0648 -0.0043 -0.0952 0.0788 -0.0386 0.0156 -0.2157 0.4080 0.1454 -0.2560 0.2352 0.1038 -0.1128 0.0754 -0.4150 0.0000 -0.2228 -0.1798 0.2938 0.0093 -0.0063 0.0132 0.1044 0.2139 0.1095 -0.1401 -0.2210 -0.2306 -0.2224 -0.0953 0.0505 -0.3029 0.2387 -0.1151 0.2336 0.2561 -0.1211 0.1816 -0.0379 -0.1133 -0.0684 0.1011 0.0871 -0.0302 0.0493 0.0179 0.0812 -0.0221 -0.0888 0.0114 0.0938 -0.1084 -0.0163 -0.0007 0.1172 0.0775 -0.0504 0.0106 0.0769 -0.0692 0.0305 -0.0912 0.0040 0.1141 0.1188 -0.1143 -0.2309 -0.3312 0.2144 0.2312 0.3534 0.2036 -0.0552 -0.0018 -0.3864 0.1026 0.1342 -0.2118 0.4230 0.1459 -0.0038 0.2052 -0.2374 0.2489 -0.1567 -0.2797 0.2946 -0.6298 -0.5115 -0.1003 0.0891 0.1824 0.0863 0.2770 0.0338 -0.4309 0.0031 0.6749 -0.0985 -0.4691 0.0085 0.0406 -0.1391 -0.1909 0.2601 -0.1313 0.0233 0.0164 -0.0108 0.1196 0.0523 0.1980 -0.1089 -0.2147 0.0754 0.0724 -0.0126 0.1360 -0.1184 0.0149 0.0568 -0.0184 0.0283 0.0856 -0.0922 0.0547 0.0180 -0.0967 0.0803 -0.0509 0.0263 0.1962 -0.0242 0.1794 0.0670 0.0160 -0.0811 -0.0405 0.1448 0.0415 -0.1268 0.0185 -0.0180 -0.2671 -0.0953 0.0678 0.0063 -0.2131 0.0495 0.0806 0.1781 0.0074 -0.1950 0.3412 -0.1065 -0.0899 0.2395 -0.1577 -0.0479 0.0590 0.1795 0.0284 -0.1377 -0.0039 0.0705 0.0127 0.0914 -0.1054 -0.1560 -0.3500 0.1450 -0.0326 0.0553 -0.0138 -0.1751 0.1318 0.2021 0.1669 0.0505 0.0974 0.3782 -0.1954 -0.0177 -0.0046 0.0567 -0.2360 -0.2916 -0.3411 -0.0346 0.0526 0.3181 0.0650 0.2465 -0.3092 -0.0247 0.0924 0.0403 0.0319 -0.1716 -0.1368 0.0830 0.1395 -0.0330 -0.1573 -0.1033 0.0544 0.0341 0.0088 0.0354 -0.0613 -0.1999 0.0384 0.1914 0.0163 -0.0776 -0.2766 -0.2317 0.0468 -0.1122 0.0328 -0.0100 -0.1486 0.0204 0.0930 -0.1217 -0.2765 0.0652 0.0649 -0.0510 0.1951 0.0107 -0.0314 -0.0416 0.0496 0.1519 -0.0471 0.0479 0.1194 0.2449 -0.1546 0.0231 -0.0142 -0.1370 -0.0015 -0.0630 0.0728 -0.1274 -0.0125 0.1184 0.0043 -0.0328 0.0565 0.1702 -0.0617 -0.0594 -0.1294 -0.1586 -0.1985 -0.0056 -0.0481 0.0857 -0.0305 0.0356 0.0195 -0.0082 0.2347 0.1233 0.0034 -0.0032 -0.0787 -0.0175 -0.0759 -0.0004 0.0783 -0.0399 -0.0968 -0.0087 -0.0999 0.0238 0.1103 0.0732 0.0330 0.0020 -0.0405 -0.1065 0.0094 -0.0205 0.2343 0.3580 -0.0099 -0.0306 0.0274 0.0897 0.1093 0.0396 -0.0453 -0.1142 -0.2099 -0.0419 -0.1099 0.1267 -0.0818 -0.2151 0.1098 0.2702 0.0135 -0.0321 0.0179 -0.0553 0.0634 0.1237 0.1470 -0.0936 -0.1943 0.0506 0.1566 0.1280 0.1619 -0.0981 0.0940 0.0427 -0.0023 -0.0050 -0.2260 -0.1506 -0.2334 0.0588 -0.0894 -0.0473 0.2603 -0.1576 0.1433 0.1664 -0.2407 0.2745 0.0041 0.0714 0.0802 -0.1933 0.1333 -0.0012 0.0274 0.0355 -0.1137 0.0658 -0.2639 0.1968 0.0766 -0.0442 -0.0350 -0.0352 -0.0002 -0.0202 -0.1078 0.2963 -0.1429 -0.1268 0.1418 0.0409 0.1893 -0.1906 0.0636 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.87342 -88.87001 -19.13283 -10.27209 -10.25372 Alpha occ. eigenvalues -- -10.22110 -10.21783 -10.20882 -10.20757 -10.19557 Alpha occ. eigenvalues -- -10.19299 -10.18747 -10.18334 -10.18189 -10.18095 Alpha occ. eigenvalues -- -10.18027 -10.17944 -10.17457 -10.17445 -10.17090 Alpha occ. eigenvalues -- -10.17028 -10.17010 -10.16987 -7.93464 -7.93031 Alpha occ. eigenvalues -- -5.89971 -5.89627 -5.89545 -5.89193 -5.88922 Alpha occ. eigenvalues -- -5.88493 -1.03442 -0.86236 -0.85563 -0.82436 Alpha occ. eigenvalues -- -0.78411 -0.77628 -0.75642 -0.74996 -0.72797 Alpha occ. eigenvalues -- -0.72554 -0.69858 -0.67502 -0.66810 -0.65352 Alpha occ. eigenvalues -- -0.64220 -0.62163 -0.59519 -0.58488 -0.57945 Alpha occ. eigenvalues -- -0.55145 -0.52506 -0.49804 -0.49127 -0.48925 Alpha occ. eigenvalues -- -0.47580 -0.47116 -0.46774 -0.45862 -0.45241 Alpha occ. eigenvalues -- -0.44681 -0.43822 -0.43296 -0.41973 -0.41316 Alpha occ. eigenvalues -- -0.41171 -0.40889 -0.39547 -0.39084 -0.38655 Alpha occ. eigenvalues -- -0.38456 -0.38137 -0.37987 -0.37292 -0.36658 Alpha occ. eigenvalues -- -0.36154 -0.35870 -0.35775 -0.35237 -0.34412 Alpha occ. eigenvalues -- -0.33842 -0.33291 -0.32610 -0.32241 -0.31706 Alpha occ. eigenvalues -- -0.31443 -0.30778 -0.30053 -0.29931 -0.29060 Alpha occ. eigenvalues -- -0.28615 -0.23856 -0.23288 -0.22476 -0.22172 Alpha virt. eigenvalues -- -0.01966 0.00446 0.01972 0.04283 0.06921 Alpha virt. eigenvalues -- 0.07937 0.08075 0.09593 0.10452 0.10844 Alpha virt. eigenvalues -- 0.11730 0.12034 0.12305 0.12573 0.13400 Alpha virt. eigenvalues -- 0.13727 0.14187 0.14423 0.14595 0.15418 Alpha virt. eigenvalues -- 0.16005 0.16788 0.16922 0.17194 0.17473 Alpha virt. eigenvalues -- 0.17890 0.18129 0.19104 0.19403 0.19715 Alpha virt. eigenvalues -- 0.19965 0.20555 0.20755 0.21428 0.21718 Alpha virt. eigenvalues -- 0.22050 0.22237 0.22673 0.22852 0.23630 Alpha virt. eigenvalues -- 0.23968 0.24328 0.24645 0.25496 0.25949 Alpha virt. eigenvalues -- 0.27152 0.27737 0.28223 0.28827 0.28973 Alpha virt. eigenvalues -- 0.31083 0.31848 0.32257 0.33759 0.35645 Alpha virt. eigenvalues -- 0.36283 0.36826 0.38454 0.38723 0.40459 Alpha virt. eigenvalues -- 0.41193 0.42386 0.42913 0.44956 0.46011 Alpha virt. eigenvalues -- 0.46873 0.49252 0.49689 0.50789 0.51494 Alpha virt. eigenvalues -- 0.51782 0.52998 0.54127 0.54853 0.55473 Alpha virt. eigenvalues -- 0.55850 0.56612 0.57164 0.57716 0.57974 Alpha virt. eigenvalues -- 0.58988 0.59665 0.60035 0.60900 0.61423 Alpha virt. eigenvalues -- 0.62294 0.63113 0.63895 0.64663 0.65006 Alpha virt. eigenvalues -- 0.65352 0.65597 0.66603 0.67705 0.67979 Alpha virt. eigenvalues -- 0.68581 0.69163 0.69994 0.70961 0.71897 Alpha virt. eigenvalues -- 0.72597 0.72822 0.73955 0.74659 0.75799 Alpha virt. eigenvalues -- 0.76511 0.77450 0.78808 0.79960 0.80566 Alpha virt. eigenvalues -- 0.81036 0.81952 0.82392 0.82648 0.83200 Alpha virt. eigenvalues -- 0.83616 0.83920 0.84929 0.85226 0.85601 Alpha virt. eigenvalues -- 0.85812 0.86182 0.87225 0.87324 0.87523 Alpha virt. eigenvalues -- 0.87852 0.88781 0.89040 0.89606 0.89918 Alpha virt. eigenvalues -- 0.90412 0.90858 0.91069 0.91702 0.92036 Alpha virt. eigenvalues -- 0.92920 0.93008 0.93344 0.94084 0.95084 Alpha virt. eigenvalues -- 0.95256 0.95719 0.96883 0.97248 0.97585 Alpha virt. eigenvalues -- 0.98340 0.98591 0.98828 0.99549 1.00020 Alpha virt. eigenvalues -- 1.01060 1.01774 1.03419 1.03647 1.05775 Alpha virt. eigenvalues -- 1.06843 1.07111 1.08275 1.08800 1.10444 Alpha virt. eigenvalues -- 1.11381 1.12220 1.13920 1.16386 1.16832 Alpha virt. eigenvalues -- 1.17388 1.18261 1.20409 1.22587 1.23803 Alpha virt. eigenvalues -- 1.25854 1.27520 1.28518 1.30625 1.31963 Alpha virt. eigenvalues -- 1.35636 1.37283 1.39167 1.40930 1.42724 Alpha virt. eigenvalues -- 1.43426 1.44327 1.44605 1.45894 1.46987 Alpha virt. eigenvalues -- 1.47877 1.49313 1.51504 1.52046 1.54525 Alpha virt. eigenvalues -- 1.54972 1.56181 1.58342 1.60282 1.61019 Alpha virt. eigenvalues -- 1.62663 1.63869 1.64609 1.64700 1.67676 Alpha virt. eigenvalues -- 1.69178 1.69784 1.71146 1.71816 1.73031 Alpha virt. eigenvalues -- 1.73940 1.75167 1.75843 1.76935 1.77746 Alpha virt. eigenvalues -- 1.79025 1.79337 1.81378 1.82070 1.82974 Alpha virt. eigenvalues -- 1.83376 1.83687 1.84467 1.85509 1.86421 Alpha virt. eigenvalues -- 1.87610 1.87977 1.88528 1.89980 1.90061 Alpha virt. eigenvalues -- 1.91076 1.91962 1.93068 1.93549 1.94137 Alpha virt. eigenvalues -- 1.95278 1.95593 1.97401 1.98433 1.98859 Alpha virt. eigenvalues -- 1.99916 2.00332 2.00860 2.02731 2.02889 Alpha virt. eigenvalues -- 2.04165 2.04839 2.05796 2.05962 2.06212 Alpha virt. eigenvalues -- 2.06581 2.07053 2.08176 2.08852 2.09645 Alpha virt. eigenvalues -- 2.10754 2.11757 2.12458 2.12944 2.13775 Alpha virt. eigenvalues -- 2.14039 2.14782 2.15869 2.16455 2.17126 Alpha virt. eigenvalues -- 2.17319 2.19020 2.19190 2.19579 2.20669 Alpha virt. eigenvalues -- 2.22351 2.23519 2.24461 2.24988 2.26776 Alpha virt. eigenvalues -- 2.27258 2.28436 2.29190 2.29576 2.30515 Alpha virt. eigenvalues -- 2.30892 2.31802 2.32916 2.33875 2.35208 Alpha virt. eigenvalues -- 2.35616 2.37502 2.38494 2.38957 2.40250 Alpha virt. eigenvalues -- 2.40384 2.41518 2.43662 2.44725 2.44863 Alpha virt. eigenvalues -- 2.45179 2.46501 2.47610 2.48435 2.49154 Alpha virt. eigenvalues -- 2.49738 2.50396 2.51017 2.51543 2.53042 Alpha virt. eigenvalues -- 2.53770 2.54801 2.56379 2.57283 2.58257 Alpha virt. eigenvalues -- 2.60312 2.60952 2.61210 2.62593 2.63220 Alpha virt. eigenvalues -- 2.63630 2.65191 2.65605 2.67147 2.68837 Alpha virt. eigenvalues -- 2.69356 2.69691 2.70416 2.71497 2.72611 Alpha virt. eigenvalues -- 2.73476 2.73719 2.75133 2.76094 2.76760 Alpha virt. eigenvalues -- 2.77180 2.77772 2.79309 2.80221 2.81017 Alpha virt. eigenvalues -- 2.81124 2.81986 2.83179 2.84178 2.85097 Alpha virt. eigenvalues -- 2.86264 2.87230 2.87772 2.88645 2.89746 Alpha virt. eigenvalues -- 2.90068 2.91279 2.91566 2.92895 2.94733 Alpha virt. eigenvalues -- 2.96371 2.97455 2.97749 3.00019 3.02809 Alpha virt. eigenvalues -- 3.03445 3.06228 3.09251 3.11741 3.14253 Alpha virt. eigenvalues -- 3.21231 3.22939 3.24791 3.25815 3.26473 Alpha virt. eigenvalues -- 3.29562 3.31673 3.32077 3.33037 3.35589 Alpha virt. eigenvalues -- 3.36277 3.38263 3.39993 3.43687 3.43868 Alpha virt. eigenvalues -- 3.44998 3.45709 3.46096 3.46879 3.47271 Alpha virt. eigenvalues -- 3.47903 3.48844 3.49575 3.51303 3.51949 Alpha virt. eigenvalues -- 3.52434 3.54046 3.55379 3.57901 3.59307 Alpha virt. eigenvalues -- 3.93307 4.00708 4.13338 4.22438 4.27540 Alpha virt. eigenvalues -- 4.36528 4.37075 4.42953 4.44802 4.47998 Alpha virt. eigenvalues -- 4.50972 4.56069 4.58487 4.62312 4.64288 Alpha virt. eigenvalues -- 4.66105 4.69451 4.71572 4.76659 4.86475 Alpha virt. eigenvalues -- 4.88209 4.90528 4.97540 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.493059 2 C -0.236408 3 C -0.066597 4 C -0.194291 5 C -0.330291 6 C -0.314565 7 C 0.015672 8 C 0.430076 9 C -0.003107 10 C -0.198582 11 C -0.146189 12 C -0.278679 13 C -0.037458 14 C -0.211558 15 C -0.180143 16 C 0.119453 17 C -0.243143 18 C -0.196324 19 H 0.120397 20 C -0.337473 21 S 0.093913 22 C -0.339974 23 C -0.332663 24 S 0.064483 25 H 0.104978 26 H 0.128057 27 H 0.086779 28 H 0.101793 29 H 0.111926 30 H 0.105900 31 H 0.101238 32 H 0.103276 33 H 0.104145 34 H 0.107357 35 H 0.101698 36 H 0.102067 37 H 0.102478 38 H 0.125827 39 H 0.106516 40 H 0.121976 41 H 0.108210 42 H 0.088752 43 H 0.101820 44 H 0.139728 45 H 0.111426 46 H 0.093572 47 H 0.109769 48 H 0.109179 49 H 0.109735 50 H 0.149907 51 H 0.151535 52 H 0.153905 53 H 0.152961 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.493059 2 C -0.003373 3 C 0.020182 4 C 0.019428 5 C -0.019877 6 C -0.001365 7 C 0.015672 8 C 0.430076 9 C -0.003107 10 C 0.005963 11 C 0.086154 12 C -0.278679 13 C 0.082939 14 C 0.018627 15 C -0.091391 16 C 0.119453 17 C -0.001595 18 C 0.008674 20 C -0.008790 21 S 0.093913 22 C -0.038531 23 C -0.025797 24 S 0.064483 APT charges: 1 1 O -0.854899 2 C -0.119006 3 C 0.170568 4 C 0.150089 5 C 0.049949 6 C 0.086493 7 C 0.103410 8 C 0.900418 9 C -0.068862 10 C 0.108164 11 C 0.013439 12 C 0.405719 13 C 0.041377 14 C 0.061018 15 C -0.061212 16 C 0.003191 17 C 0.044152 18 C 0.059346 19 H -0.059158 20 C 0.022355 21 S -0.240022 22 C 0.136553 23 C 0.137303 24 S -0.285403 25 H -0.010417 26 H -0.024582 27 H -0.094669 28 H -0.064846 29 H -0.031321 30 H -0.030728 31 H -0.035412 32 H -0.010282 33 H -0.039268 34 H -0.012273 35 H -0.055168 36 H -0.073686 37 H -0.032814 38 H -0.002985 39 H -0.040563 40 H 0.020039 41 H -0.047939 42 H -0.008050 43 H -0.054932 44 H 0.041024 45 H 0.004495 46 H -0.058235 47 H -0.028803 48 H -0.027003 49 H 0.008801 50 H -0.038215 51 H -0.013181 52 H -0.006281 53 H -0.037690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.854899 2 C -0.154005 3 C 0.075899 4 C 0.053923 5 C -0.026473 6 C -0.020216 7 C 0.103410 8 C 0.900418 9 C -0.068862 10 C 0.001664 11 C -0.030109 12 C 0.405719 13 C -0.017781 14 C 0.033117 15 C -0.069262 16 C 0.003191 17 C 0.030244 18 C 0.005606 20 C -0.024649 21 S -0.240022 22 C 0.085158 23 C 0.093332 24 S -0.285403 Electronic spatial extent (au): = 7667.9353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8307 Y= 1.0332 Z= -1.4394 Tot= 1.9569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -142.8933 YY= -144.8090 ZZ= -162.3174 XY= 8.3493 XZ= -0.6460 YZ= 1.5643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1133 YY= 5.1975 ZZ= -12.3108 XY= 8.3493 XZ= -0.6460 YZ= 1.5643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1948 YYY= -5.5396 ZZZ= -3.0768 XYY= -24.7314 XXY= -33.5985 XXZ= 18.7118 XZZ= 8.8966 YZZ= 6.7363 YYZ= 7.5732 XYZ= -5.8585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6529.5403 YYYY= -2274.7978 ZZZZ= -1370.4491 XXXY= 200.9423 XXXZ= -7.3974 YYYX= 68.3769 YYYZ= 1.5173 ZZZX= 1.1288 ZZZY= 9.7313 XXYY= -1427.4819 XXZZ= -1377.9662 YYZZ= -611.1814 XXYZ= 31.0241 YYXZ= 9.9646 ZZXY= 4.3891 N-N= 2.567256648003D+03 E-N=-9.010017532775D+03 KE= 1.640906853784D+03 Exact polarizability: 341.278 4.025 291.561 13.888 -11.189 273.482 Approx polarizability: 371.564 6.559 349.233 21.265 -21.235 358.514 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -9.8745 0.0021 0.0028 0.0029 1.4563 6.1266 Low frequencies --- 48.4644 58.2674 65.9014 Diagonal vibrational polarizability: 30.2077211 31.4423345 20.9903756 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 48.2306 58.2476 65.7994 Red. masses -- 4.2526 4.4620 3.5623 Frc consts -- 0.0058 0.0089 0.0091 IR Inten -- 0.3932 0.3751 3.9488 Dip. str. -- 32.5264 25.6935 239.4122 Rot. str. -- 3.0966 -0.7074 -2.5151 E-M angle -- 22.1371 110.4616 96.9663 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 -0.10 -0.02 -0.02 -0.04 0.03 0.06 0.06 0.06 2 6 0.03 0.01 0.00 0.00 -0.06 0.05 0.04 0.01 -0.05 3 6 0.07 0.05 -0.02 -0.01 -0.07 0.00 0.03 0.00 -0.04 4 6 0.03 -0.06 0.07 -0.01 -0.02 0.09 0.00 0.01 0.05 5 6 -0.05 0.06 -0.05 -0.01 0.03 0.02 -0.03 -0.08 -0.07 6 6 0.09 0.10 -0.06 -0.02 -0.01 -0.08 -0.03 -0.06 -0.03 7 6 0.04 0.05 -0.03 -0.02 -0.01 -0.03 -0.01 -0.04 -0.03 8 6 0.03 -0.05 0.00 0.00 -0.03 0.04 0.03 0.03 0.02 9 6 0.01 -0.05 0.03 0.00 0.01 0.06 -0.01 0.01 0.04 10 6 0.03 0.01 -0.03 0.00 0.07 -0.10 0.00 0.04 0.02 11 6 -0.06 0.03 -0.05 -0.13 0.09 -0.14 -0.04 0.04 0.01 12 6 -0.04 0.00 -0.01 -0.02 0.04 -0.04 -0.03 0.03 0.03 13 6 0.01 -0.06 0.04 0.00 0.04 0.00 -0.02 0.01 0.05 14 6 0.02 -0.10 0.13 -0.01 0.05 -0.01 -0.03 -0.01 0.08 15 6 0.01 -0.05 0.06 -0.02 0.05 -0.02 -0.04 -0.02 0.04 16 6 0.06 -0.01 0.03 -0.02 0.01 -0.05 -0.03 -0.02 0.02 17 6 0.14 -0.02 0.05 -0.03 -0.04 -0.08 -0.01 0.02 0.05 18 6 0.15 0.03 0.01 -0.02 -0.09 -0.05 0.04 0.03 0.01 19 1 0.06 -0.08 -0.01 0.02 0.07 0.01 0.00 0.00 0.03 20 6 -0.05 -0.03 0.01 0.01 0.06 0.09 -0.03 0.01 0.02 21 16 -0.14 0.01 0.03 0.03 0.12 0.08 -0.07 0.05 0.05 22 6 -0.16 0.04 0.01 0.05 0.02 0.16 0.18 -0.05 -0.15 23 6 -0.10 0.08 -0.05 0.06 -0.05 0.04 0.11 -0.16 -0.18 24 16 0.00 0.02 -0.06 0.07 -0.13 -0.07 -0.01 0.03 -0.01 25 1 -0.01 0.04 0.02 0.01 -0.04 0.08 0.02 -0.02 -0.09 26 1 0.01 0.00 0.01 0.01 -0.10 0.06 0.08 0.05 -0.07 27 1 0.08 0.09 -0.06 -0.01 -0.09 0.01 0.04 0.01 -0.07 28 1 0.11 -0.05 0.16 0.09 0.00 0.23 0.03 0.01 0.08 29 1 -0.04 -0.16 0.08 -0.13 -0.15 0.11 -0.02 -0.03 0.05 30 1 -0.07 0.06 -0.05 -0.01 0.07 0.00 -0.06 -0.11 -0.06 31 1 -0.05 0.11 -0.09 -0.01 0.02 0.03 -0.02 -0.08 -0.11 32 1 -0.09 0.03 -0.03 -0.01 0.04 0.05 -0.02 -0.07 -0.08 33 1 0.07 0.09 -0.06 -0.03 0.03 -0.09 -0.07 -0.09 -0.02 34 1 0.16 0.10 -0.04 -0.03 -0.04 -0.11 -0.03 -0.04 0.00 35 1 0.09 0.15 -0.11 -0.02 -0.04 -0.06 -0.02 -0.07 -0.07 36 1 0.03 0.03 -0.06 -0.03 0.09 -0.15 0.00 0.05 0.01 37 1 0.11 0.03 -0.06 0.12 0.10 -0.14 0.02 0.04 0.01 38 1 -0.12 0.02 -0.02 -0.28 0.09 -0.06 -0.06 0.04 0.02 39 1 -0.07 0.07 -0.12 -0.15 0.13 -0.29 -0.04 0.06 -0.02 40 1 0.07 -0.05 0.23 -0.01 0.04 -0.03 -0.01 0.01 0.12 41 1 -0.03 -0.21 0.16 -0.02 0.06 -0.01 -0.07 -0.06 0.10 42 1 -0.05 -0.04 0.04 -0.02 0.08 0.00 -0.06 -0.04 0.02 43 1 0.18 -0.01 0.04 -0.04 -0.04 -0.12 -0.04 0.01 0.08 44 1 0.15 -0.06 0.09 -0.03 -0.03 -0.08 0.00 0.05 0.08 45 1 0.17 0.02 0.03 -0.02 -0.12 -0.04 0.07 0.06 0.02 46 1 0.19 0.07 -0.01 -0.03 -0.11 -0.08 0.04 0.03 0.00 47 1 0.01 -0.06 -0.02 0.03 0.02 0.13 -0.02 0.01 0.00 48 1 -0.08 0.01 0.08 0.01 0.11 0.13 -0.05 0.00 0.03 49 1 -0.11 -0.03 -0.06 -0.02 0.08 0.05 -0.05 0.00 0.01 50 1 -0.15 0.00 0.05 0.08 -0.07 0.23 0.33 0.09 -0.14 51 1 -0.22 0.08 0.02 0.04 0.09 0.23 0.22 -0.16 -0.24 52 1 -0.10 0.09 -0.06 0.09 -0.13 0.07 0.25 -0.19 -0.28 53 1 -0.11 0.14 -0.09 0.03 0.02 -0.02 -0.01 -0.32 -0.20 4 5 6 A A A Frequencies -- 98.7040 126.8918 156.9806 Red. masses -- 4.1517 4.3551 3.6743 Frc consts -- 0.0238 0.0413 0.0533 IR Inten -- 3.7635 2.8537 1.3327 Dip. str. -- 152.1137 89.7175 33.8691 Rot. str. -- -6.3913 -9.4074 -1.4770 E-M angle -- 118.1812 109.0753 95.2535 Atom AN X Y Z X Y Z X Y Z 1 8 0.10 0.13 0.11 0.00 0.17 0.22 -0.02 0.05 0.05 2 6 0.06 0.04 -0.11 0.03 -0.01 0.11 -0.02 -0.03 -0.05 3 6 0.04 0.02 -0.05 0.01 -0.01 0.00 -0.01 -0.03 -0.03 4 6 -0.09 -0.02 0.09 0.01 0.01 -0.11 -0.07 0.04 -0.06 5 6 0.08 -0.14 -0.09 -0.05 0.11 0.01 0.19 -0.01 0.02 6 6 -0.03 -0.12 0.03 -0.06 0.04 -0.14 0.14 0.01 0.08 7 6 0.03 -0.06 -0.03 -0.04 0.05 -0.03 0.10 -0.02 -0.03 8 6 0.04 0.07 0.03 0.01 0.04 0.13 -0.04 0.02 0.02 9 6 -0.03 0.04 0.06 0.05 -0.06 0.03 -0.03 0.02 0.01 10 6 -0.08 -0.05 0.04 0.01 -0.04 -0.08 -0.07 0.00 -0.05 11 6 -0.06 -0.07 -0.01 0.05 -0.02 0.00 -0.02 0.01 0.01 12 6 0.00 -0.03 -0.01 0.03 -0.04 0.01 -0.03 0.00 0.02 13 6 0.01 0.02 0.03 0.04 -0.06 0.03 0.00 -0.01 0.02 14 6 0.02 0.05 -0.01 -0.02 -0.06 -0.02 0.05 -0.01 0.05 15 6 0.02 0.04 0.00 -0.03 -0.05 -0.08 0.05 0.05 -0.04 16 6 0.00 0.01 0.00 -0.03 0.05 -0.03 0.10 -0.02 -0.11 17 6 -0.02 0.06 0.03 -0.07 0.07 -0.02 0.06 -0.06 -0.15 18 6 0.02 0.07 0.00 0.01 -0.02 -0.03 -0.03 -0.06 -0.09 19 1 0.01 0.04 0.05 0.05 -0.03 0.04 0.00 -0.04 0.00 20 6 -0.05 0.08 0.08 0.13 -0.14 0.03 0.03 0.00 0.04 21 16 0.00 -0.06 -0.04 -0.04 -0.04 0.02 -0.09 0.02 0.06 22 6 -0.13 0.00 0.04 -0.05 -0.01 -0.01 -0.01 0.00 0.00 23 6 -0.06 0.08 0.01 -0.01 0.02 -0.04 -0.03 -0.03 0.00 24 16 0.07 -0.05 -0.07 0.05 0.00 -0.01 -0.06 0.02 0.04 25 1 0.02 -0.03 -0.22 0.02 0.04 0.16 -0.04 -0.06 -0.09 26 1 0.14 0.15 -0.16 0.06 -0.10 0.14 0.02 0.01 -0.07 27 1 0.05 0.02 -0.06 0.03 -0.04 -0.02 -0.04 -0.03 0.03 28 1 -0.10 0.00 0.14 -0.03 -0.03 -0.24 -0.10 0.02 -0.12 29 1 -0.12 -0.06 0.09 0.01 0.16 -0.11 -0.07 0.11 -0.06 30 1 0.06 -0.20 -0.06 -0.13 0.18 -0.02 0.25 -0.01 0.02 31 1 0.10 -0.16 -0.11 -0.02 0.04 -0.02 0.18 -0.03 0.09 32 1 0.12 -0.11 -0.14 -0.01 0.14 0.12 0.21 0.01 -0.03 33 1 -0.04 -0.16 0.05 -0.08 0.12 -0.17 0.34 0.09 0.08 34 1 -0.08 -0.08 0.06 -0.07 -0.01 -0.21 0.05 -0.04 -0.03 35 1 -0.01 -0.16 0.02 -0.04 -0.01 -0.12 0.06 0.02 0.29 36 1 -0.12 -0.08 0.04 0.00 -0.01 -0.12 -0.09 0.01 -0.08 37 1 -0.06 -0.04 0.03 -0.01 -0.10 -0.08 -0.08 -0.06 -0.05 38 1 -0.09 -0.08 0.00 0.09 0.02 -0.02 0.02 0.05 0.00 39 1 -0.06 -0.10 -0.04 0.05 -0.03 0.04 -0.01 -0.02 0.05 40 1 0.01 0.03 -0.05 0.01 -0.07 -0.01 0.13 0.01 0.11 41 1 0.04 0.09 -0.02 -0.07 -0.05 0.01 -0.01 -0.09 0.09 42 1 0.03 0.04 0.00 -0.05 -0.10 -0.12 0.00 0.10 -0.03 43 1 -0.08 0.05 0.07 -0.17 0.05 -0.03 0.09 -0.05 -0.16 44 1 -0.02 0.12 0.03 -0.05 0.16 0.01 0.05 -0.09 -0.20 45 1 0.04 0.11 0.00 0.06 -0.05 0.01 -0.09 -0.09 -0.12 46 1 0.00 0.05 0.00 0.00 -0.07 -0.11 -0.03 -0.04 -0.04 47 1 -0.12 0.13 0.09 0.08 -0.09 0.03 -0.11 0.10 0.07 48 1 -0.07 0.02 0.05 0.17 -0.20 -0.07 0.06 -0.12 -0.09 49 1 0.02 0.11 0.11 0.19 -0.18 0.14 0.18 0.02 0.18 50 1 -0.20 -0.09 0.06 -0.04 -0.02 0.01 0.03 0.04 0.00 51 1 -0.20 0.08 0.09 -0.09 0.00 -0.01 0.00 -0.04 -0.03 52 1 -0.12 0.10 0.04 0.00 0.04 -0.05 0.01 -0.04 -0.03 53 1 -0.01 0.19 -0.01 -0.03 0.04 -0.05 -0.07 -0.08 -0.01 7 8 9 A A A Frequencies -- 172.2200 180.6063 191.7958 Red. masses -- 5.6171 3.8422 2.0451 Frc consts -- 0.0982 0.0738 0.0443 IR Inten -- 0.6857 0.4010 1.1530 Dip. str. -- 15.8836 8.8579 23.9835 Rot. str. -- 3.1905 2.3035 -2.5537 E-M angle -- 29.3753 51.8459 107.5979 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.00 -0.11 0.09 -0.02 -0.06 0.05 0.12 0.08 2 6 -0.03 0.01 -0.03 0.07 0.04 -0.01 0.04 0.00 -0.03 3 6 -0.08 -0.02 -0.01 0.04 0.01 0.04 -0.02 -0.05 0.02 4 6 0.01 0.05 -0.03 0.10 -0.05 0.04 0.02 -0.02 0.04 5 6 -0.06 0.01 0.00 0.15 0.08 0.13 -0.05 0.04 0.05 6 6 0.02 0.04 0.03 -0.10 -0.08 -0.01 0.07 0.05 0.01 7 6 -0.03 -0.01 -0.01 0.02 0.04 0.04 0.00 -0.02 0.01 8 6 -0.01 0.04 -0.06 0.08 -0.01 -0.06 0.04 0.04 0.01 9 6 0.00 0.05 -0.04 0.04 -0.03 -0.04 0.00 -0.01 0.00 10 6 0.00 -0.02 0.12 0.10 0.01 0.03 0.02 0.00 -0.02 11 6 0.07 -0.03 0.12 0.03 0.01 -0.01 -0.01 0.01 -0.02 12 6 0.07 -0.02 0.10 -0.02 -0.03 0.00 0.00 0.00 -0.01 13 6 0.02 0.01 0.05 -0.01 -0.03 0.00 0.01 -0.02 0.00 14 6 -0.01 0.00 0.02 0.01 0.02 -0.05 0.01 -0.02 -0.01 15 6 -0.02 0.00 -0.02 0.02 0.08 -0.06 0.01 -0.03 -0.01 16 6 -0.01 -0.04 -0.05 -0.01 0.13 -0.01 0.01 -0.05 -0.02 17 6 -0.04 -0.06 -0.07 -0.08 0.13 -0.02 -0.01 -0.07 -0.04 18 6 -0.12 -0.02 -0.03 -0.03 0.03 0.00 -0.08 -0.04 0.00 19 1 -0.05 -0.03 0.06 -0.03 -0.01 0.02 0.02 -0.02 0.00 20 6 -0.07 0.03 -0.10 -0.04 -0.01 -0.08 -0.09 0.01 -0.05 21 16 -0.08 -0.03 0.13 -0.10 -0.02 0.04 0.02 0.00 -0.02 22 6 -0.06 0.01 0.05 -0.05 -0.05 0.02 0.01 0.00 -0.02 23 6 0.06 0.04 -0.16 -0.05 -0.08 -0.02 -0.01 0.01 0.03 24 16 0.24 0.00 -0.03 -0.05 -0.05 0.02 -0.03 0.01 0.00 25 1 0.01 0.00 -0.04 0.08 0.02 -0.03 0.07 -0.06 -0.07 26 1 -0.03 0.02 -0.03 0.03 0.06 -0.02 0.07 0.05 -0.05 27 1 -0.08 -0.06 0.03 0.04 -0.03 0.06 -0.02 -0.09 0.05 28 1 -0.08 0.04 -0.11 0.14 -0.03 0.11 0.06 -0.01 0.10 29 1 0.11 0.12 -0.05 0.09 -0.13 0.04 -0.03 -0.09 0.05 30 1 0.04 0.00 0.02 0.35 0.11 0.13 0.24 0.01 0.08 31 1 -0.11 0.11 0.06 0.09 0.11 0.33 -0.19 0.28 0.23 32 1 -0.13 -0.05 -0.06 0.12 0.04 0.03 -0.24 -0.12 -0.12 33 1 0.01 -0.02 0.05 -0.15 -0.04 -0.03 -0.11 -0.14 0.05 34 1 0.07 0.07 0.10 -0.21 -0.08 -0.06 0.25 0.15 0.23 35 1 0.00 0.11 -0.01 -0.05 -0.21 0.01 0.10 0.19 -0.25 36 1 0.03 -0.04 0.18 0.12 0.01 0.05 0.01 0.01 -0.04 37 1 -0.10 -0.01 0.15 0.11 0.05 0.03 0.06 0.00 -0.03 38 1 0.11 -0.03 0.10 0.01 -0.02 0.00 -0.03 0.01 -0.01 39 1 0.08 -0.07 0.16 0.02 0.07 -0.02 -0.01 0.02 -0.05 40 1 0.00 0.00 0.02 0.04 -0.01 -0.08 0.00 -0.02 -0.02 41 1 -0.04 0.01 0.04 0.01 0.03 -0.06 0.01 0.00 -0.01 42 1 -0.04 0.02 -0.01 0.02 0.04 -0.08 0.01 -0.01 0.01 43 1 0.01 -0.05 -0.06 -0.16 0.12 -0.05 0.03 -0.06 -0.03 44 1 -0.06 -0.10 -0.12 -0.07 0.20 -0.03 -0.02 -0.10 -0.08 45 1 -0.18 -0.01 -0.08 0.00 0.02 0.02 -0.13 -0.02 -0.04 46 1 -0.14 0.00 0.03 -0.06 -0.04 -0.04 -0.10 -0.03 0.06 47 1 -0.03 0.03 -0.15 0.02 -0.05 -0.12 0.05 -0.08 -0.10 48 1 -0.11 0.03 -0.05 -0.09 0.03 0.01 -0.15 0.12 0.11 49 1 -0.12 0.02 -0.14 -0.12 0.00 -0.17 -0.26 0.00 -0.20 50 1 0.01 -0.09 0.16 -0.02 -0.06 0.05 0.00 0.03 -0.05 51 1 -0.21 0.08 0.05 -0.06 -0.04 0.03 0.03 -0.02 -0.03 52 1 0.18 0.03 -0.26 0.00 -0.09 -0.06 -0.04 0.02 0.05 53 1 -0.07 0.06 -0.28 -0.10 -0.10 -0.05 0.03 0.01 0.06 10 11 12 A A A Frequencies -- 206.6432 224.1298 235.7496 Red. masses -- 1.9034 1.6852 3.5598 Frc consts -- 0.0479 0.0499 0.1166 IR Inten -- 0.4339 0.2512 0.9992 Dip. str. -- 8.3776 4.4710 16.9095 Rot. str. -- -8.3534 1.0890 1.9094 E-M angle -- 137.9507 79.9779 73.1379 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.01 0.05 -0.02 -0.04 0.02 -0.01 0.12 0.00 2 6 -0.01 0.03 -0.01 -0.03 0.02 0.00 0.05 -0.04 0.03 3 6 -0.04 0.03 -0.02 -0.02 0.04 -0.01 0.03 -0.06 0.02 4 6 0.07 -0.04 0.07 0.05 0.00 0.01 0.04 0.10 -0.04 5 6 -0.05 -0.03 -0.06 0.02 -0.03 -0.07 -0.07 0.00 0.01 6 6 0.06 0.08 0.13 0.01 0.03 0.05 0.07 0.02 -0.06 7 6 -0.02 0.01 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.01 8 6 0.01 -0.01 0.02 -0.02 -0.03 0.03 0.02 0.06 -0.02 9 6 0.02 -0.04 0.01 0.01 -0.02 0.02 0.02 0.08 -0.04 10 6 0.07 0.02 0.05 0.04 0.02 0.06 0.03 0.04 0.12 11 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.06 0.00 0.03 12 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.02 -0.04 13 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.03 14 6 -0.02 -0.01 -0.05 -0.01 0.01 -0.04 0.01 0.08 -0.02 15 6 -0.01 -0.04 -0.05 0.00 0.00 -0.04 0.02 0.04 0.09 16 6 -0.01 -0.02 -0.03 0.00 0.01 -0.02 0.02 -0.06 0.05 17 6 -0.05 0.03 -0.02 0.01 0.01 -0.02 0.04 -0.08 0.04 18 6 -0.04 0.02 -0.03 -0.04 0.06 0.00 0.05 -0.07 0.03 19 1 0.00 0.01 0.01 0.00 0.03 0.00 -0.03 0.07 -0.02 20 6 -0.01 -0.05 -0.01 0.10 -0.04 0.06 0.05 0.07 -0.03 21 16 0.00 0.01 -0.01 -0.02 0.01 0.00 -0.05 0.00 -0.04 22 6 0.00 0.00 0.01 -0.02 -0.01 0.03 -0.08 -0.07 0.07 23 6 0.00 -0.01 0.00 -0.01 -0.04 -0.01 -0.06 -0.12 -0.04 24 16 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 -0.07 -0.09 -0.03 25 1 -0.03 0.02 -0.02 -0.06 0.02 -0.02 0.11 -0.02 0.08 26 1 0.01 0.03 -0.01 -0.01 0.03 -0.01 0.02 -0.08 0.05 27 1 -0.03 