Entering Gaussian System, Link 0=g09 Input=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DPP_Hbond/anti/DPP_hbond_anti.com Output=/Users/John/john_stuff/Lancaster/Gaussian/DPPDTT/DPP_Hbond/anti/DPP_hbond_anti.log Initial command: /opt/Gaussian/g09/l1.exe "/tmp/Gau-28078.inp" -scrdir="/tmp/" Entering Link 1 = /opt/Gaussian/g09/l1.exe PID= 28079. 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: EM64M-G09RevD.01 24-Apr-2013 30-Jan-2016 ****************************************** --------------------- #n B3LYP/6-31G(d) Opt --------------------- 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=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; ----------------------------------------- DPP monomer h-bond, h-bond second attempt ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.71823 0.39351 -0.14091 C -0.35665 0.60777 0.09195 C 0.35663 -0.60818 -0.09019 N -1.86072 -0.95832 -0.45759 O -0.49432 -2.82678 -0.73339 C -3.04937 -1.75975 -0.75173 C -3.52389 -2.64378 0.42198 H -2.77507 -2.40964 -1.58822 H -3.85225 -1.10813 -1.09828 C -4.68283 -3.53012 -0.05675 H -5.55121 -2.92527 -0.34993 H -5.00736 -4.20852 0.7401 H -4.39219 -4.14231 -0.9187 C -3.91374 -1.83934 1.66815 H -2.67952 -3.29514 0.67839 H -4.78193 -1.19717 1.47616 H -3.09286 -1.20158 2.01376 H -4.17552 -2.51463 2.49102 C 0.59489 1.6322 0.45536 N 1.86087 0.95826 0.45794 C 1.71835 -0.39369 0.14166 O 0.49443 2.82664 0.73405 C 3.04956 1.7598 0.75155 C 3.52331 2.64387 -0.42244 H 2.7756 2.40967 1.58817 H 3.85269 1.10827 1.09766 C 4.68237 3.53041 0.05561 H 4.39212 4.14252 0.91774 H 5.00633 4.20887 -0.74141 H 5.55102 2.92568 0.34826 C 3.91254 1.8394 -1.66877 H 2.67868 3.29507 -0.6784 H 4.781 1.19746 -1.4773 H 4.17358 2.51465 -2.49191 H 3.09155 1.20141 -2.01372 C 2.75335 -1.40135 0.08945 C 4.09817 -1.14726 0.32666 S 2.54043 -3.10128 -0.33062 C 4.23293 -3.41179 -0.17739 C 4.92745 -2.28535 0.17777 H 4.45775 -0.15718 0.58898 H 6.00112 -2.26766 0.32848 C -2.75317 1.40126 -0.089 C -2.53555 2.72016 0.28846 C -3.69519 3.53005 0.22199 H -1.55582 3.07646 0.59106 C -4.80207 2.84687 -0.20866 H -3.70652 4.58218 0.48412 S -4.44611 1.18847 -0.53642 H -5.80942 3.21559 -0.35044 C -0.5948 -1.63241 -0.45447 H 4.61166 -4.40962 -0.35544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3979 estimate D2E/DX2 ! ! R2 R(1,4) 1.3957 estimate D2E/DX2 ! ! R3 R(1,43) 1.4455 estimate D2E/DX2 ! ! R4 R(2,3) 1.4214 estimate D2E/DX2 ! ! R5 R(2,19) 1.4446 estimate D2E/DX2 ! ! R6 R(3,21) 1.3979 estimate D2E/DX2 ! ! R7 R(3,51) 1.4446 estimate D2E/DX2 ! ! R8 R(4,6) 1.4635 estimate D2E/DX2 ! ! R9 R(4,51) 1.4342 estimate D2E/DX2 ! ! R10 R(5,51) 1.2306 estimate D2E/DX2 ! ! R11 R(6,7) 1.5441 estimate D2E/DX2 ! ! R12 R(6,8) 1.0942 estimate D2E/DX2 ! ! R13 R(6,9) 1.0906 estimate D2E/DX2 ! ! R14 R(7,10) 1.5356 estimate D2E/DX2 ! ! R15 R(7,14) 1.5336 estimate D2E/DX2 ! ! R16 R(7,15) 1.0968 estimate D2E/DX2 ! ! R17 R(10,11) 1.0981 estimate D2E/DX2 ! ! R18 R(10,12) 1.0957 estimate D2E/DX2 ! ! R19 R(10,13) 1.0964 estimate D2E/DX2 ! ! R20 R(14,16) 1.0968 estimate D2E/DX2 ! ! R21 R(14,17) 1.0955 estimate D2E/DX2 ! ! R22 R(14,18) 1.0962 estimate D2E/DX2 ! ! R23 R(19,20) 1.4342 estimate D2E/DX2 ! ! R24 R(19,22) 1.2306 estimate D2E/DX2 ! ! R25 R(20,21) 1.3957 estimate D2E/DX2 ! ! R26 R(20,23) 1.4634 estimate D2E/DX2 ! ! R27 R(21,36) 1.4455 estimate D2E/DX2 ! ! R28 R(23,24) 1.5441 estimate D2E/DX2 ! ! R29 R(23,25) 1.0942 estimate D2E/DX2 ! ! R30 R(23,26) 1.0906 estimate D2E/DX2 ! ! R31 R(24,27) 1.5355 estimate D2E/DX2 ! ! R32 R(24,31) 1.5336 estimate D2E/DX2 ! ! R33 R(24,32) 1.0968 estimate D2E/DX2 ! ! R34 R(27,28) 1.0964 estimate D2E/DX2 ! ! R35 R(27,29) 1.0957 estimate D2E/DX2 ! ! R36 R(27,30) 1.0981 estimate D2E/DX2 ! ! R37 R(31,33) 1.0968 estimate D2E/DX2 ! ! R38 R(31,34) 1.0962 estimate D2E/DX2 ! ! R39 R(31,35) 1.0955 estimate D2E/DX2 ! ! R40 R(36,37) 1.389 estimate D2E/DX2 ! ! R41 R(36,38) 1.764 estimate D2E/DX2 ! ! R42 R(37,40) 1.416 estimate D2E/DX2 ! ! R43 R(37,41) 1.0855 estimate D2E/DX2 ! ! R44 R(38,39) 1.7276 estimate D2E/DX2 ! ! R45 R(39,40) 1.3702 estimate D2E/DX2 ! ! R46 R(39,52) 1.082 estimate D2E/DX2 ! ! R47 R(40,42) 1.0843 estimate D2E/DX2 ! ! R48 R(43,44) 1.389 estimate D2E/DX2 ! ! R49 R(43,49) 1.7639 estimate D2E/DX2 ! ! R50 R(44,45) 1.416 estimate D2E/DX2 ! ! R51 R(44,46) 1.0855 estimate D2E/DX2 ! ! R52 R(45,47) 1.3702 estimate D2E/DX2 ! ! R53 R(45,48) 1.0843 estimate D2E/DX2 ! ! R54 R(47,49) 1.7275 estimate D2E/DX2 ! ! R55 R(47,50) 1.082 estimate D2E/DX2 ! ! A1 A(2,1,4) 106.6003 estimate D2E/DX2 ! ! A2 A(2,1,43) 125.7722 estimate D2E/DX2 ! ! A3 A(4,1,43) 127.612 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.652 estimate D2E/DX2 ! ! A5 A(1,2,19) 142.3894 estimate D2E/DX2 ! ! A6 A(3,2,19) 107.9586 estimate D2E/DX2 ! ! A7 A(2,3,21) 109.6521 estimate D2E/DX2 ! ! A8 A(2,3,51) 107.9585 estimate D2E/DX2 ! ! A9 A(21,3,51) 142.3893 estimate D2E/DX2 ! ! A10 A(1,4,6) 131.2183 estimate D2E/DX2 ! ! A11 A(1,4,51) 111.3841 estimate D2E/DX2 ! ! A12 A(6,4,51) 117.3852 estimate D2E/DX2 ! ! A13 A(4,6,7) 114.2269 estimate D2E/DX2 ! ! A14 A(4,6,8) 105.9792 estimate D2E/DX2 ! ! A15 A(4,6,9) 109.5492 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.5471 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.9401 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.2487 estimate D2E/DX2 ! ! A19 A(6,7,10) 108.9909 estimate D2E/DX2 ! ! A20 A(6,7,14) 113.2946 estimate D2E/DX2 ! ! A21 A(6,7,15) 106.3271 estimate D2E/DX2 ! ! A22 A(10,7,14) 111.3609 estimate D2E/DX2 ! ! A23 A(10,7,15) 108.1269 estimate D2E/DX2 ! ! A24 A(14,7,15) 108.4963 estimate D2E/DX2 ! ! A25 A(7,10,11) 111.2316 estimate D2E/DX2 ! ! A26 A(7,10,12) 110.7439 estimate D2E/DX2 ! ! A27 A(7,10,13) 111.5495 estimate D2E/DX2 ! ! A28 A(11,10,12) 107.5162 estimate D2E/DX2 ! ! A29 A(11,10,13) 107.8946 estimate D2E/DX2 ! ! A30 A(12,10,13) 107.7306 estimate D2E/DX2 ! ! A31 A(7,14,16) 111.4745 estimate D2E/DX2 ! ! A32 A(7,14,17) 111.7924 estimate D2E/DX2 ! ! A33 A(7,14,18) 110.3364 estimate D2E/DX2 ! ! A34 A(16,14,17) 107.9094 estimate D2E/DX2 ! ! A35 A(16,14,18) 107.6411 estimate D2E/DX2 ! ! A36 A(17,14,18) 107.5033 estimate D2E/DX2 ! ! A37 A(2,19,20) 104.3974 estimate D2E/DX2 ! ! A38 A(2,19,22) 133.7468 estimate D2E/DX2 ! ! A39 A(20,19,22) 121.8533 estimate D2E/DX2 ! ! A40 A(19,20,21) 111.3846 estimate D2E/DX2 ! ! A41 A(19,20,23) 117.3852 estimate D2E/DX2 ! ! A42 A(21,20,23) 131.2182 estimate D2E/DX2 ! ! A43 A(3,21,20) 106.5995 estimate D2E/DX2 ! ! A44 A(3,21,36) 125.772 estimate D2E/DX2 ! ! A45 A(20,21,36) 127.6127 estimate D2E/DX2 ! ! A46 A(20,23,24) 114.2214 estimate D2E/DX2 ! ! A47 A(20,23,25) 105.9818 estimate D2E/DX2 ! ! A48 A(20,23,26) 109.5501 estimate D2E/DX2 ! ! A49 A(24,23,25) 108.5474 estimate D2E/DX2 ! ! A50 A(24,23,26) 110.9409 estimate D2E/DX2 ! ! A51 A(25,23,26) 107.2501 estimate D2E/DX2 ! ! A52 A(23,24,27) 108.9926 estimate D2E/DX2 ! ! A53 A(23,24,31) 113.2917 estimate D2E/DX2 ! ! A54 A(23,24,32) 106.3254 estimate D2E/DX2 ! ! A55 A(27,24,31) 111.363 estimate D2E/DX2 ! ! A56 A(27,24,32) 108.1286 estimate D2E/DX2 ! ! A57 A(31,24,32) 108.4955 estimate D2E/DX2 ! ! A58 A(24,27,28) 111.5483 estimate D2E/DX2 ! ! A59 A(24,27,29) 110.7455 estimate D2E/DX2 ! ! A60 A(24,27,30) 111.2301 estimate D2E/DX2 ! ! A61 A(28,27,29) 107.7307 estimate D2E/DX2 ! ! A62 A(28,27,30) 107.8961 estimate D2E/DX2 ! ! A63 A(29,27,30) 107.5159 estimate D2E/DX2 ! ! A64 A(24,31,33) 111.4759 estimate D2E/DX2 ! ! A65 A(24,31,34) 110.3379 estimate D2E/DX2 ! ! A66 A(24,31,35) 111.7893 estimate D2E/DX2 ! ! A67 A(33,31,34) 107.6415 estimate D2E/DX2 ! ! A68 A(33,31,35) 107.9096 estimate D2E/DX2 ! ! A69 A(34,31,35) 107.5029 estimate D2E/DX2 ! ! A70 A(21,36,37) 124.0257 estimate D2E/DX2 ! ! A71 A(21,36,38) 126.4408 estimate D2E/DX2 ! ! A72 A(37,36,38) 109.5008 estimate D2E/DX2 ! ! A73 A(36,37,40) 113.7052 estimate D2E/DX2 ! ! A74 A(36,37,41) 121.9258 estimate D2E/DX2 ! ! A75 A(40,37,41) 124.3652 estimate D2E/DX2 ! ! A76 A(36,38,39) 91.9387 estimate D2E/DX2 ! ! A77 A(38,39,40) 111.8288 estimate D2E/DX2 ! ! A78 A(38,39,52) 119.6084 estimate D2E/DX2 ! ! A79 A(40,39,52) 128.5623 estimate D2E/DX2 ! ! A80 A(37,40,39) 113.026 estimate D2E/DX2 ! ! A81 A(37,40,42) 123.5147 estimate D2E/DX2 ! ! A82 A(39,40,42) 123.4593 estimate D2E/DX2 ! ! A83 A(1,43,44) 124.0263 estimate D2E/DX2 ! ! A84 A(1,43,49) 126.4388 estimate D2E/DX2 ! ! A85 A(44,43,49) 109.5019 estimate D2E/DX2 ! ! A86 A(43,44,45) 113.7042 estimate D2E/DX2 ! ! A87 A(43,44,46) 121.9252 estimate D2E/DX2 ! ! A88 A(45,44,46) 124.3667 estimate D2E/DX2 ! ! A89 A(44,45,47) 113.0262 estimate D2E/DX2 ! ! A90 A(44,45,48) 123.5155 estimate D2E/DX2 ! ! A91 A(47,45,48) 123.4582 estimate D2E/DX2 ! ! A92 A(45,47,49) 111.8285 estimate D2E/DX2 ! ! A93 A(45,47,50) 128.5615 estimate D2E/DX2 ! ! A94 A(49,47,50) 119.6095 estimate D2E/DX2 ! ! A95 A(43,49,47) 91.9387 estimate D2E/DX2 ! ! A96 A(3,51,4) 104.397 estimate D2E/DX2 ! ! A97 A(3,51,5) 133.7481 estimate D2E/DX2 ! ! A98 A(4,51,5) 121.8525 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.5002 estimate D2E/DX2 ! ! D2 D(4,1,2,19) -179.4746 estimate D2E/DX2 ! ! D3 D(43,1,2,3) -178.1522 estimate D2E/DX2 ! ! D4 D(43,1,2,19) 1.8729 estimate D2E/DX2 ! ! D5 D(2,1,4,6) 177.7705 estimate D2E/DX2 ! ! D6 D(2,1,4,51) -0.887 estimate D2E/DX2 ! ! D7 D(43,1,4,6) -3.6096 estimate D2E/DX2 ! ! D8 D(43,1,4,51) 177.7328 estimate D2E/DX2 ! ! D9 D(2,1,43,44) -4.312 estimate D2E/DX2 ! ! D10 D(2,1,43,49) 173.3753 estimate D2E/DX2 ! ! D11 D(4,1,43,44) 177.3183 estimate D2E/DX2 ! ! D12 D(4,1,43,49) -4.9945 estimate D2E/DX2 ! ! D13 D(1,2,3,21) 179.9544 estimate D2E/DX2 ! ! D14 D(1,2,3,51) 0.0538 estimate D2E/DX2 ! ! D15 D(19,2,3,21) -0.0617 estimate D2E/DX2 ! ! D16 D(19,2,3,51) -179.9623 estimate D2E/DX2 ! ! D17 D(1,2,19,20) -179.4582 estimate D2E/DX2 ! ! D18 D(1,2,19,22) 1.1336 estimate D2E/DX2 ! ! D19 D(3,2,19,20) 0.5667 estimate D2E/DX2 ! ! D20 D(3,2,19,22) -178.8415 estimate D2E/DX2 ! ! D21 D(2,3,21,20) -0.4898 estimate D2E/DX2 ! ! D22 D(2,3,21,36) 178.1521 estimate D2E/DX2 ! ! D23 D(51,3,21,20) 179.3553 estimate D2E/DX2 ! ! D24 D(51,3,21,36) -2.0028 estimate D2E/DX2 ! ! D25 D(2,3,51,4) -0.5646 estimate D2E/DX2 ! ! D26 D(2,3,51,5) 178.8488 estimate D2E/DX2 ! ! D27 D(21,3,51,4) 179.5887 estimate D2E/DX2 ! ! D28 D(21,3,51,5) -0.9979 estimate D2E/DX2 ! ! D29 D(1,4,6,7) -102.0347 estimate D2E/DX2 ! ! D30 D(1,4,6,8) 138.5145 estimate D2E/DX2 ! ! D31 D(1,4,6,9) 23.1114 estimate D2E/DX2 ! ! D32 D(51,4,6,7) 76.5575 estimate D2E/DX2 ! ! D33 D(51,4,6,8) -42.8933 estimate D2E/DX2 ! ! D34 D(51,4,6,9) -158.2964 estimate D2E/DX2 ! ! D35 D(1,4,51,3) 0.9036 estimate D2E/DX2 ! ! D36 D(1,4,51,5) -178.5976 estimate D2E/DX2 ! ! D37 D(6,4,51,3) -177.9592 estimate D2E/DX2 ! ! D38 D(6,4,51,5) 2.5397 estimate D2E/DX2 ! ! D39 D(4,6,7,10) -174.4425 estimate D2E/DX2 ! ! D40 D(4,6,7,14) 60.9763 estimate D2E/DX2 ! ! D41 D(4,6,7,15) -58.1042 estimate D2E/DX2 ! ! D42 D(8,6,7,10) -56.4481 estimate D2E/DX2 ! ! D43 D(8,6,7,14) 178.9708 estimate D2E/DX2 ! ! D44 D(8,6,7,15) 59.8902 estimate D2E/DX2 ! ! D45 D(9,6,7,10) 61.1501 estimate D2E/DX2 ! ! D46 D(9,6,7,14) -63.431 estimate D2E/DX2 ! ! D47 D(9,6,7,15) 177.4884 estimate D2E/DX2 ! ! D48 D(6,7,10,11) -63.5114 estimate D2E/DX2 ! ! D49 D(6,7,10,12) 176.9886 estimate D2E/DX2 ! ! D50 D(6,7,10,13) 57.0087 estimate D2E/DX2 ! ! D51 D(14,7,10,11) 62.1978 estimate D2E/DX2 ! ! D52 D(14,7,10,12) -57.3021 estimate D2E/DX2 ! ! D53 D(14,7,10,13) -177.282 estimate D2E/DX2 ! ! D54 D(15,7,10,11) -178.6933 estimate D2E/DX2 ! ! D55 D(15,7,10,12) 61.8068 estimate D2E/DX2 ! ! D56 D(15,7,10,13) -58.1732 estimate D2E/DX2 ! ! D57 D(6,7,14,16) 64.3651 estimate D2E/DX2 ! ! D58 D(6,7,14,17) -56.5103 estimate D2E/DX2 ! ! D59 D(6,7,14,18) -176.0894 estimate D2E/DX2 ! ! D60 D(10,7,14,16) -58.9215 estimate D2E/DX2 ! ! D61 D(10,7,14,17) -179.7969 estimate D2E/DX2 ! ! D62 D(10,7,14,18) 60.6239 estimate D2E/DX2 ! ! D63 D(15,7,14,16) -177.8098 estimate D2E/DX2 ! ! D64 D(15,7,14,17) 61.3148 estimate D2E/DX2 ! ! D65 D(15,7,14,18) -58.2644 estimate D2E/DX2 ! ! D66 D(2,19,20,21) -0.8992 estimate D2E/DX2 ! ! D67 D(2,19,20,23) 177.9779 estimate D2E/DX2 ! ! D68 D(22,19,20,21) 178.5976 estimate D2E/DX2 ! ! D69 D(22,19,20,23) -2.5253 estimate D2E/DX2 ! ! D70 D(19,20,21,3) 0.8778 estimate D2E/DX2 ! ! D71 D(19,20,21,36) -177.7311 estimate D2E/DX2 ! ! D72 D(23,20,21,3) -177.7966 estimate D2E/DX2 ! ! D73 D(23,20,21,36) 3.5944 estimate D2E/DX2 ! ! D74 D(19,20,23,24) -76.5539 estimate D2E/DX2 ! ! D75 D(19,20,23,25) 42.8958 estimate D2E/DX2 ! ! D76 D(19,20,23,26) 158.3023 estimate D2E/DX2 ! ! D77 D(21,20,23,24) 102.056 estimate