0.01 -0.02 -0.02 0.04 -0.01 0.04 -0.05 0.02 28 1 0.12 -0.03 0.11 0.04 -0.01 -0.02 -0.05 0.09 -0.15 29 1 0.07 -0.10 0.07 0.08 0.02 0.01 0.15 0.19 -0.06 30 1 -0.16 -0.05 -0.06 0.05 -0.11 -0.03 -0.24 0.05 -0.02 31 1 0.00 -0.08 -0.16 0.00 0.00 -0.06 -0.01 -0.08 -0.12 32 1 -0.01 0.01 -0.02 0.01 -0.04 -0.14 -0.02 0.04 0.16 33 1 0.47 0.30 0.10 -0.29 -0.31 0.14 0.14 0.13 -0.09 34 1 -0.12 -0.07 -0.14 0.23 0.24 0.42 0.08 -0.06 -0.16 35 1 -0.09 0.07 0.57 0.10 0.18 -0.38 0.04 0.03 0.02 36 1 0.09 0.01 0.09 0.07 0.00 0.11 0.07 -0.02 0.24 37 1 0.09 0.08 0.06 0.02 0.07 0.07 -0.08 0.13 0.17 38 1 -0.03 -0.03 0.00 0.02 -0.03 0.00 0.14 -0.07 -0.02 39 1 0.00 0.05 -0.05 0.02 0.03 0.01 0.06 0.02 0.11 40 1 -0.04 -0.02 -0.09 -0.02 0.00 -0.07 -0.06 0.07 -0.07 41 1 -0.02 0.04 -0.06 0.00 0.05 -0.05 0.10 0.12 -0.06 42 1 -0.01 -0.06 -0.07 0.00 -0.02 -0.04 0.06 0.07 0.14 43 1 -0.09 0.01 0.01 0.08 0.03 -0.02 0.04 -0.08 0.04 44 1 -0.05 0.06 -0.03 0.00 -0.05 -0.05 0.04 -0.07 0.05 45 1 -0.03 0.01 -0.02 -0.09 0.09 -0.05 0.06 -0.07 0.04 46 1 -0.04 0.02 -0.04 -0.06 0.07 0.07 0.07 -0.06 0.01 47 1 0.05 -0.08 -0.04 0.03 0.00 0.10 0.09 0.02 -0.01 48 1 -0.03 0.00 0.05 0.15 -0.09 -0.04 0.07 0.13 -0.02 49 1 -0.08 -0.06 -0.06 0.18 -0.05 0.16 0.01 0.06 -0.06 50 1 0.00 -0.01 0.01 -0.01 -0.05 0.05 -0.09 -0.18 0.14 51 1 0.00 0.01 0.02 -0.03 0.02 0.06 -0.10 0.04 0.16 52 1 0.00 -0.01 0.01 0.02 -0.06 -0.03 0.02 -0.15 -0.09 53 1 0.00 0.00 0.00 -0.05 -0.04 -0.04 -0.15 -0.12 -0.11 13 14 15 A A A Frequencies -- 246.6253 270.4036 271.4647 Red. masses -- 2.9937 2.1632 2.9406 Frc consts -- 0.1073 0.0932 0.1277 IR Inten -- 0.7156 0.6477 3.6628 Dip. str. -- 11.5753 9.5558 53.8277 Rot. str. -- 0.8762 -3.0842 13.3640 E-M angle -- 81.8373 106.0130 62.4409 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.04 0.07 -0.04 0.06 -0.02 0.17 -0.06 -0.06 2 6 -0.06 -0.04 -0.05 0.00 0.02 0.03 0.07 0.07 -0.07 3 6 0.01 0.01 -0.03 -0.02 0.01 0.01 -0.03 -0.01 0.00 4 6 0.00 -0.01 0.01 0.05 0.01 0.03 -0.05 -0.01 -0.02 5 6 0.09 0.04 0.07 0.02 0.00 -0.01 -0.05 0.06 0.07 6 6 -0.01 -0.04 -0.05 -0.06 -0.03 0.00 -0.03 0.04 0.00 7 6 0.02 -0.01 -0.02 0.00 0.02 0.00 -0.06 0.00 0.01 8 6 -0.07 -0.04 0.01 0.00 0.04 -0.01 0.08 0.04 -0.04 9 6 -0.05 -0.04 -0.01 0.02 0.02 -0.02 0.02 0.02 0.00 10 6 -0.03 0.02 0.19 0.05 0.02 0.06 -0.05 -0.05 0.03 11 6 -0.02 -0.02 0.04 0.01 0.00 -0.01 0.01 -0.05 0.01 12 6 -0.03 0.03 -0.04 0.00 0.01 -0.02 0.00 0.00 -0.04 13 6 -0.04 -0.01 -0.03 0.02 -0.02 0.00 0.03 -0.01 -0.03 14 6 -0.02 -0.05 0.02 0.01 -0.09 0.17 -0.04 -0.08 0.05 15 6 -0.01 -0.06 -0.01 -0.02 0.02 0.00 -0.05 -0.08 -0.01 16 6 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 -0.04 0.00 17 6 0.03 0.02 0.03 0.01 -0.02 -0.06 -0.04 -0.03 0.01 18 6 0.07 0.01 0.00 -0.07 0.01 -0.02 -0.06 0.01 0.01 19 1 -0.01 -0.02 -0.05 0.06 -0.07 -0.06 0.06 -0.02 -0.05 20 6 -0.04 -0.11 -0.04 0.01 0.04 -0.02 0.13 0.07 0.10 21 16 0.05 0.08 -0.03 0.00 -0.02 -0.03 0.00 0.04 -0.01 22 6 0.03 0.05 0.04 0.03 -0.01 -0.06 0.01 0.02 0.03 23 6 0.03 0.03 -0.01 0.00 0.02 0.07 0.00 -0.01 0.00 24 16 0.01 0.00 -0.07 0.00 -0.05 -0.03 -0.03 0.00 -0.03 25 1 -0.12 -0.06 -0.10 0.02 0.05 0.07 0.11 0.00 -0.12 26 1 -0.04 0.01 -0.08 -0.02 -0.02 0.06 0.08 0.14 -0.10 27 1 0.00 0.07 -0.05 -0.03 -0.03 0.04 -0.01 -0.06 -0.01 28 1 -0.04 -0.03 -0.08 0.05 0.02 0.04 -0.10 0.00 -0.05 29 1 0.12 0.05 -0.02 0.09 -0.02 0.02 -0.02 0.02 -0.02 30 1 0.39 0.06 0.08 -0.23 0.04 -0.04 0.17 0.07 0.08 31 1 -0.02 0.18 0.31 0.12 -0.18 -0.17 -0.15 0.19 0.24 32 1 -0.01 -0.05 -0.08 0.15 0.11 0.14 -0.15 -0.03 -0.04 33 1 0.02 0.03 -0.07 -0.11 -0.05 0.01 0.10 0.14 -0.02 34 1 -0.06 -0.08 -0.12 -0.09 0.00 0.03 -0.07 -0.03 -0.11 35 1 0.00 -0.09 0.02 -0.03 -0.07 -0.03 -0.07 0.03 0.15 36 1 0.07 -0.05 0.36 0.08 -0.01 0.12 -0.04 -0.06 0.06 37 1 -0.15 0.17 0.25 0.04 0.09 0.08 -0.10 -0.04 0.05 38 1 -0.03 -0.12 0.03 -0.03 -0.05 0.00 0.08 -0.07 -0.02 39 1 -0.03 -0.03 0.03 0.00 0.04 -0.05 0.03 -0.10 0.08 40 1 0.00 -0.01 0.08 0.17 0.02 0.39 -0.01 -0.02 0.15 41 1 -0.04 -0.11 0.04 -0.13 -0.34 0.26 -0.10 -0.17 0.09 42 1 -0.01 -0.11 -0.05 -0.10 0.06 -0.01 -0.08 -0.06 -0.02 43 1 0.00 0.01 0.04 0.08 0.00 -0.09 -0.01 -0.03 0.03 44 1 0.04 0.04 0.05 0.00 -0.09 -0.08 -0.04 -0.05 0.00 45 1 0.10 0.00 0.03 -0.15 0.03 -0.07 -0.07 0.01 0.00 46 1 0.09 0.02 -0.04 -0.10 0.02 0.06 -0.06 0.02 0.02 47 1 -0.05 -0.08 -0.10 -0.02 0.05 -0.01 -0.07 0.17 0.22 48 1 -0.04 -0.17 -0.09 -0.01 0.03 -0.02 0.20 -0.05 -0.09 49 1 -0.04 -0.16 0.01 0.03 0.07 -0.02 0.35 0.11 0.27 50 1 0.02 0.00 0.06 0.00 0.07 -0.12 0.01 -0.02 0.05 51 1 0.02 0.10 0.08 0.09 -0.08 -0.09 0.01 0.04 0.06 52 1 0.03 -0.02 0.02 -0.13 0.06 0.16 0.02 -0.04 0.00 53 1 0.02 0.06 -0.03 0.12 0.08 0.15 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 285.9140 288.5671 291.7564 Red. masses -- 2.1352 2.6125 2.0938 Frc consts -- 0.1028 0.1282 0.1050 IR Inten -- 2.9565 1.5842 2.6049 Dip. str. -- 41.2530 21.9014 35.6187 Rot. str. -- -7.9706 11.5828 6.1972 E-M angle -- 119.7133 9.0575 64.3786 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 -0.02 -0.01 0.03 -0.01 0.04 0.09 -0.02 0.02 2 6 -0.03 -0.01 -0.02 -0.01 0.04 0.00 0.02 0.03 -0.06 3 6 -0.01 0.01 -0.05 -0.03 0.03 0.00 -0.01 0.00 0.02 4 6 0.04 0.08 -0.01 0.02 0.01 0.00 0.01 0.01 -0.02 5 6 0.01 0.00 0.00 0.03 0.01 0.01 0.01 0.03 0.05 6 6 0.00 0.00 0.01 -0.08 -0.02 0.02 -0.01 0.02 -0.02 7 6 -0.02 -0.02 -0.04 -0.02 0.02 0.00 -0.02 0.01 0.02 8 6 -0.03 0.00 0.01 0.00 0.01 0.03 0.03 0.00 -0.01 9 6 0.01 0.05 0.02 0.00 -0.01 0.02 -0.01 -0.02 0.01 10 6 0.05 0.07 -0.04 0.03 0.03 -0.06 0.00 0.04 0.01 11 6 0.00 0.08 -0.01 0.00 0.05 0.01 -0.06 0.04 0.00 12 6 -0.01 0.02 0.04 -0.02 0.01 0.03 -0.03 0.01 0.03 13 6 -0.01 0.05 0.04 -0.02 0.00 0.04 -0.05 0.02 0.04 14 6 -0.04 0.03 0.06 -0.03 -0.01 0.07 -0.05 0.07 -0.05 15 6 -0.04 -0.01 0.01 -0.04 0.02 0.03 -0.03 0.04 0.06 16 6 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.03 17 6 0.00 0.01 0.02 0.07 -0.07 -0.05 0.06 -0.09 -0.01 18 6 0.04 0.02 -0.01 -0.03 0.02 -0.01 -0.02 0.00 0.02 19 1 -0.02 0.04 0.04 0.00 -0.01 0.02 -0.07 0.05 0.08 20 6 0.07 0.01 0.04 -0.03 -0.04 -0.02 0.00 -0.11 -0.04 21 16 -0.01 -0.08 -0.03 0.09 -0.03 -0.07 -0.02 -0.02 0.01 22 6 -0.02 -0.06 -0.06 -0.08 -0.03 0.11 0.02 0.00 -0.07 23 6 -0.02 -0.01 0.03 0.00 -0.07 -0.13 0.00 0.04 0.05 24 16 0.03 -0.05 0.02 -0.01 0.04 0.03 0.03 -0.03 -0.01 25 1 -0.05 -0.01 -0.04 -0.03 0.02 -0.03 0.00 -0.03 -0.13 26 1 0.01 0.00 -0.03 0.01 0.06 -0.02 0.04 0.13 -0.10 27 1 0.00 0.04 -0.09 -0.02 0.01 0.00 -0.01 -0.01 0.03 28 1 0.05 0.07 -0.03 0.07 0.00 0.02 0.01 -0.01 -0.07 29 1 0.03 0.11 0.00 -0.02 0.00 0.01 0.04 0.04 -0.03 30 1 0.48 -0.07 0.06 0.00 0.02 0.00 -0.13 0.10 0.01 31 1 -0.18 0.31 0.32 0.05 -0.05 0.01 0.08 -0.12 -0.02 32 1 -0.21 -0.19 -0.31 0.08 0.05 0.03 0.12 0.13 0.16 33 1 0.12 0.07 0.00 -0.05 0.00 0.01 -0.02 0.05 -0.03 34 1 -0.06 -0.04 -0.08 -0.15 -0.03 -0.02 0.00 0.00 -0.04 35 1 -0.04 -0.01 0.14 -0.07 -0.09 0.08 -0.02 0.01 -0.01 36 1 0.02 0.09 -0.08 0.00 0.07 -0.14 0.04 0.04 0.04 37 1 0.08 0.05 -0.05 0.09 -0.03 -0.09 -0.02 0.07 0.03 38 1 -0.04 0.09 0.01 0.01 0.08 0.01 -0.13 0.03 0.03 39 1 -0.02 0.13 -0.04 0.00 0.07 0.01 -0.07 0.08 -0.07 40 1 -0.04 0.06 0.09 0.01 0.01 0.12 -0.12 0.00 -0.19 41 1 -0.07 0.01 0.07 -0.07 -0.06 0.09 0.05 0.21 -0.11 42 1 -0.04 -0.05 -0.01 -0.07 0.06 0.04 0.01 0.07 0.10 43 1 -0.02 0.00 0.04 0.23 -0.02 -0.09 0.21 -0.05 -0.05 44 1 0.01 0.03 0.05 0.06 -0.23 -0.06 0.05 -0.24 -0.03 45 1 0.07 0.02 0.01 -0.11 0.02 -0.06 -0.09 0.00 -0.03 46 1 0.06 0.03 -0.04 -0.02 0.07 0.08 -0.01 0.04 0.08 47 1 0.11 -0.04 0.05 -0.05 -0.01 -0.06 -0.18 0.08 -0.11 48 1 0.11 0.06 0.03 -0.06 -0.09 -0.02 -0.01 -0.35 -0.23 49 1 0.02 -0.03 0.04 -0.02 -0.05 0.00 0.19 -0.13 0.16 50 1 -0.04 -0.01 -0.10 -0.11 -0.27 0.24 0.02 0.11 -0.14 51 1 0.01 -0.09 -0.08 -0.20 0.17 0.25 0.07 -0.09 -0.14 52 1 -0.09 0.05 0.05 0.21 -0.13 -0.27 -0.11 0.08 0.11 53 1 0.05 0.01 0.08 -0.22 -0.14 -0.27 0.10 0.08 0.11 19 20 21 A A A Frequencies -- 311.4266 317.7080 337.1109 Red. masses -- 2.7618 2.1694 2.6961 Frc consts -- 0.1578 0.1290 0.1805 IR Inten -- 2.4826 0.5091 0.5251 Dip. str. -- 31.8018 6.3925 6.2135 Rot. str. -- 11.3901 -1.7292 -2.9913 E-M angle -- 56.1639 108.2161 105.4036 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 0.08 0.04 0.07 -0.05 0.03 0.03 -0.09 0.07 2 6 -0.07 0.02 -0.06 0.03 0.04 0.11 -0.06 -0.02 -0.12 3 6 -0.03 0.05 -0.03 0.01 0.03 0.00 -0.04 -0.01 0.03 4 6 0.04 -0.06 0.05 -0.03 0.04 -0.06 0.02 0.07 -0.01 5 6 0.00 0.03 0.02 0.00 -0.03 -0.05 -0.04 0.00 -0.01 6 6 -0.09 -0.04 -0.05 -0.09 -0.04 0.09 0.00 0.01 -0.04 7 6 -0.03 0.01 -0.01 -0.03 0.03 -0.01 0.00 0.00 0.02 8 6 -0.05 -0.02 -0.01 0.03 0.02 0.05 -0.05 -0.06 0.05 9 6 0.01 -0.02 -0.02 0.00 0.00 0.02 -0.04 -0.01 0.06 10 6 0.06 -0.03 -0.02 -0.04 -0.03 0.00 0.05 0.01 -0.06 11 6 0.08 -0.03 -0.02 0.04 -0.04 0.02 0.19 0.00 0.01 12 6 0.04 -0.03 -0.03 -0.01 0.00 -0.02 0.02 -0.01 -0.04 13 6 0.02 -0.03 -0.07 -0.01 0.01 0.01 0.00 -0.01 0.00 14 6 0.01 -0.03 -0.11 -0.02 0.02 -0.01 0.05 0.02 0.06 15 6 0.01 -0.04 0.01 -0.02 0.04 0.00 0.03 0.09 0.04 16 6 0.00 -0.05 0.01 -0.02 0.04 -0.01 0.01 0.02 0.02 17 6 0.13 -0.10 0.01 0.08 -0.05 -0.05 -0.06 0.02 0.01 18 6 0.00 0.08 0.03 0.04 -0.01 -0.03 -0.04 -0.02 0.01 19 1 0.01 -0.02 -0.05 0.00 0.03 0.02 0.03 -0.01 -0.02 20 6 0.03 0.10 0.07 -0.02 -0.03 -0.02 -0.09 -0.02 0.04 21 16 -0.04 0.00 0.05 -0.02 0.04 0.01 -0.01 0.03 -0.02 22 6 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 23 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.00 0.02 24 16 0.00 0.01 0.01 -0.01 -0.02 -0.05 0.00 -0.03 -0.04 25 1 -0.12 0.00 -0.10 0.07 0.11 0.20 -0.16 -0.17 -0.32 26 1 -0.04 0.07 -0.08 0.01 -0.08 0.16 0.03 0.23 -0.23 27 1 -0.03 0.09 -0.05 0.03 0.00 -0.03 -0.06 0.02 0.06 28 1 0.09 -0.03 0.14 -0.08 0.01 -0.16 0.05 0.04 -0.08 29 1 0.00 -0.15 0.05 0.00 0.15 -0.06 0.01 0.14 0.00 30 1 0.07 0.05 0.01 0.15 -0.13 0.00 -0.09 -0.03 0.00 31 1 -0.02 0.04 0.09 -0.07 0.10 0.03 -0.03 0.01 -0.06 32 1 0.00 0.03 0.00 -0.10 -0.11 -0.20 -0.05 0.00 -0.01 33 1 -0.03 0.09 -0.09 -0.04 -0.06 0.10 -0.02 0.06 -0.06 34 1 -0.22 -0.11 -0.19 -0.18 -0.01 0.08 0.01 -0.02 -0.08 35 1 -0.09 -0.18 0.10 -0.09 -0.10 0.15 0.01 -0.01 -0.05 36 1 0.03 -0.03 -0.04 -0.04 -0.04 0.02 -0.04 0.01 -0.14 37 1 0.11 -0.04 -0.04 -0.10 -0.06 0.02 0.09 -0.08 -0.09 38 1 0.10 -0.03 -0.04 0.16 -0.04 -0.03 0.44 0.02 -0.10 39 1 0.08 -0.04 0.01 0.07 -0.08 0.15 0.23 -0.04 0.28 40 1 -0.06 -0.06 -0.18 -0.01 0.01 -0.03 0.12 0.03 0.10 41 1 0.09 0.06 -0.15 -0.02 0.04 -0.02 0.04 -0.06 0.07 42 1 0.05 0.04 0.08 -0.02 0.05 0.01 0.03 0.11 0.05 43 1 0.34 -0.05 0.02 0.20 -0.01 -0.13 -0.12 0.01 0.01 44 1 0.11 -0.30 -0.01 0.08 -0.19 -0.03 -0.05 0.08 0.00 45 1 -0.11 0.13 -0.06 0.01 -0.05 -0.04 -0.01 -0.05 0.04 46 1 0.01 0.17 0.17 0.07 0.02 -0.01 -0.03 -0.04 -0.04 47 1 0.02 0.05 0.17 0.22 -0.22 -0.05 -0.13 0.05 -0.01 48 1 0.03 0.18 0.13 -0.03 0.21 0.18 -0.15 -0.09 0.05 49 1 0.03 0.18 -0.02 -0.28 -0.08 -0.21 -0.07 0.01 0.03 50 1 0.03 0.05 -0.02 0.03 0.07 -0.04 0.01 0.02 -0.01 51 1 0.01 -0.03 -0.04 0.06 -0.02 -0.04 0.04 0.00 0.00 52 1 0.00 0.02 0.01 -0.05 0.01 0.08 -0.04 -0.01 0.06 53 1 0.01 0.00 0.02 0.05 0.05 0.05 0.04 0.03 0.04 22 23 24 A A A Frequencies -- 354.9813 358.3567 373.5760 Red. masses -- 2.0755 2.1382 2.0333 Frc consts -- 0.1541 0.1618 0.1672 IR Inten -- 6.1143 5.3103 1.2504 Dip. str. -- 68.7149 59.1165 13.3528 Rot. str. -- -8.2999 2.2277 1.2682 E-M angle -- 119.2694 81.9656 85.2217 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.06 -0.02 0.00 0.03 0.02 0.04 0.01 0.03 2 6 0.00 0.04 -0.03 0.00 -0.04 -0.10 -0.02 -0.02 -0.06 3 6 -0.02 0.02 -0.02 0.01 -0.02 0.03 -0.01 0.00 -0.03 4 6 -0.05 0.07 0.01 0.01 -0.07 -0.06 -0.01 0.01 -0.01 5 6 0.02 0.03 0.05 0.00 0.00 -0.02 0.07 0.05 0.08 6 6 0.03 -0.04 -0.08 0.01 0.03 -0.02 -0.01 0.03 0.09 7 6 0.04 -0.03 -0.01 0.01 0.02 0.02 -0.03 0.01 -0.01 8 6 -0.01 0.03 0.03 -0.01 -0.06 -0.05 -0.01 -0.01 -0.02 9 6 -0.02 0.04 0.05 0.01 -0.06 -0.05 -0.02 0.00 -0.02 10 6 -0.05 0.04 0.01 -0.01 -0.05 0.01 0.00 0.02 -0.02 11 6 -0.02 0.02 0.00 -0.07 -0.02 0.02 0.04 0.03 0.03 12 6 0.00 0.01 0.00 -0.03 0.00 0.02 -0.01 0.02 0.01 13 6 0.02 0.02 0.03 -0.04 0.01 -0.02 -0.03 0.00 -0.03 14 6 0.04 0.01 -0.01 -0.02 0.03 0.05 -0.09 -0.04 -0.02 15 6 0.06 -0.10 -0.06 -0.02 0.13 0.08 -0.08 -0.07 -0.03 16 6 0.05 -0.06 -0.03 -0.01 0.07 0.03 -0.05 -0.01 -0.02 17 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 18 6 -0.09 0.09 0.02 -0.03 -0.01 0.02 0.10 -0.05 -0.04 19 1 0.03 0.02 0.02 -0.04 0.01 -0.03 -0.03 0.01 -0.03 20 6 0.02 -0.06 0.03 0.12 -0.04 0.02 -0.01 0.06 0.03 21 16 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.02 22 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 23 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 24 16 0.00 -0.01 0.01 0.01 0.02 0.00 0.04 -0.02 0.02 25 1 -0.01 0.05 -0.02 -0.01 -0.15 -0.21 -0.02 -0.05 -0.09 26 1 0.03 0.04 -0.03 0.00 0.13 -0.17 -0.01 0.03 -0.08 27 1 -0.02 0.01 0.00 -0.01 -0.01 0.06 -0.01 0.04 -0.07 28 1 -0.04 0.06 -0.03 -0.02 -0.07 -0.08 0.02 0.01 0.00 29 1 -0.05 0.11 0.01 0.04 -0.05 -0.07 -0.02 0.00 -0.01 30 1 -0.16 0.15 -0.02 -0.03 -0.06 0.00 -0.16 0.20 0.00 31 1 0.09 -0.11 -0.04 0.01 0.00 -0.07 0.19 -0.23 0.01 32 1 0.09 0.09 0.24 0.01 0.00 -0.06 0.26 0.21 0.30 33 1 0.00 0.02 -0.10 0.04 0.07 -0.03 -0.07 -0.16 0.15 34 1 0.01 -0.08 -0.12 0.02 0.01 -0.05 0.09 0.13 0.27 35 1 0.05 -0.10 -0.07 0.00 0.04 0.02 0.00 0.14 -0.05 36 1 -0.07 0.02 0.03 0.05 -0.02 0.03 -0.01 0.04 -0.04 37 1 -0.06 0.05 0.02 -0.06 -0.04 0.02 0.00 -0.01 -0.03 38 1 -0.02 0.03 0.00 -0.13 -0.03 0.04 0.12 0.04 -0.01 39 1 -0.02 0.00 0.00 -0.08 0.00 -0.05 0.05 0.01 0.11 40 1 0.01 0.01 -0.02 0.04 0.04 0.09 -0.11 -0.02 -0.01 41 1 0.01 0.05 0.00 0.01 -0.06 0.05 -0.09 -0.03 -0.02 42 1 0.08 -0.17 -0.10 -0.04 0.14 0.09 -0.08 -0.06 -0.02 43 1 0.05 0.01 0.09 0.01 0.03 -0.05 -0.07 -0.02 -0.01 44 1 -0.02 -0.02 -0.07 -0.02 -0.02 -0.01 0.03 0.05 0.09 45 1 -0.16 0.17 -0.05 -0.05 0.01 0.00 0.19 -0.14 0.05 46 1 -0.13 0.11 0.14 -0.06 -0.03 0.05 0.16 -0.05 -0.17 47 1 0.35 -0.32 -0.01 0.41 -0.35 0.15 0.11 -0.08 0.10 48 1 0.08 0.26 0.22 0.23 0.37 0.23 0.01 0.25 0.16 49 1 -0.31 -0.20 -0.14 -0.15 -0.06 -0.21 -0.13 0.08 -0.11 50 1 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 51 1 0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.01 -0.01 52 1 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.01 0.02 0.00 53 1 -0.01 -0.02 0.01 0.00 0.01 -0.02 0.01 0.00 0.01 25 26 27 A A A Frequencies -- 393.4884 399.2797 415.7165 Red. masses -- 3.2413 6.3651 2.6442 Frc consts -- 0.2957 0.5979 0.2692 IR Inten -- 0.6440 1.6871 0.9591 Dip. str. -- 6.5293 16.8564 9.2043 Rot. str. -- 1.4545 -1.6743 4.2921 E-M angle -- 54.6743 105.8056 63.5427 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.02 -0.04 -0.02 0.02 0.00 0.03 -0.02 0.01 2 6 0.03 -0.01 0.05 0.04 -0.02 0.08 0.00 0.04 0.05 3 6 0.01 -0.01 -0.08 0.03 -0.01 0.00 -0.03 0.00 0.10 4 6 0.03 -0.02 0.04 -0.03 -0.12 0.00 0.00 0.04 -0.03 5 6 0.12 -0.01 0.03 0.07 -0.04 -0.04 0.15 -0.10 -0.07 6 6 0.10 0.04 -0.05 0.06 0.03 -0.07 0.03 0.10 -0.13 7 6 -0.01 -0.05 -0.06 0.02 -0.01 -0.02 -0.01 0.06 0.05 8 6 0.02 0.01 0.00 0.03 -0.03 -0.01 0.00 0.02 0.03 9 6 0.02 0.01 0.02 0.01 -0.06 -0.03 -0.01 -0.01 -0.01 10 6 0.05 -0.09 -0.07 -0.03 -0.08 -0.04 -0.01 0.07 0.02 11 6 0.07 -0.06 0.05 0.02 -0.01 0.12 0.00 0.04 -0.02 12 6 -0.03 -0.02 0.01 -0.02 0.04 0.05 0.00 0.01 -0.01 13 6 -0.05 0.04 0.05 -0.02 0.00 -0.01 -0.01 -0.05 -0.02 14 6 -0.11 0.06 0.05 -0.05 -0.01 0.00 -0.05 -0.09 -0.05 15 6 -0.11 0.02 0.07 -0.05 0.02 0.04 -0.04 -0.08 0.00 16 6 -0.05 -0.05 -0.01 -0.01 0.01 0.01 -0.03 0.04 0.05 17 6 -0.04 0.01 0.04 -0.01 0.01 0.01 -0.02 -0.02 0.01 18 6 -0.06 0.09 0.01 -0.09 0.07 0.04 -0.04 -0.05 0.04 19 1 -0.05 0.07 0.08 -0.01 0.00 -0.01 0.00 -0.04 -0.02 20 6 0.00 -0.02 -0.02 -0.02 0.00 -0.01 -0.04 0.07 0.02 21 16 0.04 -0.02 0.05 -0.09 0.19 -0.20 0.01 -0.03 0.02 22 6 0.02 0.04 0.02 -0.02 0.01 -0.06 0.00 -0.01 0.00 23 6 0.02 0.02 -0.01 -0.06 -0.03 0.03 0.01 0.01 -0.01 24 16 -0.06 0.00 -0.11 0.14 -0.09 0.15 0.00 0.01 -0.01 25 1 0.03 0.11 0.18 0.06 0.08 0.19 0.03 -0.04 -0.02 26 1 0.01 -0.20 0.12 -0.02 -0.16 0.15 -0.01 0.13 0.02 27 1 0.03 -0.03 -0.11 0.04 -0.06 0.01 -0.04 -0.03 0.15 28 1 0.03 0.00 0.09 0.01 -0.10 0.10 0.00 0.02 -0.08 29 1 -0.03 -0.05 0.05 -0.09 -0.20 0.02 0.03 0.08 -0.04 30 1 0.14 0.10 -0.02 0.17 -0.10 -0.01 0.21 -0.33 0.03 31 1 0.15 -0.16 0.13 0.04 -0.01 0.03 0.17 -0.17 -0.06 32 1 0.23 0.08 0.09 0.06 -0.05 -0.15 0.25 -0.03 -0.34 33 1 0.16 0.04 -0.04 0.13 0.13 -0.10 -0.01 0.28 -0.19 34 1 0.19 0.02 -0.03 0.08 -0.04 -0.15 0.12 -0.02 -0.25 35 1 0.05 0.16 -0.05 0.03 0.05 0.00 0.03 0.11 -0.13 36 1 -0.04 -0.04 -0.22 -0.02 0.03 -0.18 0.03 0.03 0.10 37 1 0.14 -0.24 -0.12 0.00 -0.25 -0.08 -0.06 0.13 0.05 38 1 0.21 -0.05 -0.02 0.14 0.02 0.07 0.00 0.04 -0.02 39 1 0.09 -0.05 0.21 0.04 -0.07 0.23 0.00 0.04 -0.02 40 1 -0.15 0.05 0.00 -0.07 -0.02 -0.02 -0.11 -0.10 -0.10 41 1 -0.08 0.11 0.03 -0.01 0.00 -0.02 -0.02 -0.02 -0.08 42 1 -0.10 0.01 0.07 -0.06 0.03 0.04 -0.04 -0.04 0.01 43 1 0.01 0.01 0.12 0.09 0.03 0.03 0.02 0.00 -0.04 44 1 -0.04 -0.01 0.02 -0.03 -0.07 -0.04 -0.02 -0.07 0.00 45 1 -0.09 0.22 -0.05 -0.17 0.20 -0.06 -0.04 -0.11 0.07 46 1 -0.11 0.08 0.12 -0.17 0.05 0.20 -0.02 -0.06 -0.01 47 1 0.03 -0.03 -0.05 -0.09 0.04 0.02 -0.03 0.03 0.07 48 1 -0.01 -0.01 0.00 -0.04 -0.05 -0.02 -0.07 0.13 0.10 49 1 -0.03 -0.04 -0.02 0.05 0.05 0.00 -0.06 0.13 -0.07 50 1 0.03 0.04 0.02 -0.05 0.03 -0.09 0.00 -0.01 0.00 51 1 -0.01 0.02 -0.02 0.15 0.01 0.04 -0.02 -0.01 -0.02 52 1 -0.01 -0.04 0.06 -0.03 0.07 -0.07 0.00 0.00 0.00 53 1 0.04 0.07 -0.01 -0.08 -0.07 0.03 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 434.1951 444.0709 461.0127 Red. masses -- 2.4621 3.0138 3.5483 Frc consts -- 0.2735 0.3502 0.4443 IR Inten -- 3.1566 3.6446 1.1270 Dip. str. -- 29.0034 32.7419 9.7523 Rot. str. -- -10.7240 2.5046 0.9645 E-M angle -- 150.4511 82.7419 75.9937 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.05 -0.07 0.07 -0.03 0.03 -0.01 0.01 -0.02 2 6 -0.03 0.05 -0.03 -0.09 0.14 0.05 -0.03 0.05 0.00 3 6 -0.06 0.02 0.06 -0.13 0.08 -0.08 -0.03 0.03 0.02 4 6 -0.02 0.00 0.14 0.03 -0.04 -0.03 0.03 -0.01 -0.02 5 6 0.03 -0.03 -0.02 0.05 -0.03 0.02 -0.02 0.00 0.00 6 6 -0.05 0.05 -0.02 -0.01 0.01 -0.04 -0.01 -0.02 0.00 7 6 -0.03 0.05 0.04 -0.05 -0.03 -0.03 0.02 0.01 0.02 8 6 -0.01 0.08 -0.03 -0.03 0.05 0.02 -0.01 0.03 -0.01 9 6 0.01 0.09 0.03 0.00 -0.04 -0.03 0.01 -0.02 -0.01 10 6 0.00 -0.07 -0.02 0.03 -0.02 0.02 0.03 -0.01 0.00 11 6 0.02 -0.06 0.01 -0.02 -0.03 -0.05 -0.02 0.03 0.09 12 6 0.02 -0.01 -0.01 0.02 -0.02 -0.03 0.00 -0.02 0.12 13 6 0.03 0.06 0.03 0.01 -0.02 -0.03 -0.01 -0.05 0.06 14 6 0.02 0.05 0.03 0.07 0.02 0.03 0.03 -0.03 -0.01 15 6 0.02 -0.05 -0.03 0.04 0.10 0.12 0.04 -0.02 0.01 16 6 -0.01 0.01 0.02 0.01 -0.16 -0.01 0.05 -0.03 -0.01 17 6 0.01 -0.04 -0.01 -0.09 -0.07 0.03 -0.01 0.00 -0.02 18 6 0.05 -0.10 -0.01 0.01 0.00 -0.09 0.01 -0.02 -0.03 19 1 0.02 0.05 0.03 0.02 -0.03 -0.04 -0.04 -0.07 0.07 20 6 0.07 -0.11 -0.05 0.02 -0.01 -0.02 0.02 0.03 0.03 21 16 -0.02 0.03 -0.01 -0.02 0.01 -0.01 0.11 0.03 0.04 22 6 0.00 0.00 0.00 0.00 -0.02 0.01 -0.05 0.20 -0.10 23 6 0.00 -0.01 0.01 0.02 0.00 0.01 -0.20 0.02 -0.10 24 16 -0.01 0.00 0.00 0.01 0.02 0.03 -0.03 -0.11 -0.01 25 1 0.01 -0.07 -0.14 -0.05 0.24 0.17 -0.01 0.03 -0.02 26 1 -0.02 0.20 -0.09 -0.08 -0.05 0.12 -0.02 0.07 -0.01 27 1 -0.07 0.03 0.08 -0.13 0.08 -0.09 -0.04 0.03 0.04 28 1 0.02 0.05 0.31 0.02 -0.04 -0.04 0.01 -0.02 -0.05 29 1 -0.12 -0.19 0.16 0.05 -0.03 -0.04 0.05 0.03 -0.02 30 1 0.03 -0.14 0.03 0.13 0.03 0.00 -0.03 -0.02 0.00 31 1 0.05 -0.07 -0.04 0.05 -0.11 0.15 -0.02 0.04 -0.03 32 1 0.09 0.01 -0.13 0.12 0.03 0.02 -0.05 -0.02 0.00 33 1 -0.11 0.09 -0.04 -0.08 0.01 -0.05 -0.07 -0.01 -0.02 34 1 -0.01 0.02 -0.05 0.06 0.00 -0.03 -0.03 -0.02 -0.02 35 1 -0.02 0.03 -0.06 0.01 0.04 -0.12 0.02 -0.08 -0.03 36 1 -0.12 -0.05 -0.14 0.07 -0.05 0.09 0.04 0.06 -0.10 37 1 0.11 -0.15 -0.07 0.00 0.06 0.04 0.06 -0.11 -0.02 38 1 0.05 -0.05 0.00 -0.11 -0.05 -0.01 -0.07 0.06 0.12 39 1 0.03 -0.08 0.04 -0.03 0.00 -0.15 -0.03 0.07 0.04 40 1 0.00 0.08 0.06 0.09 0.01 0.03 0.00 -0.09 -0.11 41 1 -0.03 0.04 0.05 0.13 -0.03 0.01 0.07 0.07 -0.04 42 1 0.05 -0.13 -0.06 0.08 0.24 0.24 0.03 0.02 0.03 43 1 -0.01 -0.04 -0.08 -0.28 -0.14 0.21 -0.11 -0.03 0.03 44 1 0.02 -0.03 0.03 -0.08 0.19 0.03 -0.01 0.10 -0.03 45 1 0.11 -0.25 0.08 0.15 -0.15 0.05 0.05 -0.10 0.02 46 1 0.14 -0.07 -0.16 0.15 0.07 -0.30 0.06 -0.01 -0.11 47 1 0.20 -0.15 -0.17 0.04 -0.05 0.01 0.01 0.00 0.09 48 1 0.16 -0.09 -0.13 0.02 0.04 0.03 0.03 0.07 0.05 49 1 -0.03 -0.31 0.07 -0.01 0.03 -0.07 0.03 0.07 0.00 50 1 0.00 0.00 0.01 0.00 -0.04 0.03 -0.01 0.44 -0.23 51 1 0.02 0.01 0.02 -0.01 0.01 0.03 0.12 -0.04 -0.25 52 1 0.00 -0.01 0.01 0.01 0.02 0.00 0.03 -0.11 -0.21 53 1 0.00 -0.01 0.01 0.02 -0.02 0.02 -0.40 -0.05 -0.22 31 32 33 A A A Frequencies -- 472.9418 489.2440 503.0328 Red. masses -- 2.4350 2.9908 3.0154 Frc consts -- 0.3209 0.4218 0.4496 IR Inten -- 3.3110 1.8973 0.3944 Dip. str. -- 27.9290 15.4712 3.1281 Rot. str. -- 4.9334 2.7088 -6.9890 E-M angle -- 77.8796 82.7134 171.9718 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.06 -0.02 -0.03 0.03 -0.05 0.05 -0.03 0.06 2 6 -0.01 0.02 0.04 -0.02 0.07 0.00 -0.07 0.09 0.02 3 6 0.00 0.01 0.01 -0.02 0.04 0.04 -0.04 0.06 0.05 4 6 -0.06 -0.03 0.07 0.03 -0.04 -0.03 0.04 -0.03 -0.02 5 6 -0.03 -0.02 0.00 -0.03 0.01 -0.01 -0.08 -0.14 0.13 6 6 0.03 -0.04 -0.01 0.01 -0.06 0.00 0.12 -0.08 -0.05 7 6 0.03 -0.02 0.01 0.07 0.02 0.04 0.01 -0.10 0.08 8 6 -0.02 0.02 -0.09 0.00 0.03 -0.02 -0.04 0.00 0.02 9 6 -0.11 -0.03 -0.05 0.01 -0.04 -0.01 0.00 0.00 -0.04 10 6 -0.06 0.13 -0.02 0.04 -0.02 -0.02 0.04 -0.06 -0.01 11 6 0.09 0.08 0.01 -0.05 0.07 0.16 -0.03 -0.02 0.03 12 6 -0.03 0.03 -0.02 -0.09 0.03 0.10 -0.02 0.02 0.00 13 6 -0.08 -0.03 -0.08 -0.03 -0.06 0.09 -0.04 0.08 -0.06 14 6 0.00 -0.03 -0.02 -0.01 -0.05 -0.03 -0.04 0.07 0.01 15 6 0.01 0.05 0.03 0.03 -0.04 0.03 -0.02 0.00 -0.13 16 6 0.02 0.02 0.00 0.08 -0.03 -0.02 -0.04 0.07 -0.03 17 6 0.00 0.01 -0.02 0.00 0.01 -0.04 0.05 0.04 -0.04 18 6 0.00 0.00 -0.01 0.01 -0.02 -0.04 0.04 0.03 0.00 19 1 -0.08 -0.05 -0.10 -0.01 -0.07 0.09 -0.06 0.08 -0.04 20 6 0.02 -0.08 0.06 0.01 0.02 0.05 0.01 0.05 -0.04 21 16 0.02 -0.04 0.03 -0.03 0.01 -0.05 0.00 -0.01 0.01 22 6 0.00 0.00 -0.01 0.04 -0.09 0.05 0.00 0.00 0.00 23 6 0.00 0.01 -0.01 0.11 0.00 0.05 0.00 0.00 0.00 24 16 0.02 -0.01 0.00 -0.01 0.03 -0.08 0.01 0.00 0.00 25 1 0.12 0.14 0.23 0.00 0.03 -0.04 -0.09 0.10 0.03 26 1 -0.15 -0.18 0.13 -0.03 0.12 -0.02 -0.08 0.08 0.03 27 1 -0.01 0.01 0.03 -0.04 0.04 0.11 -0.05 0.12 0.04 28 1 0.15 -0.01 0.29 0.01 -0.05 -0.08 -0.01 -0.02 -0.03 29 1 -0.16 -0.29 0.09 0.05 0.03 -0.03 0.06 -0.02 -0.03 30 1 -0.01 -0.03 0.01 -0.07 -0.02 0.00 -0.11 -0.11 0.11 31 1 -0.06 0.07 -0.01 -0.04 0.11 -0.09 -0.09 -0.05 0.07 32 1 -0.10 -0.08 0.01 -0.11 -0.05 0.00 -0.15 -0.20 0.19 33 1 0.02 -0.02 -0.02 -0.08 -0.04 -0.02 0.07 0.07 -0.11 34 1 0.03 -0.05 -0.02 -0.06 -0.06 -0.02 0.29 -0.18 -0.12 35 1 0.04 -0.06 -0.01 0.07 -0.17 -0.03 0.11 0.01 -0.12 36 1 -0.05 0.09 0.04 0.05 0.14 -0.21 0.04 0.00 -0.08 37 1 -0.07 0.16 -0.01 0.08 -0.21 -0.06 0.07 -0.12 -0.03 38 1 0.34 0.11 -0.11 -0.01 0.06 0.15 -0.07 -0.04 0.04 39 1 0.13 -0.02 0.29 -0.05 0.13 0.19 -0.04 0.03 -0.02 40 1 0.03 -0.01 0.02 -0.11 -0.15 -0.22 0.06 0.16 0.20 41 1 0.05 -0.11 -0.03 0.09 0.16 -0.10 -0.18 -0.12 0.10 42 1 -0.01 0.04 0.02 -0.02 0.01 0.04 -0.03 -0.13 -0.22 43 1 0.00 0.01 -0.02 -0.12 -0.03 0.02 0.24 0.10 -0.16 44 1 0.00 0.02 -0.03 -0.01 0.14 -0.09 0.06 -0.17 0.02 45 1 0.00 -0.02 -0.01 0.03 -0.13 0.02 0.07 -0.11 0.06 46 1 0.00 0.00 -0.03 0.05 -0.01 -0.13 0.11 0.05 -0.13 47 1 0.03 -0.15 0.15 -0.03 0.00 0.15 -0.04 0.08 -0.02 48 1 0.16 -0.02 -0.07 0.02 0.07 0.08 -0.02 0.02 -0.03 49 1 0.07 -0.15 0.17 0.04 0.10 0.01 0.04 0.09 -0.05 50 1 0.00 0.02 -0.02 0.01 -0.23 0.12 0.00 0.01 0.00 51 1 -0.03 -0.02 -0.04 -0.05 0.04 0.14 -0.01 0.00 -0.01 52 1 0.00 0.02 -0.02 -0.08 0.02 0.19 0.00 0.01 -0.01 53 1 0.00 0.02 -0.02 0.27 0.10 0.13 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 524.2935 544.8156 554.1475 Red. masses -- 3.9429 3.3433 2.5690 Frc consts -- 0.6386 0.5847 0.4648 IR Inten -- 1.7930 8.0100 8.5776 Dip. str. -- 13.6433 58.6528 61.7517 Rot. str. -- -9.1043 -4.4302 22.5525 E-M angle -- 145.3460 102.3839 68.0748 Atom AN X Y Z X Y Z X Y Z 1 8 0.09 -0.04 0.12 0.05 -0.04 0.06 -0.10 -0.06 0.01 2 6 -0.06 -0.08 0.03 -0.05 0.02 0.03 0.04 0.06 0.00 3 6 -0.04 -0.01 0.00 0.00 0.02 0.07 0.03 0.03 -0.01 4 6 -0.03 -0.10 -0.03 0.02 0.03 0.02 -0.05 -0.09 -0.02 5 6 0.04 0.05 -0.07 0.02 0.12 -0.10 -0.02 -0.01 0.04 6 6 -0.09 0.06 0.00 0.05 -0.11 0.01 0.04 -0.04 0.00 7 6 -0.03 0.06 -0.03 0.15 0.06 0.00 0.01 -0.02 0.00 8 6 0.00 -0.10 0.01 -0.03 -0.01 0.02 0.02 0.03 0.13 9 6 0.04 0.01 -0.08 -0.01 0.05 -0.03 0.11 0.00 -0.01 10 6 -0.07 0.03 -0.02 0.03 -0.06 0.00 -0.11 0.08 -0.01 11 6 -0.04 0.08 0.15 0.01 -0.07 -0.07 0.03 0.04 0.00 12 6 -0.03 0.10 0.05 -0.01 0.00 -0.07 0.05 0.04 0.00 13 6 0.02 0.12 -0.06 -0.06 0.09 -0.08 0.08 -0.02 0.03 14 6 0.08 0.10 0.03 -0.13 0.01 0.03 -0.05 -0.05 0.00 15 6 0.10 -0.07 -0.07 -0.09 -0.11 0.12 -0.06 0.03 0.06 16 6 0.04 -0.08 -0.01 0.10 -0.03 -0.01 -0.01 0.01 0.00 17 6 0.00 -0.03 0.06 0.00 0.03 -0.04 -0.01 0.01 -0.04 18 6 -0.03 0.00 0.05 -0.05 -0.03 0.00 0.01 0.02 -0.05 19 1 -0.01 0.08 -0.07 -0.06 0.09 -0.08 0.10 0.01 0.05 20 6 0.05 0.08 -0.13 0.03 0.04 -0.06 0.08 0.03 -0.11 21 16 0.00 -0.04 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 22 6 -0.01 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 23 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 24 16 -0.02 -0.02 -0.04 0.02 0.00 0.04 -0.01 -0.01 -0.01 25 1 -0.07 -0.04 0.07 -0.05 0.00 0.00 -0.13 -0.07 -0.22 26 1 -0.11 -0.13 0.05 -0.07 0.07 0.01 0.23 0.28 -0.11 27 1 -0.05 0.01 -0.01 -0.06 0.01 0.21 0.04 -0.01 -0.01 28 1 0.04 -0.05 0.17 -0.03 0.05 0.03 0.09 -0.04 0.24 29 1 -0.11 -0.28 -0.01 0.04 0.01 0.02 -0.20 -0.31 0.01 30 1 0.07 -0.01 -0.05 -0.05 0.08 -0.09 -0.04 0.03 0.02 31 1 0.05 -0.01 -0.04 0.00 0.28 -0.23 -0.03 0.01 0.03 32 1 0.10 0.09 -0.15 -0.12 0.01 -0.06 -0.04 -0.03 0.08 33 1 -0.10 0.04 0.01 -0.03 -0.16 0.02 0.04 -0.03 0.00 34 1 -0.16 0.09 0.00 -0.15 -0.04 0.02 0.07 -0.04 0.00 35 1 -0.06 -0.01 0.02 0.14 -0.32 0.02 0.03 -0.01 -0.01 36 1 0.03 0.16 -0.10 -0.03 -0.10 0.00 0.05 0.02 0.20 37 1 -0.10 -0.10 -0.02 0.07 -0.02 -0.01 -0.26 0.21 0.07 38 1 0.09 0.11 0.10 -0.01 -0.11 -0.07 0.18 0.10 -0.07 39 1 -0.02 0.01 0.28 0.00 -0.03 -0.09 0.07 -0.10 0.16 40 1 0.12 0.20 0.19 -0.34 0.04 -0.03 -0.10 -0.09 -0.10 41 1 -0.01 -0.07 0.09 0.01 0.08 -0.04 0.01 0.07 -0.04 42 1 0.16 -0.12 -0.07 -0.17 -0.09 0.08 -0.10 0.10 0.09 43 1 -0.06 -0.05 0.13 -0.18 -0.03 0.05 -0.01 0.01 -0.03 44 1 -0.01 0.04 0.02 -0.02 0.21 -0.14 -0.01 0.02 -0.04 45 1 -0.05 0.05 0.02 -0.07 -0.07 -0.01 0.03 -0.02 -0.02 46 1 -0.04 0.02 0.11 -0.06 -0.05 -0.01 0.01 0.01 -0.09 47 1 0.00 0.15 -0.16 0.02 0.06 -0.09 0.08 0.08 -0.19 48 1 -0.01 0.01 -0.12 0.03 0.00 -0.09 -0.01 -0.02 -0.05 49 1 0.08 0.11 -0.14 0.03 0.00 -0.02 0.03 0.05 -0.16 50 1 -0.01 -0.02 0.00 0.00 0.04 -0.02 -0.01 0.00 -0.01 51 1 -0.02 -0.02 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 52 1 -0.04 -0.01 0.03 0.03 0.02 -0.05 -0.01 -0.02 0.00 53 1 0.03 0.02 0.01 -0.05 -0.02 -0.03 -0.02 -0.02 0.00 37 38 39 A A A Frequencies -- 596.9859 617.3575 642.5681 Red. masses -- 3.2422 2.9816 3.6336 Frc consts -- 0.6808 0.6695 0.8839 IR Inten -- 6.3057 0.0671 4.2957 Dip. str. -- 42.1380 0.4338 26.6699 Rot. str. -- -2.0499 0.0129 -0.0179 E-M angle -- 92.5759 89.8676 90.4474 Atom AN X Y Z X Y Z X Y Z 1 8 -0.08 0.04 -0.07 0.08 0.05 0.00 -0.02 0.02 0.01 2 6 0.09 0.09 0.02 -0.14 -0.09 -0.04 0.06 -0.08 -0.02 3 6 0.01 0.01 0.05 -0.08 0.02 0.00 0.10 0.06 0.02 4 6 0.02 -0.15 -0.12 -0.01 -0.04 -0.05 -0.01 0.04 0.03 5 6 0.01 0.03 -0.02 0.00 -0.01 0.00 -0.05 -0.14 0.14 6 6 -0.02 0.01 0.00 0.01 -0.01 -0.01 -0.11 0.13 0.00 7 6 0.01 0.02 0.00 0.02 0.01 0.02 -0.02 0.06 0.14 8 6 0.04 0.02 0.00 0.00 -0.04 -0.11 0.05 -0.13 -0.05 9 6 -0.01 -0.12 0.02 0.03 -0.01 0.01 0.03 0.01 0.02 10 6 0.01 0.01 -0.03 -0.03 0.03 -0.02 -0.03 -0.01 0.00 11 6 0.03 0.00 -0.06 0.05 -0.02 -0.10 -0.01 -0.02 -0.02 12 6 -0.02 0.02 -0.05 0.10 -0.06 0.07 -0.02 0.02 -0.04 13 6 -0.02 0.10 0.01 0.07 -0.03 0.20 -0.01 0.05 -0.01 14 6 -0.02 0.18 0.07 -0.02 0.07 0.08 -0.04 -0.01 0.02 15 6 0.01 -0.07 -0.06 -0.03 -0.05 0.01 -0.01 -0.04 0.05 16 6 0.02 -0.08 -0.04 0.01 0.05 0.01 0.11 -0.13 -0.11 17 6 0.00 -0.03 0.01 0.02 0.04 -0.01 0.04 0.05 -0.12 18 6 0.01 -0.03 0.01 -0.01 0.01 0.01 0.02 0.10 -0.11 19 1 -0.02 0.18 0.06 0.00 -0.01 0.25 0.02 0.05 -0.02 20 6 -0.10 -0.05 0.13 0.01 0.03 0.00 0.00 -0.01 -0.01 21 16 0.00 -0.01 0.01 -0.01 0.03 -0.03 0.00 -0.01 0.01 22 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 24 16 0.01 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 25 1 0.07 -0.03 -0.12 -0.03 0.06 0.19 0.00 -0.01 0.03 26 1 0.13 0.25 -0.04 -0.32 -0.30 0.07 -0.07 -0.10 0.00 27 1 0.04 -0.06 0.05 -0.13 0.12 0.04 0.11 0.03 0.01 28 1 0.06 -0.18 -0.15 0.06 -0.03 0.03 -0.05 0.03 -0.04 29 1 0.00 -0.08 -0.12 -0.07 -0.12 -0.04 0.01 0.10 0.02 30 1 -0.01 0.01 -0.02 -0.01 -0.04 0.01 -0.09 -0.33 0.22 31 1 0.03 0.01 -0.04 0.00 0.03 -0.04 -0.02 -0.14 0.05 32 1 0.03 0.04 -0.03 -0.03 -0.03 -0.01 -0.02 -0.13 0.00 33 1 -0.05 0.00 0.00 -0.02 0.01 -0.02 -0.26 0.28 -0.07 34 1 -0.06 0.02 0.00 0.01 -0.03 -0.02 -0.07 0.04 -0.11 35 1 0.01 -0.05 0.00 0.03 -0.04 -0.03 -0.05 0.04 -0.08 36 1 0.22 -0.04 0.20 0.10 -0.11 0.26 -0.07 -0.02 -0.02 37 1 -0.17 0.19 0.06 -0.20 0.27 0.07 0.01 -0.01 -0.01 38 1 0.17 0.01 -0.12 0.06 0.07 -0.09 0.05 -0.03 -0.05 39 1 0.05 -0.01 0.10 0.07 -0.09 -0.07 0.00 -0.03 0.04 40 1 0.00 0.26 0.19 -0.13 -0.04 -0.13 -0.16 -0.02 -0.05 41 1 -0.12 0.05 0.13 -0.03 0.33 0.05 0.03 0.08 -0.02 42 1 0.05 -0.14 -0.09 -0.06 -0.12 -0.06 -0.10 0.16 0.14 43 1 -0.07 -0.06 0.07 0.07 0.06 -0.07 -0.17 -0.03 0.14 44 1 0.01 0.05 0.01 0.01 -0.03 -0.03 0.03 0.30 -0.19 45 1 0.01 -0.07 0.03 0.00 -0.04 0.03 -0.04 0.09 -0.15 46 1 0.03 -0.02 -0.01 0.03 0.03 -0.04 -0.03 0.07 -0.05 47 1 -0.17 -0.04 0.23 -0.01 0.02 0.05 0.01 0.01 -0.06 48 1 -0.14 -0.03 0.20 -0.01 0.04 0.04 -0.03 -0.04 0.00 49 1 -0.05 0.07 0.06 0.03 0.07 -0.03 -0.02 -0.01 -0.01 50 1 0.00 0.03 -0.01 -0.01 -0.03 0.01 0.00 0.02 -0.01 51 1 0.00 -0.02 -0.02 0.02 0.02 0.04 0.00 -0.01 -0.01 52 1 0.02 0.01 -0.03 -0.02 -0.02 0.03 0.02 0.00 -0.02 53 1 -0.04 -0.02 -0.02 0.02 -0.01 0.02 -0.03 -0.01 -0.01 40 41 42 A A A Frequencies -- 661.3913 677.3213 686.8457 Red. masses -- 3.9969 5.0403 3.7298 Frc consts -- 1.0301 1.3624 1.0367 IR Inten -- 7.8549 2.0043 0.7479 Dip. str. -- 47.3793 11.8053 4.3441 Rot. str. -- 20.1161 0.9512 -5.6120 E-M angle -- 33.7429 84.1740 111.2609 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.03 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 2 6 0.00 0.01 -0.04 0.01 0.00 -0.02 0.02 0.01 0.01 3 6 0.04 0.06 -0.09 0.03 0.02 -0.05 0.02 0.01 0.01 4 6 -0.02 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.02 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 6 0.04 0.02 0.03 0.01 0.01 0.01 0.01 0.01 0.01 8 6 0.02 -0.08 -0.05 0.00 -0.02 0.01 0.00 -0.02 0.00 9 6 0.04 -0.03 0.04 0.00 0.01 0.00 -0.01 -0.01 -0.01 10 6 -0.02 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.01 0.00 11 6 -0.01 0.04 0.07 -0.02 0.00 -0.01 0.03 0.01 0.01 12 6 0.12 0.13 -0.03 -0.09 -0.01 -0.03 0.13 -0.01 0.07 13 6 0.12 0.09 -0.09 -0.02 0.00 0.03 0.01 0.02 -0.04 14 6 0.04 0.00 0.02 0.05 0.02 0.03 -0.01 0.01 0.00 15 6 0.01 -0.11 0.11 0.04 -0.07 0.02 -0.01 0.00 0.01 16 6 -0.06 0.11 0.21 -0.02 0.05 0.11 0.00 -0.01 0.00 17 6 -0.11 -0.05 -0.04 -0.05 -0.02 -0.02 -0.01 -0.01 0.00 18 6 -0.06 0.01 -0.18 -0.02 0.00 -0.09 0.00 0.01 -0.01 19 1 0.17 0.08 -0.12 0.00 -0.02 0.01 -0.07 0.01 0.00 20 6 -0.06 -0.04 0.08 0.01 0.03 -0.02 -0.01 -0.01 0.01 21 16 0.01 -0.01 0.03 -0.10 -0.12 -0.08 0.02 0.05 0.02 22 6 -0.04 -0.06 -0.02 0.18 0.33 0.13 -0.06 -0.06 -0.12 23 6 -0.06 -0.06 0.02 0.17 0.13 -0.01 0.21 0.21 -0.16 24 16 0.00 0.01 -0.02 -0.03 -0.07 0.05 -0.10 -0.12 0.06 25 1 -0.04 0.17 0.10 -0.03 0.06 0.02 0.00 0.01 -0.01 26 1 -0.08 -0.16 0.04 0.02 -0.06 0.01 0.01 0.03 0.00 27 1 0.00 -0.01 0.04 0.02 -0.02 -0.01 0.03 -0.01 0.02 28 1 -0.07 -0.06 -0.15 0.02 0.00 0.01 0.00 0.00 0.01 29 1 0.04 0.12 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 0.00 30 1 0.01 0.03 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 31 1 0.01 0.02 0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 32 1 -0.01 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 33 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 34 1 0.04 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 35 1 0.04 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 36 1 -0.03 0.11 -0.14 0.03 0.00 0.02 -0.03 0.00 -0.01 37 1 0.03 -0.17 -0.02 -0.01 0.04 0.00 -0.01 -0.02 0.00 38 1 -0.13 0.02 0.12 0.09 -0.04 -0.07 -0.13 0.06 0.10 39 1 -0.03 -0.03 -0.10 -0.01 0.04 0.12 0.01 -0.03 -0.15 40 1 -0.13 0.06 0.03 -0.01 -0.01 -0.05 0.00 0.05 0.06 41 1 0.13 0.02 -0.03 0.10 0.09 0.00 -0.03 -0.06 0.02 42 1 0.06 -0.20 0.07 0.09 -0.17 -0.02 -0.01 0.02 0.02 43 1 0.12 0.04 -0.24 0.08 0.02 -0.13 -0.02 -0.02 0.02 44 1 -0.11 -0.27 -0.02 -0.05 -0.15 -0.01 -0.01 0.01 0.00 45 1 0.06 -0.03 -0.10 0.03 0.01 -0.06 0.00 0.01 -0.02 46 1 -0.03 0.00 -0.29 -0.03 -0.01 -0.12 -0.01 0.00 -0.01 47 1 -0.06 0.00 -0.02 0.00 0.03 0.00 -0.01 -0.02 0.02 48 1 -0.14 -0.11 0.12 0.01 0.03 -0.02 0.00 -0.01 0.01 49 1 -0.11 -0.06 0.05 0.03 0.03 -0.02 -0.01 -0.02 0.02 50 1 -0.03 -0.01 -0.05 0.09 0.22 0.13 -0.04 -0.38 0.10 51 1 0.03 -0.10 -0.02 0.07 0.34 0.09 -0.44 0.26 0.00 52 1 -0.08 -0.01 0.00 0.50 -0.15 -0.07 -0.05 0.37 -0.07 53 1 -0.05 -0.05 0.03 -0.12 0.01 -0.18 0.37 0.18 -0.01 43 44 45 A A A Frequencies -- 689.5394 714.1478 725.9818 Red. masses -- 3.8003 3.5448 3.4434 Frc consts -- 1.0646 1.0652 1.0693 IR Inten -- 3.8019 12.2029 1.4079 Dip. str. -- 21.9965 68.1685 7.7369 Rot. str. -- -6.5724 0.8813 -18.4176 E-M angle -- 112.1159 84.5570 144.1994 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.03 -0.03 -0.02 -0.04 0.06 0.03 -0.05 -0.01 2 6 -0.04 -0.01 0.01 0.09 0.05 0.03 -0.03 -0.02 -0.02 3 6 -0.06 0.00 0.08 0.13 0.01 0.00 -0.04 -0.10 -0.06 4 6 -0.03 0.00 0.01 -0.02 0.03 -0.01 0.01 -0.10 -0.07 5 6 0.01 0.02 -0.02 0.00 0.00 0.01 -0.02 -0.07 0.05 6 6 0.03 -0.03 -0.01 -0.02 0.02 0.01 -0.07 0.06 -0.01 7 6 0.00 -0.01 -0.01 0.01 0.02 0.03 -0.04 -0.04 -0.06 8 6 0.03 -0.01 -0.05 -0.06 -0.03 0.03 -0.07 0.18 0.08 9 6 0.05 -0.03 0.03 -0.14 0.01 -0.10 -0.08 0.04 -0.03 10 6 -0.04 0.02 0.02 0.02 0.03 -0.01 0.07 -0.03 0.01 11 6 0.02 0.04 0.07 0.08 -0.01 0.00 0.02 0.02 0.04 12 6 0.23 0.10 0.03 0.19 -0.13 0.19 0.06 0.06 -0.02 13 6 0.12 0.04 -0.08 -0.09 0.00 -0.03 0.02 0.03 -0.06 14 6 -0.08 -0.04 -0.06 0.00 0.07 0.02 0.02 0.00 0.05 15 6 -0.09 0.10 -0.01 0.01 -0.04 0.00 0.00 -0.06 0.11 16 6 0.00 -0.06 -0.13 -0.01 -0.03 0.03 0.10 0.07 0.02 17 6 0.05 0.02 0.02 -0.04 -0.04 -0.01 0.11 0.14 -0.08 18 6 0.03 0.00 0.11 0.00 0.00 -0.07 0.01 -0.06 0.04 19 1 0.12 0.08 -0.05 -0.33 -0.08 0.04 0.04 -0.02 -0.11 20 6 -0.05 -0.07 0.07 0.00 0.02 -0.03 -0.04 -0.01 0.03 21 16 -0.06 -0.06 -0.04 -0.03 0.01 -0.04 -0.01 -0.01 0.00 22 6 0.06 0.12 0.06 0.03 0.03 0.03 0.00 0.00 0.00 23 6 0.00 -0.02 0.04 -0.04 -0.06 0.04 0.00 0.00 0.00 24 16 -0.03 -0.02 -0.03 0.00 0.04 -0.06 -0.01 -0.01 0.00 25 1 0.02 -0.04 0.01 0.02 0.02 -0.05 0.06 -0.05 0.00 26 1 -0.12 0.03 0.01 0.11 0.13 -0.01 0.15 -0.09 -0.01 27 1 -0.06 0.06 0.05 0.15 -0.09 0.02 -0.02 -0.01 -0.17 28 1 -0.04 -0.04 -0.08 0.09 0.07 0.16 0.03 -0.06 0.04 29 1 0.00 0.08 0.01 -0.04 -0.17 -0.01 -0.02 -0.18 -0.07 30 1 -0.01 0.00 -0.01 0.00 -0.03 0.02 0.00 -0.02 0.03 31 1 0.00 0.05 -0.05 0.00 0.00 0.00 -0.02 -0.13 0.12 32 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 -0.06 0.09 33 1 0.03 -0.05 0.00 -0.04 0.04 0.00 0.03 0.03 0.01 34 1 0.02 -0.03 0.00 -0.04 0.02 -0.01 -0.02 0.08 0.03 35 1 0.03 -0.04 -0.01 0.00 -0.02 0.01 -0.14 0.18 0.03 36 1 -0.08 0.11 -0.13 -0.03 -0.05 0.05 0.17 0.03 0.01 37 1 0.01 -0.16 -0.02 -0.02 0.04 0.01 -0.01 -0.07 0.03 38 1 -0.25 0.07 0.20 -0.26 0.11 0.19 -0.12 -0.02 0.10 39 1 -0.01 -0.07 -0.27 0.04 0.00 -0.35 0.00 0.06 -0.13 40 1 -0.01 0.03 0.09 0.04 0.12 0.12 -0.22 -0.04 -0.12 41 1 -0.15 -0.15 -0.01 -0.04 -0.09 0.05 0.23 0.17 -0.07 42 1 -0.15 0.28 0.08 0.05 -0.07 0.00 -0.07 -0.19 0.00 43 1 -0.09 -0.04 0.17 -0.04 -0.04 0.00 -0.06 0.11 -0.18 44 1 0.06 0.16 0.02 -0.04 -0.03 0.01 0.10 0.26 -0.16 45 1 -0.02 -0.05 0.10 -0.02 0.08 -0.11 -0.14 0.06 -0.10 46 1 0.06 0.03 0.09 -0.08 -0.05 0.02 -0.08 -0.07 0.23 47 1 -0.02 -0.04 -0.04 -0.01 -0.08 0.17 -0.02 -0.05 0.06 48 1 -0.11 -0.13 0.10 0.16 0.14 -0.13 0.03 0.02 -0.03 49 1 -0.10 -0.08 0.03 0.08 0.01 0.06 -0.04 -0.09 0.11 50 1 0.01 0.10 0.03 0.01 0.02 0.03 -0.01 -0.01 0.00 51 1 0.14 0.10 0.09 0.15 0.03 0.10 0.00 0.01 0.01 52 1 0.17 -0.16 0.01 -0.04 -0.16 0.12 0.02 0.00 -0.01 53 1 -0.13 -0.06 -0.04 -0.01 -0.01 0.04 -0.01 -0.01 0.00 46 47 48 A A A Frequencies -- 776.8251 806.4256 826.2609 Red. masses -- 2.7506 1.7200 2.7335 Frc consts -- 0.9780 0.6591 1.0995 IR Inten -- 5.0338 7.6023 9.8788 Dip. str. -- 25.8509 37.6087 47.6971 Rot. str. -- 24.8486 17.4457 -40.9389 E-M angle -- 52.4539 72.7132 132.4909 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.03 -0.02 -0.01 0.00 -0.01 -0.02 0.01 -0.03 2 6 -0.03 -0.11 -0.07 0.07 -0.10 0.02 0.00 0.01 -0.03 3 6 0.02 -0.03 -0.07 -0.12 -0.02 0.02 -0.12 -0.02 -0.09 4 6 0.01 -0.07 -0.08 0.00 0.00 -0.02 0.03 0.06 0.04 5 6 0.02 0.02 0.03 0.00 0.02 -0.01 0.00 -0.02 0.03 6 6 0.03 0.01 0.02 -0.01 0.00 0.01 0.00 0.01 0.00 7 6 0.09 0.09 0.14 -0.01 0.00 0.00 0.02 0.01 -0.01 8 6 -0.04 0.16 0.07 0.04 0.01 0.03 0.07 0.00 0.02 9 6 -0.01 0.09 0.05 -0.01 0.02 0.00 0.14 -0.07 0.05 10 6 0.06 -0.04 -0.02 0.01 0.00 -0.01 -0.06 0.03 -0.04 11 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.03 -0.03 0.00 12 6 -0.02 0.01 0.01 0.00 -0.03 0.02 -0.01 -0.13 0.11 13 6 0.00 0.01 0.00 -0.04 0.00 -0.04 -0.08 0.04 -0.10 14 6 -0.05 -0.04 -0.07 0.01 0.00 0.00 -0.03 0.00 -0.07 15 6 -0.01 0.04 -0.06 0.00 0.00 0.04 0.03 -0.03 0.05 16 6 -0.04 0.00 0.00 0.03 -0.04 -0.03 0.05 0.07 0.06 17 6 -0.05 -0.09 0.06 0.01 0.09 0.02 0.07 0.01 0.00 18 6 0.02 0.04 -0.06 -0.05 0.10 -0.02 -0.02 -0.05 0.00 19 1 0.01 0.07 0.03 -0.06 0.00 -0.03 -0.20 0.16 0.05 20 6 -0.02 -0.01 0.03 -0.02 0.00 0.01 0.03 -0.02 0.03 21 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 25 1 0.03 0.00 0.08 0.12 -0.17 -0.04 -0.01 0.06 0.02 26 1 0.06 -0.30 0.00 0.16 -0.04 -0.01 0.11 -0.12 0.01 27 1 -0.07 0.06 0.06 -0.12 -0.10 0.08 -0.14 0.01 -0.08 28 1 0.03 -0.02 0.08 0.02 0.02 0.05 0.06 0.03 -0.01 29 1 -0.10 -0.16 -0.05 -0.04 -0.05 -0.01 -0.04 0.12 0.06 30 1 -0.12 -0.23 0.12 -0.01 0.00 -0.01 -0.04 -0.04 0.03 31 1 0.04 0.14 -0.23 0.01 0.01 -0.03 0.00 0.00 -0.02 32 1 -0.06 -0.04 -0.11 0.01 0.02 -0.04 -0.04 -0.06 0.04 33 1 -0.19 0.11 -0.04 -0.04 0.00 0.00 -0.04 0.03 -0.01 34 1 -0.06 -0.03 -0.07 0.00 -0.02 -0.01 -0.02 0.01 -0.02 35 1 0.14 -0.21 -0.06 0.01 -0.02 -0.01 0.01 -0.02 -0.02 36 1 0.23 -0.04 0.12 0.03 -0.01 0.03 -0.05 -0.05 0.08 37 1 -0.11 0.06 0.05 -0.04 0.01 0.01 -0.09 0.17 -0.01 38 1 -0.02 0.00 0.02 -0.04 0.01 0.03 0.05 0.12 -0.02 39 1 -0.01 0.09 -0.01 0.00 0.02 -0.04 -0.01 -0.07 0.12 40 1 0.09 0.03 0.10 -0.02 0.01 0.00 0.04 0.16 0.21 41 1 -0.19 -0.18 0.01 0.08 -0.04 -0.03 -0.02 -0.34 -0.03 42 1 0.00 0.18 0.04 0.00 -0.06 0.00 0.07 -0.12 0.00 43 1 -0.05 -0.10 0.12 0.41 0.17 0.10 -0.21 -0.04 -0.07 44 1 -0.03 -0.05 0.15 -0.04 -0.28 -0.12 0.09 0.26 0.01 45 1 0.04 0.20 -0.10 0.29 -0.18 0.29 -0.14 -0.02 -0.09 46 1 0.00 0.07 0.06 0.12 0.06 -0.52 0.04 0.08 0.13 47 1 0.05 0.00 -0.09 0.00 -0.01 0.01 -0.04 0.12 -0.12 48 1 -0.02 -0.05 0.00 0.01 0.00 -0.02 -0.20 -0.15 0.20 49 1 -0.09 -0.12 0.09 -0.01 -0.03 0.04 -0.02 0.10 -0.14 50 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.04 51 1 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.07 0.05 52 1 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.10 -0.06 0.09 53 1 0.00 0.00 0.00 0.02 0.01 0.01 0.08 0.04 0.03 49 50 51 A A A Frequencies -- 840.0715 877.7218 878.5645 Red. masses -- 2.2579 1.6390 2.2555 Frc consts -- 0.9389 0.7440 1.0258 IR Inten -- 3.3952 5.5155 3.2002 Dip. str. -- 16.1232 25.0688 14.5313 Rot. str. -- 12.3745 -6.5097 -10.9122 E-M angle -- 32.6368 95.1512 102.2532 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.02 0.00 -0.01 0.00 0.01 -0.04 -0.01 0.03 2 6 -0.04 0.00 0.02 0.00 0.04 -0.04 0.06 0.11 -0.10 3 6 0.08 0.06 0.09 0.05 0.00 -0.01 0.02 0.01 -0.08 4 6 0.02 -0.01 -0.08 -0.01 -0.06 0.03 0.00 0.03 -0.03 5 6 -0.01 -0.01 -0.03 0.01 -0.01 0.00 0.02 -0.03 0.02 6 6 -0.01 -0.02 -0.02 -0.02 0.03 0.00 -0.04 0.06 0.00 7 6 -0.06 -0.04 -0.06 0.02 -0.01 0.00 0.06 -0.01 -0.01 8 6 0.01 -0.06 -0.04 -0.03 0.01 0.00 -0.02 -0.07 -0.01 9 6 0.03 0.15 0.08 -0.01 0.01 0.02 0.01 0.02 0.02 10 6 0.05 -0.05 -0.06 0.01 -0.01 0.00 0.01 -0.03 -0.02 11 6 -0.01 0.00 0.02 -0.01 0.02 -0.03 0.03 -0.01 0.01 12 6 -0.05 -0.04 0.06 0.01 0.02 0.02 0.00 0.04 0.01 13 6 -0.01 0.06 -0.03 0.01 0.01 -0.01 -0.03 0.02 0.01 14 6 0.03 -0.08 -0.05 -0.01 -0.01 0.01 -0.02 -0.04 0.00 15 6 0.01 -0.01 0.03 0.00 0.01 0.00 0.01 0.03 -0.01 16 6 -0.01 -0.02 0.02 0.02 -0.01 -0.03 0.06 0.02 -0.04 17 6 -0.01 0.01 -0.05 -0.04 0.00 0.00 -0.05 -0.03 0.02 18 6 0.00 0.01 0.00 -0.01 -0.02 0.06 -0.04 -0.07 0.15 19 1 -0.04 0.06 -0.01 0.02 0.00 -0.02 -0.02 0.02 0.00 20 6 -0.03 0.00 0.07 0.01 0.02 -0.01 0.01 0.00 0.01 21 16 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 22 6 0.01 0.01 0.00 0.06 0.09 -0.06 -0.03 -0.05 0.03 23 6 0.00 -0.01 -0.01 -0.07 -0.08 -0.07 0.04 0.04 0.03 24 16 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 25 1 -0.09 -0.01 -0.02 0.00 0.13 0.07 0.03 0.38 0.17 26 1 -0.21 0.14 -0.01 -0.04 -0.09 0.02 -0.01 -0.24 0.05 27 1 0.09 0.06 0.06 0.05 0.01 -0.04 0.06 -0.01 -0.15 28 1 0.04 0.08 0.15 -0.12 -0.10 -0.16 0.05 0.07 0.12 29 1 -0.18 -0.17 -0.04 0.09 0.14 0.01 -0.11 -0.10 0.00 30 1 0.11 0.16 -0.10 -0.02 0.00 0.00 -0.06 -0.02 0.01 31 1 -0.03 -0.10 0.17 0.00 0.03 -0.03 0.00 0.09 -0.08 32 1 0.06 0.06 0.05 -0.03 -0.04 0.04 -0.10 -0.12 0.11 33 1 0.15 -0.08 0.02 -0.02 0.01 0.01 -0.08 0.05 0.00 34 1 0.06 0.00 0.05 -0.05 0.04 0.00 -0.10 0.07 0.00 35 1 -0.09 0.13 0.04 -0.02 0.01 0.01 -0.02 0.00 0.00 36 1 0.28 -0.14 0.24 0.02 0.00 0.00 0.05 -0.09 0.09 37 1 -0.26 0.15 0.08 0.11 0.07 -0.02 -0.15 0.00 0.04 38 1 -0.01 0.05 0.03 0.10 0.06 -0.08 -0.07 -0.02 0.05 39 1 -0.02 0.12 0.04 0.01 -0.03 0.10 0.01 0.05 -0.10 40 1 0.05 -0.02 0.04 -0.03 -0.03 -0.03 -0.05 -0.07 -0.05 41 1 0.04 -0.16 -0.04 0.01 0.02 -0.01 0.01 0.01 -0.02 42 1 0.05 0.09 0.11 -0.03 0.00 -0.03 -0.07 -0.04 -0.10 43 1 -0.01 0.01 -0.03 0.10 0.03 -0.01 0.10 0.01 -0.03 44 1 -0.01 0.02 -0.07 -0.06 -0.14 -0.07 -0.09 -0.17 -0.14 45 1 -0.05 -0.07 -0.01 0.09 -0.04 0.13 0.16 -0.16 0.32 46 1 -0.05 -0.05 -0.01 -0.02 -0.10 -0.06 0.03 -0.12 -0.11 47 1 0.10 0.05 -0.21 0.05 0.02 -0.07 0.01 0.05 -0.07 48 1 -0.06 -0.11 0.02 0.01 -0.01 -0.03 -0.05 -0.04 0.04 49 1 -0.18 -0.22 0.16 -0.03 -0.04 0.01 -0.03 -0.01 -0.02 50 1 0.01 -0.02 0.02 0.00 -0.30 0.16 -0.01 0.13 -0.08 51 1 0.00 0.03 0.02 -0.03 0.42 0.23 0.02 -0.19 -0.10 52 1 -0.05 -0.02 0.04 -0.41 -0.07 0.22 0.20 0.04 -0.11 53 1 0.05 0.03 0.01 0.29 0.05 0.16 -0.15 -0.03 -0.08 52 53 54 A A A Frequencies -- 887.5660 889.6263 917.3673 Red. masses -- 1.8513 2.3924 1.7330 Frc consts -- 0.8592 1.1156 0.8593 IR Inten -- 0.2900 9.8739 15.3458 Dip. str. -- 1.3034 44.2781 66.7350 Rot. str. -- -3.6345 -13.2070 -11.5915 E-M angle -- 137.7367 109.0359 113.5519 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.02 0.03 0.00 -0.02 -0.01 -0.01 0.02 2 6 0.06 0.01 0.02 -0.10 -0.01 -0.02 0.05 0.01 -0.04 3 6 -0.09 0.01 -0.04 0.12 -0.02 0.03 -0.01 0.00 -0.03 4 6 0.01 0.10 -0.07 0.06 0.12 -0.04 0.04 0.01 0.00 5 6 0.00 0.01 0.01 0.01 0.00 -0.01 -0.04 0.05 0.00 6 6 0.03 -0.03 0.00 -0.03 0.03 0.00 0.05 -0.07 0.00 7 6 -0.01 0.02 0.01 0.02 -0.01 0.00 -0.08 0.04 0.04 8 6 0.04 -0.08 -0.01 -0.04 0.11 0.02 -0.03 0.01 0.01 9 6 -0.01 0.01 -0.03 0.07 -0.08 -0.03 -0.04 0.00 -0.03 10 6 0.01 -0.02 0.00 -0.05 0.07 0.00 -0.01 0.02 -0.01 11 6 0.04 -0.03 0.04 -0.03 -0.06 0.07 -0.06 -0.04 -0.01 12 6 -0.04 0.05 -0.07 -0.04 -0.08 -0.05 0.01 -0.01 0.02 13 6 0.00 0.00 0.03 0.05 -0.02 -0.04 0.03 0.07 0.02 14 6 0.01 -0.01 0.04 0.00 0.05 0.02 0.02 -0.02 0.00 15 6 0.00 0.01 -0.03 -0.02 -0.02 0.01 0.02 -0.09 -0.03 16 6 0.00 0.05 0.00 -0.01 -0.06 -0.02 0.00 0.03 0.02 17 6 0.03 -0.04 0.02 -0.06 0.04 -0.03 0.00 0.02 -0.05 18 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.07 19 1 0.08 -0.05 -0.05 0.08 0.02 -0.02 -0.02 0.04 0.02 20 6 -0.02 -0.02 0.01 0.01 -0.06 0.03 -0.02 -0.02 -0.01 21 16 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.03 0.05 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 23 6 -0.05 -0.04 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 24 16 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 25 1 0.04 -0.01 -0.02 -0.08 0.01 0.02 0.09 0.09 0.07 26 1 0.10 0.01 0.01 -0.11 -0.02 -0.01 0.05 -0.15 0.02 27 1 -0.07 -0.05 -0.06 0.09 0.09 0.03 0.04 0.03 -0.15 28 1 0.18 0.19 0.31 0.32 0.16 0.28 0.06 0.00 0.00 29 1 -0.18 -0.29 -0.03 -0.10 -0.23 -0.01 0.09 -0.01 -0.01 30 1 -0.03 -0.06 0.04 0.01 0.03 -0.02 0.03 -0.14 0.08 31 1 0.01 0.00 -0.03 0.00 0.02 0.00 0.01 -0.11 0.04 32 1 0.01 0.01 -0.05 -0.01 -0.01 0.02 0.15 0.18 -0.23 33 1 -0.02 0.01 -0.02 0.00 0.00 0.01 0.08 -0.05 0.00 34 1 0.04 -0.05 -0.02 -0.05 0.05 0.02 0.12 -0.09 0.01 35 1 0.05 -0.04 -0.03 -0.03 0.02 0.02 0.03 -0.01 0.00 36 1 -0.01 -0.05 0.03 -0.10 0.11 -0.09 0.00 0.02 -0.01 37 1 -0.23 -0.16 0.05 -0.14 -0.12 0.00 0.06 0.08 -0.03 38 1 -0.17 -0.16 0.12 -0.12 -0.15 0.10 0.09 0.01 -0.07 39 1 -0.01 0.11 -0.20 -0.05 -0.05 -0.03 -0.02 -0.13 0.16 40 1 -0.03 -0.09 -0.11 -0.03 0.07 0.03 -0.03 0.01 0.02 41 1 0.04 0.16 0.00 0.00 0.02 0.02 -0.05 0.01 0.03 42 1 -0.05 0.01 -0.06 -0.01 0.05 0.07 -0.02 0.59 0.42 43 1 -0.18 -0.09 0.00 0.22 0.10 -0.02 -0.01 0.02 -0.03 44 1 0.05 0.15 0.09 -0.09 -0.23 -0.09 -0.02 0.04 -0.14 45 1 -0.08 -0.01 -0.05 0.11 0.06 0.06 0.04 -0.06 0.12 46 1 0.10 0.15 0.09 -0.12 -0.19 -0.05 0.03 -0.02 -0.04 47 1 -0.06 -0.04 0.11 -0.15 0.03 0.10 -0.03 -0.07 0.09 48 1 0.02 0.03 0.00 -0.17 -0.08 0.23 0.04 0.04 -0.03 49 1 0.03 0.03 0.01 0.07 0.21 -0.19 0.04 0.04 -0.01 50 1 0.00 -0.17 0.08 0.02 -0.02 0.03 0.00 0.01 0.00 51 1 -0.03 0.22 0.11 -0.01 0.05 0.01 0.01 -0.01 0.00 52 1 -0.22 -0.01 0.09 -0.08 0.00 0.03 0.02 0.00 -0.01 53 1 0.15 0.02 0.08 0.05 0.03 0.02 -0.01 -0.01 0.00 55 56 57 A A A Frequencies -- 922.1690 931.4429 935.7408 Red. masses -- 2.6601 2.3238 2.2091 Frc consts -- 1.3328 1.1878 1.1397 IR Inten -- 23.6911 2.6855 11.1761 Dip. str. -- 102.4900 11.5021 47.6479 Rot. str. -- -18.5994 5.8509 32.1882 E-M angle -- 139.2848 37.5275 60.9986 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.02 -0.02 2 6 -0.04 -0.01 0.00 0.02 0.03 -0.01 -0.06 -0.02 0.11 3 6 0.03 -0.04 0.03 -0.01 -0.04 0.04 -0.01 -0.01 -0.06 4 6 -0.04 0.05 0.04 0.11 0.01 -0.03 0.09 0.04 0.01 5 6 -0.01 -0.03 -0.01 0.04 -0.06 0.01 0.00 0.00 0.01 6 6 -0.03 0.02 -0.02 -0.06 0.05 -0.02 0.02 0.01 0.02 7 6 0.02 -0.02 -0.03 0.07 -0.04 -0.05 0.00 0.02 0.01 8 6 -0.02 0.06 0.01 -0.04 -0.02 -0.01 0.04 0.00 0.00 9 6 0.03 -0.09 -0.02 -0.05 0.04 -0.03 0.01 0.01 -0.05 10 6 0.01 -0.11 -0.01 -0.02 0.05 -0.02 -0.03 -0.03 -0.04 11 6 0.08 0.02 -0.07 -0.12 -0.09 0.02 -0.07 -0.06 -0.03 12 6 0.00 0.20 0.04 0.05 -0.01 -0.01 0.06 0.10 0.07 13 6 -0.11 0.06 0.10 0.05 0.06 0.04 -0.06 0.07 0.00 14 6 -0.02 -0.05 -0.05 -0.01 -0.05 -0.03 0.03 -0.08 0.03 15 6 0.08 -0.04 -0.03 0.00 0.01 -0.03 0.02 0.05 0.01 16 6 0.03 0.02 0.05 0.01 0.05 0.00 0.02 -0.01 -0.03 17 6 0.02 0.03 0.03 0.06 -0.02 0.10 -0.09 -0.03 -0.02 18 6 -0.02 0.01 -0.07 -0.05 0.01 -0.09 0.06 0.01 0.04 19 1 -0.09 0.13 0.13 0.03 0.01 0.03 -0.07 -0.02 -0.05 20 6 0.03 -0.05 -0.03 -0.04 0.00 0.01 -0.04 -0.02 0.03 21 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 23 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.02 24 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 1 0.00 -0.04 -0.01 0.07 0.04 0.02 -0.17 -0.24 -0.18 26 1 -0.02 0.02 -0.01 -0.03 0.02 0.00 0.12 0.26 -0.03 27 1 -0.02 -0.06 0.16 -0.07 -0.21 0.29 0.03 0.11 -0.24 28 1 -0.08 0.07 0.07 0.19 0.02 0.04 0.06 0.06 0.04 29 1 -0.09 0.00 0.05 0.14 -0.08 -0.04 0.10 0.00 0.01 30 1 0.04 0.10 -0.06 -0.04 0.13 -0.08 -0.03 -0.05 0.04 31 1 -0.04 -0.01 0.08 -0.03 0.14 -0.04 0.01 -0.01 -0.03 32 1 -0.02 -0.03 0.09 -0.17 -0.21 0.25 0.00 0.01 -0.04 33 1 0.09 -0.06 0.02 0.07 -0.03 0.02 -0.11 0.06 -0.02 34 1 -0.03 0.07 0.05 -0.07 0.11 0.05 -0.04 -0.02 -0.04 35 1 -0.09 0.10 0.05 -0.12 0.14 0.05 0.09 -0.12 -0.04 36 1 -0.10 -0.31 0.15 0.04 0.14 -0.08 -0.01 -0.12 0.08 37 1 -0.10 -0.01 0.04 0.06 0.08 -0.05 -0.01 0.16 -0.02 38 1 -0.03 0.01 -0.02 0.14 -0.04 -0.10 0.13 0.07 -0.11 39 1 0.06 0.10 -0.18 -0.06 -0.31 0.28 -0.02 -0.25 0.20 40 1 0.07 0.00 0.07 0.00 -0.04 -0.01 -0.07 -0.15 -0.12 41 1 -0.14 -0.16 0.01 -0.09 0.01 0.00 0.17 0.07 -0.06 42 1 0.13 0.32 0.24 -0.05 0.14 0.04 -0.05 -0.21 -0.20 43 1 0.09 0.03 0.11 -0.01 -0.05 0.21 0.06 0.02 -0.12 44 1 0.02 -0.01 0.00 0.08 0.08 0.16 -0.11 -0.18 -0.05 45 1 0.03 0.02 -0.03 -0.01 -0.04 -0.05 0.10 0.21 0.00 46 1 -0.05 -0.04 -0.10 0.01 0.07 -0.11 -0.02 -0.04 0.13 47 1 -0.14 -0.01 0.16 -0.01 -0.07 0.09 -0.06 -0.06 0.13 48 1 -0.06 0.01 0.12 0.07 0.05 -0.07 0.03 0.04 0.00 49 1 0.15 0.25 -0.22 0.00 -0.06 0.10 0.02 -0.01 0.06 50 1 -0.05 -0.08 0.00 -0.02 -0.03 0.00 -0.05 -0.05 -0.02 51 1 -0.01 0.08 0.05 0.00 0.03 0.02 0.01 0.04 0.04 52 1 0.01 0.02 -0.03 0.02 0.01 -0.02 0.07 0.00 -0.03 53 1 -0.02 -0.06 0.02 -0.02 -0.04 0.01 -0.06 -0.07 0.01 58 59 60 A A A Frequencies -- 950.3880 960.8513 966.7951 Red. masses -- 2.3545 1.9823 1.7430 Frc consts -- 1.2530 1.0783 0.9599 IR Inten -- 5.4489 6.4126 7.5045 Dip. str. -- 22.8728 26.6245 30.9668 Rot. str. -- 17.0315 16.4284 -21.9633 E-M angle -- 48.1261 65.0951 109.4252 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 2 6 -0.01 0.12 -0.01 -0.03 0.02 0.07 0.05 0.00 -0.05 3 6 0.02 -0.12 -0.03 -0.02 -0.05 -0.04 0.00 0.00 0.04 4 6 0.00 0.03 0.01 -0.07 0.02 0.04 0.01 0.03 0.02 5 6 -0.04 0.05 0.04 0.03 -0.03 0.03 0.07 0.06 -0.07 6 6 0.05 -0.02 0.00 -0.02 0.02 -0.01 -0.06 -0.04 0.07 7 6 -0.04 0.06 0.03 0.05 0.00 -0.02 -0.04 -0.07 0.08 8 6 -0.06 -0.04 -0.05 0.01 -0.03 -0.02 -0.05 0.02 0.00 9 6 0.01 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.02 -0.02 10 6 0.01 -0.04 -0.03 0.04 -0.05 -0.01 0.01 -0.04 -0.02 11 6 -0.02 0.00 0.00 0.01 0.06 -0.01 -0.03 0.00 -0.01 12 6 -0.01 0.02 0.03 -0.06 -0.06 0.06 0.00 0.03 0.05 13 6 0.04 0.00 -0.01 0.10 0.03 -0.08 0.02 0.00 -0.04 14 6 0.03 -0.01 0.00 0.03 0.02 0.05 0.04 0.00 0.03 15 6 -0.03 0.04 0.02 -0.03 -0.05 -0.04 -0.02 0.02 0.00 16 6 -0.03 -0.07 -0.04 0.00 0.06 -0.03 -0.05 -0.04 -0.01 17 6 0.08 0.13 0.10 -0.03 -0.02 0.04 0.02 0.02 -0.03 18 6 -0.03 -0.07 -0.10 0.01 0.01 0.00 0.03 0.01 -0.01 19 1 0.05 -0.04 -0.04 0.08 -0.06 -0.12 0.03 -0.06 -0.08 20 6 0.01 0.00 0.02 -0.01 -0.03 0.01 0.01 -0.02 0.01 21 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.02 0.00 0.06 -0.01 0.00 -0.01 23 6 0.01 0.00 0.00 0.02 -0.01 -0.05 0.01 0.00 0.02 24 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 25 1 0.04 0.13 0.03 -0.08 -0.11 -0.10 0.17 0.07 0.08 26 1 -0.11 0.04 0.03 0.06 0.19 -0.01 -0.02 -0.13 0.01 27 1 0.04 -0.28 0.02 -0.03 -0.08 -0.02 0.00 -0.02 0.04 28 1 -0.02 0.04 0.04 -0.16 0.04 0.00 -0.03 0.05 0.04 29 1 -0.03 0.00 0.02 -0.04 0.04 0.03 0.00 0.01 0.02 30 1 -0.02 -0.31 0.19 -0.09 -0.01 0.01 -0.02 0.17 -0.13 31 1 0.05 -0.15 -0.04 0.00 0.15 -0.11 0.02 0.24 -0.16 32 1 0.15 0.18 -0.31 -0.14 -0.16 0.13 -0.09 -0.05 0.07 33 1 0.01 -0.11 0.02 0.01 -0.01 0.01 -0.12 0.34 -0.08 34 1 -0.08 0.03 0.01 -0.04 0.05 0.02 0.41 -0.31 -0.11 35 1 0.10 -0.17 0.03 -0.03 0.03 0.01 -0.10 0.26 -0.14 36 1 0.06 -0.12 0.11 0.03 -0.17 0.13 0.02 -0.14 0.11 37 1 -0.06 0.09 0.02 0.00 0.10 0.03 -0.02 0.11 0.01 38 1 0.04 0.06 -0.02 0.03 0.13 0.00 0.06 0.09 -0.04 39 1 -0.01 0.03 0.07 0.00 0.25 0.05 -0.01 0.01 0.10 40 1 0.03 -0.04 -0.04 -0.13 -0.01 -0.08 -0.02 -0.04 -0.06 41 1 0.07 0.05 -0.03 0.08 0.19 0.01 0.11 0.09 -0.02 42 1 0.00 -0.17 -0.11 -0.19 0.41 0.20 -0.03 -0.11 -0.08 43 1 0.25 0.16 0.12 0.04 -0.01 0.06 -0.05 0.00 -0.06 44 1 0.10 -0.07 0.19 -0.03 -0.07 0.04 0.05 0.07 0.07 45 1 -0.05 0.04 -0.16 0.10 0.14 0.01 -0.09 -0.01 -0.08 46 1 -0.17 -0.19 -0.01 0.00 0.00 0.01 0.03 0.06 0.07 47 1 0.01 0.05 -0.08 -0.01 -0.04 0.02 -0.05 0.03 0.01 48 1 -0.08 -0.06 0.07 0.00 -0.02 0.01 -0.08 -0.05 0.09 49 1 -0.04 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.07 -0.08 50 1 -0.01 0.01 0.00 0.12 0.20 0.02 -0.03 -0.02 -0.01 51 1 -0.01 0.00 -0.01 0.02 -0.17 -0.10 -0.02 0.03 0.00 52 1 0.01 -0.01 0.00 -0.12 -0.04 0.10 0.05 -0.03 0.00 53 1 0.00 0.00 0.00 0.13 0.17 -0.04 -0.02 -0.04 0.01 61 62 63 A A A Frequencies -- 973.1335 976.0198 982.6610 Red. masses -- 1.8181 1.6562 2.1643 Frc consts -- 1.0144 0.9296 1.2313 IR Inten -- 7.5375 6.8937 0.5852 Dip. str. -- 30.9001 28.1773 2.3760 Rot. str. -- 8.4525 18.3764 -5.1798 E-M angle -- 78.8171 54.4545 133.8522 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 2 6 -0.05 0.03 0.05 0.03 -0.02 -0.04 0.02 -0.03 -0.01 3 6 -0.01 -0.02 -0.09 0.01 0.03 0.04 0.00 0.05 0.00 4 6 0.00 -0.01 -0.02 0.03 0.01 0.01 -0.03 0.06 0.01 5 6 0.04 0.01 -0.03 -0.02 0.00 0.00 -0.01 -0.02 0.01 6 6 -0.02 0.00 0.06 0.01 0.00 -0.01 0.02 0.03 -0.01 7 6 0.00 -0.03 0.05 -0.01 0.00 0.00 0.02 0.01 -0.02 8 6 0.06 -0.05 -0.01 -0.02 0.03 0.02 0.01 0.00 0.02 9 6 -0.02 0.02 0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.07 10 6 0.00 0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.06 0.00 11 6 0.02 -0.01 0.00 -0.02 -0.02 -0.02 -0.04 0.02 -0.02 12 6 0.00 0.00 -0.04 0.02 0.06 0.02 -0.05 0.01 0.04 13 6 0.01 0.01 0.08 0.01 0.02 0.02 0.17 -0.01 0.02 14 6 -0.03 -0.01 -0.08 0.00 -0.02 -0.01 -0.03 0.02 -0.09 15 6 0.01 -0.01 0.03 0.00 0.04 0.02 -0.03 0.03 0.06 16 6 0.00 -0.05 0.02 0.00 -0.01 0.00 -0.01 -0.03 0.02 17 6 0.03 0.10 0.00 0.00 -0.02 -0.02 0.01 0.01 -0.04 18 6 -0.02 -0.07 0.00 0.00 0.02 0.00 -0.02 -0.01 0.03 19 1 -0.01 0.07 0.13 0.00 0.01 0.01 0.12 0.00 0.06 20 6 -0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.06 -0.03 -0.02 21 16 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 0.00 22 6 0.01 -0.01 0.04 0.01 -0.02 0.13 -0.08 0.06 -0.05 23 6 -0.02 0.00 -0.05 -0.02 0.00 -0.13 0.07 -0.07 0.05 24 16 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 25 1 -0.19 -0.03 -0.09 0.09 0.04 0.06 0.00 0.01 0.01 26 1 0.05 0.14 0.00 -0.01 -0.11 0.00 0.05 -0.06 0.00 27 1 0.04 0.01 -0.22 -0.01 0.03 0.07 0.00 0.09 -0.03 28 1 0.03 -0.02 -0.01 0.02 0.02 0.02 -0.07 0.11 0.10 29 1 0.00 -0.03 -0.02 0.04 -0.01 0.00 0.00 -0.06 0.01 30 1 -0.03 0.11 -0.08 0.04 -0.01 0.01 0.03 0.02 -0.01 31 1 0.00 0.17 -0.10 0.00 -0.09 0.07 -0.01 -0.06 0.06 32 1 -0.08 -0.07 0.09 0.06 0.07 -0.05 0.01 0.00 0.03 33 1 -0.21 0.29 -0.06 0.04 -0.07 0.01 -0.04 -0.05 0.01 34 1 0.20 -0.20 -0.12 -0.04 0.04 0.02 -0.14 0.08 0.00 35 1 0.02 0.03 -0.12 0.01 -0.02 0.02 0.07 -0.13 0.02 36 1 -0.02 0.09 -0.08 -0.03 -0.05 0.02 0.01 -0.15 0.09 37 1 0.00 -0.09 0.00 0.01 0.04 -0.01 0.03 0.07 0.02 38 1 -0.03 -0.09 0.01 0.04 0.01 -0.04 0.10 0.05 -0.08 39 1 0.01 -0.01 -0.06 0.00 -0.08 0.04 -0.03 0.14 0.16 40 1 0.11 0.09 0.13 0.01 -0.02 0.00 0.07 0.17 0.18 41 1 -0.17 -0.21 0.02 0.00 -0.03 -0.01 -0.18 -0.21 0.01 42 1 0.13 0.09 0.16 0.03 -0.24 -0.16 0.10 -0.26 -0.08 43 1 0.15 0.13 -0.04 -0.07 -0.04 -0.02 -0.05 0.00 -0.06 44 1 0.01 -0.05 -0.04 0.00 0.04 -0.01 0.00 0.04 -0.08 45 1 -0.04 0.00 -0.04 -0.02 -0.05 0.01 -0.04 -0.11 0.06 46 1 -0.13 -0.18 0.02 0.04 0.06 -0.01 0.02 0.00 -0.03 47 1 0.03 -0.08 0.07 -0.05 -0.02 0.09 -0.10 -0.16 0.29 48 1 0.14 0.10 -0.14 0.00 0.03 0.02 0.14 0.16 -0.11 49 1 0.01 -0.07 0.12 0.04 0.05 -0.02 0.10 0.02 0.07 50 1 0.11 0.10 0.04 0.29 0.34 0.08 -0.08 0.05 -0.04 51 1 0.06 -0.10 -0.03 0.19 -0.34 -0.10 -0.27 0.07 -0.14 52 1 -0.15 0.06 0.02 -0.38 0.10 0.10 0.11 -0.23 0.13 53 1 0.09 0.12 -0.02 0.25 0.36 -0.08 0.07 -0.09 0.05 64 65 66 A A A Frequencies -- 989.5190 1016.4996 1026.7158 Red. masses -- 2.0554 1.7307 1.9033 Frc consts -- 1.1857 1.0536 1.1821 IR Inten -- 1.2423 5.1350 21.8389 Dip. str. -- 5.0084 20.1532 84.8572 Rot. str. -- -4.3899 -1.4681 -3.9568 E-M angle -- 124.3991 92.2218 94.8850 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 2 6 0.01 -0.01 0.00 0.02 -0.06 -0.02 -0.07 -0.04 -0.01 3 6 0.00 0.02 0.00 0.02 0.11 0.00 0.09 0.07 -0.02 4 6 -0.03 0.03 0.02 0.01 0.00 0.01 0.01 0.01 0.01 5 6 0.00 -0.01 0.01 -0.04 -0.06 -0.05 0.01 0.04 0.03 6 6 0.01 0.01 0.00 0.05 0.04 0.05 -0.04 -0.07 -0.03 7 6 0.01 0.00 -0.01 0.01 0.02 -0.01 -0.04 0.01 0.01 8 6 0.00 0.00 0.00 0.03 0.02 0.04 0.10 0.02 0.07 9 6 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.02 0.00 -0.02 10 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 11 6 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 12 6 -0.03 -0.02 0.03 0.01 0.01 0.02 0.00 0.00 0.02 13 6 0.09 -0.02 -0.01 -0.02 -0.03 -0.05 -0.01 -0.01 -0.04 14 6 -0.01 0.02 -0.03 0.00 0.02 0.06 0.00 0.01 0.03 15 6 -0.02 0.01 0.02 0.00 -0.01 -0.05 0.00 0.02 -0.02 16 6 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.03 0.03 -0.02 17 6 0.00 0.00 -0.02 0.03 0.04 0.07 0.06 -0.04 0.07 18 6 0.00 0.00 0.02 -0.06 -0.09 -0.02 -0.11 -0.04 -0.02 19 1 0.07 -0.02 0.00 0.00 -0.08 -0.10 -0.01 -0.02 -0.05 20 6 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 -0.04 -0.01 -0.01 21 16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.16 -0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.13 0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 16 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 0.00 -0.04 0.01 0.02 -0.35 0.08 -0.01 26 1 0.03 -0.01 0.00 0.04 -0.08 -0.02 0.03 -0.08 -0.01 27 1 0.00 0.03 -0.01 0.00 0.17 -0.01 0.09 0.14 -0.06 28 1 -0.07 0.06 0.04 -0.02 0.02 0.01 -0.02 0.02 0.01 29 1 -0.02 -0.01 0.01 0.02 0.01 0.00 0.03 0.01 0.00 30 1 0.00 0.00 0.00 0.18 0.30 -0.18 -0.09 -0.19 0.12 31 1 0.00 0.00 0.01 -0.10 -0.16 0.32 0.05 0.06 -0.15 32 1 -0.01 -0.02 0.02 0.06 0.03 0.19 -0.01 0.02 -0.14 33 1 -0.01 -0.03 0.01 -0.29 0.14 -0.03 0.25 -0.06 0.01 34 1 -0.07 0.04 0.00 -0.13 -0.03 -0.12 0.25 -0.08 0.08 35 1 0.03 -0.05 0.01 0.23 -0.31 -0.09 -0.22 0.32 0.04 36 1 0.04 -0.10 0.08 0.00 -0.04 0.03 -0.06 -0.05 0.01 37 1 0.01 0.07 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 38 1 0.06 0.07 -0.03 0.02 0.05 -0.01 0.00 0.04 0.00 39 1 -0.02 0.12 0.11 0.00 -0.04 0.03 0.00 0.01 0.00 40 1 0.02 0.08 0.07 -0.04 -0.08 -0.11 -0.05 -0.02 -0.04 41 1 -0.06 -0.07 0.00 0.05 0.16 0.01 0.06 0.07 -0.01 42 1 0.02 -0.07 -0.01 -0.06 0.20 0.06 -0.08 -0.08 -0.13 43 1 -0.02 0.00 -0.03 0.08 0.06 0.05 -0.02 -0.08 0.27 44 1 0.00 0.02 -0.03 0.05 -0.04 0.16 0.04 0.09 -0.01 45 1 -0.01 -0.04 0.02 -0.19 -0.19 -0.07 -0.06 -0.24 0.08 46 1 0.01 0.00 -0.01 -0.10 -0.12 0.02 -0.09 -0.10 -0.19 47 1 -0.04 -0.07 0.12 0.00 -0.01 0.01 -0.02 -0.11 0.15 48 1 0.05 0.06 -0.04 0.00 0.00 0.01 0.13 0.12 -0.10 49 1 0.04 0.01 0.02 0.00 0.01 0.00 0.04 -0.03 0.09 50 1 -0.01 -0.32 0.04 0.00 0.01 0.00 -0.01 -0.01 0.00 51 1 0.40 0.11 0.35 0.01 -0.01 0.00 0.01 0.00 0.01 52 1 0.02 0.39 -0.33 0.00 -0.01 0.01 0.01 0.00 0.00 53 1 -0.30 -0.05 -0.05 0.00 0.01 0.00 -0.01 0.00 0.00 67 68 69 A A A Frequencies -- 1037.0968 1041.3004 1053.3607 Red. masses -- 2.6392 2.2562 1.8076 Frc consts -- 1.6725 1.4414 1.1817 IR Inten -- 7.7516 5.4671 3.0098 Dip. str. -- 29.8179 20.9453 11.3992 Rot. str. -- -22.7967 -0.5414 6.9403 E-M angle -- 127.2122 91.0687 78.9311 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 2 6 -0.01 0.00 0.01 0.00 0.00 -0.06 0.04 -0.03 0.02 3 6 0.03 -0.02 0.00 -0.03 0.03 0.04 -0.01 0.08 -0.01 4 6 -0.11 -0.03 -0.01 0.00 -0.02 0.02 -0.07 -0.01 -0.06 5 6 -0.05 -0.01 -0.04 0.04 0.00 0.02 0.04 0.00 0.04 6 6 0.01 -0.02 0.05 0.01 0.03 -0.04 0.00 0.00 -0.03 7 6 -0.04 0.01 0.01 0.02 -0.01 -0.01 0.01 0.01 -0.02 8 6 -0.03 0.01 -0.01 0.08 0.00 0.05 -0.02 -0.01 -0.01 9 6 0.00 -0.03 -0.01 -0.02 -0.04 0.06 0.02 0.07 -0.07 10 6 0.05 0.06 0.04 -0.01 0.02 -0.03 0.04 0.02 0.10 11 6 0.03 0.00 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.07 12 6 -0.03 -0.14 -0.01 -0.01 -0.05 -0.02 0.01 0.00 0.03 13 6 0.05 0.21 0.05 -0.04 0.14 0.02 -0.03 0.03 0.04 14 6 0.00 -0.13 -0.01 0.13 -0.08 0.00 0.05 -0.02 -0.01 15 6 0.02 0.07 0.00 -0.06 -0.01 0.01 -0.02 -0.01 0.01 16 6 0.09 0.06 -0.03 -0.10 -0.07 -0.03 -0.05 -0.04 0.00 17 6 -0.01 -0.06 0.05 -0.02 0.07 -0.01 0.01 0.03 0.00 18 6 -0.02 0.00 -0.02 0.05 -0.03 -0.01 -0.02 -0.03 0.01 19 1 0.00 0.25 0.09 0.00 0.16 0.02 -0.13 -0.05 0.03 20 6 0.01 -0.05 -0.03 -0.03 0.00 -0.07 0.04 -0.05 0.06 21 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 -0.02 -0.01 0.01 0.11 0.07 0.03 -0.06 -0.02 26 1 -0.04 0.04 -0.01 -0.02 -0.16 0.01 0.06 0.03 -0.01 27 1 0.05 -0.09 0.00 -0.11 0.16 0.14 0.03 0.15 -0.14 28 1 -0.13 -0.03 -0.02 0.07 -0.09 -0.10 -0.24 0.12 0.14 29 1 -0.06 -0.03 -0.02 -0.09 0.13 0.05 0.11 -0.26 -0.11 30 1 0.14 0.13 -0.09 -0.09 -0.06 0.04 -0.12 -0.10 0.07 31 1 -0.05 -0.20 0.24 0.03 0.15 -0.16 0.04 0.15 -0.18 32 1 0.12 0.13 -0.01 -0.09 -0.10 0.03 -0.10 -0.11 0.02 33 1 -0.14 0.17 -0.04 0.09 -0.15 0.03 0.09 -0.11 0.02 34 1 0.13 -0.15 -0.08 -0.15 0.14 0.06 -0.06 0.07 0.04 35 1 0.05 -0.01 -0.09 0.00 -0.05 0.07 -0.02 0.00 0.05 36 1 0.06 0.18 -0.11 0.04 -0.01 0.04 -0.06 0.18 -0.19 37 1 0.16 -0.02 -0.01 -0.10 0.04 0.00 0.30 -0.13 -0.02 38 1 -0.02 -0.09 0.01 -0.09 0.02 0.09 0.13 -0.11 -0.16 39 1 0.00 0.17 -0.02 0.01 0.06 -0.10 0.01 -0.01 0.09 40 1 -0.15 -0.09 -0.02 0.06 -0.08 -0.04 0.08 -0.03 -0.01 41 1 0.05 0.01 -0.05 0.27 -0.01 -0.08 0.06 -0.03 -0.02 42 1 -0.15 -0.21 -0.27 -0.09 0.03 0.03 0.02 0.00 0.04 43 1 0.00 -0.07 0.16 0.07 0.11 -0.18 0.02 0.04 -0.05 44 1 -0.02 -0.01 -0.02 0.03 -0.11 0.22 0.03 -0.01 0.07 45 1 0.10 0.09 0.03 -0.18 -0.06 -0.14 -0.15 -0.17 -0.03 46 1 -0.02 -0.01 -0.06 0.01 0.01 0.18 -0.03 -0.04 0.02 47 1 -0.13 -0.02 0.15 -0.06 -0.13 0.22 -0.07 0.10 -0.07 48 1 -0.05 0.03 0.10 0.18 0.19 -0.16 -0.22 -0.17 0.27 49 1 0.10 0.16 -0.16 0.16 0.08 0.01 -0.06 0.09 -0.16 50 1 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 51 1 0.00 0.02 0.01 -0.01 0.01 0.00 0.02 0.00 0.01 52 1 0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 53 1 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1061.1894 1074.1501 1091.0490 Red. masses -- 2.0924 2.1793 2.1268 Frc consts -- 1.3883 1.4815 1.4916 IR Inten -- 11.9214 79.8252 3.4303 Dip. str. -- 44.8168 296.4710 12.5430 Rot. str. -- -4.5253 94.6241 -14.7309 E-M angle -- 96.2134 68.5790 107.7279 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 -0.01 -0.03 0.00 0.00 0.01 0.01 -0.01 2 6 0.02 -0.03 0.04 -0.07 0.07 -0.07 -0.05 0.01 0.01 3 6 0.00 0.04 -0.02 -0.02 -0.10 0.03 0.08 -0.09 -0.01 4 6 -0.09 0.04 0.04 -0.08 0.03 -0.04 0.02 -0.01 0.00 5 6 0.01 0.00 0.02 -0.03 0.01 -0.03 0.02 -0.01 0.00 6 6 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.05 0.05 0.05 7 6 0.00 0.01 -0.01 0.02 -0.03 0.03 -0.02 -0.01 -0.02 8 6 -0.03 0.00 -0.03 0.15 -0.04 0.07 0.01 0.01 0.00 9 6 -0.03 -0.02 0.06 0.07 0.05 -0.03 0.00 0.02 0.01 10 6 0.12 0.01 -0.09 0.07 0.00 0.05 -0.02 -0.02 0.00 11 6 -0.08 -0.04 0.11 -0.05 0.01 -0.02 0.00 0.02 0.00 12 6 0.10 0.01 -0.10 0.06 0.00 -0.01 0.02 0.00 -0.02 13 6 -0.05 -0.05 0.01 -0.06 -0.05 -0.02 -0.04 0.01 0.02 14 6 -0.01 0.02 0.00 -0.03 0.02 0.03 0.12 0.01 -0.02 15 6 0.01 -0.01 0.00 0.03 -0.01 -0.02 -0.10 -0.03 0.00 16 6 0.00 0.00 0.01 0.00 -0.01 0.00 -0.11 0.02 0.02 17 6 0.01 0.00 0.01 -0.02 0.02 -0.03 0.10 -0.05 -0.07 18 6 -0.03 -0.01 0.00 0.06 0.02 0.00 -0.07 0.08 0.05 19 1 0.02 0.00 0.01 -0.09 -0.07 -0.02 -0.05 -0.02 0.00 20 6 0.04 -0.02 -0.05 -0.05 -0.03 0.01 0.01 -0.02 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.03 -0.10 -0.04 -0.23 0.25 0.07 -0.25 0.06 -0.02 26 1 0.01 0.09 -0.01 -0.06 -0.18 0.03 -0.07 0.04 0.00 27 1 0.06 0.07 -0.15 -0.14 -0.17 0.34 0.14 -0.29 -0.02 28 1 -0.20 0.06 0.01 -0.32 0.18 0.16 -0.02 0.00 0.00 29 1 -0.29 0.14 0.09 -0.06 -0.14 -0.04 0.03 0.00 0.00 30 1 -0.06 -0.05 0.04 0.10 0.04 -0.04 -0.02 0.02 -0.02 31 1 0.02 0.06 -0.08 -0.02 -0.10 0.10 0.00 0.05 -0.03 32 1 -0.04 -0.05 0.00 0.09 0.11 -0.05 -0.04 -0.05 0.04 33 1 0.05 -0.03 0.00 -0.02 0.02 0.00 -0.24 0.09 0.00 34 1 0.02 0.00 0.01 -0.02 0.01 0.00 -0.14 -0.01 -0.10 35 1 -0.03 0.03 0.01 -0.01 0.01 0.01 0.21 -0.26 -0.07 36 1 0.59 0.16 0.12 0.17 0.17 -0.09 0.01 -0.01 0.00 37 1 0.00 0.32 0.00 0.19 0.00 0.00 -0.04 -0.03 0.01 38 1 0.00 0.01 0.07 0.11 -0.04 -0.10 0.01 0.04 0.00 39 1 -0.06 -0.18 0.12 -0.02 -0.06 0.14 0.00 -0.01 0.00 40 1 0.04 0.01 0.00 -0.02 -0.03 -0.04 0.17 0.01 0.00 41 1 -0.04 0.00 0.02 0.00 0.03 0.01 0.20 -0.06 -0.04 42 1 0.03 -0.02 0.00 0.05 0.07 0.05 -0.08 -0.05 0.00 43 1 -0.01 -0.01 0.04 0.01 0.04 -0.13 -0.22 -0.15 0.11 44 1 0.00 0.02 -0.03 -0.01 -0.03 0.03 0.10 0.28 -0.11 45 1 -0.04 -0.08 0.02 0.09 0.17 -0.04 0.12 -0.16 0.26 46 1 -0.04 -0.05 -0.04 0.10 0.12 0.10 0.08 0.09 -0.29 47 1 -0.08 0.02 0.07 -0.05 -0.11 0.15 -0.05 0.00 0.05 48 1 -0.03 0.02 0.07 0.09 0.10 -0.03 -0.02 0.02 0.06 49 1 0.11 0.18 -0.19 0.04 -0.01 0.06 0.04 0.08 -0.07 50 1 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.01 0.01 51 1 -0.01 -0.01 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 52 1 -0.03 0.02 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 53 1 0.03 0.00 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 73 74 75 A A A Frequencies -- 1105.3854 1120.5472 1132.0115 Red. masses -- 3.3142 2.2487 1.0893 Frc consts -- 2.3859 1.6636 0.8224 IR Inten -- 2.1704 6.4888 4.7216 Dip. str. -- 7.8333 23.1015 16.6397 Rot. str. -- -11.7147 -0.1614 -11.5079 E-M angle -- 118.2644 90.3370 101.3866 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 3 6 -0.02 0.02 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 4 6 0.13 -0.02 0.02 0.01 -0.01 0.03 0.00 0.01 -0.01 5 6 -0.01 -0.01 0.00 0.02 0.04 0.00 0.00 0.00 0.00 6 6 -0.01 -0.02 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 7 6 0.00 0.02 -0.01 0.02 -0.10 0.03 0.00 0.01 0.00 8 6 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 9 6 0.02 0.11 0.02 0.01 0.01 -0.04 -0.02 -0.01 0.03 10 6 -0.10 -0.15 0.04 -0.02 0.00 -0.02 0.01 0.00 0.01 11 6 -0.06 0.24 0.01 0.01 0.03 0.03 -0.01 0.00 -0.01 12 6 0.13 -0.13 -0.17 0.01 -0.08 -0.04 0.01 0.01 0.00 13 6 -0.06 -0.02 0.04 0.01 0.07 -0.02 0.00 -0.01 0.00 14 6 0.00 0.00 -0.01 -0.13 -0.07 0.08 0.01 0.01 -0.01 15 6 -0.01 -0.01 0.01 0.13 0.07 -0.05 -0.01 -0.01 0.01 16 6 0.05 0.01 -0.02 -0.08 -0.07 0.09 0.01 0.01 -0.01 17 6 -0.03 0.00 0.02 0.05 0.03 -0.05 0.00 0.00 0.00 18 6 0.02 -0.02 -0.01 -0.02 0.04 0.01 0.00 0.00 0.00 19 1 -0.09 0.05 0.10 0.10 -0.01 -0.12 0.01 0.01 0.01 20 6 -0.01 -0.06 -0.02 0.00 -0.01 0.01 0.01 0.01 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.02 23 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 -0.02 24 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 25 1 0.14 -0.04 0.01 -0.10 -0.01 -0.03 0.01 0.00 0.00 26 1 -0.05 0.04 0.00 0.10 0.00 0.01 -0.02 0.01 0.00 27 1 -0.01 0.04 -0.04 0.05 -0.02 -0.08 0.00 0.00 0.00 28 1 -0.10 0.08 0.07 -0.03 -0.03 -0.05 0.05 0.00 0.02 29 1 0.18 -0.03 0.00 0.06 0.05 0.01 -0.04 -0.02 0.00 30 1 0.00 0.00 0.00 -0.02 -0.06 0.03 0.00 0.00 0.00 31 1 -0.01 -0.01 0.03 0.04 0.07 -0.14 0.00 0.00 0.01 32 1 0.00 0.00 0.01 0.01 0.03 -0.09 -0.01 -0.01 0.01 33 1 0.04 0.01 -0.01 -0.03 -0.08 0.02 0.00 0.01 0.00 34 1 0.06 -0.03 0.01 -0.16 0.12 0.02 0.01 -0.01 0.00 35 1 -0.04 0.06 0.00 0.03 -0.09 0.05 0.00 0.00 -0.01 36 1 -0.03 -0.08 0.02 -0.02 -0.04 0.04 0.00 0.01 -0.02 37 1 -0.30 -0.27 0.08 -0.04 0.05 -0.01 -0.01 -0.05 0.01 38 1 0.14 0.38 -0.06 -0.05 0.13 0.07 0.03 -0.05 -0.04 39 1 -0.04 0.27 0.21 0.00 0.09 -0.01 -0.01 0.03 0.04 40 1 0.03 0.02 0.02 -0.09 -0.26 -0.19 0.01 0.03 0.02 41 1 0.00 -0.05 0.00 -0.34 0.29 0.12 0.02 -0.03 -0.01 42 1 -0.07 -0.01 -0.02 0.39 -0.01 0.02 -0.03 0.00 0.00 43 1 0.05 0.02 0.01 -0.07 0.01 -0.13 0.01 0.00 0.02 44 1 -0.04 -0.07 0.00 0.06 0.11 -0.02 -0.01 -0.01 -0.01 45 1 0.02 0.09 -0.05 -0.13 -0.24 0.04 0.02 0.02 0.00 46 1 -0.03 -0.04 0.07 0.06 0.07 -0.10 -0.01 -0.01 0.00 47 1 -0.17 -0.07 0.24 -0.03 0.00 0.02 0.01 0.01 -0.02 48 1 -0.02 0.08 0.10 -0.02 -0.02 0.03 0.01 0.01 -0.01 49 1 0.14 0.17 -0.11 -0.01 0.00 0.00 0.01 0.01 -0.02 50 1 0.01 0.01 0.00 -0.12 -0.03 -0.08 -0.47 -0.08 -0.30 51 1 0.00 0.00 -0.01 0.07 0.00 0.04 0.36 0.01 0.20 52 1 -0.01 0.00 0.00 0.03 -0.10 0.05 0.07 -0.34 0.19 53 1 0.02 0.01 0.00 -0.01 0.12 -0.08 -0.02 0.48 -0.30 76 77 78 A A A Frequencies -- 1145.8687 1153.1531 1163.4372 Red. masses -- 2.4869 2.1761 1.7250 Frc consts -- 1.9239 1.7049 1.3757 IR Inten -- 23.1401 5.1935 2.6061 Dip. str. -- 80.5632 17.9673 8.9364 Rot. str. -- 9.5770 43.1840 -8.7517 E-M angle -- 83.4720 23.4727 113.6996 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.03 0.04 0.00 0.02 -0.02 0.01 0.01 -0.01 2 6 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.02 3 6 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 0.02 -0.05 4 6 0.01 -0.06 0.06 0.04 -0.06 -0.02 0.00 0.02 0.02 5 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 6 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 7 6 -0.01 0.03 -0.01 0.02 0.00 0.01 0.05 0.03 0.05 8 6 -0.05 0.00 -0.01 0.06 -0.03 0.01 0.01 -0.01 0.00 9 6 0.17 0.14 -0.13 -0.15 0.15 0.12 -0.06 -0.04 -0.10 10 6 -0.06 0.05 -0.07 -0.03 0.02 -0.01 0.00 -0.01 -0.04 11 6 0.10 -0.05 0.06 0.04 -0.03 0.00 0.00 0.01 0.06 12 6 -0.09 0.01 -0.04 -0.05 0.03 0.06 0.01 -0.02 -0.08 13 6 -0.02 -0.02 0.03 0.05 -0.03 -0.04 0.00 0.04 0.07 14 6 0.01 0.02 -0.02 -0.03 0.01 -0.02 0.04 0.00 -0.03 15 6 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.05 -0.01 0.02 16 6 0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.03 17 6 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 18 6 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.03 19 1 -0.04 -0.07 0.01 0.13 -0.13 -0.15 -0.07 -0.09 0.02 20 6 -0.07 -0.07 0.03 0.07 -0.10 -0.05 0.04 0.03 0.06 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.15 -0.01 0.02 -0.24 0.08 -0.02 -0.30 0.05 -0.05 26 1 -0.05 0.02 -0.01 0.00 0.01 0.01 0.40 -0.12 0.01 27 1 0.01 -0.01 -0.03 -0.05 -0.12 0.14 -0.15 -0.03 0.37 28 1 -0.33 -0.01 -0.10 0.04 -0.06 -0.04 -0.04 0.01 -0.02 29 1 0.19 0.13 0.02 0.18 -0.04 -0.05 0.13 -0.03 -0.01 30 1 -0.02 0.02 -0.01 0.03 -0.01 0.00 0.10 0.06 -0.04 31 1 -0.01 0.02 0.01 -0.01 -0.04 0.04 -0.04 -0.11 0.14 32 1 -0.02 -0.03 0.04 0.03 0.03 -0.01 0.07 0.07 0.02 33 1 0.01 0.00 0.00 0.04 0.00 0.00 0.10 -0.01 0.00 34 1 0.02 -0.02 0.00 0.03 -0.01 0.02 0.08 0.00 0.05 35 1 0.00 0.00 -0.01 -0.04 0.06 0.01 -0.10 0.13 0.03 36 1 0.09 0.05 0.05 -0.10 -0.07 0.03 -0.04 -0.14 0.09 37 1 0.08 0.29 -0.08 0.11 0.09 -0.05 0.06 0.18 -0.03 38 1 -0.23 0.13 0.24 -0.08 0.09 0.07 -0.06 0.18 0.11 39 1 0.07 -0.27 -0.31 0.03 -0.12 -0.09 -0.01 0.02 -0.01 40 1 0.08 0.02 0.01 -0.03 0.04 0.02 0.10 0.01 0.02 41 1 0.04 -0.07 -0.02 -0.09 0.00 0.01 -0.04 0.00 0.01 42 1 -0.02 0.00 0.02 0.02 -0.03 -0.01 -0.04 -0.03 0.00 43 1 0.02 -0.01 0.05 0.00 0.03 -0.13 -0.03 0.02 -0.14 44 1 -0.02 -0.01 -0.04 -0.01 -0.03 0.03 0.02 -0.01 0.05 45 1 0.04 0.07 -0.01 0.01 0.03 0.00 0.04 0.02 0.05 46 1 -0.03 -0.04 0.02 0.08 0.09 0.05 0.08 0.08 0.03 47 1 -0.12 -0.15 0.27 -0.25 0.07 0.16 0.09 0.14 -0.25 48 1 0.00 0.06 0.05 -0.12 0.04 0.27 -0.12 -0.17 0.08 49 1 0.04 -0.01 0.09 0.20 0.38 -0.41 -0.17 -0.10 -0.01 50 1 -0.14 -0.05 -0.09 0.02 -0.02 0.01 -0.05 -0.01 -0.03 51 1 -0.01 0.01 -0.01 -0.07 0.00 -0.04 -0.01 0.00 -0.01 52 1 0.02 -0.13 0.07 0.01 -0.05 0.03 0.00 -0.01 0.00 53 1 -0.03 0.16 -0.10 -0.03 -0.01 0.00 0.00 0.06 -0.03 79 80 81 A A A Frequencies -- 1171.9200 1175.4718 1191.3570 Red. masses -- 1.4260 1.6778 1.6059 Frc consts -- 1.1539 1.3659 1.3429 IR Inten -- 0.5617 0.7877 10.6744 Dip. str. -- 1.9123 2.6734 35.7444 Rot. str. -- 6.1367 -0.9736 -11.3017 E-M angle -- 40.5543 97.2869 105.4919 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.04 3 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.03 -0.02 0.08 4 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 5 6 0.00 0.00 0.00 0.04 -0.07 -0.01 0.01 0.03 0.02 6 6 0.00 0.00 0.00 0.03 -0.04 -0.03 0.01 0.03 0.03 7 6 0.00 0.00 0.00 -0.07 0.16 0.01 -0.02 -0.08 -0.06 8 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.08 -0.01 0.05 9 6 0.00 0.02 0.00 -0.02 -0.01 0.01 -0.07 -0.02 -0.01 10 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 11 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.05 12 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.06 13 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.01 0.03 14 6 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.02 15 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 16 6 0.00 0.00 0.00 -0.06 -0.03 0.04 0.02 0.05 0.01 17 6 0.00 0.00 0.00 0.04 0.00 -0.04 -0.02 -0.02 0.00 18 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.04 0.01 -0.04 19 1 0.03 -0.01 -0.02 0.06 -0.07 -0.11 0.01 -0.02 0.00 20 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.03 0.02 0.02 21 16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.11 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.09 -0.10 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 24 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 0.01 0.00 0.10 0.01 0.02 0.11 0.03 0.04 26 1 0.00 0.00 0.00 0.00 -0.05 0.00 -0.17 -0.04 0.01 27 1 -0.01 -0.02 0.02 -0.11 0.07 0.12 0.04 0.21 -0.24 28 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.05 0.06 0.06 29 1 0.02 0.01 0.00 0.01 -0.03 -0.01 0.22 -0.19 -0.09 30 1 0.00 0.00 0.00 -0.05 0.17 -0.11 -0.05 -0.09 0.06 31 1 0.00 0.00 0.01 -0.05 0.13 0.05 0.05 0.01 -0.11 32 1 0.00 0.00 0.01 -0.13 -0.18 0.27 -0.02 0.00 -0.11 33 1 0.01 0.00 0.00 0.13 -0.11 0.01 -0.13 0.05 0.00 34 1 0.01 0.00 0.00 0.06 -0.01 0.04 -0.07 -0.02 -0.07 35 1 -0.01 0.01 0.00 0.00 -0.02 0.04 0.08 -0.09 -0.05 36 1 -0.02 -0.01 0.01 -0.04 -0.03 0.01 -0.22 -0.23 0.08 37 1 0.02 0.03 -0.01 0.04 0.02 -0.01 0.30 0.28 -0.07 38 1 -0.03 0.01 0.03 0.00 0.04 0.01 -0.07 0.31 0.14 39 1 0.00 0.01 -0.02 0.00 0.01 0.02 0.00 -0.04 0.01 40 1 0.00 0.00 0.00 0.08 -0.12 -0.09 -0.01 0.03 0.03 41 1 -0.01 0.00 0.00 -0.15 0.11 0.07 -0.02 -0.03 0.00 42 1 0.01 0.00 0.00 0.21 -0.13 -0.02 -0.03 