D2E/DX2 ! ! D78 D(21,20,23,25) -138.4942 estimate D2E/DX2 ! ! D79 D(21,20,23,26) -23.0877 estimate D2E/DX2 ! ! D80 D(3,21,36,37) 180.0 estimate D2E/DX2 ! ! D81 D(3,21,36,38) 2.3034 estimate D2E/DX2 ! ! D82 D(20,21,36,37) -1.6431 estimate D2E/DX2 ! ! D83 D(20,21,36,38) -179.3396 estimate D2E/DX2 ! ! D84 D(20,23,24,27) 174.4426 estimate D2E/DX2 ! ! D85 D(20,23,24,31) -60.9745 estimate D2E/DX2 ! ! D86 D(20,23,24,32) 58.1022 estimate D2E/DX2 ! ! D87 D(25,23,24,27) 56.4481 estimate D2E/DX2 ! ! D88 D(25,23,24,31) -178.969 estimate D2E/DX2 ! ! D89 D(25,23,24,32) -59.8922 estimate D2E/DX2 ! ! D90 D(26,23,24,27) -61.1525 estimate D2E/DX2 ! ! D91 D(26,23,24,31) 63.4304 estimate D2E/DX2 ! ! D92 D(26,23,24,32) -177.4928 estimate D2E/DX2 ! ! D93 D(23,24,27,28) -57.0047 estimate D2E/DX2 ! ! D94 D(23,24,27,29) -176.985 estimate D2E/DX2 ! ! D95 D(23,24,27,30) 63.5155 estimate D2E/DX2 ! ! D96 D(31,24,27,28) 177.2872 estimate D2E/DX2 ! ! D97 D(31,24,27,29) 57.3069 estimate D2E/DX2 ! ! D98 D(31,24,27,30) -62.1926 estimate D2E/DX2 ! ! D99 D(32,24,27,28) 58.1769 estimate D2E/DX2 ! ! D100 D(32,24,27,29) -61.8033 estimate D2E/DX2 ! ! D101 D(32,24,27,30) 178.6972 estimate D2E/DX2 ! ! D102 D(23,24,31,33) -64.3751 estimate D2E/DX2 ! ! D103 D(23,24,31,34) 176.0769 estimate D2E/DX2 ! ! D104 D(23,24,31,35) 56.4993 estimate D2E/DX2 ! ! D105 D(27,24,31,33) 58.9131 estimate D2E/DX2 ! ! D106 D(27,24,31,34) -60.6348 estimate D2E/DX2 ! ! D107 D(27,24,31,35) 179.7875 estimate D2E/DX2 ! ! D108 D(32,24,31,33) 177.8042 estimate D2E/DX2 ! ! D109 D(32,24,31,34) 58.2563 estimate D2E/DX2 ! ! D110 D(32,24,31,35) -61.3213 estimate D2E/DX2 ! ! D111 D(21,36,37,40) -178.1726 estimate D2E/DX2 ! ! D112 D(21,36,37,41) 1.1467 estimate D2E/DX2 ! ! D113 D(38,36,37,40) -0.1382 estimate D2E/DX2 ! ! D114 D(38,36,37,41) 179.181 estimate D2E/DX2 ! ! D115 D(21,36,38,39) 177.9731 estimate D2E/DX2 ! ! D116 D(37,36,38,39) -0.0018 estimate D2E/DX2 ! ! D117 D(36,37,40,39) 0.254 estimate D2E/DX2 ! ! D118 D(36,37,40,42) -179.7832 estimate D2E/DX2 ! ! D119 D(41,37,40,39) -179.046 estimate D2E/DX2 ! ! D120 D(41,37,40,42) 0.9168 estimate D2E/DX2 ! ! D121 D(36,38,39,40) 0.1442 estimate D2E/DX2 ! ! D122 D(36,38,39,52) 179.9047 estimate D2E/DX2 ! ! D123 D(38,39,40,37) -0.2494 estimate D2E/DX2 ! ! D124 D(38,39,40,42) 179.7878 estimate D2E/DX2 ! ! D125 D(52,39,40,37) -179.983 estimate D2E/DX2 ! ! D126 D(52,39,40,42) 0.0541 estimate D2E/DX2 ! ! D127 D(1,43,44,45) 178.1638 estimate D2E/DX2 ! ! D128 D(1,43,44,46) -1.1441 estimate D2E/DX2 ! ! D129 D(49,43,44,45) 0.1374 estimate D2E/DX2 ! ! D130 D(49,43,44,46) -179.1704 estimate D2E/DX2 ! ! D131 D(1,43,49,47) -177.965 estimate D2E/DX2 ! ! D132 D(44,43,49,47) 0.0017 estimate D2E/DX2 ! ! D133 D(43,44,45,47) -0.2524 estimate D2E/DX2 ! ! D134 D(43,44,45,48) 179.7799 estimate D2E/DX2 ! ! D135 D(46,44,45,47) 179.0359 estimate D2E/DX2 ! ! D136 D(46,44,45,48) -0.9318 estimate D2E/DX2 ! ! D137 D(44,45,47,49) 0.2478 estimate D2E/DX2 ! ! D138 D(44,45,47,50) 179.9755 estimate D2E/DX2 ! ! D139 D(48,45,47,49) -179.7845 estimate D2E/DX2 ! ! D140 D(48,45,47,50) -0.0568 estimate D2E/DX2 ! ! D141 D(45,47,49,43) -0.1432 estimate D2E/DX2 ! ! D142 D(50,47,49,43) -179.8983 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 305 maximum allowed number of steps= 312. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662563 0.426885 -0.134058 2 6 0 -0.308234 0.665084 0.117143 3 6 0 0.425741 -0.542700 -0.034577 4 7 0 -1.779963 -0.931641 -0.431839 5 8 0 -0.381882 -2.783429 -0.656580 6 6 0 -2.951753 -1.755220 -0.732380 7 6 0 -3.432144 -2.628118 0.447263 8 1 0 -2.654381 -2.413707 -1.554128 9 1 0 -3.758422 -1.121107 -1.101835 10 6 0 -4.569984 -3.538982 -0.036027 11 1 0 -5.442322 -2.951790 -0.352445 12 1 0 -4.897349 -4.209838 0.766034 13 1 0 -4.256425 -4.159917 -0.883560 14 6 0 -3.853944 -1.810555 1.674337 15 1 0 -2.582531 -3.262736 0.727257 16 1 0 -4.728273 -1.184490 1.458504 17 1 0 -3.048253 -1.155329 2.023017 18 1 0 -4.119037 -2.476966 2.503365 19 6 0 0.622092 1.709120 0.479672 20 7 0 1.897656 1.054344 0.512992 21 6 0 1.780224 -0.304282 0.215612 22 8 0 0.499535 2.906060 0.738040 23 6 0 3.069488 1.878036 0.812999 24 6 0 3.549117 2.750957 -0.366927 25 1 0 2.772469 2.536505 1.634891 26 1 0 3.876422 1.244008 1.182022 27 6 0 4.687093 3.662006 0.115675 28 1 0 4.373923 4.282881 0.963395 29 1 0 5.013887 4.332924 -0.686567 30 1 0 5.559706 3.074935 0.431560 31 6 0 3.970303 1.933351 -1.594173 32 1 0 2.699235 3.385411 -0.646481 33 1 0 4.844914 1.307511 -1.378865 34 1 0 4.234661 2.599703 -2.423485 35 1 0 3.164503 1.277896 -1.942196 36 6 0 2.830674 -1.297002 0.195669 37 6 0 4.167576 -1.019176 0.450333 38 16 0 2.649659 -3.006195 -0.201156 39 6 0 4.343845 -3.288903 -0.016091 40 6 0 5.015847 -2.146863 0.332493 41 1 0 4.508231 -0.019898 0.702879 42 1 0 6.086560 -2.110766 0.500040 43 6 0 -2.712947 1.419683 -0.114415 44 6 0 -2.520926 2.747351 0.245836 45 6 0 -3.691153 3.538652 0.148222 46 1 0 -1.551587 3.122896 0.558445 47 6 0 -4.780718 2.832422 -0.289334 48 1 0 -3.722234 4.594392 0.393677 49 16 0 -4.395093 1.174702 -0.585446 50 1 0 -5.790968 3.183779 -0.452927 51 6 0 -0.504457 -1.586547 -0.397980 52 1 0 4.740083 -4.283569 -0.172472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2200885 0.1132413 0.0786364 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2969.2644441752 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.50D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12040945 A.U. after 17 cycles NFock= 17 Conv=0.39D-08 -V/T= 2.0070 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.92016 -88.91574 -19.12320 -19.12098 -14.38402 Alpha occ. eigenvalues -- -14.38214 -10.28945 -10.28756 -10.26604 -10.26359 Alpha occ. eigenvalues -- -10.23706 -10.23685 -10.22807 -10.22455 -10.22402 Alpha occ. eigenvalues -- -10.22244 -10.20311 -10.20155 -10.20119 -10.19696 Alpha occ. eigenvalues -- -10.19252 -10.18908 -10.18322 -10.18266 -10.17839 Alpha occ. eigenvalues -- -10.17442 -10.17416 -10.17041 -7.98090 -7.97545 Alpha occ. eigenvalues -- -5.94505 -5.94130 -5.93970 -5.93784 -5.93574 Alpha occ. eigenvalues -- -5.93244 -1.04037 -1.03434 -0.96893 -0.95944 Alpha occ. eigenvalues -- -0.88812 -0.88617 -0.84009 -0.81116 -0.78319 Alpha occ. eigenvalues -- -0.77575 -0.76283 -0.74372 -0.74178 -0.72634 Alpha occ. eigenvalues -- -0.69765 -0.68600 -0.68263 -0.67779 -0.66460 Alpha occ. eigenvalues -- -0.60585 -0.60099 -0.58515 -0.57645 -0.57026 Alpha occ. eigenvalues -- -0.56372 -0.55900 -0.54480 -0.52548 -0.52179 Alpha occ. eigenvalues -- -0.49589 -0.48677 -0.47449 -0.46936 -0.46087 Alpha occ. eigenvalues -- -0.45924 -0.45152 -0.44590 -0.43754 -0.42740 Alpha occ. eigenvalues -- -0.42233 -0.42166 -0.41750 -0.41024 -0.40336 Alpha occ. eigenvalues -- -0.40098 -0.39747 -0.39542 -0.39346 -0.38941 Alpha occ. eigenvalues -- -0.38674 -0.38374 -0.38067 -0.37611 -0.37506 Alpha occ. eigenvalues -- -0.36742 -0.35203 -0.35020 -0.34528 -0.34337 Alpha occ. eigenvalues -- -0.33942 -0.33690 -0.33237 -0.32715 -0.32068 Alpha occ. eigenvalues -- -0.31796 -0.26575 -0.26117 -0.25832 -0.25310 Alpha occ. eigenvalues -- -0.25105 -0.24824 -0.24093 -0.18178 Alpha virt. eigenvalues -- -0.09129 -0.03779 0.00142 0.02157 0.02550 Alpha virt. eigenvalues -- 0.02983 0.05705 0.06678 0.07591 0.07912 Alpha virt. eigenvalues -- 0.08884 0.09499 0.10179 0.10686 0.12303 Alpha virt. eigenvalues -- 0.12395 0.13218 0.13947 0.14066 0.14715 Alpha virt. eigenvalues -- 0.15008 0.15090 0.15143 0.15373 0.16049 Alpha virt. eigenvalues -- 0.16600 0.16639 0.17323 0.17585 0.17803 Alpha virt. eigenvalues -- 0.18082 0.18649 0.18817 0.19784 0.20104 Alpha virt. eigenvalues -- 0.20693 0.21368 0.21710 0.22585 0.23075 Alpha virt. eigenvalues -- 0.23156 0.23472 0.23530 0.24037 0.25202 Alpha virt. eigenvalues -- 0.25893 0.25927 0.26329 0.27723 0.28882 Alpha virt. eigenvalues -- 0.29819 0.30032 0.31809 0.32183 0.32659 Alpha virt. eigenvalues -- 0.34570 0.35206 0.35707 0.36536 0.37854 Alpha virt. eigenvalues -- 0.38686 0.39412 0.40976 0.41858 0.43649 Alpha virt. eigenvalues -- 0.44100 0.44986 0.45576 0.46748 0.47669 Alpha virt. eigenvalues -- 0.48513 0.48886 0.49612 0.50395 0.50708 Alpha virt. eigenvalues -- 0.51258 0.51636 0.52382 0.52833 0.53310 Alpha virt. eigenvalues -- 0.54173 0.54211 0.55476 0.55923 0.56028 Alpha virt. eigenvalues -- 0.56774 0.57401 0.57931 0.58733 0.59319 Alpha virt. eigenvalues -- 0.59805 0.60289 0.60600 0.61112 0.62087 Alpha virt. eigenvalues -- 0.62743 0.63652 0.64135 0.64228 0.65017 Alpha virt. eigenvalues -- 0.65202 0.66601 0.67606 0.67813 0.68716 Alpha virt. eigenvalues -- 0.69773 0.70318 0.70631 0.71159 0.72151 Alpha virt. eigenvalues -- 0.72509 0.72695 0.73205 0.73431 0.73864 Alpha virt. eigenvalues -- 0.75757 0.77492 0.78018 0.78137 0.79630 Alpha virt. eigenvalues -- 0.80144 0.80614 0.81354 0.81431 0.81943 Alpha virt. eigenvalues -- 0.82947 0.83339 0.83922 0.84163 0.85045 Alpha virt. eigenvalues -- 0.85672 0.86053 0.86332 0.86690 0.86939 Alpha virt. eigenvalues -- 0.87723 0.88163 0.89090 0.89878 0.90185 Alpha virt. eigenvalues -- 0.90784 0.90997 0.91306 0.91715 0.91959 Alpha virt. eigenvalues -- 0.92855 0.93142 0.93821 0.94121 0.94682 Alpha virt. eigenvalues -- 0.95023 0.95815 0.96344 0.97117 0.97786 Alpha virt. eigenvalues -- 0.98193 0.98424 0.98648 0.99532 0.99823 Alpha virt. eigenvalues -- 1.00951 1.01554 1.01905 1.02615 1.03165 Alpha virt. eigenvalues -- 1.04091 1.04267 1.04885 1.06275 1.06362 Alpha virt. eigenvalues -- 1.07978 1.08638 1.09168 1.10289 1.10767 Alpha virt. eigenvalues -- 1.11542 1.13604 1.14875 1.16529 1.16742 Alpha virt. eigenvalues -- 1.19326 1.23975 1.24888 1.25608 1.26684 Alpha virt. eigenvalues -- 1.27415 1.28039 1.29137 1.30039 1.30857 Alpha virt. eigenvalues -- 1.31377 1.32867 1.35727 1.36186 1.36827 Alpha virt. eigenvalues -- 1.37015 1.38347 1.38581 1.39312 1.40215 Alpha virt. eigenvalues -- 1.41456 1.44471 1.44579 1.45437 1.46132 Alpha virt. eigenvalues -- 1.47947 1.49217 1.50957 1.51130 1.52304 Alpha virt. eigenvalues -- 1.53456 1.55544 1.56130 1.57041 1.57180 Alpha virt. eigenvalues -- 1.61109 1.62628 1.63980 1.65436 1.66313 Alpha virt. eigenvalues -- 1.68519 1.70652 1.70748 1.73629 1.74537 Alpha virt. eigenvalues -- 1.74980 1.76753 1.77496 1.78120 1.78364 Alpha virt. eigenvalues -- 1.79523 1.79973 1.80576 1.81428 1.82711 Alpha virt. eigenvalues -- 1.83256 1.83586 1.85015 1.86110 1.86914 Alpha virt. eigenvalues -- 1.87947 1.88980 1.89125 1.91045 1.91666 Alpha virt. eigenvalues -- 1.92149 1.92618 1.94751 1.95173 1.96432 Alpha virt. eigenvalues -- 1.96629 1.97963 1.98240 1.99051 1.99983 Alpha virt. eigenvalues -- 2.00816 2.00951 2.01704 2.01976 2.03295 Alpha virt. eigenvalues -- 2.05264 2.05660 2.06217 2.07743 2.10337 Alpha virt. eigenvalues -- 2.10568 2.11081 2.12120 2.12853 2.14504 Alpha virt. eigenvalues -- 2.15861 2.17233 2.17727 2.18467 2.20432 Alpha virt. eigenvalues -- 2.22042 2.22343 2.23461 2.23975 2.24778 Alpha virt. eigenvalues -- 2.24908 2.25094 2.25286 2.25844 2.26387 Alpha virt. eigenvalues -- 2.26788 2.28931 2.30463 2.30940 2.32799 Alpha virt. eigenvalues -- 2.32951 2.35461 2.37392 2.38805 2.40422 Alpha virt. eigenvalues -- 2.40935 2.42520 2.45148 2.45397 2.46372 Alpha virt. eigenvalues -- 2.47654 2.48827 2.49089 2.50241 2.52524 Alpha virt. eigenvalues -- 2.55217 2.55349 2.57359 2.58443 2.60253 Alpha virt. eigenvalues -- 2.61930 2.62855 2.63976 2.64755 2.67958 Alpha virt. eigenvalues -- 2.68801 2.71144 2.71970 2.73405 2.74730 Alpha virt. eigenvalues -- 2.77725 2.78150 2.79180 2.80065 2.80791 Alpha virt. eigenvalues -- 2.87020 2.89415 2.95181 2.96467 2.97314 Alpha virt. eigenvalues -- 2.99006 3.00526 3.05629 3.10099 3.13382 Alpha virt. eigenvalues -- 3.23870 3.25369 3.31697 3.44757 3.94548 Alpha virt. eigenvalues -- 3.95562 4.05061 4.06944 4.09129 4.10604 Alpha virt. eigenvalues -- 4.11247 4.11749 4.12244 4.14466 4.20901 Alpha virt. eigenvalues -- 4.23647 4.24580 4.29081 4.29449 4.29764 Alpha virt. eigenvalues -- 4.30886 4.40536 4.41513 4.42853 4.44918 Alpha virt. eigenvalues -- 4.54037 4.59577 4.62025 4.65011 4.70773 Alpha virt. eigenvalues -- 4.88464 4.96755 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.358397 2 C -0.057508 3 C -0.082580 4 N -0.603042 5 O -0.532142 6 C -0.159957 7 C -0.079933 8 H 0.178385 9 H 0.165706 10 C -0.450481 11 H 0.138926 12 H 0.147914 13 H 0.149392 14 C -0.456218 15 H 0.161827 16 H 0.148932 17 H 0.153246 18 H 0.144676 19 C 0.562844 20 N -0.608998 21 C 0.368376 22 O -0.543793 23 C -0.150373 24 C -0.081932 25 H 0.175539 26 H 0.156758 27 C -0.449315 28 H 0.150552 29 H 0.149624 30 H 0.134263 31 C -0.452844 32 H 0.162232 33 H 0.138657 