0.00 -0.01 43 1 0.00 0.00 -0.01 0.04 -0.05 0.32 0.09 -0.03 0.31 44 1 0.00 0.00 0.00 -0.03 0.10 -0.34 -0.04 -0.02 -0.08 45 1 0.01 0.01 0.00 0.23 0.31 0.03 -0.06 -0.01 -0.10 46 1 0.01 0.01 0.00 -0.20 -0.28 -0.01 -0.11 -0.12 0.02 47 1 -0.02 -0.01 0.03 -0.01 0.02 -0.01 0.04 0.08 -0.13 48 1 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.04 -0.08 0.02 49 1 0.02 0.02 -0.02 0.00 0.01 -0.02 -0.07 -0.01 -0.04 50 1 -0.10 0.15 -0.06 0.02 0.00 0.01 -0.03 0.00 -0.02 51 1 0.56 0.06 0.34 -0.01 0.00 -0.01 -0.01 0.00 -0.01 52 1 -0.07 0.57 -0.34 0.00 0.00 0.00 -0.01 0.03 -0.02 53 1 0.17 -0.07 0.06 0.00 -0.02 0.01 0.00 0.03 -0.01 82 83 84 A A A Frequencies -- 1199.3987 1221.6283 1224.8739 Red. masses -- 1.5746 1.6686 1.6308 Frc consts -- 1.3346 1.4672 1.4416 IR Inten -- 3.1590 2.6401 3.7749 Dip. str. -- 10.5074 8.6217 12.2949 Rot. str. -- 1.0989 -4.9855 -6.8722 E-M angle -- 88.0666 118.0186 100.5748 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.02 -0.03 0.03 -0.01 0.01 0.00 0.03 3 6 -0.02 0.00 -0.02 -0.02 -0.07 0.03 0.01 0.01 -0.06 4 6 0.01 -0.01 0.01 0.01 0.00 0.00 -0.03 0.01 -0.08 5 6 -0.05 0.04 -0.02 0.02 -0.03 -0.08 -0.02 0.00 -0.02 6 6 -0.03 0.03 -0.01 0.02 0.01 -0.07 -0.02 0.00 -0.03 7 6 0.10 -0.12 0.06 -0.04 0.02 0.18 0.05 -0.01 0.08 8 6 0.00 -0.03 -0.02 0.01 -0.01 -0.01 -0.06 0.00 -0.04 9 6 0.00 0.03 0.01 -0.02 0.01 0.00 0.06 -0.03 0.11 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 11 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 12 6 -0.01 0.01 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.03 -0.02 -0.03 14 6 0.03 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.02 15 6 -0.05 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 16 6 -0.04 0.03 0.03 0.03 0.02 -0.01 -0.03 -0.02 0.00 17 6 0.03 -0.01 -0.04 -0.02 0.00 -0.03 0.04 0.00 0.00 18 6 0.02 0.00 -0.01 0.01 0.03 -0.02 -0.04 0.00 0.02 19 1 0.00 -0.08 -0.05 -0.06 0.02 0.07 0.16 0.25 0.07 20 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.03 0.02 -0.04 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.17 -0.09 -0.03 -0.09 0.03 -0.02 0.18 -0.12 -0.02 26 1 0.28 -0.08 0.03 0.18 -0.11 0.02 -0.07 0.12 -0.01 27 1 -0.19 0.43 0.08 0.19 0.02 -0.50 -0.04 0.04 0.02 28 1 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.08 0.12 29 1 -0.06 0.07 0.03 0.02 0.00 0.00 0.11 -0.23 -0.12 30 1 0.12 -0.01 0.01 0.07 0.25 -0.19 0.07 0.07 -0.05 31 1 0.01 -0.12 0.03 -0.06 0.09 0.09 -0.03 -0.03 0.07 32 1 0.14 0.18 -0.15 0.01 -0.02 0.18 0.06 0.06 0.02 33 1 -0.02 0.01 0.00 0.15 -0.23 0.04 0.08 -0.05 0.00 34 1 -0.05 0.07 0.03 -0.11 0.18 0.12 0.00 0.06 0.07 35 1 -0.06 0.06 0.04 -0.04 -0.04 0.16 -0.07 0.06 0.06 36 1 0.11 0.10 -0.03 0.03 0.02 0.00 -0.27 -0.17 0.01 37 1 -0.13 -0.11 0.02 -0.02 -0.01 0.00 0.40 0.21 -0.06 38 1 0.02 -0.12 -0.05 0.00 -0.01 0.00 -0.05 0.31 0.09 39 1 0.01 -0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.10 0.03 40 1 0.07 -0.01 -0.02 -0.13 0.10 0.08 0.00 -0.02 -0.01 41 1 0.03 0.00 0.00 0.11 -0.05 -0.05 0.14 -0.03 -0.04 42 1 -0.06 -0.02 -0.03 -0.13 -0.01 -0.07 -0.04 0.03 -0.01 43 1 0.04 -0.07 0.41 0.08 -0.01 0.23 -0.10 -0.01 -0.20 44 1 0.01 0.08 -0.17 0.03 -0.03 0.18 0.07 0.06 0.09 45 1 0.07 0.11 -0.01 -0.18 -0.22 -0.06 0.12 0.09 0.10 46 1 -0.22 -0.29 -0.04 0.08 0.10 -0.02 -0.05 -0.06 -0.08 47 1 -0.04 -0.01 0.04 0.00 0.01 -0.01 0.03 -0.08 0.06 48 1 -0.02 0.01 0.04 -0.01 0.00 0.03 0.09 0.11 -0.11 49 1 0.03 0.04 -0.03 0.00 0.01 -0.02 0.07 -0.01 0.09 50 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 51 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 52 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 85 86 87 A A A Frequencies -- 1252.3733 1257.4586 1260.0376 Red. masses -- 1.2864 1.3410 1.3346 Frc consts -- 1.1888 1.2493 1.2484 IR Inten -- 29.1482 2.5181 7.2157 Dip. str. -- 92.8507 7.9889 22.8457 Rot. str. -- 3.9480 -13.7145 0.7583 E-M angle -- 87.8609 133.7912 88.9091 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.01 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.04 0.00 4 6 0.00 0.01 -0.02 -0.05 -0.03 -0.01 0.01 0.01 -0.01 5 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.00 6 6 0.00 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.02 0.00 7 6 0.00 0.01 -0.04 0.04 0.00 0.01 0.07 0.04 0.00 8 6 -0.07 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 0.01 9 6 0.03 -0.01 0.04 0.05 0.06 -0.02 0.01 -0.04 0.02 10 6 0.00 -0.01 0.02 0.04 0.05 -0.02 -0.01 -0.01 0.02 11 6 0.01 0.01 -0.01 -0.04 -0.04 0.04 0.01 0.02 -0.02 12 6 -0.01 0.00 0.00 0.06 0.01 -0.02 -0.02 -0.02 0.03 13 6 0.00 -0.01 -0.01 -0.03 0.00 0.00 -0.03 0.05 0.00 14 6 0.00 0.00 0.02 0.01 0.02 0.00 0.03 0.01 -0.03 15 6 0.01 0.01 -0.02 -0.03 -0.01 0.01 -0.06 -0.02 0.04 16 6 -0.03 0.01 0.03 0.00 0.01 0.00 0.03 0.01 -0.01 17 6 -0.04 0.03 -0.03 -0.02 0.01 -0.01 -0.03 0.00 -0.01 18 6 0.06 -0.03 0.02 0.01 -0.01 0.00 0.00 0.01 0.00 19 1 0.06 0.16 0.07 -0.03 -0.12 -0.07 0.28 -0.13 -0.28 20 6 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.22 0.06 -0.03 -0.01 0.01 0.01 0.08 -0.03 0.01 26 1 0.26 -0.06 0.00 -0.13 0.07 -0.01 -0.14 0.06 -0.01 27 1 -0.03 -0.23 0.22 0.04 -0.08 -0.06 0.08 0.01 -0.21 28 1 -0.03 0.04 0.05 0.33 -0.21 -0.15 -0.11 0.08 0.06 29 1 0.02 -0.07 -0.03 -0.10 0.10 0.01 -0.02 -0.03 0.00 30 1 -0.02 -0.04 0.03 0.04 0.00 0.00 0.06 -0.01 0.00 31 1 0.01 0.00 -0.01 -0.01 -0.03 0.03 -0.02 -0.09 0.08 32 1 -0.01 -0.01 -0.01 0.03 0.03 0.00 0.04 0.04 0.02 33 1 -0.02 0.03 0.00 0.03 0.01 0.00 0.04 0.06 -0.01 34 1 0.02 -0.04 -0.03 0.02 0.01 0.02 0.07 -0.03 0.02 35 1 0.02 -0.01 -0.04 -0.03 0.04 0.00 -0.05 0.08 -0.02 36 1 0.00 0.02 -0.02 -0.37 -0.29 0.08 0.12 0.10 -0.02 37 1 0.09 0.03 -0.01 0.09 0.09 -0.03 0.00 -0.05 0.01 38 1 -0.02 0.11 0.02 0.06 -0.23 -0.03 -0.02 0.12 0.01 39 1 0.02 -0.11 -0.02 -0.09 0.48 0.15 0.04 -0.20 -0.04 40 1 -0.07 0.01 0.00 0.19 -0.09 -0.07 0.43 -0.20 -0.15 41 1 0.08 -0.05 -0.02 -0.06 0.01 0.03 -0.35 0.16 0.13 42 1 0.00 -0.01 -0.03 0.04 -0.03 0.03 0.11 -0.08 0.08 43 1 0.18 0.01 0.50 0.06 0.00 0.16 0.05 0.01 0.09 44 1 -0.12 -0.06 -0.31 -0.03 -0.02 -0.05 -0.01 -0.05 0.11 45 1 -0.27 -0.25 -0.13 -0.07 -0.07 -0.03 -0.12 -0.16 -0.02 46 1 0.19 0.18 0.16 0.09 0.09 0.05 0.13 0.16 0.02 47 1 0.01 -0.04 0.03 -0.04 -0.03 0.07 0.01 0.00 0.00 48 1 0.05 0.05 -0.04 -0.01 0.02 0.04 0.01 0.01 -0.03 49 1 0.03 -0.01 0.04 0.04 0.03 0.00 0.00 -0.03 0.03 50 1 0.01 0.00 0.00 0.02 0.00 0.01 0.06 0.01 0.03 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.04 52 1 0.00 -0.01 0.01 0.01 -0.03 0.01 0.01 -0.04 0.03 53 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.01 88 89 90 A A A Frequencies -- 1273.1436 1279.5083 1287.2022 Red. masses -- 1.5078 1.3332 1.7536 Frc consts -- 1.4399 1.2860 1.7119 IR Inten -- 4.3587 2.5243 19.1954 Dip. str. -- 13.6580 7.8706 59.4918 Rot. str. -- 29.6082 -2.2601 20.6872 E-M angle -- 58.6142 93.3329 58.6601 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 2 6 -0.06 0.05 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 3 6 0.03 -0.06 0.06 -0.01 0.02 0.01 0.01 -0.07 -0.06 4 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.01 -0.01 0.02 0.01 0.01 0.00 -0.04 -0.02 0.01 6 6 0.01 -0.01 0.03 0.01 0.01 -0.01 -0.04 -0.03 0.02 7 6 -0.03 0.06 -0.08 -0.03 -0.03 0.02 0.11 0.11 -0.05 8 6 -0.03 -0.04 -0.05 -0.01 0.00 0.00 0.05 0.00 0.02 9 6 0.03 0.03 0.04 0.00 0.00 -0.01 -0.03 0.01 -0.02 10 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 11 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 13 6 -0.01 -0.01 -0.01 -0.01 0.00 0.02 0.03 -0.02 0.00 14 6 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 15 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.04 0.02 -0.02 16 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.07 -0.03 0.02 17 6 -0.02 -0.02 0.00 0.01 0.00 0.02 -0.01 0.01 -0.07 18 6 0.00 0.06 0.00 0.00 -0.01 -0.01 0.00 0.04 0.05 19 1 0.08 0.02 -0.04 0.10 0.02 -0.03 -0.19 0.06 0.17 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 -0.10 -0.03 -0.04 -0.02 -0.01 -0.01 23 6 0.00 0.01 0.00 0.01 0.10 -0.05 0.00 0.03 -0.02 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.09 -0.06 -0.04 -0.06 0.03 0.00 0.24 -0.09 0.01 26 1 0.69 -0.31 0.04 0.00 -0.01 0.00 -0.30 0.14 -0.01 27 1 -0.04 0.27 0.02 0.01 -0.05 0.01 -0.08 0.16 0.02 28 1 0.07 -0.03 -0.01 -0.04 0.01 0.00 -0.07 0.02 0.00 29 1 -0.01 -0.01 -0.02 0.05 -0.02 -0.01 0.08 -0.01 0.00 30 1 -0.06 -0.04 0.03 -0.01 0.02 -0.01 0.05 -0.06 0.03 31 1 0.00 0.00 0.00 0.01 0.03 -0.03 -0.02 -0.12 0.11 32 1 -0.06 -0.07 0.03 0.00 0.00 -0.02 0.02 0.02 0.06 33 1 -0.04 0.07 -0.01 -0.01 -0.04 0.01 0.07 0.12 -0.02 34 1 0.05 -0.09 -0.06 -0.04 0.03 0.00 0.15 -0.09 0.02 35 1 0.05 -0.02 -0.08 0.01 -0.03 0.03 -0.06 0.12 -0.08 36 1 -0.10 -0.07 0.01 0.00 -0.02 0.01 0.03 0.01 0.00 37 1 0.08 0.04 -0.01 0.01 0.04 -0.01 -0.05 0.03 0.00 38 1 0.00 -0.02 0.00 -0.01 -0.04 0.01 0.00 -0.07 0.00 39 1 -0.01 0.09 0.03 0.00 0.01 -0.02 -0.01 0.04 -0.02 40 1 0.07 -0.04 -0.02 -0.01 0.03 0.02 -0.29 0.11 0.10 41 1 -0.04 0.03 0.01 0.03 -0.03 -0.02 0.24 -0.05 -0.09 42 1 0.06 -0.01 0.04 -0.04 0.01 -0.01 0.10 0.00 -0.01 43 1 -0.05 -0.01 -0.17 -0.01 0.00 -0.04 0.04 -0.02 0.20 44 1 0.05 -0.02 0.28 -0.02 0.01 -0.09 0.08 -0.01 0.32 45 1 -0.08 -0.16 0.02 0.06 0.09 0.00 -0.19 -0.28 0.03 46 1 -0.10 -0.10 -0.10 -0.01 -0.01 0.02 0.02 0.00 -0.07 47 1 -0.02 -0.03 0.05 0.01 0.01 -0.02 0.00 0.03 -0.02 48 1 0.02 0.04 0.00 0.00 0.00 0.00 -0.02 -0.04 0.01 49 1 0.04 0.02 0.01 -0.01 -0.01 0.01 -0.03 0.00 -0.04 50 1 0.04 0.01 0.02 0.33 0.07 0.18 0.05 0.02 0.03 51 1 0.05 0.00 0.03 0.44 0.01 0.29 0.12 0.00 0.07 52 1 0.01 -0.05 0.03 0.08 -0.44 0.29 0.01 -0.11 0.07 53 1 0.00 -0.04 0.02 0.02 -0.38 0.20 0.01 -0.12 0.07 91 92 93 A A A Frequencies -- 1311.0389 1323.2937 1325.4032 Red. masses -- 1.3192 1.2116 1.2862 Frc consts -- 1.3359 1.2501 1.3312 IR Inten -- 15.0811 24.4900 1.5399 Dip. str. -- 45.8906 73.8311 4.6350 Rot. str. -- 26.1336 26.7928 -0.8634 E-M angle -- 73.4659 61.9104 94.9109 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.07 0.05 0.04 0.01 0.00 0.00 0.03 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 8 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.03 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 0.06 14 6 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.08 0.03 0.01 15 6 0.01 -0.01 0.02 0.01 0.00 -0.01 0.02 -0.01 -0.02 16 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.02 17 6 -0.01 -0.01 -0.09 0.00 0.00 0.00 0.00 0.01 -0.03 18 6 0.02 0.01 0.02 -0.01 -0.01 0.00 -0.05 -0.05 0.00 19 1 0.04 0.10 0.04 0.09 -0.03 -0.06 0.26 -0.24 -0.26 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.03 -0.01 -0.09 0.01 0.00 0.02 23 6 0.00 0.00 0.00 0.00 -0.03 0.08 0.00 0.00 -0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.42 0.21 0.02 0.02 -0.01 0.00 0.07 -0.03 0.00 26 1 0.01 0.00 -0.01 -0.01 0.01 0.00 0.02 0.00 0.00 27 1 0.07 -0.24 -0.08 -0.01 0.03 0.02 -0.02 0.14 0.03 28 1 0.02 -0.01 0.00 -0.03 0.02 0.01 0.19 -0.08 -0.04 29 1 -0.01 0.01 0.00 0.05 -0.02 -0.01 -0.15 0.07 0.03 30 1 0.02 -0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 31 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 32 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 33 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 34 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 35 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 36 1 0.00 0.01 -0.01 0.03 0.03 0.00 0.02 -0.01 0.02 37 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.10 0.02 38 1 0.00 0.02 0.00 0.00 -0.03 0.00 -0.02 0.19 0.02 39 1 0.00 -0.02 0.00 -0.01 0.08 0.01 0.02 -0.15 0.02 40 1 0.06 -0.04 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 41 1 0.03 0.04 -0.02 0.14 -0.09 -0.06 0.45 -0.33 -0.19 42 1 0.14 -0.04 0.06 0.04 0.00 0.01 0.23 -0.01 0.08 43 1 0.04 -0.04 0.22 0.01 0.00 0.02 0.04 0.00 0.13 44 1 0.16 -0.01 0.57 0.01 0.00 0.02 0.04 -0.01 0.13 45 1 0.15 0.18 0.05 0.01 0.01 0.01 0.14 0.15 0.05 46 1 -0.25 -0.32 -0.01 0.03 0.03 0.00 0.18 0.23 0.05 47 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 48 1 0.03 0.03 0.00 0.00 0.00 0.00 -0.03 -0.03 0.02 49 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 50 1 0.01 0.00 0.00 0.58 -0.02 0.34 -0.11 0.01 -0.07 51 1 0.00 0.00 0.00 -0.01 0.14 0.08 -0.01 -0.03 -0.02 52 1 0.00 0.00 0.00 0.13 0.02 -0.07 -0.03 0.00 0.01 53 1 0.00 0.01 0.00 -0.15 0.54 -0.33 0.03 -0.09 0.05 94 95 96 A A A Frequencies -- 1328.6705 1333.9050 1343.4907 Red. masses -- 1.2562 1.2889 1.4459 Frc consts -- 1.3066 1.3512 1.5377 IR Inten -- 2.4371 1.1446 3.0399 Dip. str. -- 7.3175 3.4233 9.0267 Rot. str. -- 27.7674 -3.2035 4.7718 E-M angle -- 5.6393 104.2292 81.8599 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 3 6 -0.02 0.00 -0.03 -0.03 0.00 -0.01 0.04 0.02 -0.08 4 6 -0.02 0.00 -0.02 0.01 0.00 0.01 0.02 -0.01 0.00 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.01 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.01 7 6 0.01 0.01 0.01 0.02 0.01 0.01 -0.09 -0.04 0.02 8 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.02 0.02 -0.03 -0.01 -0.02 0.01 0.02 -0.02 0.02 10 6 0.04 -0.01 0.05 -0.03 0.01 -0.03 -0.02 0.02 -0.02 11 6 -0.01 0.02 -0.02 0.01 -0.02 0.00 0.00 -0.01 0.01 12 6 -0.02 -0.01 -0.02 0.02 -0.01 0.02 0.03 -0.01 0.01 13 6 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.05 0.01 0.03 14 6 0.01 0.00 -0.02 -0.06 0.04 0.01 0.03 -0.01 -0.05 15 6 0.01 0.01 -0.01 0.00 -0.01 -0.02 0.02 0.00 0.02 16 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.04 0.02 0.00 17 6 0.00 -0.01 0.02 0.00 -0.02 0.05 -0.02 0.00 -0.06 18 6 0.06 0.07 0.02 0.06 0.07 0.01 0.00 0.00 0.03 19 1 0.02 -0.24 -0.15 0.32 -0.04 -0.18 0.25 -0.25 -0.30 20 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 0.01 23 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.03 0.01 0.00 -0.06 0.02 0.00 0.16 -0.10 -0.01 26 1 -0.08 0.02 0.00 -0.04 0.00 0.00 -0.10 0.07 -0.01 27 1 -0.02 -0.15 0.07 0.02 -0.18 0.00 -0.15 -0.02 0.35 28 1 0.32 -0.13 -0.06 -0.19 0.08 0.03 -0.20 0.08 0.05 29 1 -0.34 0.15 0.06 0.23 -0.09 -0.04 0.07 -0.05 -0.02 30 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.08 0.03 -0.02 31 1 -0.01 -0.01 0.03 -0.01 -0.01 0.03 0.01 0.06 -0.02 32 1 0.00 0.00 0.02 0.01 0.01 0.02 -0.04 -0.04 -0.03 33 1 0.02 0.00 0.00 0.03 0.00 0.00 -0.09 -0.04 0.00 34 1 0.01 0.00 0.01 0.02 0.00 0.02 -0.09 0.04 -0.01 35 1 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 -0.02 0.06 36 1 -0.05 -0.06 0.03 0.08 0.06 0.00 -0.01 0.00 0.02 37 1 0.06 -0.12 0.03 -0.06 0.04 -0.02 0.01 0.05 -0.02 38 1 -0.04 0.31 0.04 0.02 -0.16 -0.03 0.02 -0.14 -0.02 39 1 0.04 -0.33 0.02 -0.02 0.25 0.01 -0.02 0.19 0.01 40 1 -0.15 0.13 0.09 0.18 -0.12 -0.10 -0.23 0.22 0.17 41 1 -0.04 0.01 0.00 0.34 -0.30 -0.13 -0.19 0.13 0.04 42 1 -0.17 0.04 -0.07 -0.01 0.03 -0.01 -0.15 0.00 -0.06 43 1 -0.05 -0.01 -0.12 -0.07 -0.01 -0.17 0.06 -0.01 0.17 44 1 -0.02 0.00 -0.07 -0.06 0.00 -0.19 0.08 -0.03 0.34 45 1 -0.19 -0.22 -0.05 -0.18 -0.21 -0.06 -0.06 -0.09 0.03 46 1 -0.23 -0.30 -0.07 -0.22 -0.28 -0.06 -0.02 -0.05 -0.01 47 1 0.00 -0.01 0.02 0.01 0.01 -0.02 0.03 -0.03 0.00 48 1 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 49 1 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.01 0.03 50 1 0.08 0.00 0.05 -0.11 0.00 -0.07 -0.05 0.00 -0.03 51 1 0.02 0.02 0.02 -0.04 -0.02 -0.04 -0.03 -0.01 -0.03 52 1 0.01 -0.02 0.01 -0.02 0.03 -0.01 -0.01 0.02 -0.02 53 1 -0.02 0.04 -0.03 0.02 -0.05 0.03 0.01 -0.02 0.01 97 98 99 A A A Frequencies -- 1354.8201 1367.4483 1373.9249 Red. masses -- 1.4647 1.3442 1.3495 Frc consts -- 1.5840 1.4810 1.5009 IR Inten -- 3.9279 2.8530 9.0823 Dip. str. -- 11.5659 8.3234 26.3719 Rot. str. -- 18.9851 5.1921 -12.3092 E-M angle -- 48.2453 39.4338 105.4228 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.11 -0.02 0.02 3 6 0.03 0.00 -0.08 0.00 0.01 0.00 0.00 -0.10 0.00 4 6 -0.02 0.01 0.01 -0.03 0.04 0.00 -0.02 0.01 0.01 5 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 6 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 7 6 -0.09 -0.03 0.04 0.00 0.00 0.00 -0.03 0.01 0.00 8 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.04 0.01 -0.02 9 6 -0.02 0.02 -0.02 0.01 0.00 0.01 0.01 0.01 -0.02 10 6 0.02 -0.01 0.00 -0.10 -0.08 0.04 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.03 -0.08 -0.03 0.00 -0.01 -0.01 12 6 -0.02 0.01 -0.01 0.00 0.03 -0.01 0.00 0.00 0.01 13 6 0.05 0.00 -0.04 0.01 0.00 0.00 -0.02 -0.01 0.00 14 6 -0.05 0.03 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 15 6 -0.01 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.06 0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 17 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.02 0.03 0.03 0.00 0.00 0.00 -0.01 0.02 -0.01 19 1 -0.24 0.25 0.28 -0.18 -0.15 0.00 0.21 0.16 0.00 20 6 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.02 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.16 -0.10 -0.02 0.02 -0.01 0.00 -0.43 0.25 0.03 26 1 -0.12 0.06 0.00 0.00 0.00 0.00 -0.20 0.19 -0.02 27 1 -0.15 0.01 0.33 0.01 -0.03 0.00 -0.25 0.62 0.08 28 1 0.13 -0.06 -0.04 0.39 -0.10 -0.01 0.10 -0.05 -0.03 29 1 0.01 0.01 0.00 0.09 0.00 -0.02 0.08 -0.01 -0.01 30 1 -0.07 0.05 -0.03 0.00 0.00 0.00 -0.04 -0.08 0.02 31 1 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 -0.02 0.08 32 1 -0.03 -0.03 -0.02 0.00 0.00 0.00 -0.05 -0.04 0.08 33 1 -0.10 -0.04 -0.01 0.00 0.00 0.00 -0.04 -0.03 0.01 34 1 -0.10 0.05 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 35 1 0.00 0.00 0.08 0.00 0.00 0.00 0.01 -0.01 0.02 36 1 0.01 -0.01 -0.02 0.43 0.38 -0.10 0.04 0.03 -0.01 37 1 -0.04 -0.03 0.02 0.26 0.17 -0.04 -0.04 -0.04 0.01 38 1 -0.01 0.06 0.01 0.00 0.31 0.04 0.01 0.05 0.00 39 1 0.01 -0.14 -0.02 -0.02 0.44 0.01 0.00 0.02 0.00 40 1 0.48 -0.31 -0.21 0.00 0.00 0.00 0.02 0.00 -0.01 41 1 0.05 -0.06 -0.01 -0.03 0.02 0.01 -0.05 -0.01 0.02 42 1 0.03 -0.05 0.03 -0.02 0.00 -0.01 -0.15 0.02 -0.06 43 1 0.03 -0.01 0.06 0.00 0.00 0.01 0.01 0.01 -0.06 44 1 0.02 -0.02 0.16 0.00 0.00 0.01 -0.01 0.03 -0.04 45 1 -0.13 -0.17 -0.01 0.00 0.00 0.00 -0.06 -0.02 -0.04 46 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.05 0.05 -0.08 47 1 -0.02 0.02 0.01 0.03 -0.02 -0.01 0.00 0.03 -0.07 48 1 -0.02 -0.03 0.01 0.01 0.00 -0.02 0.06 0.05 -0.02 49 1 -0.02 0.01 -0.04 0.03 0.03 0.00 0.01 0.04 -0.02 50 1 0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 51 1 0.03 0.01 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.01 52 1 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 53 1 -0.01 -0.01 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1384.0323 1391.3785 1395.1992 Red. masses -- 1.3405 1.3927 1.3583 Frc consts -- 1.5129 1.5885 1.5578 IR Inten -- 1.9031 2.3154 4.4915 Dip. str. -- 5.4855 6.6388 12.8429 Rot. str. -- -1.3650 -6.1973 7.4636 E-M angle -- 94.3081 110.3345 68.4182 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 4 6 -0.10 0.02 0.04 0.06 -0.04 0.00 -0.03 0.00 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.04 0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 8 6 0.03 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 9 6 0.01 0.03 -0.03 -0.03 0.00 -0.03 0.01 0.00 0.01 10 6 0.05 0.01 -0.03 0.03 0.07 0.03 0.03 0.02 -0.01 11 6 -0.02 -0.01 -0.01 0.00 -0.13 -0.04 -0.01 -0.04 -0.01 12 6 0.00 -0.01 0.01 0.01 0.03 -0.01 0.00 0.01 0.00 13 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 14 6 0.02 0.00 -0.01 0.00 0.01 0.00 0.04 -0.03 0.01 15 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.01 16 6 -0.01 -0.02 0.03 0.00 -0.01 0.02 0.00 0.06 -0.10 17 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.05 18 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 19 1 0.33 0.26 0.00 0.13 0.21 0.08 0.01 0.03 0.01 20 6 -0.01 -0.02 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.17 -0.10 -0.01 0.04 -0.02 0.00 -0.05 0.02 -0.01 26 1 0.05 -0.06 0.01 0.01 -0.01 0.00 -0.04 0.01 0.01 27 1 0.08 -0.18 -0.04 0.01 -0.03 0.00 -0.04 0.05 0.04 28 1 0.29 -0.16 -0.09 -0.32 0.12 0.08 0.03 -0.02 0.00 29 1 0.51 -0.14 -0.10 -0.26 0.15 0.08 0.22 -0.06 -0.05 30 1 -0.02 -0.02 0.01 -0.02 -0.02 0.01 0.11 0.17 -0.06 31 1 0.01 -0.04 0.03 0.00 -0.02 0.03 -0.02 0.12 -0.19 32 1 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.12 0.08 -0.08 33 1 0.04 0.00 0.01 0.01 -0.01 0.00 -0.12 0.06 -0.04 34 1 0.03 -0.01 0.00 0.02 -0.01 0.00 -0.12 0.06 0.03 35 1 0.01 -0.02 -0.02 0.01 -0.02 -0.01 -0.05 0.12 0.05 36 1 0.09 0.01 0.01 -0.12 0.05 -0.06 0.00 0.01 -0.01 37 1 -0.29 -0.21 0.06 -0.20 -0.22 0.06 -0.18 -0.14 0.04 38 1 0.02 0.13 -0.02 -0.08 0.59 0.11 0.00 0.19 0.02 39 1 0.00 -0.09 0.01 -0.03 0.34 0.19 -0.01 0.05 0.04 40 1 -0.02 0.03 0.01 0.06 -0.03 -0.02 -0.24 0.14 0.13 41 1 -0.07 0.02 0.03 -0.01 -0.01 0.00 0.00 0.12 0.01 42 1 -0.22 0.04 -0.09 -0.13 0.03 -0.04 0.63 -0.13 0.25 43 1 0.02 0.01 0.03 0.01 0.00 0.01 -0.05 -0.02 -0.04 44 1 0.02 0.01 0.05 0.01 0.01 0.02 -0.05 -0.04 -0.10 45 1 0.05 0.05 0.02 0.02 0.02 0.01 -0.07 -0.10 -0.02 46 1 0.02 0.02 0.02 0.01 0.02 0.00 -0.05 -0.06 0.00 47 1 0.02 0.04 -0.13 -0.04 0.03 0.03 -0.01 0.00 0.03 48 1 0.09 0.03 -0.06 -0.04 -0.03 0.04 -0.02 0.01 0.02 49 1 0.02 0.11 -0.08 -0.06 -0.06 0.00 0.00 -0.03 0.03 50 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 51 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 52 1 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 53 1 0.00 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1406.3458 1418.7544 1425.2329 Red. masses -- 1.3152 1.2948 1.2069 Frc consts -- 1.5326 1.5355 1.4444 IR Inten -- 0.8179 2.5617 19.0282 Dip. str. -- 2.3201 7.2033 53.2621 Rot. str. -- 2.4313 -3.7786 -19.7031 E-M angle -- 79.6976 103.5304 119.6196 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 4 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 5 6 -0.01 -0.01 0.01 -0.02 -0.06 0.06 0.00 0.00 0.00 6 6 0.01 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.01 0.04 -0.03 0.00 0.00 0.00 8 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 9 6 -0.03 0.03 -0.08 0.00 0.00 0.00 0.02 -0.01 0.02 10 6 -0.05 -0.04 0.02 0.00 0.00 0.00 0.01 0.02 0.00 11 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 -0.04 -0.04 0.00 0.00 0.01 0.00 0.02 0.02 0.01 14 6 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 15 6 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.01 -0.02 -0.01 -0.04 0.05 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.48 0.48 0.08 -0.01 -0.03 -0.01 -0.21 -0.22 -0.03 20 6 0.00 -0.03 0.05 0.00 0.00 -0.01 -0.06 -0.06 0.08 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.08 -0.06 -0.03 -0.08 0.01 -0.04 0.01 -0.03 -0.03 26 1 -0.02 -0.05 0.02 -0.02 -0.06 0.03 0.00 -0.03 0.02 27 1 0.01 -0.05 0.01 0.01 0.03 -0.05 0.01 -0.01 0.00 28 1 0.07 -0.03 -0.04 0.00 0.00 0.00 -0.14 0.04 -0.01 29 1 -0.38 0.15 0.09 0.00 0.00 0.00 -0.05 -0.04 0.01 30 1 0.04 0.07 -0.02 0.12 0.33 -0.10 0.01 0.01 0.00 31 1 0.00 0.02 -0.07 -0.01 0.18 -0.29 0.01 -0.02 0.00 32 1 0.03 0.02 -0.04 0.19 0.10 -0.25 -0.01 -0.01 -0.01 33 1 -0.04 0.03 -0.02 -0.28 0.24 -0.14 -0.04 0.03 -0.02 34 1 -0.05 0.03 0.02 -0.31 0.13 0.11 -0.04 0.02 0.02 35 1 -0.02 0.05 0.02 -0.15 0.36 0.08 -0.02 0.05 0.02 36 1 0.05 0.05 -0.01 0.00 0.00 0.00 -0.06 -0.03 0.01 37 1 0.27 0.19 -0.05 0.00 0.00 0.00 -0.04 -0.05 0.01 38 1 0.02 -0.18 -0.03 0.00 -0.01 0.00 -0.04 0.06 0.03 39 1 0.00 0.04 -0.03 0.00 -0.01 0.00 0.00 0.02 0.04 40 1 -0.09 0.05 0.03 0.08 -0.05 -0.06 0.03 -0.02 0.00 41 1 -0.01 0.03 0.01 -0.01 -0.06 0.00 0.03 -0.02 -0.02 42 1 0.13 -0.03 0.05 -0.33 0.07 -0.14 0.04 -0.03 0.00 43 1 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 44 1 -0.01 -0.01 -0.02 0.02 -0.01 0.03 0.00 -0.01 -0.01 45 1 -0.01 -0.02 0.00 0.04 0.02 0.02 0.01 -0.01 0.01 46 1 -0.01 -0.01 0.01 0.01 0.03 0.01 -0.01 0.00 0.02 47 1 -0.05 0.12 -0.15 0.02 -0.02 0.01 0.09 0.13 -0.47 48 1 0.12 0.03 -0.07 -0.05 0.00 0.06 0.44 0.21 -0.32 49 1 -0.07 0.09 -0.14 0.03 -0.03 0.05 0.11 0.41 -0.25 50 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 51 1 -0.03 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 52 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 53 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 106 107 108 A A A Frequencies -- 1434.2954 1475.3516 1481.6681 Red. masses -- 1.2066 1.0798 1.0871 Frc consts -- 1.4625 1.3848 1.4061 IR Inten -- 6.6439 7.4563 4.5303 Dip. str. -- 18.4797 20.1622 12.1979 Rot. str. -- -0.3086 -4.0164 5.0642 E-M angle -- 90.7937 98.2417 70.8808 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.04 -0.06 -0.02 3 6 0.01 -0.01 -0.01 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 0.01 0.01 5 6 -0.03 -0.06 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 6 6 -0.07 0.06 0.01 0.00 0.00 0.00 0.01 0.01 0.00 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 20 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 -0.03 -0.06 0.00 0.00 0.00 0.17 0.32 0.48 26 1 -0.07 -0.04 0.03 