34 H 0.146345 35 H 0.157521 36 C -0.191879 37 C -0.104611 38 S 0.345226 39 C -0.351017 40 C -0.107120 41 H 0.137152 42 H 0.144808 43 C -0.204610 44 C -0.127631 45 C -0.108857 46 H 0.222021 47 C -0.345248 48 H 0.153569 49 S 0.273664 50 H 0.180809 51 C 0.561216 52 H 0.181513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358397 2 C -0.057508 3 C -0.082580 4 N -0.603042 5 O -0.532142 6 C 0.184134 7 C 0.081894 10 C -0.014249 14 C -0.009365 19 C 0.562844 20 N -0.608998 21 C 0.368376 22 O -0.543793 23 C 0.181923 24 C 0.080301 27 C -0.014875 31 C -0.010322 36 C -0.191879 37 C 0.032540 38 S 0.345226 39 C -0.169504 40 C 0.037688 43 C -0.204610 44 C 0.094391 45 C 0.044712 47 C -0.164439 49 S 0.273664 51 C 0.561216 Electronic spatial extent (au): = 13355.9663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5202 Y= 0.7567 Z= 0.1999 Tot= 0.9397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.4102 YY= -177.6555 ZZ= -181.7625 XY= -7.5584 XZ= 3.2995 YZ= -2.7325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 24.1992 YY= -10.0461 ZZ= -14.1531 XY= -7.5584 XZ= 3.2995 YZ= -2.7325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9053 YYY= -0.7000 ZZZ= -1.2067 XYY= -3.1061 XXY= 7.4967 XXZ= 0.2455 XZZ= -1.0027 YZZ= -0.7968 YYZ= -1.2332 XYZ= 2.4803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10806.4695 YYYY= -5619.4203 ZZZZ= -678.0726 XXXY= -395.6705 XXXZ= 139.1481 YYYX= -277.7612 YYYZ= -0.9804 ZZZX= 0.9242 ZZZY= 18.5031 XXYY= -2515.7165 XXZZ= -2133.7751 YYZZ= -1099.1931 XXYZ= -7.9744 YYXZ= -41.2347 ZZXY= 66.1292 N-N= 2.969264444175D+03 E-N=-1.041362718289D+04 KE= 1.895886539946D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245370 -0.000629034 -0.000254613 2 6 -0.000107693 0.000070664 0.000219593 3 6 0.001672148 0.004872315 0.002058918 4 7 -0.001527588 0.001654365 0.000038640 5 8 0.002513377 0.004591848 0.001890720 6 6 0.000056482 0.000003783 0.000035886 7 6 0.000060488 -0.000025925 0.000039276 8 1 0.000096741 -0.000017551 0.000028986 9 1 -0.000035382 0.000028648 -0.000028849 10 6 0.000002078 -0.000005247 -0.000003048 11 1 -0.000027415 0.000020425 -0.000015307 12 1 0.000000675 -0.000002288 0.000002458 13 1 0.000015968 0.000009444 0.000025702 14 6 -0.000018191 -0.000045250 -0.000047352 15 1 0.000005791 0.000024611 -0.000045078 16 1 -0.000026031 0.000019535 0.000005106 17 1 0.000013525 -0.000012461 0.000011505 18 1 0.000002846 0.000011109 0.000012229 19 6 -0.000769663 -0.000703669 -0.000221978 20 7 0.004048525 -0.000321214 0.000358494 21 6 -0.016206214 -0.017012722 -0.005208729 22 8 0.000344898 0.000234977 0.000039446 23 6 -0.000835520 0.003644659 0.002297455 24 6 -0.000035022 0.000223883 0.000224662 25 1 -0.000344622 0.000562470 -0.000427140 26 1 -0.005773947 0.008669487 0.002524458 27 6 -0.000360264 0.000201930 -0.000149538 28 1 0.000055927 -0.000063115 -0.000008421 29 1 0.000109507 -0.000064297 0.000049789 30 1 0.000281171 0.000012853 0.000085228 31 6 -0.000355393 0.000127130 -0.000226825 32 1 0.000043305 -0.000088845 -0.000011034 33 1 0.000198495 -0.000099335 -0.000509541 34 1 0.000192081 -0.000081079 0.000116048 35 1 0.000280796 0.000003544 0.000118402 36 6 0.013341152 0.014872333 0.002356287 37 6 0.004456694 -0.006728006 -0.000898235 38 16 -0.008022144 0.001713862 -0.000976844 39 6 -0.003397853 0.004192226 0.001040668 40 6 0.004906491 0.001509487 0.001344304 41 1 0.004282724 -0.015127348 -0.004264700 42 1 0.000446787 -0.000039996 -0.000086073 43 6 -0.000107236 0.000019281 -0.000016563 44 6 -0.000042791 0.000041285 -0.000003004 45 6 0.000100080 0.000079524 0.000037624 46 1 0.000017195 -0.000010862 0.000011306 47 6 0.000068894 -0.000196156 -0.000033194 48 1 0.000003292 0.000000748 -0.000002940 49 16 -0.000043938 0.000042280 0.000003837 50 1 -0.000002356 0.000009048 -0.000002205 51 6 0.000652898 -0.006298819 -0.001677470 52 1 0.000013604 0.000105465 0.000141652 ------------------------------------------------------------------- Cartesian Forces: Max 0.017012722 RMS 0.003307213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049300622 RMS 0.005551806 Search for a local minimum. Step number 1 out of a maximum of 305 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 0.00296 0.00296 0.00321 Eigenvalues --- 0.00321 0.00852 0.00853 0.01241 0.01259 Eigenvalues --- 0.01382 0.01388 0.01487 0.01487 0.01505 Eigenvalues --- 0.01552 0.01553 0.01560 0.01638 0.01638 Eigenvalues --- 0.01685 0.01754 0.01797 0.01822 0.01989 Eigenvalues --- 0.02020 0.02020 0.02099 0.02099 0.02116 Eigenvalues --- 0.02116 0.02263 0.02263 0.03389 0.03389 Eigenvalues --- 0.03913 0.03913 0.04555 0.04555 0.05013 Eigenvalues --- 0.05014 0.05342 0.05342 0.05371 0.05371 Eigenvalues --- 0.05395 0.05395 0.05492 0.05492 0.05539 Eigenvalues --- 0.05540 0.09724 0.09725 0.13037 0.13037 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16517 0.16518 Eigenvalues --- 0.17251 0.17252 0.22000 0.22000 0.22127 Eigenvalues --- 0.22127 0.23771 0.23771 0.24982 0.24982 Eigenvalues --- 0.24985 0.24986 0.24990 0.24991 0.24996 Eigenvalues --- 0.24997 0.24998 0.24998 0.24999 0.24999 Eigenvalues --- 0.28158 0.28158 0.28687 0.28689 0.28917 Eigenvalues --- 0.28917 0.29090 0.29091 0.31946 0.31946 Eigenvalues --- 0.33890 0.33890 0.34037 0.34038 0.34038 Eigenvalues --- 0.34038 0.34078 0.34078 0.34105 0.34105 Eigenvalues --- 0.34164 0.34164 0.34188 0.34189 0.34330 Eigenvalues --- 0.34330 0.34748 0.34749 0.35334 0.35334 Eigenvalues --- 0.35474 0.35475 0.35475 0.35748 0.35749 Eigenvalues --- 0.36535 0.36537 0.36866 0.37411 0.38847 Eigenvalues --- 0.38847 0.38890 0.40812 0.41734 0.41735 Eigenvalues --- 0.44096 0.44407 0.45141 0.45193 0.45194 Eigenvalues --- 0.45516 0.49467 0.49468 0.90826 0.90829 RFO step: Lambda=-3.26403817D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.16564245 RMS(Int)= 0.00921280 Iteration 2 RMS(Cart)= 0.07678563 RMS(Int)= 0.00142652 Iteration 3 RMS(Cart)= 0.00255690 RMS(Int)= 0.00007165 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00007165 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64160 0.00080 0.00000 0.00122 0.00122 2.64282 R2 2.63754 -0.00049 0.00000 -0.00038 -0.00038 2.63716 R3 2.73152 -0.00001 0.00000 -0.00001 -0.00001 2.73150 R4 2.68612 -0.00407 0.00000 -0.01088 -0.01086 2.67526 R5 2.72995 -0.00446 0.00000 -0.01113 -0.01114 2.71880 R6 2.64161 -0.00252 