0.00 0.00 0.00 0.27 0.47 -0.25 27 1 -0.04 0.05 0.05 0.00 0.00 0.00 0.00 -0.02 0.00 28 1 -0.01 0.00 0.00 0.00 0.01 0.02 -0.02 -0.02 -0.09 29 1 -0.01 0.00 0.00 0.00 0.02 0.00 -0.03 -0.08 0.01 30 1 0.16 0.36 -0.11 0.00 0.00 0.00 0.26 -0.03 0.03 31 1 0.00 0.19 -0.35 0.00 0.00 0.00 0.04 0.01 -0.21 32 1 0.20 0.12 -0.25 0.00 0.00 0.00 0.03 0.04 0.13 33 1 0.34 -0.20 0.14 0.00 0.00 0.00 -0.04 -0.08 0.03 34 1 0.31 -0.15 -0.11 0.00 0.00 0.00 -0.02 -0.04 -0.07 35 1 0.17 -0.37 -0.14 0.00 0.00 0.00 -0.02 0.04 0.01 36 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 37 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 38 1 0.00 0.00 0.00 0.05 0.02 -0.02 -0.17 -0.05 0.07 39 1 0.00 0.00 0.00 -0.01 0.03 -0.04 0.03 -0.01 0.18 40 1 0.04 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 -0.01 41 1 -0.02 0.00 0.00 0.02 0.05 -0.02 -0.01 0.00 0.00 42 1 -0.08 0.01 -0.03 0.00 0.00 0.00 -0.03 0.00 -0.01 43 1 0.04 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.01 0.01 44 1 0.01 0.04 0.04 0.00 0.00 -0.01 0.00 -0.05 0.00 45 1 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.05 46 1 0.02 0.00 -0.05 0.00 0.00 0.00 0.02 -0.01 -0.08 47 1 0.02 0.01 -0.06 0.00 0.00 0.00 0.08 -0.06 -0.01 48 1 0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.07 -0.04 49 1 0.04 0.03 0.00 0.00 0.00 0.00 0.03 0.07 -0.03 50 1 0.00 0.00 0.00 0.06 0.36 -0.21 0.00 0.03 -0.02 51 1 0.00 0.00 0.00 -0.18 0.30 0.23 -0.02 0.02 0.02 52 1 0.00 0.00 0.00 -0.44 0.14 0.30 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.45 -0.20 -0.29 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1484.8971 1487.0164 1491.6881 Red. masses -- 1.0879 1.1003 1.0615 Frc consts -- 1.4133 1.4335 1.3916 IR Inten -- 8.7665 1.1013 1.8377 Dip. str. -- 23.5524 2.9546 4.9148 Rot. str. -- -20.8555 1.3409 1.0529 E-M angle -- 153.0513 49.8896 82.7016 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.02 0.06 0.01 0.00 -0.02 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 19 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.02 0.00 -0.02 0.07 -0.01 0.00 0.00 0.00 23 6 0.01 0.00 0.00 0.05 0.00 0.01 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.06 0.09 0.15 -0.01 -0.01 -0.02 0.00 0.05 0.06 26 1 0.09 0.14 -0.08 -0.01 -0.02 0.01 0.03 0.06 -0.03 27 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 28 1 0.02 0.07 0.22 -0.01 -0.02 -0.07 0.00 0.00 -0.01 29 1 0.03 0.22 -0.01 -0.01 -0.07 0.00 0.00 -0.01 0.00 30 1 0.08 -0.02 0.01 -0.01 0.01 0.00 0.13 0.09 -0.02 31 1 0.01 0.01 -0.06 0.00 -0.01 0.01 0.11 -0.20 -0.12 32 1 0.01 0.02 0.05 0.00 0.00 -0.01 -0.16 -0.11 -0.06 33 1 -0.01 -0.03 0.01 0.00 0.01 0.00 -0.14 0.15 -0.09 34 1 -0.01 -0.02 -0.03 0.01 0.01 0.01 0.27 0.11 0.25 35 1 0.00 0.02 0.00 0.00 -0.01 0.01 -0.03 -0.21 0.31 36 1 -0.04 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 37 1 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 38 1 0.55 0.16 -0.22 -0.15 -0.04 0.06 0.04 0.01 -0.01 39 1 -0.11 0.04 -0.58 0.03 0.00 0.16 -0.01 0.00 -0.04 40 1 0.00 -0.01 -0.02 -0.05 -0.02 -0.06 -0.05 -0.01 -0.04 41 1 0.00 -0.02 0.00 -0.04 -0.07 0.03 -0.02 -0.05 0.02 42 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 43 1 -0.03 -0.01 0.01 0.01 0.00 0.00 0.37 0.09 -0.09 44 1 0.00 -0.03 0.00 0.00 0.01 0.01 0.00 0.41 0.01 45 1 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.15 -0.18 0.15 46 1 0.01 0.00 -0.02 -0.01 0.00 0.01 -0.10 0.03 0.26 47 1 0.00 0.03 -0.05 0.01 -0.01 0.02 0.01 -0.04 0.07 48 1 0.02 0.04 0.01 -0.01 -0.02 -0.01 0.01 -0.09 -0.08 49 1 0.02 0.01 0.01 -0.01 0.00 -0.01 -0.06 0.02 -0.06 50 1 -0.02 -0.15 0.09 -0.07 -0.47 0.28 0.00 0.02 -0.01 51 1 0.08 -0.11 -0.09 0.23 -0.36 -0.30 -0.01 0.01 0.01 52 1 -0.05 0.02 0.04 -0.31 0.11 0.23 0.01 0.00 0.00 53 1 -0.05 -0.02 -0.04 -0.34 -0.14 -0.22 0.01 0.00 0.00 112 113 114 A A A Frequencies -- 1498.8393 1503.6310 1506.7346 Red. masses -- 1.0596 1.0579 1.0785 Frc consts -- 1.4025 1.4092 1.4426 IR Inten -- 8.3318 5.9672 5.6426 Dip. str. -- 22.1764 15.8319 14.9399 Rot. str. -- 7.7763 -5.7971 9.1511 E-M angle -- 67.4106 131.6832 53.1873 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 5 6 -0.02 0.03 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 6 6 0.01 0.02 -0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.01 7 6 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 6 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 18 6 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 19 1 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 0.00 0.01 0.01 20 6 0.01 0.01 0.01 0.01 -0.03 -0.02 0.01 -0.01 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.06 -0.09 -0.14 0.04 -0.04 -0.02 0.02 0.06 0.09 26 1 -0.06 -0.14 0.07 -0.01 -0.03 0.01 0.04 0.08 -0.04 27 1 0.02 -0.01 -0.01 0.01 -0.03 0.00 -0.01 0.02 0.00 28 1 0.00 -0.01 -0.02 0.06 0.06 0.21 0.05 0.04 0.17 29 1 0.01 -0.02 0.00 0.09 0.21 -0.03 0.07 0.17 -0.02 30 1 0.27 0.09 0.00 0.11 -0.12 0.06 -0.06 0.09 -0.04 31 1 0.17 -0.31 -0.21 -0.03 0.09 -0.05 0.04 -0.09 0.01 32 1 -0.23 -0.16 0.02 0.08 0.08 0.17 -0.08 -0.07 -0.13 33 1 -0.27 -0.18 0.02 -0.23 -0.22 0.05 0.10 0.24 -0.08 34 1 0.18 -0.09 -0.07 0.09 -0.13 -0.16 0.06 0.15 0.23 35 1 -0.10 0.01 0.30 -0.09 0.07 0.21 0.05 -0.15 -0.01 36 1 0.00 0.00 0.01 0.06 -0.04 0.09 0.06 -0.04 0.10 37 1 0.00 -0.01 0.00 0.06 -0.08 -0.04 0.07 -0.09 -0.04 38 1 0.02 0.01 -0.01 -0.12 -0.06 0.04 -0.08 -0.04 0.03 39 1 0.00 0.00 -0.02 0.02 -0.01 0.12 0.01 -0.01 0.08 40 1 0.05 0.02 0.06 0.00 0.00 0.00 0.32 0.12 0.38 41 1 0.03 0.06 -0.03 0.01 0.00 0.00 0.20 0.43 -0.17 42 1 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 43 1 -0.19 -0.05 0.04 0.19 0.05 -0.04 -0.15 -0.03 0.03 44 1 0.00 -0.21 -0.01 0.00 0.21 0.01 -0.02 -0.16 -0.07 45 1 -0.17 0.19 -0.16 -0.03 0.03 -0.02 0.03 -0.03 0.02 46 1 0.11 -0.02 -0.28 0.02 0.00 -0.04 -0.01 0.02 0.04 47 1 -0.05 -0.02 0.13 -0.20 0.25 -0.20 -0.09 0.10 -0.05 48 1 0.04 -0.11 -0.13 0.05 0.39 0.26 0.03 0.13 0.07 49 1 -0.14 -0.02 -0.11 0.08 -0.17 0.21 0.00 -0.07 0.05 50 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.07 0.03 51 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 -0.05 -0.04 52 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 53 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 115 116 117 A A A Frequencies -- 1508.8892 1511.9925 1513.3964 Red. masses -- 1.0807 1.0607 1.0702 Frc consts -- 1.4496 1.4287 1.4442 IR Inten -- 8.8616 1.8522 1.5820 Dip. str. -- 23.4296 4.8871 4.1703 Rot. str. -- -15.1874 -7.3869 2.2334 E-M angle -- 128.2086 135.3853 53.0821 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 4 6 0.02 0.02 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 5 6 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.01 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.00 -0.03 0.00 0.01 -0.01 7 6 0.01 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 -0.01 8 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 10 6 0.02 -0.02 0.01 0.01 -0.02 0.01 -0.03 0.04 -0.02 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 17 6 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 19 1 0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.05 0.03 20 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.02 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.02 -0.02 0.04 0.06 0.09 -0.01 0.02 0.02 26 1 -0.01 -0.03 0.01 0.06 0.08 -0.04 0.02 0.01 -0.01 27 1 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.02 28 1 -0.07 -0.08 -0.29 -0.02 -0.02 -0.08 0.01 0.06 0.16 29 1 -0.12 -0.28 0.04 -0.04 -0.07 0.01 0.05 0.15 -0.02 30 1 -0.07 -0.08 0.02 -0.31 0.07 -0.05 -0.26 0.01 -0.02 31 1 -0.08 0.16 0.07 -0.08 0.09 0.20 -0.11 0.17 0.19 32 1 0.13 0.10 0.05 0.06 0.02 -0.22 0.14 0.09 -0.12 33 1 -0.15 -0.16 0.04 -0.17 0.12 -0.08 -0.15 -0.09 0.01 34 1 0.05 -0.10 -0.12 0.31 0.09 0.23 0.11 -0.05 -0.04 35 1 -0.06 0.07 0.13 -0.04 -0.22 0.34 -0.06 0.00 0.17 36 1 -0.11 0.08 -0.21 -0.08 0.06 -0.16 0.17 -0.13 0.33 37 1 -0.14 0.20 0.09 -0.10 0.16 0.07 0.22 -0.32 -0.14 38 1 0.10 0.05 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.00 39 1 -0.02 0.01 -0.11 0.00 0.00 -0.02 0.00 0.01 0.02 40 1 0.25 0.11 0.32 -0.12 -0.04 -0.13 0.03 0.01 0.03 41 1 0.17 0.35 -0.14 -0.07 -0.15 0.06 0.02 0.04 -0.01 42 1 -0.01 0.00 -0.01 0.04 -0.01 0.01 0.03 -0.02 0.00 43 1 0.18 0.05 -0.06 -0.17 -0.04 0.05 0.09 0.02 -0.03 44 1 -0.01 0.21 -0.04 0.00 -0.19 0.02 0.00 0.10 0.00 45 1 -0.02 0.02 -0.02 -0.10 0.11 -0.10 -0.08 0.08 -0.07 46 1 0.01 0.00 -0.02 0.07 -0.02 -0.18 0.05 -0.01 -0.13 47 1 0.09 -0.07 -0.01 0.01 0.05 -0.13 0.24 -0.23 0.07 48 1 -0.05 -0.05 0.02 -0.03 0.15 0.15 -0.08 -0.29 -0.15 49 1 0.07 0.06 0.02 0.14 -0.01 0.14 0.05 0.18 -0.11 50 1 -0.02 -0.05 0.03 0.01 0.02 -0.01 0.00 -0.01 0.00 51 1 0.02 -0.04 -0.03 -0.01 0.02 0.01 0.00 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 118 119 120 A A A Frequencies -- 1519.7498 1522.5752 1531.4020 Red. masses -- 1.0851 1.0798 1.0600 Frc consts -- 1.4766 1.4749 1.4647 IR Inten -- 2.6194 31.5970 8.1433 Dip. str. -- 6.8761 82.7893 21.2137 Rot. str. -- -6.1244 -6.4797 5.1946 E-M angle -- 122.4669 94.0023 79.2012 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.02 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 8 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.02 10 6 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 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 0.02 0.03 -0.01 0.00 0.01 0.00 18 6 0.00 0.00 0.00 -0.01 0.02 -0.05 0.00 0.01 -0.02 19 1 0.03 -0.01 -0.02 0.02 0.03 0.01 -0.03 -0.05 -0.02 20 6 -0.01 0.01 0.01 -0.01 0.01 0.00 0.03 0.00 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.00 -0.01 -0.02 -0.04 -0.07 0.03 0.09 0.12 26 1 -0.01 -0.01 0.01 -0.05 -0.06 0.03 0.06 0.11 -0.06 27 1 0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 -0.02 28 1 0.11 0.11 0.43 0.00 0.00 0.01 0.02 -0.01 0.00 29 1 0.16 0.44 -0.04 -0.01 0.01 0.00 0.03 -0.02 -0.01 30 1 -0.03 0.01 -0.01 0.12 -0.12 0.05 -0.27 0.14 -0.07 31 1 -0.01 0.00 0.02 -0.04 0.12 -0.06 -0.06 0.05 0.17 32 1 0.00 0.00 -0.03 0.10 0.09 0.18 0.06 0.01 -0.26 33 1 -0.01 -0.05 0.02 -0.16 -0.14 0.03 -0.10 -0.22 0.07 34 1 -0.02 -0.03 -0.05 0.19 -0.09 -0.06 0.02 -0.14 -0.19 35 1 -0.01 0.04 -0.01 -0.05 -0.05 0.21 -0.05 0.09 0.06 36 1 -0.18 0.12 -0.35 0.02 -0.01 0.03 -0.01 0.01 -0.03 37 1 -0.24 0.37 0.14 0.02 -0.02 -0.01 -0.03 0.03 0.01 38 1 -0.16 -0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.04 -0.04 0.15 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.01 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 41 1 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 42 1 0.01 -0.01 0.00 -0.04 0.00 -0.01 -0.02 0.01 -0.01 43 1 0.04 0.01 -0.01 -0.33 -0.08 0.08 -0.05 -0.01 0.01 44 1 0.00 0.04 0.00 0.00 -0.36 -0.02 0.00 -0.06 -0.01 45 1 0.00 0.00 0.00 0.26 -0.28 0.24 0.10 -0.11 0.10 46 1 0.00 0.00 -0.01 -0.16 0.05 0.43 -0.06 0.02 0.17 47 1 0.14 -0.14 0.03 0.15 -0.11 -0.04 -0.34 0.21 0.19 48 1 -0.03 -0.18 -0.11 -0.08 -0.06 0.03 0.21 0.02 -0.20 49 1 0.02 0.12 -0.08 0.13 0.08 0.05 -0.41 -0.18 -0.22 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1536.3007 1729.0988 1741.7146 Red. masses -- 1.0520 9.3427 8.4378 Frc consts -- 1.4629 16.4573 15.0811 IR Inten -- 3.9622 99.9314 55.7148 Dip. str. -- 10.2889 230.5629 127.6148 Rot. str. -- -17.0352 -52.7396 46.6529 E-M angle -- 125.9435 98.3459 76.2653 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.17 0.19 -0.28 -0.11 -0.12 0.18 2 6 0.00 0.01 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.02 3 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.02 0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 5 6 -0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 6 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.02 -0.01 -0.02 0.03 0.00 0.01 0.04 0.00 0.02 8 6 0.00 0.00 0.00 -0.26 -0.30 0.41 0.17 0.19 -0.27 9 6 0.01 0.00 0.01 0.02 0.02 -0.03 -0.01 -0.01 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 -0.04 0.01 -0.02 -0.06 0.01 -0.03 15 6 0.01 0.00 0.00 0.25 -0.09 0.20 0.35 -0.13 0.28 16 6 0.01 0.00 0.00 -0.23 0.10 -0.23 -0.32 0.15 -0.33 17 6 0.00 0.00 0.00 0.01 -0.03 0.03 0.02 -0.02 0.04 18 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 19 1 -0.02 -0.03 -0.01 0.05 0.04 0.00 -0.03 -0.05 -0.03 20 6 0.02 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.04 -0.05 0.22 -0.02 0.03 -0.14 0.01 -0.02 26 1 -0.02 -0.05 0.02 -0.08 -0.03 0.02 0.08 0.01 -0.01 27 1 -0.01 0.00 0.03 -0.01 0.06 0.01 0.03 -0.05 -0.01 28 1 0.02 0.00 0.03 0.02 -0.03 -0.08 -0.01 0.02 0.05 29 1 0.03 0.01 -0.01 0.02 -0.09 0.01 -0.01 0.05 -0.01 30 1 0.16 -0.28 0.11 0.01 0.00 -0.01 0.01 0.01 -0.01 31 1 -0.12 0.34 -0.08 0.00 -0.02 0.03 0.00 -0.05 0.04 32 1 0.28 0.24 0.35 0.01 0.01 0.00 -0.01 0.00 -0.01 33 1 0.02 0.23 -0.09 -0.02 0.01 -0.01 -0.02 -0.01 0.00 34 1 0.10 0.15 0.24 -0.01 0.01 0.01 0.00 0.00 -0.01 35 1 0.04 -0.18 0.07 0.00 0.01 0.00 0.00 0.01 0.01 36 1 -0.01 0.01 -0.02 0.03 0.01 0.00 -0.02 -0.01 0.00 37 1 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.01 0.01 39 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.00 -0.01 0.02 40 1 0.01 0.00 0.00 0.13 0.00 0.05 0.17 -0.03 0.01 41 1 -0.01 0.00 0.00 -0.13 0.06 0.02 -0.18 0.02 0.04 42 1 -0.05 0.00 -0.02 -0.32 -0.06 -0.01 -0.42 -0.08 0.00 43 1 -0.01 0.00 0.01 0.05 0.00 0.04 -0.04 -0.04 0.09 44 1 0.00 -0.02 0.01 -0.02 0.14 -0.12 -0.03 0.03 -0.17 45 1 -0.06 0.08 -0.06 -0.07 0.07 -0.05 0.03 -0.02 0.03 46 1 0.04 -0.01 -0.11 0.05 0.01 -0.08 -0.01 -0.01 0.04 47 1 -0.17 0.08 0.16 -0.02 0.01 0.01 0.01 0.00 0.00 48 1 0.13 -0.08 -0.20 0.00 0.03 -0.01 0.00 -0.01 0.01 49 1 -0.29 -0.07 -0.20 -0.01 -0.03 0.02 0.00 0.01 -0.01 50 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3032.0368 3039.5671 3041.1597 Red. masses -- 1.0787 1.0685 1.0449 Frc consts -- 5.8428 5.8163 5.6940 IR Inten -- 0.3410 22.8762 67.1169 Dip. str. -- 0.4486 30.0247 88.0440 Rot. str. -- 1.7531 -14.0418 19.3981 E-M angle -- 78.6017 112.8477 77.5856 Atom AN X Y Z X Y Z X Y Z 1 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 6 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.04 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.02 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.04 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 14 6 0.00 0.00 0.01 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 -0.07 -0.01 0.00 0.02 0.00 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 1 0.32 -0.42 0.63 -0.01 0.01 -0.01 0.05 -0.06 0.09 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 26 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.02 27 1 0.00 0.00 0.00 -0.05 -0.01 -0.02 -0.05 -0.01 -0.02 28 1 -0.01 -0.05 0.02 0.00 0.00 0.00 0.01 0.02 -0.01 29 1 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.03 0.07 -0.01 0.10 0.23 31 1 0.00 0.00 0.00 -0.07 -0.02 -0.02 -0.24 -0.09 -0.07 32 1 0.00 0.00 0.00 0.02 -0.03 0.00 0.08 -0.09 0.00 33 1 0.00 0.00 0.00 0.02 -0.06 -0.19 0.04 -0.16 -0.46 34 1 0.00 0.00 0.00 -0.04 -0.11 0.08 -0.08 -0.23 0.18 35 1 0.00 0.00 0.00 0.21 0.09 0.07 0.51 0.22 0.18 36 1 -0.10 0.16 0.14 -0.01 0.02 0.01 0.05 -0.08 -0.07 37 1 -0.15 0.06 -0.46 -0.01 0.00 -0.03 0.05 -0.02 0.16 38 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.01 39 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 1 -0.05 -0.01 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 -0.23 0.86 0.12 0.08 -0.31 -0.04 44 1 0.00 0.00 0.00 0.17 -0.03 -0.05 -0.06 0.01 0.02 45 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 46 1 0.00 0.00 0.00 0.08 -0.07 0.03 -0.05 0.04 -0.02 47 1 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.06 0.04 -0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 49 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3041.5239 3045.9171 3048.6880 Red. masses -- 1.0670 1.0741 1.0476 Frc consts -- 5.8156 5.8715 5.7369 IR Inten -- 31.2894 13.8048 87.1196 Dip. str. -- 41.0406 18.0809 114.0014 Rot. str. -- 20.5275 -16.8942 -35.7016 E-M angle -- 73.6100 120.8228 108.2125 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.01 0.02 0.02 -0.01 -0.01 -0.02 3 6 0.00 0.00 0.00 -0.06 -0.02 -0.03 0.02 0.01 0.01 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.03 0.01 -0.03 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.20 -0.26 0.38 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.04 -0.07 0.08 0.03 0.07 -0.07 26 1 0.00 0.00 -0.01 -0.04 -0.12 -0.34 0.03 0.10 0.26 27 1 0.02 0.01 0.01 0.70 0.21 0.32 -0.27 -0.08 -0.12 28 1 0.03 0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 30 1 0.00 -0.03 -0.06 -0.01 0.11 0.25 -0.02 0.22 0.49 31 1 0.06 0.02 0.02 -0.26 -0.10 -0.08 -0.49 -0.18 -0.14 32 1 -0.02 0.02 0.00 0.08 -0.10 0.00 0.17 -0.20 0.00 33 1 -0.01 0.04 0.11 0.00 0.02 0.05 -0.02 0.08 0.22 34 1 0.02 0.05 -0.04 0.01 0.03 -0.02 0.04 0.13 -0.09 35 1 -0.12 -0.05 -0.04 -0.08 -0.03 -0.03 -0.25 -0.10 -0.09 36 1 0.20 -0.32 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.20 -0.08 0.62 0.00 0.00 0.00 0.00 0.00 0.01 38 1 -0.03 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.04 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 43 1 -0.03 0.12 0.02 -0.02 0.06 0.01 0.00 0.02 0.00 44 1 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.02 -0.01 -0.03 -0.01 0.01 0.02 46 1 0.02 -0.01 0.01 -0.08 0.07 -0.03 0.06 -0.05 0.02 47 1 0.01 0.01 0.01 0.02 0.02 0.01 0.01 0.01 0.00 48 1 -0.05 0.03 -0.04 -0.02 0.01 -0.02 -0.02 0.01 -0.02 49 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3051.7308 3057.5007 3059.6508 Red. masses -- 1.0480 1.0644 1.0609 Frc consts -- 5.7503 5.8628 5.8517 IR Inten -- 20.8252 6.1625 32.6708 Dip. str. -- 27.2239 8.0407 42.5986 Rot. str. -- -22.6981 3.8123 27.1480 E-M angle -- 123.6999 80.3915 72.8896 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.02 -0.04 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.01 -0.01 0.01 0.03 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.02 0.01 -0.06 -0.01 -0.01 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.03 0.04 -0.07 -0.02 0.03 -0.04 -0.02 0.03 -0.04 20 6 0.00 -0.05 0.03 0.00 -0.01 0.01 0.00 -0.01 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.02 0.02 -0.01 -0.02 0.02 -0.02 -0.05 0.06 26 1 0.00 -0.01 -0.03 -0.01 -0.02 -0.06 -0.03 -0.09 -0.22 27 1 -0.04 -0.01 -0.02 -0.04 -0.01 -0.02 -0.13 -0.04 -0.06 28 1 -0.08 -0.25 0.11 0.06 0.17 -0.07 0.15 0.46 -0.20 29 1 -0.05 0.01 -0.22 0.05 -0.01 0.23 0.13 -0.03 0.58 30 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 31 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 32 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 33 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 36 1 -0.03 0.04 0.03 0.12 -0.19 -0.15 0.02 -0.05 -0.03 37 1 0.02 -0.01 0.06 -0.06 0.03 -0.16 -0.04 0.02 -0.11 38 1 -0.02 0.01 -0.03 0.31 -0.09 0.62 -0.15 0.04 -0.28 39 1 0.02 0.00 0.00 -0.51 -0.06 0.05 0.26 0.03 -0.03 40 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 41 1 0.01 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 42 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 46 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 0.01 47 1 0.33 0.38 0.22 0.07 0.08 0.04 0.10 0.12 0.07 48 1 -0.48 0.31 -0.39 -0.10 0.06 -0.08 -0.15 0.10 -0.12 49 1 0.13 -0.15 -0.13 0.03 -0.03 -0.03 0.04 -0.05 -0.04 50 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 51 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3061.8156 3065.5568 3070.2333 Red. masses -- 1.0706 1.0561 1.0588 Frc consts -- 5.9133 5.8477 5.8803 IR Inten -- 75.7983 22.3763 48.1086 Dip. str. -- 98.7615 29.1197 62.5113 Rot. str. -- -37.8535 36.9845 20.7938 E-M angle -- 118.3850 69.9720 70.2331 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 -0.06 0.00 0.01 -0.03 -0.01 23 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.06 0.00 0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.07 0.16 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.09 0.28 0.73 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.36 0.10 0.16 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.05 0.15 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.04 -0.01 0.19 0.00 0.00 -0.01 0.00 0.00 -0.01 30 1 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.07 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.02 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.02 39 1 0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 40 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 41 1 0.01 0.00 0.03 -0.02 0.00 -0.03 0.00 0.00 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.04 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.12 0.10 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 47 1 0.05 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.09 0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.01 0.01 -0.31 0.28 0.46 -0.18 0.17 0.27 51 1 0.00 0.01 -0.01 0.23 0.42 -0.43 0.09 0.16 -0.16 52 1 0.00 0.00 0.00 -0.18 -0.17 -0.23 0.31 0.28 0.39 53 1 0.00 0.00 0.00 -0.16 0.11 0.21 0.39 -0.26 -0.51 136 137 138 A A A Frequencies -- 3074.0301 3083.1388 3083.4263 Red. masses -- 1.0638 1.0856 1.0799 Frc consts -- 5.9229 6.0800 6.0492 IR Inten -- 44.4991 95.3369 75.0383 Dip. str. -- 57.7498 123.3603 97.0861 Rot. str. -- -27.0495 79.6830 22.6361 E-M angle -- 108.8283 67.3253 82.9639 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 -0.05 0.01 -0.03 -0.04 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.04 -0.04 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 -0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.02 -0.02 0.03 -0.03 0.03 -0.04 19 1 0.06 -0.08 0.11 0.02 -0.02 0.04 0.01 -0.01 0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 26 1 0.00 0.00 -0.01 -0.01 -0.02 -0.05 0.01 0.03 0.07 27 1 0.00 0.00 0.00 -0.12 -0.04 -0.05 0.15 0.04 0.06 28 1 0.00 -0.01 0.01 0.08 0.24 -0.10 0.07 0.20 -0.08 29 1 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 30 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 31 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 33 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.04 34 1 0.00 0.00 0.00 -0.01 -0.03 0.02 0.01 0.03 -0.02 35 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.04 0.02 0.02 36 1 0.00 -0.01 0.00 -0.27 0.42 0.33 -0.22 0.34 0.27 37 1 0.01 0.00 0.02 0.11 -0.05 0.31 0.08 -0.04 0.25 38 1 -0.01 0.00 -0.01 0.06 -0.02 0.12 0.05 -0.02 0.10 39 1 -0.01 0.00 0.00 -0.14 -0.02 0.02 -0.11 -0.01 0.01 40 1 0.12 0.38 -0.27 0.01 0.02 -0.01 0.00 -0.01 0.01 41 1 0.35 0.09 0.78 0.01 0.00 0.02 -0.01 0.00 -0.03 42 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.00 0.01 0.00 -0.02 0.07 0.01 0.02 -0.09 -0.01 44 1 -0.03 0.00 0.01 0.03 0.00 -0.01 -0.04 0.00 0.01 45 1 -0.01 0.01 0.01 0.13 -0.07 -0.17 -0.15 0.08 0.21 46 1 0.04 -0.03 0.01 -0.41 0.36 -0.16 0.50 -0.43 0.19 47 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 48 1 0.01 -0.01 0.01 -0.02 0.02 -0.02 -0.02 0.01 -0.02 49 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 50 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 51 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 139 140 141 A A A Frequencies -- 3102.1037 3103.0772 3108.2337 Red. masses -- 1.1024 1.1051 1.1018 Frc consts -- 6.2501 6.2697 6.2715 IR Inten -- 2.0188 46.1422 64.8299 Dip. str. -- 2.5963 59.3217 83.2088 Rot. str. -- 12.9516 -37.3481 -16.7500 E-M angle -- 62.1756 101.3082 92.1088 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.04 -0.07 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.06 0.00 0.00 0.00 -0.03 -0.02 -0.04 6 6 0.02 0.02 0.04 0.00 0.00 0.00 -0.03 -0.04 -0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 28 1 0.00 0.00 0.00 -0.17 -0.53 0.21 0.00 0.01 0.00 29 1 0.00 0.00 0.00 0.15 -0.01 0.61 0.00 0.00 -0.01 30 1 -0.04 0.23 0.53 0.00 0.00 0.00 -0.03 0.16 0.37 31 1 0.53 0.19 0.14 0.00 0.00 0.00 0.36 0.13 0.09 32 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 33 1 0.05 -0.14 -0.40 0.00 0.00 0.00 -0.07 0.20 0.58 34 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.03 -0.04 35 1 -0.32 -0.13 -0.11 0.00 0.00 0.00 0.48 0.19 0.16 36 1 0.00 0.00 0.00 -0.06 0.10 0.08 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.05 -0.02 0.13 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 -0.10 0.03 -0.20 -0.01 0.00 -0.02 39 1 0.00 0.00 0.00 -0.38 -0.04 0.05 -0.02 0.00 0.00 40 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 41 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.04 -0.02 48 1 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.04 0.03 -0.03 49 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3108.5060 3110.4051 3120.2580 Red. masses -- 1.1050 1.1008 1.1080 Frc consts -- 6.2908 6.2747 6.3559 IR Inten -- 36.4229 48.2600 2.4323 Dip. str. -- 46.7445 61.8981 3.1098 Rot. str. -- 35.5420 -17.3629 8.4233 E-M angle -- 77.2434 94.1009 52.3092 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.01 -0.01 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 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 -0.02 -0.05 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.06 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.05 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.01 -0.01 -0.04 -0.08 0.07 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.01 0.02 0.04 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.08 -0.25 0.10 0.00 0.02 -0.01 0.00 0.00 0.00 29 1 0.07 -0.01 0.30 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 0.01 0.00 0.02 0.05 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.02 -0.01 0.02 0.05 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.02 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 36 1 -0.02 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.06 -0.03 0.17 0.00 0.00 0.01 0.00 0.00 0.00 38 1 0.24 -0.08 0.50 0.00 0.00 0.01 0.00 0.00 0.00 39 1 0.67 0.08 -0.09 0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.03 -0.02 41 1 0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 42 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 -0.01 0.45 0.54 0.30 0.00 0.00 0.00 48 1 0.01 -0.01 0.01 0.41 -0.29 0.34 0.00 0.00 0.00 49 1 -0.01 0.01 0.01 0.02 -0.04 -0.05 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.24 0.38 51 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.21 -0.41 0.39 52 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.28 -0.24 -0.32 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 -0.12 -0.25 145 146 147 A A A Frequencies -- 3125.7294 3132.9709 3140.1670 Red. masses -- 1.0990 1.1096 1.0976 Frc consts -- 6.3265 6.4170 6.3768 IR Inten -- 8.2553 20.7605 29.0414 Dip. str. -- 10.5363 26.4355 36.8954 Rot. str. -- 10.5738 -29.9014 -11.9371 E-M angle -- 69.0464 99.5728 92.6750 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.01 0.01 -0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 19 1 -0.03 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.04 0.07 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.14 0.13 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.05 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 31 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.09 -0.23 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.66 -0.49 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.07 0.08 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.22 0.68 -0.46 0.01 0.03 -0.02 -0.01 -0.02 0.01 41 1 -0.19 -0.06 -0.41 -0.01 0.00 -0.02 0.01 0.00 0.01 42 1 -0.06 -0.09 0.13 0.00 -0.01 0.01 0.00 0.00 0.00 43 1 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 44 1 -0.16 0.01 0.04 -0.01 0.00 0.00 -0.08 0.00 0.02 45 1 0.02 -0.01 -0.03 0.00 0.00 0.00 0.17 -0.09 -0.26 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.01 47 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 48 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 49 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 50 1 0.00 0.00 0.00 0.22 -0.22 -0.33 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.13 0.26 -0.25 0.00 0.00 0.00 52 1 0.03 0.02 0.03 -0.32 -0.27 -0.37 0.00 0.00 0.00 53 1 -0.02 0.01 0.03 0.33 -0.21 -0.41 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3141.7459 3145.5380 3156.8367 Red. masses -- 1.0949 1.0969 1.0941 Frc consts -- 6.3674 6.3942 6.4239 IR Inten -- 42.4781 11.8428 3.8303 Dip. str. -- 53.9388 15.0199 4.8405 Rot. str. -- -15.6058 -11.5746 0.5228 E-M angle -- 96.7852 100.7446 88.4242 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.04 0.07 0.00 0.00 -0.01 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 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.04 0.01 0.01 -0.07 0.02 0.02 18 6 0.00 0.00 0.00 0.05 -0.03 -0.04 -0.03 0.02 0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.27 0.62 -0.58 -0.02 -0.05 0.05 0.01 0.02 -0.02 26 1 -0.04 -0.10 -0.24 0.00 0.01 0.03 0.00 -0.01 -0.01 27 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.02 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 1 0.05 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.15 -0.18 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 33 1 0.01 -0.03 -0.07 0.01 -0.03 -0.08 0.00 0.01 0.02 34 1 0.05 0.17 -0.13 0.07 0.22 -0.16 -0.02 -0.06 0.04 35 1 0.05 0.02 0.02 0.06 0.02 0.03 -0.02 -0.01 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.03 0.09 -0.06 0.03 0.09 -0.07 41 1 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.03 42 1 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.02 -0.02 0.03 43 1 0.00 0.00 0.00 0.01 -0.06 -0.01 0.03 -0.16 -0.02 44 1 0.00 0.00 0.00 0.47 -0.03 -0.12 0.80 -0.04 -0.20 45 1 0.00 0.00 0.00 -0.40 0.21 0.59 0.24 -0.13 -0.36 46 1 -0.01 0.01 0.00 -0.20 0.18 -0.09 0.15 -0.13 0.07 47 1 0.06 0.07 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 48 1 0.04 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3164.4833 3172.9391 3206.1986 Red. masses -- 1.0940 1.0887 1.0910 Frc consts -- 6.4546 6.4580 6.6079 IR Inten -- 33.8785 31.1202 29.1788 Dip. str. -- 42.7099 39.1280 36.3065 Rot. str. -- 41.1538 -15.4369 0.5776 E-M angle -- 75.4054 96.9160 89.6087 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.02 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 6 0.06 -0.06 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.03 0.04 -0.06 -0.01 -0.01 0.01 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 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.02 0.01 -0.04 0.06 0.04 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.08 0.17 -0.16 -0.01 -0.02 0.02 0.00 0.00 0.00 26 1 -0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 30 1 0.00 0.07 0.19 0.00 0.00 0.00 0.00 0.01 0.01 31 1 -0.17 -0.08 -0.05 0.02 0.01 0.01 -0.01 0.00 0.00 32 1 -0.57 0.71 -0.03 0.05 -0.07 0.00 -0.05 0.06 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.02 0.01 -0.04 -0.11 0.08 0.00 0.02 -0.01 41 1 0.01 0.00 0.01 0.04 0.01 0.09 -0.01 0.00 -0.01 42 1 -0.04 -0.06 0.08 -0.35 -0.50 0.73 0.08 0.13 -0.17 43 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 -0.02 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 45 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.02 0.02 0.01 -0.04 -0.04 -0.02 -0.12 -0.13 -0.07 48 1 0.00 0.00 0.00 0.02 -0.01 0.02 0.09 -0.05 0.09 49 1 -0.03 0.03 0.03 0.12 -0.14 -0.13 0.51 -0.57 -0.54 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 16 and mass 31.97207 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 16 and mass 31.97207 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4266.25556******************** X 0.99996 -0.00410 -0.00785 Y 0.00403 0.99995 -0.00901 Z 0.00789 0.00898 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02030 0.00852 0.00761 Rotational constants (GHZ): 0.42303 0.17750 0.15847 Zero-point vibrational energy 1227876.4 (Joules/Mol) 293.46950 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.39 83.81 94.67 142.01 182.57 (Kelvin) 225.86 247.79 259.85 275.95 297.31 322.47 339.19 354.84 389.05 390.58 411.37 415.18 419.77 448.07 457.11 485.03 510.74 515.59 537.49 566.14 574.47 598.12 624.71 638.92 663.29 680.46 703.91 723.75 754.34 783.87 797.29 858.93 888.24 924.51 951.59 974.51 988.22 992.09 1027.50 1044.52 1117.68 1160.27 1188.80 1208.67 1262.84 1264.06 1277.01 1279.97 1319.89 1326.79 1340.14 1346.32 1367.39 1382.45 1391.00 1400.12 1404.27 1413.83 1423.70 1462.51 1477.21 1492.15 1498.20 1515.55 1526.81 1545.46 1569.77 1590.40 1612.22 1628.71 1648.65 1659.13 1673.92 1686.13 1691.24 1714.09 1725.67 1757.65 1762.32 1801.88 1809.20 1812.91 1831.77 1840.92 1851.99 1886.29 1903.92 1906.96 1911.66 1919.19 1932.98 1949.28 1967.45 1976.77 1991.31 2001.88 2007.38 2023.42 2041.27 2050.59 2063.63 2122.70 2131.79 2136.43 2139.48 2146.20 2156.49 2163.39 2167.85 2170.95 2175.42 2177.44 2186.58 2190.64 2203.34 2210.39 2487.78 2505.94 4362.42 4373.25 4375.55 4376.07 4382.39 4386.38 4390.75 4399.06 4402.15 4405.26 4410.65 4417.38 4422.84 4435.94 4436.36 4463.23 4464.63 4472.05 4472.44 4475.17 4489.35 4497.22 4507.64 4517.99 4520.27 4525.72 4541.98 4552.98 4565.15 4613.00 Zero-point correction= 0.467673 (Hartree/Particle) Thermal correction to Energy= 0.489235 Thermal correction to Enthalpy= 0.490179 Thermal correction to Gibbs Free Energy= 0.420405 Sum of electronic and zero-point Energies= -1651.407957 Sum of electronic and thermal Energies= -1651.386395 Sum of electronic and thermal Enthalpies= -1651.385451 Sum of electronic and thermal Free Energies= -1651.455225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.000 91.114 146.853 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.556 Vibrational 305.222 85.152 68.842 Vibration 1 0.595 1.978 4.889 Vibration 2 0.596 1.974 4.516 Vibration 3 0.597 1.971 4.275 Vibration 4 0.604 1.950 3.480 Vibration 5 0.611 1.926 2.993 Vibration 6 0.621 1.895 2.586 Vibration 7 0.626 1.877 2.411 Vibration 8 0.630 1.866 2.322 Vibration 9 0.634 1.851 2.210 Vibration 10 0.641 1.830 2.073 Vibration 11 0.649 1.804 1.925 Vibration 12 0.655 1.786 1.835 Vibration 13 0.661 1.768 1.755 Vibration 14 0.674 1.728 1.594 Vibration 15 0.675 1.726 1.587 Vibration 16 0.684 1.700 1.498 Vibration 17 0.685 1.695 1.482 Vibration 18 0.687 1.689 1.464 Vibration 19 0.700 1.652 1.355 Vibration 20 0.704 1.640 1.322 Vibration 21 0.718 1.601 1.226 Vibration 22 0.731 1.565 1.144 Vibration 23 0.733 1.558 1.129 Vibration 24 0.745 1.526 1.065 Vibration 25 0.761 1.484 0.987 Vibration 26 0.765 1.472 0.965 Vibration 27 0.779 1.436 0.907 Vibration 28 0.795 1.396 0.845 Vibration 29 0.804 1.374 0.814 Vibration 30 0.819 1.337 0.763 Vibration 31 0.830 1.310 0.729 Vibration 32 0.845 1.274 0.686 Vibration 33 0.858 1.243 0.651 Vibration 34 0.879 1.196 0.600 Vibration 35 0.900 1.151 0.555 Vibration 36 0.910 1.131 0.536 Vibration 37 0.955 1.038 0.455 Vibration 38 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.424158-193 -193.372473 -445.256573 Total V=0 0.551958D+22 21.741906 50.062589 Vib (Bot) 0.206985-208 -208.684061 -480.512807 Vib (Bot) 1 0.428686D+01 0.632139 1.455554 Vib (Bot) 2 0.354597D+01 0.549735 1.265812 Vib (Bot) 3 0.313615D+01 0.496397 1.142996 Vib (Bot) 4 0.207974D+01 0.318009 0.732244 Vib (Bot) 5 0.160784D+01 0.206244 0.474895 Vib (Bot) 6 0.128902D+01 0.110261 0.253885 Vib (Bot) 7 0.116931D+01 0.067931 0.156417 Vib (Bot) 8 0.111186D+01 0.046050 0.106033 Vib (Bot) 9 0.104282D+01 0.018211 0.041932 Vib (Bot) 10 0.962439D+00 -0.016627 -0.038284 Vib (Bot) 11 0.881001D+00 -0.055024 -0.126697 Vib (Bot) 12 0.833332D+00 -0.079182 -0.182323 Vib (Bot) 13 0.792628D+00 -0.100931 -0.232402 Vib (Bot) 14 0.714568D+00 -0.145956 -0.336077 Vib (Bot) 15 0.711389D+00 -0.147893 -0.340536 Vib (Bot) 16 0.670331D+00 -0.173711 -0.399984 Vib (Bot) 17 0.663216D+00 -0.178345 -0.410654 Vib (Bot) 18 0.654826D+00 -0.183874 -0.423385 Vib (Bot) 19 0.606679D+00 -0.217041 -0.499755 Vib (Bot) 20 0.592492D+00 -0.227318 -0.523418 Vib (Bot) 21 0.551816D+00 -0.258206 -0.594541 Vib (Bot) 22 0.518056D+00 -0.285623 -0.657671 Vib (Bot) 23 0.512034D+00 -0.290701 -0.669364 Vib (Bot) 24 0.486148D+00 -0.313231 -0.721242 Vib (Bot) 25 0.455113D+00 -0.341881 -0.787209 Vib (Bot) 26 0.446630D+00 -0.350052 -0.806025 Vib (Bot) 27 0.423756D+00 -0.372884 -0.858596 Vib (Bot) 28 0.399975D+00 -0.397967 -0.916354 Vib (Bot) 29 0.388023D+00 -0.411143 -0.946691 Vib (Bot) 30 0.368635D+00 -0.433403 -0.997947 Vib (Bot) 31 0.355764D+00 -0.448838 -1.033488 Vib (Bot) 32 0.339126D+00 -0.469639 -1.081384 Vib (Bot) 33 0.325844D+00 -0.486990 -1.121336 Vib (Bot) 34 0.306656D+00 -0.513349 -1.182030 Vib (Bot) 35 0.289479D+00 -0.538384 -1.239674 Vib (Bot) 36 0.282068D+00 -0.549647 -1.265608 Vib (Bot) 37 0.250898D+00 -0.600503 -1.382709 Vib (Bot) 38 0.237542D+00 -0.624260 -1.437411 Vib (V=0) 0.269351D+07 6.430318 14.806355 Vib (V=0) 1 0.481592D+01 0.682679 1.571927 Vib (V=0) 2 0.408105D+01 0.610772 1.406354 Vib (V=0) 3 0.367576D+01 0.565347 1.301759 Vib (V=0) 4 0.263900D+01 0.421440 0.970401 Vib (V=0) 5 0.218379D+01 0.339212 0.781064 Vib (V=0) 6 0.188260D+01 0.274758 0.632654 Vib (V=0) 7 0.177173D+01 0.248397 0.571956 Vib (V=0) 8 0.171911D+01 0.235304 0.541807 Vib (V=0) 9 0.165649D+01 0.219190 0.504704 Vib (V=0) 10 0.158457D+01 0.199911 0.460312 Vib (V=0) 11 0.151300D+01 0.179838 0.414092 Vib (V=0) 12 0.147182D+01 0.167856 0.386503 Vib (V=0) 13 0.143715D+01 0.157503 0.362665 Vib (V=0) 14 0.137213D+01 0.137395 0.316363 Vib (V=0) 15 0.136953D+01 0.136570 0.314464 Vib (V=0) 16 0.133627D+01 0.125893 0.289880 Vib (V=0) 17 0.133058D+01 0.124040 0.285612 Vib (V=0) 18 0.132389D+01 0.121852 0.280576 Vib (V=0) 19 0.128617D+01 0.109298 0.251667 Vib (V=0) 20 0.127527D+01 0.105603 0.243159 Vib (V=0) 21 0.124465D+01 0.095047 0.218853 Vib (V=0) 22 0.121999D+01 0.086355 0.198841 Vib (V=0) 23 0.121567D+01 0.084815 0.195293 Vib (V=0) 24 0.119738D+01 0.078232 0.180137 Vib (V=0) 25 0.117611D+01 0.070449 0.162214 Vib (V=0) 26 0.117043D+01 0.068346 0.157373 Vib (V=0) 27 0.115542D+01 0.062738 0.144460 Vib (V=0) 28 0.114030D+01 0.057018 0.131288 Vib (V=0) 29 0.113290D+01 0.054191 0.124780 Vib (V=0) 30 0.112120D+01 0.049684 0.114401 Vib (V=0) 31 0.111365D+01 0.046749 0.107644 Vib (V=0) 32 0.110416D+01 0.043031 0.099083 Vib (V=0) 33 0.109680D+01 0.040129 0.092400 Vib (V=0) 34 0.108655D+01 0.036049 0.083005 Vib (V=0) 35 0.107775D+01 0.032519 0.074878 Vib (V=0) 36 0.107408D+01 0.031035 0.071460 Vib (V=0) 37 0.105942D+01 0.025068 0.057721 Vib (V=0) 38 0.105356D+01 0.022658 0.052173 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.795623D+07 6.900707 15.889466 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000001171 0.000009963 -0.000011857 2 6 0.000001228 -0.000000959 -0.000011766 3 6 -0.000002129 -0.000001118 -0.000005458 4 6 0.000018534 0.000007349 0.000007798 5 6 0.000005338 -0.000003655 -0.000005565 6 6 -0.000000827 0.000004648 -0.000007886 7 6 0.000010357 -0.000013663 0.000006441 8 6 0.000023996 -0.000005918 0.000007565 9 6 -0.000023333 -0.000015329 -0.000008945 10 6 0.000002050 -0.000004748 -0.000002151 11 6 -0.000006518 -0.000001334 0.000002389 12 6 -0.000013947 0.000027691 0.000000066 13 6 0.000010709 0.000004075 0.000015447 14 6 0.000006952 0.000001045 0.000005688 15 6 -0.000008892 -0.000007463 0.000006893 16 6 -0.000003852 0.000002587 -0.000023190 17 6 -0.000010735 0.000018719 -0.000006105 18 6 0.000013064 -0.000013215 -0.000005094 19 1 -0.000003159 0.000002511 -0.000001950 20 6 0.000012430 -0.000007207 0.000002970 21 16 -0.000014253 0.000003586 0.000004987 22 6 -0.000007969 0.000013874 0.000008577 23 6 -0.000012088 0.000009701 -0.000002025 24 16 -0.000001701 -0.000016896 0.000018022 25 1 0.000008425 -0.000003115 -0.000004003 26 1 0.000004678 0.000001172 -0.000009029 27 1 0.000005526 -0.000003761 -0.000013084 28 1 0.000002172 -0.000005738 -0.000001479 29 1 -0.000000763 -0.000005435 -0.000004147 30 1 0.000008737 -0.000007740 0.000000893 31 1 0.000010594 -0.000007579 -0.000003908 32 1 0.000009297 0.000001314 -0.000000020 33 1 0.000004641 -0.000003858 -0.000000341 34 1 0.000000493 -0.000002055 -0.000002449 35 1 0.000007319 -0.000003736 -0.000007119 36 1 -0.000002973 0.000002253 -0.000001495 37 1 0.000000287 -0.000001743 0.000006828 38 1 -0.000006341 0.000003720 0.000000173 39 1 -0.000006345 0.000005870 0.000000347 40 1 -0.000001872 0.000003994 -0.000000369 41 1 -0.000000619 -0.000001823 0.000010431 42 1 0.000002659 -0.000010773 0.000002091 43 1 -0.000001572 0.000000112 0.000002217 44 1 -0.000003053 0.000000651 -0.000000474 45 1 -0.000003966 0.000003045 -0.000008063 46 1 -0.000002361 0.000002822 -0.000012142 47 1 0.000006618 -0.000007086 0.000000514 48 1 0.000003639 -0.000005057 0.000004258 49 1 0.000007113 -0.000008429 0.000010623 50 1 -0.000010188 0.000006424 0.000007523 51 1 -0.000014666 0.000010997 0.000004109 52 1 -0.000010948 0.000010947 0.000013031 53 1 -0.000010615 0.000010364 0.000010233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027691 RMS 0.000008373 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027615 RMS 0.000004410 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00139 0.00204 0.00335 0.00352 0.00433 Eigenvalues --- 0.00570 0.00627 0.00649 0.00737 0.00759 Eigenvalues --- 0.01112 0.01207 0.01695 0.01863 0.01998 Eigenvalues --- 0.02329 0.02509 0.02611 0.03173 0.03458 Eigenvalues --- 0.03555 0.03822 0.03879 0.03883 0.03913 Eigenvalues --- 0.04021 0.04031 0.04050 0.04070 0.04076 Eigenvalues --- 0.04206 0.04256 0.04334 0.04436 0.04524 Eigenvalues --- 0.04574 0.04595 0.04677 0.04700 0.04752 Eigenvalues --- 0.04872 0.04921 0.05026 0.05116 0.05294 Eigenvalues --- 0.05341 0.05587 0.05681 0.05849 0.06094 Eigenvalues --- 0.06216 0.06723 0.06911 0.06955 0.07046 Eigenvalues --- 0.07336 0.07521 0.07557 0.07690 0.07824 Eigenvalues --- 0.07955 0.08219 0.08411 0.08473 0.08971 Eigenvalues --- 0.09045 0.09132 0.09366 0.09731 0.10066 Eigenvalues --- 0.10142 0.10340 0.10454 0.10689 0.11216 Eigenvalues --- 0.11966 0.12060 0.12351 0.12806 0.13115 Eigenvalues --- 0.13697 0.14338 0.14373 0.14873 0.14903 Eigenvalues --- 0.15243 0.15603 0.16006 0.16568 0.16893 Eigenvalues --- 0.16991 0.17337 0.17504 0.18209 0.18743 Eigenvalues --- 0.19133 0.20363 0.21042 0.21402 0.21868 Eigenvalues --- 0.22175 0.22411 0.23174 0.23611 0.23988 Eigenvalues --- 0.24502 0.24883 0.25044 0.26096 0.26570 Eigenvalues --- 0.26859 0.27500 0.27837 0.28628 0.28888 Eigenvalues --- 0.29251 0.30564 0.30988 0.31889 0.32655 Eigenvalues --- 0.32881 0.32973 0.33020 0.33347 0.33394 Eigenvalues --- 0.33405 0.33412 0.33553 0.33566 0.33631 Eigenvalues --- 0.33704 0.33711 0.33735 0.33866 0.33878 Eigenvalues --- 0.33996 0.34038 0.34129 0.34189 0.34236 Eigenvalues --- 0.34326 0.34397 0.34624 0.34992 0.35020 Eigenvalues --- 0.35070 0.35805 0.35870 0.36259 0.37381 Eigenvalues --- 0.44602 0.59023 0.80150 Angle between quadratic step and forces= 72.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025688 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31824 -0.00001 0.00000 -0.00001 -0.00001 2.31823 R2 2.96159 -0.00001 0.00000 -0.00002 -0.00002 2.96157 R3 2.90889 0.00001 0.00000 0.00002 0.00002 2.90891 R4 2.05921 0.00000 0.00000 -0.00001 -0.00001 2.05920 R5 2.07128 0.00000 0.00000 0.00000 0.00000 2.07128 R6 2.96982 0.00000 0.00000 0.00003 0.00003 2.96984 R7 2.92579 0.00000 0.00000 0.00000 0.00000 2.92579 R8 2.07233 0.00000 0.00000 0.00000 0.00000 2.07233 R9 2.99873 -0.00001 0.00000 -0.00012 -0.00012 2.99862 R10 2.88958 0.00000 0.00000 0.00001 0.00001 2.88958 R11 2.06688 0.00000 0.00000 0.00001 0.00001 2.06689 R12 2.06735 0.00000 0.00000 0.00000 0.00000 2.06735 R13 2.89551 0.00000 0.00000 0.00000 0.00000 2.89552 R14 2.06972 0.00000 0.00000 0.00000 0.00000 2.06972 R15 2.07000 0.00000 0.00000 0.00000 0.00000 2.07000 R16 2.05855 -0.00001 0.00000 -0.00001 -0.00001 2.05854 R17 2.92673 0.00000 0.00000 0.00002 0.00002 2.92675 R18 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R19 2.06194 0.00000 0.00000 0.00000 0.00000 2.06195 R20 2.07070 0.00000 0.00000 0.00000 0.00000 2.07069 R21 2.88282 0.00000 0.00000 -0.00005 -0.00005 2.88277 R22 2.92188 0.00000 0.00000 0.00001 0.00001 2.92189 R23 3.00355 -0.00001 0.00000 0.00003 0.00003 3.00358 R24 2.91466 -0.00001 0.00000 -0.00001 -0.00001 2.91466 R25 2.87904 0.00000 0.00000 0.00000 0.00000 2.87904 R26 2.07045 0.00000 0.00000 0.00000 0.00000 2.07045 R27 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 R28 2.91759 0.00000 0.00000 0.00004 0.00004 2.91764 R29 2.06907 0.00000 0.00000 0.00001 0.00001 2.06908 R30 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06655 R31 2.98479 0.00001 0.00000 -0.00003 -0.00003 2.98475 R32 3.56171 0.00000 0.00000 -0.00006 -0.00006 3.56165 R33 3.55237 0.00002 0.00000 0.00019 0.00019 3.55256 R34 2.99442 0.00000 0.00000 -0.00001 -0.00001 2.99441 R35 2.07093 0.00000 0.00000 0.00000 0.00000 2.07093 R36 2.83723 0.00000 0.00000 0.00000 0.00000 2.83723 R37 2.06069 0.00000 0.00000 -0.00001 -0.00001 2.06067 R38 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 R39 2.53238 0.00001 0.00000 0.00000 0.00000 2.53238 R40 2.05281 0.00000 0.00000 0.00001 0.00001 2.05282 R41 2.87605 0.00001 0.00000 0.00004 0.00004 2.87610 R42 2.94772 -0.00001 0.00000 -0.00006 -0.00006 2.94765 R43 2.07293 0.00000 0.00000 0.00001 0.00001 2.07293 R44 2.05767 0.00000 0.00000 0.00001 0.00001 2.05768 R45 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R46 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R47 2.06732 0.00000 0.00000 0.00000 0.00000 2.06731 R48 2.06946 0.00000 0.00000 0.00000 0.00000 2.06946 R49 2.05121 0.00000 0.00000 0.00000 0.00000 2.05120 R50 3.46713 0.00000 0.00000 -0.00002 -0.00002 3.46710 R51 2.88031 0.00000 0.00000 0.00000 0.00000 2.88031 R52 2.06657 0.00000 0.00000 0.00000 0.00000 2.06657 R53 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R54 3.45409 -0.00001 0.00000 -0.00004 -0.00004 3.45405 R55 2.06746 0.00000 0.00000 0.00000 0.00000 2.06746 R56 2.06673 0.00000 0.00000 0.00000 0.00000 2.06673 A1 2.05109 -0.00001 0.00000 -0.00002 -0.00002 2.05108 A2 1.91964 0.00000 0.00000 -0.00001 -0.00001 1.91963 A3 1.85550 0.00000 0.00000 -0.00001 -0.00001 1.85549 A4 1.94436 0.00001 0.00000 0.00003 0.00003 1.94438 A5 1.81151 0.00000 0.00000 0.00000 0.00000 1.81151 A6 1.86764 0.00000 0.00000 0.00002 0.00002 1.86766 A7 1.98515 0.00000 0.00000 -0.00002 -0.00002 1.98513 A8 1.94544 -0.00001 0.00000 0.00001 0.00001 1.94545 A9 1.86203 0.00000 0.00000 0.00001 0.00001 1.86204 A10 1.79079 0.00000 0.00000 -0.00002 -0.00002 1.79077 A11 1.92428 0.00000 0.00000 0.00000 0.00000 1.92427 A12 1.95840 0.00000 0.00000 0.00003 0.00003 1.95843 A13 1.99547 0.00001 0.00000 0.00001 0.00001 1.99548 A14 1.89721 0.00000 0.00000 0.00002 0.00002 1.89723 A15 1.90971 0.00000 0.00000 0.00005 0.00005 1.90977 A16 1.92497 0.00000 0.00000 0.00000 0.00000 1.92497 A17 1.87328 -0.00001 0.00000 -0.00008 -0.00008 1.87321 A18 1.85824 0.00000 0.00000 -0.00001 -0.00001 1.85823 A19 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A20 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A21 1.98103 0.00000 0.00000 -0.00001 -0.00001 1.98102 A22 1.87585 0.00000 0.00000 0.00000 0.00000 1.87585 A23 1.87702 0.00000 0.00000 0.00001 0.00001 1.87703 A24 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A25 1.91429 0.00000 0.00000 0.00000 0.00000 1.91429 A26 1.98139 0.00000 0.00000 -0.00002 -0.00002 1.98137 A27 1.92655 0.00000 0.00000 0.00001 0.00001 1.92656 A28 1.87412 0.00000 0.00000 -0.00001 -0.00001 1.87411 A29 1.88255 0.00000 0.00000 0.00000 0.00000 1.88254 A30 1.88168 0.00000 0.00000 0.00002 0.00002 1.88169 A31 1.99458 0.00000 0.00000 0.00001 0.00001 1.99459 A32 1.92905 0.00000 0.00000 -0.00004 -0.00004 1.92901 A33 1.67392 0.00000 0.00000 -0.00002 -0.00002 1.67390 A34 1.86449 0.00000 0.00000 -0.00001 -0.00001 1.86448 A35 2.03564 0.00001 0.00000 0.00004 0.00004 2.03567 A36 1.96341 0.00000 0.00000 0.00002 0.00002 1.96343 A37 2.06733 -0.00002 0.00000 -0.00005 -0.00005 2.06728 A38 2.03520 0.00000 0.00000 0.00000 0.00000 2.03520 A39 2.17271 0.00002 0.00000 0.00003 0.00003 2.17275 A40 1.84158 0.00000 0.00000 0.00005 0.00005 1.84163 A41 1.94574 0.00000 0.00000 -0.00001 -0.00001 1.94572 A42 1.83019 0.00000 0.00000 0.00006 0.00006 1.83025 A43 1.92853 0.00000 0.00000 -0.00002 -0.00002 1.92851 A44 2.02354 0.00000 0.00000 -0.00003 -0.00003 2.02351 A45 1.89212 0.00000 0.00000 -0.00005 -0.00005 1.89207 A46 1.88571 -0.00001 0.00000 -0.00006 -0.00006 1.88566 A47 1.90652 0.00000 0.00000 -0.00003 -0.00003 1.90649 A48 1.94979 0.00000 0.00000 0.00005 0.00005 1.94985 A49 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A50 1.93775 0.00000 0.00000 0.00001 0.00001 1.93776 A51 1.86018 0.00000 0.00000 0.00002 0.00002 1.86020 A52 1.94863 0.00000 0.00000 0.00000 0.00000 1.94863 A53 1.88269 0.00000 0.00000 0.00000 0.00000 1.88269 A54 1.96559 0.00000 0.00000 0.00000 0.00000 1.96558 A55 1.88852 0.00000 0.00000 0.00003 0.00003 1.88856 A56 1.90395 0.00000 0.00000 0.00000 0.00000 1.90395 A57 1.87123 0.00000 0.00000 -0.00003 -0.00003 1.87120 A58 1.97290 0.00000 0.00000 0.00004 0.00004 1.97294 A59 1.84733 0.00000 0.00000 0.00003 0.00003 1.84736 A60 1.92258 0.00000 0.00000 -0.00009 -0.00009 1.92248 A61 2.04191 0.00000 0.00000 0.00000 0.00000 2.04192 A62 1.81464 0.00000 0.00000 0.00001 0.00001 1.81465 A63 1.86067 0.00000 0.00000 0.00000 0.00000 1.86068 A64 2.03990 -0.00001 0.00000 -0.00004 -0.00004 2.03986 A65 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 A66 1.76563 0.00000 0.00000 -0.00008 -0.00008 1.76555 A67 1.92671 0.00001 0.00000 0.00007 0.00007 1.92677 A68 1.79795 0.00000 0.00000 0.00004 0.00004 1.79799 A69 1.84542 0.00000 0.00000 0.00001 0.00001 1.84544 A70 2.01989 0.00000 0.00000 -0.00002 -0.00002 2.01987 A71 1.87671 0.00000 0.00000 0.00003 0.00003 1.87674 A72 1.87038 0.00000 0.00000 0.00001 0.00001 1.87039 A73 1.90705 0.00000 0.00000 -0.00002 -0.00002 1.90703 A74 1.92422 0.00000 0.00000 0.00002 0.00002 1.92423 A75 1.85836 0.00000 0.00000 -0.00001 -0.00001 1.85835 A76 2.20034 -0.00001 0.00000 -0.00003 -0.00003 2.20031 A77 2.02538 0.00000 0.00000 -0.00001 -0.00001 2.02537 A78 2.05129 0.00001 0.00000 0.00005 0.00005 2.05134 A79 2.15900 0.00003 0.00000 0.00011 0.00011 2.15911 A80 1.86285 0.00000 0.00000 -0.00002 -0.00002 1.86282 A81 2.22244 -0.00002 0.00000 -0.00008 -0.00008 2.22236 A82 1.81420 0.00000 0.00000 -0.00001 -0.00001 1.81419 A83 1.91630 0.00000 0.00000 0.00002 0.00002 1.91632 A84 1.96504 0.00000 0.00000 -0.00003 -0.00003 1.96501 A85 1.94260 0.00000 0.00000 0.00007 0.00007 1.94267 A86 1.95590 0.00000 0.00000 -0.00001 -0.00001 1.95589 A87 1.87085 0.00000 0.00000 -0.00004 -0.00004 1.87081 A88 1.81040 0.00000 0.00000 0.00000 0.00000 1.81041 A89 1.95255 0.00000 0.00000 0.00000 0.00000 1.95255 A90 1.92352 0.00000 0.00000 -0.00003 -0.00003 1.92349 A91 1.94840 0.00000 0.00000 0.00000 0.00000 1.94841 A92 1.94762 0.00000 0.00000 0.00004 0.00004 1.94766 A93 1.88196 0.00000 0.00000 -0.00002 -0.00002 1.88194 A94 1.93397 0.00000 0.00000 -0.00001 -0.00001 1.93396 A95 1.90127 0.00000 0.00000 0.00001 0.00001 1.90128 A96 1.98923 -0.00001 0.00000 -0.00005 -0.00005 1.98918 A97 1.86871 0.00000 0.00000 0.00000 0.00000 1.86870 A98 1.88864 0.00001 0.00000 0.00003 0.00003 1.88867 A99 1.87751 0.00000 0.00000 0.00003 0.00003 1.87754 A100 1.71835 0.00000 0.00000 0.00001 0.00001 1.71836 A101 1.88210 0.00000 0.00000 -0.00001 -0.00001 1.88209 A102 1.92821 0.00000 0.00000 0.00002 0.00002 1.92823 A103 1.86961 0.00000 0.00000 -0.00001 -0.00001 1.86960 A104 1.93156 0.00000 0.00000 0.00000 0.00000 1.93156 A105 1.94838 0.00000 0.00000 -0.00002 -0.00002 1.94836 A106 1.90310 0.00000 0.00000 0.00002 0.00002 1.90312 A107 1.86029 0.00001 0.00000 0.00005 0.00005 1.86033 A108 1.95361 0.00000 0.00000 -0.00004 -0.00004 1.95357 A109 1.94038 0.00000 0.00000 -0.00003 -0.00003 1.94035 A110 1.87479 0.00000 0.00000 -0.00001 -0.00001 1.87478 A111 1.92988 0.00000 0.00000 0.00003 0.00003 1.92992 A112 1.90364 0.00000 0.00000 0.00000 0.00000 1.90364 A113 1.69005 -0.00001 0.00000 -0.00001 -0.00001 1.69004 D1 1.34018 0.00001 0.00000 0.00011 0.00011 1.34029 D2 -0.67413 0.00001 0.00000 0.00014 0.00014 -0.67398 D3 -2.81758 0.00001 0.00000 0.00009 0.00009 -2.81748 D4 -0.90877 0.00000 0.00000 0.00009 0.00009 -0.90867 D5 -2.92308 0.00000 0.00000 0.00013 0.00013 -2.92294 D6 1.21666 0.00000 0.00000 0.00008 0.00008 1.21674 D7 -2.92489 0.00000 0.00000 0.00008 0.00008 -2.92480 D8 1.34399 0.00000 0.00000 0.00012 0.00012 1.34411 D9 -0.79946 0.00000 0.00000 0.00007 0.00007 -0.79939 D10 1.17457 0.00000 0.00000 -0.00001 -0.00001 1.17456 D11 -2.10703 -0.00001 0.00000 -0.00014 -0.00014 -2.10717 D12 -2.87140 0.00000 0.00000 -0.00002 -0.00002 -2.87142 D13 0.13019 0.00000 0.00000 -0.00015 -0.00015 0.13004 D14 -0.86748 0.00001 0.00000 0.00002 0.00002 -0.86746 D15 2.13411 0.00000 0.00000 -0.00011 -0.00011 2.13400 D16 0.90740 0.00001 0.00000 0.00011 0.00011 0.90751 D17 3.01108 0.00000 0.00000 0.00007 0.00007 3.01115 D18 -1.23514 0.00001 0.00000 0.00007 0.00007 -1.23506 D19 3.01106 0.00001 0.00000 0.00009 0.00009 3.01115 D20 -1.16845 0.00000 0.00000 0.00006 0.00006 -1.16839 D21 0.86852 0.00000 0.00000 0.00006 0.00006 0.86858 D22 -1.18311 0.00001 0.00000 0.00011 0.00011 -1.18300 D23 0.92057 0.00000 0.00000 0.00008 0.00008 0.92065 D24 2.95754 0.00000 0.00000 0.00008 0.00008 2.95762 D25 1.51043 0.00000 0.00000 -0.00005 -0.00005 1.51038 D26 -0.59213 0.00000 0.00000 -0.00006 -0.00006 -0.59218 D27 -2.68576 0.00000 0.00000 -0.00002 -0.00002 -2.68578 D28 -0.62040 0.00000 0.00000 -0.00002 -0.00002 -0.62042 D29 -2.72296 0.00000 0.00000 -0.00003 -0.00003 -2.72299 D30 1.46659 0.00000 0.00000 0.00002 0.00002 1.46660 D31 -2.68551 0.00000 0.00000 -0.00001 -0.00001 -2.68553 D32 1.49511 0.00000 0.00000 -0.00002 -0.00002 1.49509 D33 -0.59852 0.00000 0.00000 0.00002 0.00002 -0.59850 D34 -2.14733 0.00000 0.00000 -0.00032 -0.00032 -2.14764 D35 -0.05319 0.00000 0.00000 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1.05135 0.00000 0.00000 0.00020 0.00020 1.05155 D92 -1.00007 0.00000 0.00000 0.00020 0.00020 -0.99987 D93 -3.09666 0.00000 0.00000 0.00019 0.00019 -3.09647 D94 -0.97152 0.00000 0.00000 0.00010 0.00010 -0.97142 D95 -3.02295 0.00000 0.00000 0.00011 0.00011 -3.02284 D96 1.16365 0.00000 0.00000 0.00010 0.00010 1.16374 D97 3.13156 0.00000 0.00000 0.00019 0.00019 3.13175 D98 1.08013 0.00000 0.00000 0.00020 0.00020 1.08033 D99 -1.01646 0.00000 0.00000 0.00019 0.00019 -1.01627 D100 -1.20373 0.00000 0.00000 0.00012 0.00012 -1.20361 D101 0.86900 0.00000 0.00000 0.00016 0.00016 0.86916 D102 2.93043 0.00000 0.00000 0.00012 0.00012 2.93055 D103 2.99727 0.00000 0.00000 0.00019 0.00019 2.99746 D104 -1.21318 0.00000 0.00000 0.00023 0.00023 -1.21295 D105 0.84825 0.00000 0.00000 0.00019 0.00019 0.84844 D106 0.93998 0.00000 0.00000 0.00016 0.00016 0.94014 D107 3.01272 0.00000 0.00000 0.00020 0.00020 3.01291 D108 -1.20904 0.00000 0.00000 0.00016 0.00016 -1.20888 D109 0.45851 0.00000 0.00000 -0.00033 -0.00033 0.45818 D110 2.71524 0.00000 0.00000 -0.00028 -0.00028 2.71496 D111 -1.56296 0.00000 0.00000 -0.00030 -0.00030 -1.56326 D112 -1.61075 0.00000 0.00000 -0.00035 -0.00035 -1.61110 D113 0.64598 0.00000 0.00000 -0.00030 -0.00030 0.64569 D114 2.65097 0.00000 0.00000 -0.00032 -0.00032 2.65065 D115 2.64219 0.00000 0.00000 -0.00033 -0.00033 2.64185 D116 -1.38427 0.00000 0.00000 -0.00028 -0.00028 -1.38455 D117 0.62072 0.00000 0.00000 -0.00031 -0.00031 0.62041 D118 0.48219 0.00000 0.00000 0.00026 0.00026 0.48245 D119 2.88404 0.00000 0.00000 0.00029 0.00029 2.88433 D120 -1.43545 0.00000 0.00000 0.00035 0.00035 -1.43509 D121 -1.67047 0.00000 0.00000 0.00019 0.00019 -1.67029 D122 0.73138 0.00000 0.00000 0.00021 0.00021 0.73159 D123 2.69508 0.00001 0.00000 0.00028 0.00028 2.69535 D124 2.56697 0.00000 0.00000 0.00017 0.00017 2.56715 D125 -1.31436 0.00000 0.00000 0.00020 0.00020 -1.31416 D126 0.64934 0.00000 0.00000 0.00027 0.00027 0.64960 D127 2.09808 0.00000 0.00000 0.00013 0.00013 2.09822 D128 -1.96942 0.00000 0.00000 0.00021 0.00021 -1.96921 D129 0.05107 0.00000 0.00000 0.00022 0.00022 0.05129 D130 -1.62226 0.00000 0.00000 -0.00021 -0.00021 -1.62247 D131 2.54221 0.00000 0.00000 -0.00021 -0.00021 2.54200 D132 0.37425 0.00000 0.00000 -0.00022 -0.00022 0.37404 D133 -0.14390 0.00000 0.00000 -0.00002 -0.00002 -0.14392 D134 1.99297 0.00000 0.00000 -0.00005 -0.00005 1.99292 D135 -2.29823 0.00000 0.00000 -0.00004 -0.00004 -2.29827 D136 -2.54156 0.00000 0.00000 -0.00003 -0.00003 -2.54159 D137 -0.40469 0.00000 0.00000 -0.00006 -0.00006 -0.40475 D138 1.58730 0.00000 0.00000 -0.00005 -0.00005 1.58725 D139 1.80861 0.00000 0.00000 -0.00012 -0.00012 1.80850 D140 -2.33771 0.00000 0.00000 -0.00014 -0.00014 -2.33785 D141 -0.34572 0.00000 0.00000 -0.00013 -0.00013 -0.34585 D142 1.59890 0.00000 0.00000 0.00009 0.00009 1.59899 D143 -1.41990 0.00000 0.00000 0.00000 0.00000 -1.41990 D144 -0.52180 0.00000 0.00000 0.00009 0.00009 -0.52171 D145 2.74259 0.00000 0.00000 0.00000 0.00000 2.74259 D146 -2.55844 0.00000 0.00000 0.00010 0.00010 -2.55834 D147 0.70594 0.00000 0.00000 0.00001 0.00001 0.70595 D148 -2.69532 -0.00001 0.00000 -0.00013 -0.00013 -2.69545 D149 0.11012 -0.00001 0.00000 -0.00011 -0.00011 0.11001 D150 0.32186 -0.00001 0.00000 -0.00005 -0.00005 0.32181 D151 3.12730 0.00000 0.00000 -0.00002 -0.00002 3.12728 D152 0.46215 0.00000 0.00000 0.00006 0.00006 0.46221 D153 -1.61756 0.00000 0.00000 -0.00003 -0.00003 -1.61758 D154 2.58277 0.00000 0.00000 0.00003 0.00003 2.58279 D155 -2.38881 0.00000 0.00000 0.00002 0.00002 -2.38880 D156 1.81467 -0.00001 0.00000 -0.00007 -0.00007 1.81460 D157 -0.26820 0.00000 0.00000 -0.00002 -0.00002 -0.26821 D158 0.11030 0.00000 0.00000 -0.00002 -0.00002 0.11028 D159 2.21566 0.00000 0.00000 -0.00001 -0.00001 2.21565 D160 -1.96016 0.00000 0.00000 0.00000 0.00000 -1.96016 D161 2.17195 0.00000 0.00000 0.00004 0.00004 2.17199 D162 -2.00588 0.00000 0.00000 0.00005 0.00005 -2.00583 D163 0.10149 0.00000 0.00000 0.00005 0.00005 0.10154 D164 -2.01640 0.00000 0.00000 0.00003 0.00003 -2.01637 D165 0.08896 0.00000 0.00000 0.00004 0.00004 0.08900 D166 2.19633 0.00000 0.00000 0.00004 0.00004 2.19637 D167 -0.57563 0.00000 0.00000 -0.00014 -0.00014 -0.57577 D168 1.53733 0.00000 0.00000 -0.00014 -0.00014 1.53719 D169 -2.67507 0.00000 0.00000 -0.00011 -0.00011 -2.67518 D170 0.89891 0.00000 0.00000 0.00003 0.00003 0.89895 D171 2.94393 0.00000 0.00000 0.00003 0.00003 2.94396 D172 -1.20546 0.00000 0.00000 -0.00002 -0.00002 -1.20548 D173 -1.21196 0.00000 0.00000 0.00002 0.00002 -1.21194 D174 0.83306 0.00000 0.00000 0.00002 0.00002 0.83308 D175 2.96686 0.00000 0.00000 -0.00003 -0.00003 2.96682 D176 2.94805 0.00000 0.00000 0.00000 0.00000 2.94805 D177 -1.29012 0.00000 0.00000 0.00000 0.00000 -1.29012 D178 0.84368 0.00000 0.00000 -0.00005 -0.00005 0.84363 D179 -0.78295 0.00000 0.00000 0.00013 0.00013 -0.78282 D180 -2.87957 0.00000 0.00000 0.00016 0.00016 -2.87942 D181 1.32814 0.00000 0.00000 0.00015 0.00015 1.32829 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.850946D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2268 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5672 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5393 -DE/DX = 0.0 ! ! R4 R(2,25) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0961 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5716 -DE/DX = 0.0 ! ! R7 R(3,18) 1.5483 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0966 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5869 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5291 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0937 -DE/DX = 0.0 ! ! R12 R(4,29) 1.094 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5322 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0952 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0954 -DE/DX = 0.0 ! ! R16 R(5,32) 1.0893 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5488 -DE/DX = 0.0 ! ! R18 R(6,33) 1.0948 -DE/DX = 0.0 ! ! R19 R(6,34) 1.0911 -DE/DX = 0.0 ! ! R20 R(6,35) 1.0958 -DE/DX = 0.0 ! ! R21 R(7,16) 1.5255 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5462 -DE/DX = 0.0 ! ! R23 R(9,13) 1.5894 -DE/DX = 0.0 ! ! R24 R(9,20) 1.5424 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5235 -DE/DX = 0.0 ! ! R26 R(10,36) 1.0956 -DE/DX = 0.0 ! ! R27 R(10,37) 1.0973 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5439 -DE/DX = 0.0 ! ! R29 R(11,38) 1.0949 -DE/DX = 0.0 ! ! R30 R(11,39) 1.0936 -DE/DX = 0.0 ! ! R31 R(12,13) 1.5795 -DE/DX = 0.0 ! ! R32 R(12,21) 1.8848 -DE/DX = 0.0 ! ! R33 R(12,24) 1.8798 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5846 -DE/DX = 0.0 ! ! R35 R(13,19) 1.0959 -DE/DX = 0.0 ! ! R36 R(14,15) 1.5014 -DE/DX = 0.0 ! ! R37 R(14,40) 1.0905 -DE/DX = 0.0 ! ! R38 R(14,41) 1.0934 -DE/DX = 0.0 ! ! R39 R(15,16) 1.3401 -DE/DX = 0.0 ! ! R40 R(15,42) 1.0863 -DE/DX = 0.0 ! ! R41 R(16,17) 1.5219 -DE/DX = 0.0 ! ! R42 R(17,18) 1.5599 -DE/DX = 0.0 ! ! R43 R(17,43) 1.0969 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0889 -DE/DX = 0.0 ! ! R45 R(18,45) 1.0895 -DE/DX = 0.0 ! ! R46 R(18,46) 1.0929 -DE/DX = 0.0 ! ! R47 R(20,47) 1.094 -DE/DX = 0.0 ! ! R48 R(20,48) 1.0951 -DE/DX = 0.0 ! ! R49 R(20,49) 1.0855 -DE/DX = 0.0 ! ! R50 R(21,22) 1.8347 -DE/DX = 0.0 ! ! R51 R(22,23) 1.5242 -DE/DX = 0.0 ! ! R52 R(22,50) 1.0936 -DE/DX = 0.0 ! ! R53 R(22,51) 1.0944 -DE/DX = 0.0 ! ! R54 R(23,24) 1.8278 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0941 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0937 -DE/DX = 0.0 ! ! A1 A(3,2,8) 117.519 -DE/DX = 0.0 ! ! A2 A(3,2,25) 109.9874 -DE/DX = 0.0 ! ! A3 A(3,2,26) 106.3124 -DE/DX = 0.0 ! ! A4 A(8,2,25) 111.4034 -DE/DX = 0.0 ! ! A5 A(8,2,26) 103.7917 -DE/DX = 0.0 ! ! A6 A(25,2,26) 107.0078 -DE/DX = 0.0 ! ! A7 A(2,3,7) 113.7409 -DE/DX = 0.0 ! ! A8 A(2,3,18) 111.4658 -DE/DX = 0.0 ! ! A9 A(2,3,27) 106.6863 -DE/DX = 0.0 ! ! A10 A(7,3,18) 102.6047 -DE/DX = 0.0 ! ! A11 A(7,3,27) 110.2529 -DE/DX = 0.0 ! ! A12 A(18,3,27) 112.2081 -DE/DX = 0.0 ! ! A13 A(9,4,10) 114.3319 -DE/DX = 0.0 ! ! A14 A(9,4,28) 108.7021 -DE/DX = 0.0 ! ! A15 A(9,4,29) 109.4185 -DE/DX = 0.0 ! ! A16 A(10,4,28) 110.2926 -DE/DX = 0.0 ! ! A17 A(10,4,29) 107.3312 -DE/DX = 0.0 ! ! A18 A(28,4,29) 106.4695 -DE/DX = 0.0 ! ! A19 A(7,5,30) 110.6139 -DE/DX = 0.0 ! ! A20 A(7,5,31) 109.8113 -DE/DX = 0.0 ! ! A21 A(7,5,32) 113.5044 -DE/DX = 0.0 ! ! A22 A(30,5,31) 107.4784 -DE/DX = 0.0 ! ! A23 A(30,5,32) 107.5455 -DE/DX = 0.0 ! ! A24 A(31,5,32) 107.6611 -DE/DX = 0.0 ! ! A25 A(7,6,33) 109.6809 -DE/DX = 0.0 ! ! A26 A(7,6,34) 113.525 -DE/DX = 0.0 ! ! A27 A(7,6,35) 110.3833 -DE/DX = 0.0 ! ! A28 A(33,6,34) 107.3791 -DE/DX = 0.0 ! ! A29 A(33,6,35) 107.862 -DE/DX = 0.0 ! ! A30 A(34,6,35) 107.8121 -DE/DX = 0.0 ! ! A31 A(3,7,5) 114.2811 -DE/DX = 0.0 ! ! A32 A(3,7,6) 110.5264 -DE/DX = 0.0 ! ! A33 A(3,7,16) 95.9085 -DE/DX = 0.0 ! ! A34 A(5,7,6) 106.8273 -DE/DX = 0.0 ! ! A35 A(5,7,16) 116.6333 -DE/DX = 0.0 ! ! A36 A(6,7,16) 112.4953 -DE/DX = 0.0 ! ! A37 A(1,8,2) 118.449 -DE/DX = 0.0 ! ! A38 A(1,8,9) 116.6084 -DE/DX = 0.0 ! ! A39 A(2,8,9) 124.4872 -DE/DX = 0.0 ! ! A40 A(4,9,8) 105.5146 -DE/DX = 0.0 ! ! A41 A(4,9,13) 111.4824 -DE/DX = 0.0 ! ! A42 A(4,9,20) 104.8621 -DE/DX = 0.0 ! ! A43 A(8,9,13) 110.4968 -DE/DX = 0.0 ! ! A44 A(8,9,20) 115.9402 -DE/DX = 0.0 ! ! A45 A(13,9,20) 108.4103 -DE/DX = 0.0 ! ! A46 A(4,10,11) 108.0435 -DE/DX = 0.0 ! ! A47 A(4,10,36) 109.2354 -DE/DX = 0.0 ! ! A48 A(4,10,37) 111.7149 -DE/DX = 0.0 ! ! A49 A(11,10,36) 110.2373 -DE/DX = 0.0 ! ! A50 A(11,10,37) 111.0248 -DE/DX = 0.0 ! ! A51 A(36,10,37) 106.5805 -DE/DX = 0.0 ! ! A52 A(10,11,12) 111.6484 -DE/DX = 0.0 ! ! A53 A(10,11,38) 107.8701 -DE/DX = 0.0 ! ! A54 A(10,11,39) 112.6197 -DE/DX = 0.0 ! ! A55 A(12,11,38) 108.2044 -DE/DX = 0.0 ! ! A56 A(12,11,39) 109.0884 -DE/DX = 0.0 ! ! A57 A(38,11,39) 107.2135 -DE/DX = 0.0 ! ! A58 A(11,12,13) 113.0388 -DE/DX = 0.0 ! ! A59 A(11,12,21) 105.8442 -DE/DX = 0.0 ! ! A60 A(11,12,24) 110.1555 -DE/DX = 0.0 ! ! A61 A(13,12,21) 116.993 -DE/DX = 0.0 ! ! A62 A(13,12,24) 103.9713 -DE/DX = 0.0 ! ! A63 A(21,12,24) 106.6087 -DE/DX = 0.0 ! ! A64 A(9,13,12) 116.8779 -DE/DX = 0.0 ! ! A65 A(9,13,14) 117.389 -DE/DX = 0.0 ! ! A66 A(9,13,19) 101.1632 -DE/DX = 0.0 ! ! A67 A(12,13,14) 110.3921 -DE/DX = 0.0 ! ! A68 A(12,13,19) 103.0149 -DE/DX = 0.0 ! ! A69 A(14,13,19) 105.735 -DE/DX = 0.0 ! ! A70 A(13,14,15) 115.7312 -DE/DX = 0.0 ! ! A71 A(13,14,40) 107.5276 -DE/DX = 0.0 ! ! A72 A(13,14,41) 107.165 -DE/DX = 0.0 ! ! A73 A(15,14,40) 109.2662 -DE/DX = 0.0 ! ! A74 A(15,14,41) 110.2495 -DE/DX = 0.0 ! ! A75 A(40,14,41) 106.4762 -DE/DX = 0.0 ! ! A76 A(14,15,16) 126.0705 -DE/DX = 0.0 ! ! A77 A(14,15,42) 116.0457 -DE/DX = 0.0 ! ! A78 A(16,15,42) 117.53 -DE/DX = 0.0 ! ! A79 A(7,16,15) 123.7017 -DE/DX = 0.0 ! ! A80 A(7,16,17) 106.7332 -DE/DX = 0.0 ! ! A81 A(15,16,17) 127.3365 -DE/DX = 0.0 ! ! A82 A(16,17,18) 103.946 -DE/DX = 0.0 ! ! A83 A(16,17,43) 109.7957 -DE/DX = 0.0 ! ! A84 A(16,17,44) 112.5885 -DE/DX = 0.0 ! ! A85 A(18,17,43) 111.3029 -DE/DX = 0.0 ! ! A86 A(18,17,44) 112.0647 -DE/DX = 0.0 ! ! A87 A(43,17,44) 107.1919 -DE/DX = 0.0 ! ! A88 A(3,18,17) 103.7286 -DE/DX = 0.0 ! ! A89 A(3,18,45) 111.8728 -DE/DX = 0.0 ! ! A90 A(3,18,46) 110.2095 -DE/DX = 0.0 ! ! A91 A(17,18,45) 111.6352 -DE/DX = 0.0 ! ! A92 A(17,18,46) 111.5906 -DE/DX = 0.0 ! ! A93 A(45,18,46) 107.8284 -DE/DX = 0.0 ! ! A94 A(9,20,47) 110.808 -DE/DX = 0.0 ! ! A95 A(9,20,48) 108.9349 -DE/DX = 0.0 ! ! A96 A(9,20,49) 113.9746 -DE/DX = 0.0 ! ! A97 A(47,20,48) 107.069 -DE/DX = 0.0 ! ! A98 A(47,20,49) 108.211 -DE/DX = 0.0 ! ! A99 A(48,20,49) 107.5736 -DE/DX = 0.0 ! ! A100 A(12,21,22) 98.4543 -DE/DX = 0.0 ! ! A101 A(21,22,23) 107.8364 -DE/DX = 0.0 ! ! A102 A(21,22,50) 110.4784 -DE/DX = 0.0 ! ! A103 A(21,22,51) 107.1209 -DE/DX = 0.0 ! ! A104 A(23,22,50) 110.6703 -DE/DX = 0.0 ! ! A105 A(23,22,51) 111.6338 -DE/DX = 0.0 ! ! A106 A(50,22,51) 109.0396 -DE/DX = 0.0 ! ! A107 A(22,23,24) 106.5866 -DE/DX = 0.0 ! ! A108 A(22,23,52) 111.9338 -DE/DX = 0.0 ! ! A109 A(22,23,53) 111.1755 -DE/DX = 0.0 ! ! A110 A(24,23,52) 107.4175 -DE/DX = 0.0 ! ! A111 A(24,23,53) 110.5742 -DE/DX = 0.0 ! ! A112 A(52,23,53) 109.0707 -DE/DX = 0.0 ! ! A113 A(12,24,23) 96.8329 -DE/DX = 0.0 ! ! D1 D(8,2,3,7) 76.7868 -DE/DX = 0.0 ! ! D2 D(8,2,3,18) -38.6246 -DE/DX = 0.0 ! ! D3 D(8,2,3,27) -161.4353 -DE/DX = 0.0 ! ! D4 D(25,2,3,7) -52.0686 -DE/DX = 0.0 ! ! D5 D(25,2,3,18) -167.4799 -DE/DX = 0.0 ! ! D6 D(25,2,3,27) 69.7093 -DE/DX = 0.0 ! ! D7 D(26,2,3,7) -167.5837 -DE/DX = 0.0 ! ! D8 D(26,2,3,18) 77.005 -DE/DX = 0.0 ! ! D9 D(26,2,3,27) -45.8057 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 67.2977 -DE/DX = 0.0 ! ! D11 D(3,2,8,9) -120.7242 -DE/DX = 0.0 ! ! D12 D(25,2,8,1) -164.519 -DE/DX = 0.0 ! ! D13 D(25,2,8,9) 7.4591 -DE/DX = 0.0 ! ! D14 D(26,2,8,1) -49.7027 -DE/DX = 0.0 ! ! D15 D(26,2,8,9) 122.2754 -DE/DX = 0.0 ! ! D16 D(2,3,7,5) 51.9902 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) 172.522 -DE/DX = 0.0 ! ! D18 D(2,3,7,16) -70.768 -DE/DX = 0.0 ! ! D19 D(18,3,7,5) 172.5209 -DE/DX = 0.0 ! ! D20 D(18,3,7,6) -66.9474 -DE/DX = 0.0 ! ! D21 D(18,3,7,16) 49.7626 -DE/DX = 0.0 ! ! D22 D(27,3,7,5) -67.7871 -DE/DX = 0.0 ! ! D23 D(27,3,7,6) 52.7446 -DE/DX = 0.0 ! ! D24 D(27,3,7,16) 169.4546 -DE/DX = 0.0 ! ! D25 D(2,3,18,17) 86.5415 -DE/DX = 0.0 ! ! D26 D(2,3,18,45) -33.9263 -DE/DX = 0.0 ! ! D27 D(2,3,18,46) -153.8826 -DE/DX = 0.0 ! ! D28 D(7,3,18,17) -35.5465 -DE/DX = 0.0 ! ! D29 D(7,3,18,45) -156.0143 -DE/DX = 0.0 ! ! D30 D(7,3,18,46) 84.0294 -DE/DX = 0.0 ! ! D31 D(27,3,18,17) -153.8686 -DE/DX = 0.0 ! ! D32 D(27,3,18,45) 85.6636 -DE/DX = 0.0 ! ! D33 D(27,3,18,46) -34.2927 -DE/DX = 0.0 ! ! D34 D(10,4,9,8) -123.0328 -DE/DX = 0.0 ! ! D35 D(10,4,9,13) -3.0475 -DE/DX = 0.0 ! ! D36 D(10,4,9,20) 114.055 -DE/DX = 0.0 ! ! D37 D(28,4,9,8) 113.2622 -DE/DX = 0.0 ! ! D38 D(28,4,9,13) -126.7525 -DE/DX = 0.0 ! ! D39 D(28,4,9,20) -9.65 -DE/DX = 0.0 ! ! D40 D(29,4,9,8) -2.6311 -DE/DX = 0.0 ! ! D41 D(29,4,9,13) 117.3542 -DE/DX = 0.0 ! ! D42 D(29,4,9,20) -125.5433 -DE/DX = 0.0 ! ! D43 D(9,4,10,11) 55.7992 -DE/DX = 0.0 ! ! D44 D(9,4,10,36) 175.7316 -DE/DX = 0.0 ! ! D45 D(9,4,10,37) -66.6046 -DE/DX = 0.0 ! ! D46 D(28,4,10,11) 178.6461 -DE/DX = 0.0 ! ! D47 D(28,4,10,36) -61.4215 -DE/DX = 0.0 ! ! D48 D(28,4,10,37) 56.2422 -DE/DX = 0.0 ! ! D49 D(29,4,10,11) -65.7574 -DE/DX = 0.0 ! ! D50 D(29,4,10,36) 54.175 -DE/DX = 0.0 ! ! D51 D(29,4,10,37) 171.8388 -DE/DX = 0.0 ! ! D52 D(30,5,7,3) -176.7219 -DE/DX = 0.0 ! ! D53 D(30,5,7,6) 60.7094 -DE/DX = 0.0 ! ! D54 D(30,5,7,16) -66.0774 -DE/DX = 0.0 ! ! D55 D(31,5,7,3) 64.8154 -DE/DX = 0.0 ! ! D56 D(31,5,7,6) -57.7533 -DE/DX = 0.0 ! ! D57 D(31,5,7,16) 175.4599 -DE/DX = 0.0 ! ! D58 D(32,5,7,3) -55.7367 -DE/DX = 0.0 ! ! D59 D(32,5,7,6) -178.3054 -DE/DX = 0.0 ! ! D60 D(32,5,7,16) 54.9078 -DE/DX = 0.0 ! ! D61 D(33,6,7,3) 179.6326 -DE/DX = 0.0 ! ! D62 D(33,6,7,5) -55.4797 -DE/DX = 0.0 ! ! D63 D(33,6,7,16) 73.7289 -DE/DX = 0.0 ! ! D64 D(34,6,7,3) 59.5209 -DE/DX = 0.0 ! ! D65 D(34,6,7,5) -175.5915 -DE/DX = 0.0 ! ! D66 D(34,6,7,16) -46.3828 -DE/DX = 0.0 ! ! D67 D(35,6,7,3) -61.6549 -DE/DX = 0.0 ! ! D68 D(35,6,7,5) 63.2328 -DE/DX = 0.0 ! ! D69 D(35,6,7,16) -167.5586 -DE/DX = 0.0 ! ! D70 D(3,7,16,15) 117.1291 -DE/DX = 0.0 ! ! D71 D(3,7,16,17) -46.9767 -DE/DX = 0.0 ! ! D72 D(5,7,16,15) -3.827 -DE/DX = 0.0 ! ! D73 D(5,7,16,17) -167.9328 -DE/DX = 0.0 ! ! D74 D(6,7,16,15) -127.7582 -DE/DX = 0.0 ! ! D75 D(6,7,16,17) 68.136 -DE/DX = 0.0 ! ! D76 D(1,8,9,4) 65.1402 -DE/DX = 0.0 ! ! D77 D(1,8,9,13) -55.492 -DE/DX = 0.0 ! ! D78 D(1,8,9,20) -179.3255 -DE/DX = 0.0 ! ! D79 D(2,8,9,4) -106.972 -DE/DX = 0.0 ! ! D80 D(2,8,9,13) 132.3958 -DE/DX = 0.0 ! ! D81 D(2,8,9,20) 8.5623 -DE/DX = 0.0 ! ! D82 D(4,9,13,12) -39.2352 -DE/DX = 0.0 ! ! D83 D(4,9,13,14) -173.8681 -DE/DX = 0.0 ! ! D84 D(4,9,13,19) 71.7034 -DE/DX = 0.0 ! ! D85 D(8,9,13,12) 77.7655 -DE/DX = 0.0 ! ! D86 D(8,9,13,14) -56.8674 -DE/DX = 0.0 ! ! D87 D(8,9,13,19) -171.2959 -DE/DX = 0.0 ! ! D88 D(20,9,13,12) -154.1651 -DE/DX = 0.0 ! ! D89 D(20,9,13,14) 71.2021 -DE/DX = 0.0 ! ! D90 D(20,9,13,19) -43.2265 -DE/DX = 0.0 ! ! D91 D(4,9,20,47) 60.238 -DE/DX = 0.0 ! ! D92 D(4,9,20,48) -57.3 -DE/DX = 0.0 ! ! D93 D(4,9,20,49) -177.4257 -DE/DX = 0.0 ! ! D94 D(8,9,20,47) -55.6641 -DE/DX = 0.0 ! ! D95 D(8,9,20,48) -173.2022 -DE/DX = 0.0 ! ! D96 D(8,9,20,49) 66.6721 -DE/DX = 0.0 ! ! D97 D(13,9,20,47) 179.4249 -DE/DX = 0.0 ! ! D98 D(13,9,20,48) 61.8868 -DE/DX = 0.0 ! ! D99 D(13,9,20,49) -58.2389 -DE/DX = 0.0 ! ! D100 D(4,10,11,12) -68.9687 -DE/DX = 0.0 ! ! D101 D(4,10,11,38) 49.79 -DE/DX = 0.0 ! ! D102 D(4,10,11,39) 167.9013 -DE/DX = 0.0 ! ! D103 D(36,10,11,12) 171.7312 -DE/DX = 0.0 ! ! D104 D(36,10,11,38) -69.5101 -DE/DX = 0.0 ! ! D105 D(36,10,11,39) 48.6012 -DE/DX = 0.0 ! ! D106 D(37,10,11,12) 53.8571 -DE/DX = 0.0 ! ! D107 D(37,10,11,38) 172.6159 -DE/DX = 0.0 ! ! D108 D(37,10,11,39) -69.2729 -DE/DX = 0.0 ! ! D109 D(10,11,12,13) 26.2705 -DE/DX = 0.0 ! ! D110 D(10,11,12,21) 155.5716 -DE/DX = 0.0 ! ! D111 D(10,11,12,24) -89.5512 -DE/DX = 0.0 ! ! D112 D(38,11,12,13) -92.289 -DE/DX = 0.0 ! ! D113 D(38,11,12,21) 37.0121 -DE/DX = 0.0 ! ! D114 D(38,11,12,24) 151.8892 -DE/DX = 0.0 ! ! D115 D(39,11,12,13) 151.3862 -DE/DX = 0.0 ! ! D116 D(39,11,12,21) -79.3127 -DE/DX = 0.0 ! ! D117 D(39,11,12,24) 35.5644 -DE/DX = 0.0 ! ! D118 D(11,12,13,9) 27.6274 -DE/DX = 0.0 ! ! D119 D(11,12,13,14) 165.2432 -DE/DX = 0.0 ! ! D120 D(11,12,13,19) -82.2451 -DE/DX = 0.0 ! ! D121 D(21,12,13,9) -95.711 -DE/DX = 0.0 ! ! D122 D(21,12,13,14) 41.9048 -DE/DX = 0.0 ! ! D123 D(21,12,13,19) 154.4166 -DE/DX = 0.0 ! ! D124 D(24,12,13,9) 147.0768 -DE/DX = 0.0 ! ! D125 D(24,12,13,14) -75.3074 -DE/DX = 0.0 ! ! D126 D(24,12,13,19) 37.2043 -DE/DX = 0.0 ! ! D127 D(11,12,21,22) 120.2113 -DE/DX = 0.0 ! ! D128 D(13,12,21,22) -112.8394 -DE/DX = 0.0 ! ! D129 D(24,12,21,22) 2.9259 -DE/DX = 0.0 ! ! D130 D(11,12,24,23) -92.9488 -DE/DX = 0.0 ! ! D131 D(13,12,24,23) 145.6577 -DE/DX = 0.0 ! ! D132 D(21,12,24,23) 21.4432 -DE/DX = 0.0 ! ! D133 D(9,13,14,15) -8.2447 -DE/DX = 0.0 ! ! D134 D(9,13,14,40) 114.1888 -DE/DX = 0.0 ! ! D135 D(9,13,14,41) -131.6789 -DE/DX = 0.0 ! ! D136 D(12,13,14,15) -145.6205 -DE/DX = 0.0 ! ! D137 D(12,13,14,40) -23.187 -DE/DX = 0.0 ! ! D138 D(12,13,14,41) 90.9453 -DE/DX = 0.0 ! ! D139 D(19,13,14,15) 103.6258 -DE/DX = 0.0 ! ! D140 D(19,13,14,40) -133.9407 -DE/DX = 0.0 ! ! D141 D(19,13,14,41) -19.8084 -DE/DX = 0.0 ! ! D142 D(13,14,15,16) 91.6101 -DE/DX = 0.0 ! ! D143 D(13,14,15,42) -81.3544 -DE/DX = 0.0 ! ! D144 D(40,14,15,16) -29.8969 -DE/DX = 0.0 ! ! D145 D(40,14,15,42) 157.1386 -DE/DX = 0.0 ! ! D146 D(41,14,15,16) -146.5881 -DE/DX = 0.0 ! ! D147 D(41,14,15,42) 40.4474 -DE/DX = 0.0 ! ! D148 D(14,15,16,7) -154.4303 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 6.3096 -DE/DX = 0.0 ! ! D150 D(42,15,16,7) 18.4411 -DE/DX = 0.0 ! ! D151 D(42,15,16,17) 179.181 -DE/DX = 0.0 ! ! D152 D(7,16,17,18) 26.4792 -DE/DX = 0.0 ! ! D153 D(7,16,17,43) -92.6791 -DE/DX = 0.0 ! ! D154 D(7,16,17,44) 147.9816 -DE/DX = 0.0 ! ! D155 D(15,16,17,18) -136.869 -DE/DX = 0.0 ! ! D156 D(15,16,17,43) 103.9727 -DE/DX = 0.0 ! ! D157 D(15,16,17,44) -15.3666 -DE/DX = 0.0 ! ! D158 D(16,17,18,3) 6.3195 -DE/DX = 0.0 ! ! D159 D(16,17,18,45) 126.9479 -DE/DX = 0.0 ! ! D160 D(16,17,18,46) -112.3089 -DE/DX = 0.0 ! ! D161 D(43,17,18,3) 124.4433 -DE/DX = 0.0 ! ! D162 D(43,17,18,45) -114.9282 -DE/DX = 0.0 ! ! D163 D(43,17,18,46) 5.8149 -DE/DX = 0.0 ! ! D164 D(44,17,18,3) -115.5314 -DE/DX = 0.0 ! ! D165 D(44,17,18,45) 5.097 -DE/DX = 0.0 ! ! D166 D(44,17,18,46) 125.8402 -DE/DX = 0.0 ! ! D167 D(12,21,22,23) -32.9811 -DE/DX = 0.0 ! ! D168 D(12,21,22,50) 88.0826 -DE/DX = 0.0 ! ! D169 D(12,21,22,51) -153.2702 -DE/DX = 0.0 ! ! D170 D(21,22,23,24) 51.5039 -DE/DX = 0.0 ! ! D171 D(21,22,23,52) 168.6746 -DE/DX = 0.0 ! ! D172 D(21,22,23,53) -69.0677 -DE/DX = 0.0 ! ! D173 D(50,22,23,24) -69.4399 -DE/DX = 0.0 ! ! D174 D(50,22,23,52) 47.7308 -DE/DX = 0.0 ! ! D175 D(50,22,23,53) 169.9885 -DE/DX = 0.0 ! ! D176 D(51,22,23,24) 168.9107 -DE/DX = 0.0 ! ! D177 D(51,22,23,52) -73.9186 -DE/DX = 0.0 ! ! D178 D(51,22,23,53) 48.3391 -DE/DX = 0.0 ! ! D179 D(22,23,24,12) -44.8599 -DE/DX = 0.0 ! ! D180 D(52,23,24,12) -164.9874 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 7 hours 59 minutes 39.2 seconds. File lengths (MBytes): RWF= 1623 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 16 10:59:29 2013.