0.00000 -0.00452 -0.00449 2.63712 R7 2.72995 -0.00116 0.00000 -0.00269 -0.00269 2.72726 R8 2.76553 -0.00013 0.00000 -0.00030 -0.00030 2.76522 R9 2.71027 0.00128 0.00000 0.00332 0.00332 2.71359 R10 2.32553 -0.00468 0.00000 -0.00450 -0.00450 2.32103 R11 2.91795 -0.00001 0.00000 -0.00002 -0.00002 2.91793 R12 2.06777 0.00001 0.00000 0.00003 0.00003 2.06780 R13 2.06085 0.00005 0.00000 0.00012 0.00012 2.06097 R14 2.90177 -0.00001 0.00000 -0.00003 -0.00003 2.90174 R15 2.89815 -0.00002 0.00000 -0.00005 -0.00005 2.89810 R16 2.07266 -0.00002 0.00000 -0.00005 -0.00005 2.07261 R17 2.07516 0.00004 0.00000 0.00009 0.00009 2.07525 R18 2.07054 0.00000 0.00000 0.00001 0.00001 2.07055 R19 2.07198 -0.00002 0.00000 -0.00006 -0.00006 2.07193 R20 2.07267 0.00003 0.00000 0.00008 0.00008 2.07275 R21 2.07012 0.00001 0.00000 0.00002 0.00002 2.07014 R22 2.07153 0.00000 0.00000 0.00000 0.00000 2.07153 R23 2.71023 0.00223 0.00000 0.00596 0.00592 2.71615 R24 2.32555 0.00021 0.00000 0.00020 0.00020 2.32575 R25 2.63757 0.01805 0.00000 0.03493 0.03493 2.67249 R26 2.76550 0.00265 0.00000 0.00602 0.00602 2.77152 R27 2.73151 0.01118 0.00000 0.02401 0.02401 2.75552 R28 2.91794 0.00047 0.00000 0.00135 0.00135 2.91929 R29 2.06777 0.00009 0.00000 0.00022 0.00022 2.06799 R30 2.06085 -0.00863 0.00000 -0.02054 -0.02054 2.04031 R31 2.90176 0.00011 0.00000 0.00030 0.00030 2.90206 R32 2.89813 0.00052 0.00000 0.00145 0.00145 2.89959 R33 2.07266 -0.00008 0.00000 -0.00020 -0.00020 2.07246 R34 2.07198 -0.00006 0.00000 -0.00014 -0.00014 2.07184 R35 2.07054 -0.00004 0.00000 -0.00010 -0.00010 2.07043 R36 2.07516 0.00024 0.00000 0.00058 0.00058 2.07574 R37 2.07266 0.00013 0.00000 0.00031 0.00031 2.07297 R38 2.07153 -0.00009 0.00000 -0.00022 -0.00022 2.07131 R39 2.07014 -0.00025 0.00000 -0.00060 -0.00060 2.06954 R40 2.62485 0.00907 0.00000 0.01685 0.01685 2.64170 R41 3.33341 -0.00087 0.00000 -0.00176 -0.00175 3.33167 R42 2.67590 -0.00180 0.00000 -0.00343 -0.00344 2.67246 R43 2.05136 -0.01341 0.00000 -0.03143 -0.03143 2.01993 R44 3.26460 -0.00240 0.00000 -0.00680 -0.00680 3.25780 R45 2.58924 -0.00270 0.00000 -0.00509 -0.00510 2.58414 R46 2.04477 -0.00012 0.00000 -0.00027 -0.00027 2.04450 R47 2.04911 0.00043 0.00000 0.00100 0.00100 2.05012 R48 2.62485 0.00001 0.00000 0.00001 0.00001 2.62487 R49 3.33337 -0.00003 0.00000 -0.00008 -0.00008 3.33329 R50 2.67589 -0.00009 0.00000 -0.00018 -0.00018 2.67571 R51 2.05136 0.00001 0.00000 0.00003 0.00003 2.05139 R52 2.58925 0.00008 0.00000 0.00013 0.00013 2.58938 R53 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R54 3.26459 -0.00009 0.00000 -0.00022 -0.00022 3.26437 R55 2.04477 0.00001 0.00000 0.00001 0.00001 2.04478 A1 1.86053 -0.00027 0.00000 -0.00133 -0.00134 1.85919 A2 2.19514 0.00010 0.00000 0.00055 0.00055 2.19569 A3 2.22725 0.00017 0.00000 0.00078 0.00078 2.22803 A4 1.91379 0.00075 0.00000 0.00289 0.00290 1.91669 A5 2.48516 0.00109 0.00000 0.00756 0.00759 2.49275 A6 1.88423 -0.00184 0.00000 -0.01045 -0.01049 1.87374 A7 1.91379 0.00860 0.00000 0.02543 0.02543 1.93922 A8 1.88423 0.00047 0.00000 0.00083 0.00082 1.88505 A9 2.48516 -0.00907 0.00000 -0.02628 -0.02629 2.45887 A10 2.29019 0.00079 0.00000 0.00211 0.00211 2.29230 A11 1.94402 -0.00118 0.00000 -0.00294 -0.00294 1.94108 A12 2.04876 0.00039 0.00000 0.00083 0.00083 2.04959 A13 1.99364 -0.00002 0.00000 -0.00010 -0.00010 1.99353 A14 1.84969 -0.00005 0.00000 -0.00054 -0.00054 1.84914 A15 1.91199 0.00003 0.00000 0.00025 0.00025 1.91224 A16 1.89450 0.00001 0.00000 -0.00009 -0.00009 1.89441 A17 1.93627 0.00001 0.00000 0.00023 0.00023 1.93650 A18 1.87184 0.00002 0.00000 0.00024 0.00024 1.87208 A19 1.90225 0.00001 0.00000 0.00000 0.00000 1.90226 A20 1.97736 0.00002 0.00000 0.00009 0.00009 1.97745 A21 1.85576 -0.00002 0.00000 -0.00017 -0.00017 1.85558 A22 1.94361 -0.00003 0.00000 -0.00011 -0.00011 1.94351 A23 1.88717 0.00001 0.00000 0.00006 0.00006 1.88723 A24 1.89362 0.00001 0.00000 0.00013 0.00013 1.89375 A25 1.94136 0.00001 0.00000 0.00006 0.00006 1.94141 A26 1.93285 0.00000 0.00000 -0.00001 -0.00001 1.93284 A27 1.94691 -0.00003 0.00000 -0.00015 -0.00015 1.94676 A28 1.87651 0.00000 0.00000 0.00003 0.00003 1.87655 A29 1.88312 0.00001 0.00000 0.00007 0.00007 1.88319 A30 1.88025 0.00001 0.00000 0.00000 0.00000 1.88025 A31 1.94560 0.00002 0.00000 0.00010 0.00010 1.94570 A32 1.95115 -0.00001 0.00000 -0.00007 -0.00007 1.95108 A33 1.92573 0.00002 0.00000 0.00009 0.00009 1.92582 A34 1.88337 0.00000 0.00000 0.00003 0.00003 1.88340 A35 1.87869 -0.00001 0.00000 -0.00004 -0.00004 1.87865 A36 1.87629 -0.00001 0.00000 -0.00011 -0.00011 1.87617 A37 1.82208 0.00431 0.00000 0.01297 0.01284 1.83492 A38 2.33432 -0.00175 0.00000 -0.00524 -0.00522 2.32911 A39 2.12674 -0.00256 0.00000 -0.00786 -0.00785 2.11889 A40 1.94403 -0.00409 0.00000 -0.00844 -0.00854 1.93549 A41 2.04876 -0.02291 0.00000 -0.07561 -0.07559 1.97317 A42 2.29019 0.02700 0.00000 0.08422 0.08426 2.37445 A43 1.86051 -0.00696 0.00000 -0.01913 -0.01915 1.84136 A44 2.19514 -0.02797 0.00000 -0.09110 -0.09111 2.10403 A45 2.22726 0.03494 0.00000 0.11036 0.11038 2.33764 A46 1.99354 -0.00074 0.00000 0.00050 0.00036 1.99390 A47 1.84973 -0.00101 0.00000 -0.01147 -0.01145 1.83828 A48 1.91201 0.00277 0.00000 0.02377 0.02367 1.93568 A49 1.89451 0.00037 0.00000 -0.00490 -0.00494 1.88957 A50 1.93628 0.00009 0.00000 0.00569 0.00548 1.94176 A51 1.87187 -0.00165 0.00000 -0.01616 -0.01606 1.85580 A52 1.90228 -0.00011 0.00000 -0.00004 -0.00004 1.90224 A53 1.97731 0.00049 0.00000 0.00274 0.00274 1.98005 A54 1.85573 -0.00017 0.00000 -0.00109 -0.00109 1.85464 A55 1.94365 -0.00023 0.00000 -0.00065 -0.00065 1.94300 A56 1.88720 0.00011 0.00000 -0.00020 -0.00020 1.88700 A57 1.89360 -0.00011 0.00000 -0.00091 -0.00091 1.89270 A58 1.94689 -0.00001 0.00000 -0.00001 -0.00001 1.94687 A59 1.93287 0.00007 0.00000 0.00037 0.00037 1.93324 A60 1.94133 0.00021 0.00000 0.00092 0.00092 1.94225 A61 1.88025 -0.00001 0.00000 0.00007 0.00007 1.88033 A62 1.88314 -0.00011 0.00000 -0.00057 -0.00057 1.88258 A63 1.87651 -0.00017 0.00000 -0.00086 -0.00086 1.87565 A64 1.94562 0.00068 0.00000 0.00315 0.00315 1.94877 A65 1.92576 -0.00010 0.00000 -0.00066 -0.00066 1.92509 A66 1.95109 0.00002 0.00000 0.00030 0.00030 1.95139 A67 1.87870 -0.00039 0.00000 -0.00226 -0.00226 1.87644 A68 1.88338 -0.00031 0.00000 -0.00111 -0.00112 1.88226 A69 1.87628 0.00007 0.00000 0.00040 0.00040 1.87668 A70 2.16466 0.04930 0.00000 0.15700 0.15701 2.32166 A71 2.20681 -0.04348 0.00000 -0.14017 -0.14017 2.06664 A72 1.91115 -0.00582 0.00000 -0.01680 -0.01679 1.89436 A73 1.98453 0.00340 0.00000 0.01345 0.01342 1.99795 A74 2.12801 0.00766 0.00000 0.03722 0.03722 2.16523 A75 2.17058 -0.01107 0.00000 -0.05072 -0.05071 2.11987 A76 1.60463 0.00243 0.00000 0.00708 0.00708 1.61171 A77 1.95178 0.00241 0.00000 0.00617 0.00613 1.95791 A78 2.08756 -0.00113 0.00000 -0.00271 -0.00271 2.08486 A79 2.24384 -0.00128 0.00000 -0.00343 -0.00342 2.24042 A80 1.97268 -0.00241 0.00000 -0.00989 -0.00992 1.96275 A81 2.15574 0.00129 0.00000 0.00532 0.00534 2.16108 A82 2.15477 0.00113 0.00000 0.00457 0.00458 2.15935 A83 2.16467 -0.00009 0.00000 -0.00030 -0.00030 2.16437 A84 2.20677 0.00002 0.00000 0.00007 0.00007 2.20685 A85 1.91117 0.00007 0.00000 0.00022 0.00022 1.91138 A86 1.98451 -0.00002 0.00000 -0.00005 -0.00005 1.98446 A87 2.12800 -0.00001 0.00000 -0.00004 -0.00004 2.12795 A88 2.17061 0.00002 0.00000 0.00010 0.00010 2.17070 A89 1.97268 -0.00006 0.00000 -0.00023 -0.00023 1.97245 A90 2.15575 0.00003 0.00000 0.00010 0.00010 2.15586 A91 2.15475 0.00003 0.00000 0.00012 0.00012 2.15488 A92 1.95177 0.00009 0.00000 0.00032 0.00032 1.95209 A93 2.24382 -0.00005 0.00000 -0.00019 -0.00019 2.24363 A94 2.08758 -0.00004 0.00000 -0.00013 -0.00013 2.08745 A95 1.60463 -0.00008 0.00000 -0.00025 -0.00025 1.60438 A96 1.82207 0.00024 0.00000 0.00054 0.00055 1.82262 A97 2.33434 -0.00358 0.00000 -0.01135 -0.01136 2.32299 A98 2.12673 0.00335 0.00000 0.01082 0.01082 2.13755 D1 0.00873 -0.00006 0.00000 -0.00003 -0.00001 0.00873 D2 -3.13242 -0.00002 0.00000 -0.00018 -0.00022 -3.13264 D3 -3.10934 -0.00002 0.00000 0.00031 0.00033 -3.10901 D4 0.03269 0.00002 0.00000 0.00016 0.00012 0.03281 D5 3.10268 0.00002 0.00000 -0.00019 -0.00021 3.10247 D6 -0.01548 0.00000 0.00000 -0.00033 -0.00034 -0.01582 D7 -0.06300 -0.00002 0.00000 -0.00055 -0.00056 -0.06356 D8 3.10202 -0.00004 0.00000 -0.00068 -0.00069 3.10134 D9 -0.07526 -0.00001 0.00000 0.00000 0.00000 -0.07526 D10 3.02597 -0.00003 0.00000 -0.00038 -0.00038 3.02559 D11 3.09479 0.00004 0.00000 0.00044 0.00044 3.09522 D12 -0.08717 0.00002 0.00000 0.00005 0.00005 -0.08712 D13 3.14080 -0.00033 0.00000 -0.00614 -0.00636 3.13444 D14 0.00094 0.00011 0.00000 0.00042 0.00039 0.00133 D15 -0.00108 -0.00035 0.00000 -0.00604 -0.00622 -0.00730 D16 -3.14094 0.00009 0.00000 0.00053 0.00053 -3.14040 D17 -3.13214 -0.00037 0.00000 -0.00754 -0.00761 -3.13975 D18 0.01978 0.00052 0.00000 0.00764 0.00755 0.02733 D19 0.00989 -0.00034 0.00000 -0.00769 -0.00783 0.00207 D20 -3.12137 0.00055 0.00000 0.00748 0.00733 -3.11404 D21 -0.00855 0.00100 0.00000 0.01783 0.01793 0.00938 D22 3.10934 0.00199 0.00000 0.02545 0.02510 3.13444 D23 3.13034 0.00034 0.00000 0.00769 0.00784 3.13818 D24 -0.03495 0.00133 0.00000 0.01531 0.01500 -0.01995 D25 -0.00985 -0.00011 0.00000 -0.00062 -0.00059 -0.01045 D26 3.12150 0.00003 0.00000 0.00124 0.00127 3.12277 D27 3.13441 0.00053 0.00000 0.00939 0.00928 -3.13949 D28 -0.01742 0.00068 0.00000 0.01125 0.01115 -0.00627 D29 -1.78084 -0.00001 0.00000 -0.00015 -0.00014 -1.78098 D30 2.41753 0.00002 0.00000 0.00039 0.00040 2.41793 D31 0.40337 0.00002 0.00000 0.00028 0.00028 0.40365 D32 1.33618 -0.00001 0.00000 -0.00004 -0.00005 1.33613 D33 -0.74863 0.00003 0.00000 0.00050 0.00049 -0.74814 D34 -2.76279 0.00002 0.00000 0.00038 0.00038 -2.76241 D35 0.01577 0.00007 0.00000 0.00060 0.00058 0.01635 D36 -3.11712 0.00000 0.00000 -0.00083 -0.00088 -3.11800 D37 -3.10597 0.00005 0.00000 0.00045 0.00045 -3.10553 D38 0.04433 -0.00003 0.00000 -0.00098 -0.00102 0.04331 D39 -3.04460 0.00003 0.00000 0.00040 0.00040 -3.04419 D40 1.06424 0.00005 0.00000 0.00048 0.00048 1.06472 D41 -1.01411 0.00003 0.00000 0.00039 0.00039 -1.01372 D42 -0.98521 -0.00004 0.00000 -0.00040 -0.00040 -0.98561 D43 3.12363 -0.00003 0.00000 -0.00033 -0.00033 3.12330 D44 1.04528 -0.00004 0.00000 -0.00042 -0.00042 1.04486 D45 1.06727 0.00000 0.00000 -0.00004 -0.00004 1.06723 D46 -1.10708 0.00001 0.00000 0.00004 0.00004 -1.10704 D47 3.09776 0.00000 0.00000 -0.00005 -0.00005 3.09771 D48 -1.10848 0.00000 0.00000 0.00005 0.00005 -1.10843 D49 3.08903 -0.00001 0.00000 -0.00002 -0.00002 3.08901 D50 0.99499 0.00000 0.00000 0.00008 0.00008 0.99507 D51 1.08556 0.00001 0.00000 0.00009 0.00009 1.08565 D52 -1.00011 0.00000 0.00000 0.00002 0.00002 -1.00009 D53 -3.09416 0.00001 0.00000 0.00012 0.00012 -3.09403 D54 -3.11879 0.00001 0.00000 0.00022 0.00022 -3.11856 D55 1.07873 0.00001 0.00000 0.00015 0.00015 1.07888 D56 -1.01531 0.00002 0.00000 0.00025 0.00025 -1.01506 D57 1.12338 0.00000 0.00000 -0.00004 -0.00004 1.12335 D58 -0.98629 0.00000 0.00000 -0.00010 -0.00010 -0.98639 D59 -3.07334 0.00001 0.00000 0.00003 0.00003 -3.07331 D60 -1.02837 0.00000 0.00000 -0.00003 -0.00003 -1.02840 D61 -3.13805 -0.00001 0.00000 -0.00008 -0.00008 -3.13813 D62 1.05809 0.00001 0.00000 0.00004 0.00004 1.05813 D63 -3.10337 -0.00001 0.00000 -0.00012 -0.00012 -3.10349 D64 1.07014 -0.00001 0.00000 -0.00018 -0.00018 1.06997 D65 -1.01690 0.00000 0.00000 -0.00005 -0.00005 -1.01696 D66 -0.01569 0.00103 0.00000 0.01931 0.01941 0.00372 D67 3.10630 0.00188 0.00000 0.02814 0.02772 3.13402 D68 3.11712 0.00027 0.00000 0.00640 0.00652 3.12364 D69 -0.04408 0.00112 0.00000 0.01523 0.01482 -0.02925 D70 0.01532 -0.00134 0.00000 -0.02355 -0.02334 -0.00802 D71 -3.10199 -0.00121 0.00000 -0.02769 -0.02784 -3.12983 D72 -3.10314 -0.00153 0.00000 -0.03136 -0.03150 -3.13464 D73 0.06273 -0.00140 0.00000 -0.03551 -0.03600 0.02673 D74 -1.33612 -0.00127 0.00000 -0.03200 -0.03194 -1.36805 D75 0.74867 -0.00194 0.00000 -0.04558 -0.04552 0.70316 D76 2.76290 -0.00305 0.00000 -0.05896 -0.05907 2.70383 D77 1.78121 -0.00083 0.00000 -0.02293 -0.02288 1.75833 D78 -2.41718 -0.00149 0.00000 -0.03651 -0.03646 -2.45364 D79 -0.40296 -0.00261 0.00000 -0.04989 -0.05001 -0.45297 D80 3.14159 -0.00203 0.00000 -0.03944 -0.03953 3.10206 D81 0.04020 -0.00219 0.00000 -0.04057 -0.04040 -0.00020 D82 -0.02868 -0.00167 0.00000 -0.03282 -0.03299 -0.06167 D83 -3.13007 -0.00183 0.00000 -0.03395 -0.03386 3.11926 D84 3.04460 -0.00159 0.00000 -0.01945 -0.01945 3.02515 D85 -1.06421 -0.00161 0.00000 -0.01836 -0.01836 -1.08257 D86 1.01408 -0.00157 0.00000 -0.01862 -0.01862 0.99545 D87 0.98521 -0.00011 0.00000 -0.00194 -0.00194 0.98326 D88 -3.12360 -0.00013 0.00000 -0.00085 -0.00085 -3.12445 D89 -1.04532 -0.00009 0.00000 -0.00111 -0.00111 -1.04643 D90 -1.06731 0.00162 0.00000 0.01741 0.01741 -1.04990 D91 1.10707 0.00160 0.00000 0.01850 0.01850 1.12557 D92 -3.09783 0.00164 0.00000 0.01824 0.01824 -3.07959 D93 -0.99492 0.00020 0.00000 0.00149 0.00149 -0.99343 D94 -3.08897 0.00017 0.00000 0.00116 0.00116 -3.08781 D95 1.10855 0.00019 0.00000 0.00139 0.00139 1.10994 D96 3.09424 -0.00019 0.00000 -0.00155 -0.00155 3.09270 D97 1.00019 -0.00022 0.00000 -0.00188 -0.00188 0.99832 D98 -1.08547 -0.00020 0.00000 -0.00165 -0.00165 -1.08711 D99 1.01538 0.00001 0.00000 0.00007 0.00007 1.01545 D100 -1.07867 -0.00002 0.00000 -0.00026 -0.00026 -1.07893 D101 3.11885 0.00000 0.00000 -0.00003 -0.00003 3.11883 D102 -1.12356 -0.00011 0.00000 -0.00206 -0.00207 -1.12562 D103 3.07312 0.00001 0.00000 -0.00083 -0.00083 3.07229 D104 0.98610 -0.00002 0.00000 -0.00108 -0.00108 0.98502 D105 1.02823 -0.00006 0.00000 -0.00056 -0.00056 1.02767 D106 -1.05828 0.00006 0.00000 0.00068 0.00068 -1.05760 D107 3.13788 0.00004 0.00000 0.00043 0.00043 3.13831 D108 3.10327 -0.00013 0.00000 -0.00176 -0.00176 3.10151 D109 1.01676 -0.00001 0.00000 -0.00052 -0.00052 1.01624 D110 -1.07026 -0.00004 0.00000 -0.00077 -0.00077 -1.07103 D111 -3.10970 0.00033 0.00000 -0.00784 -0.00796 -3.11765 D112 0.02001 -0.00024 0.00000 -0.01315 -0.01338 0.00663 D113 -0.00241 -0.00057 0.00000 -0.01022 -0.01014 -0.01255 D114 3.12730 -0.00113 0.00000 -0.01553 -0.01556 3.11173 D115 3.10622 0.00193 0.00000 0.01600 0.01592 3.12213 D116 -0.00003 0.00054 0.00000 0.01105 0.01090 0.01087 D117 0.00443 0.00029 0.00000 0.00345 0.00346 0.00789 D118 -3.13781 -0.00002 0.00000 0.00084 0.00089 -3.13692 D119 -3.12494 0.00072 0.00000 0.00820 0.00805 -3.11689 D120 0.01600 0.00042 0.00000 0.00560 0.00548 0.02148 D121 0.00252 -0.00038 0.00000 -0.00938 -0.00942 -0.00690 D122 3.13993 -0.00014 0.00000 -0.00359 -0.00363 3.13630 D123 -0.00435 0.00014 0.00000 0.00528 0.00526 0.00091 D124 3.13789 0.00044 0.00000 0.00788 0.00783 -3.13747 D125 -3.14130 -0.00013 0.00000 -0.00117 -0.00117 3.14072 D126 0.00094 0.00018 0.00000 0.00143 0.00140 0.00234 D127 3.10954 -0.00003 0.00000 -0.00048 -0.00048 3.10907 D128 -0.01997 -0.00002 0.00000 -0.00031 -0.00031 -0.02028 D129 0.00240 -0.00001 0.00000 -0.00015 -0.00015 0.00225 D130 -3.12711 0.00000 0.00000 0.00001 0.00001 -3.12710 D131 -3.10607 0.00003 0.00000 0.00048 0.00048 -3.10560 D132 0.00003 0.00001 0.00000 0.00013 0.00013 0.00016 D133 -0.00441 0.00001 0.00000 0.00009 0.00009 -0.00431 D134 3.13775 0.00001 0.00000 0.00015 0.00015 3.13791 D135 3.12477 0.00000 0.00000 -0.00007 -0.00007 3.12469 D136 -0.01626 0.00000 0.00000 -0.00001 -0.00001 -0.01627 D137 0.00432 0.00000 0.00000 0.00001 0.00001 0.00433 D138 3.14117 0.00000 0.00000 0.00006 0.00006 3.14123 D139 -3.13783 0.00000 0.00000 -0.00005 -0.00005 -3.13788 D140 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D141 -0.00250 0.00000 0.00000 -0.00008 -0.00008 -0.00258 D142 -3.13982 -0.00001 0.00000 -0.00012 -0.00012 -3.13994 Item Value Threshold Converged? Maximum Force 0.049301 0.000450 NO RMS Force 0.005552 0.000300 NO Maximum Displacement 1.483109 0.001800 NO RMS Displacement 0.239364 0.001200 NO Predicted change in Energy=-1.806799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578474 0.471476 -0.136151 2 6 0 -0.224595 0.710392 0.120328 3 6 0 0.506834 -0.495725 0.000038 4 7 0 -1.696492 -0.892445 -0.406863 5 8 0 -0.280976 -2.744842 -0.578274 6 6 0 -2.865793 -1.722126 -0.699425 7 6 0 -3.355229 -2.570526 0.494273 8 1 0 -2.561334 -2.397513 -1.504718 9 1 0 -3.669617 -1.096127 -1.088584 10 6 0 -4.488896 -3.491793 0.021057 11 1 0 -5.358939 -2.911765 -0.314482 12 1 0 -4.822369 -4.145992 0.834291 13 1 0 -4.168270 -4.130048 -0.810782 14 6 0 -3.787126 -1.727940 1.700703 15 1 0 -2.507576 -3.198686 0.793967 16 1 0 -4.659973 -1.106899 1.465055 17 1 0 -2.984427 -1.065248 2.042127 18 1 0 -4.058535 -2.377086 2.541307 19 6 0 0.711001 1.747025 0.466731 20 7 0 1.988522 1.091922 0.535195 21 6 0 1.865124 -0.286048 0.241935 22 8 0 0.592648 2.948321 0.706695 23 6 0 3.085217 2.005665 0.871828 24 6 0 3.577173 2.869043 -0.310976 25 1 0 2.680432 2.673230 1.638688 26 1 0 3.902601 1.472744 1.333997 27 6 0 4.600288 3.890303 0.207340 28 1 0 4.178156 4.514546 1.003676 29 1 0 4.928437 4.555121 -0.599340 30 1 0 5.493497 3.391832 0.607672 31 6 0 4.150104 2.045019 -1.471624 32 1 0 2.700949 3.418885 -0.675189 33 1 0 5.056409 1.503038 -1.174634 34 1 0 4.417281 2.700954 -2.308152 35 1 0 3.427745 1.311595 -1.845313 36 6 0 2.808870 -1.395927 0.180756 37 6 0 4.196152 -1.477715 0.332277 38 16 0 2.191440 -3.001708 -0.204683 39 6 0 3.765103 -3.701850 -0.131213 40 6 0 4.728600 -2.776685 0.161543 41 1 0 4.825705 -0.640054 0.543318 42 1 0 5.783717 -3.013171 0.249621 43 6 0 -2.626026 1.467407 -0.145029 44 6 0 -2.432380 2.801647 0.189159 45 6 0 -3.599085 3.594385 0.065841 46 1 0 -1.464209 3.180479 0.501488 47 6 0 -4.687406 2.882349 -0.365576 48 1 0 -3.628677 4.655116 0.288942 49 16 0 -4.305162 1.217690 -0.624079 50 1 0 -5.695170 3.233390 -0.544503 51 6 0 -0.419215 -1.546094 -0.349229 52 1 0 3.884679 -4.761911 -0.311451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2071812 0.1198495 0.0797565 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2979.0390517008 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.66D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.001283 0.000624 0.013076 Ang= -1.51 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.11069982 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090841 -0.000121511 -0.000156015 2 6 -0.001486485 -0.000245339 0.000082777 3 6 -0.004034720 0.001807909 -0.000074449 4 7 0.000842950 -0.000092409 -0.000077057 5 8 -0.016369212 0.002915450 -0.001185591 6 6 0.000010562 -0.000047200 0.000161110 7 6 -0.000080796 0.000082398 0.000037769 8 1 -0.000015476 -0.000042693 -0.000081697 9 1 -0.000015698 0.000064519 -0.000080171 10 6 -0.000011892 -0.000019251 -0.000002882 11 1 0.000027214 0.000006022 0.000001758 12 1 0.000005834 0.000009541 -0.000011382 13 1 -0.000018198 -0.000021954 -0.000007963 14 6 0.000051176 0.000005176 0.000000485 15 1 0.000043239 -0.000048512 0.000045141 16 1 0.000009633 0.000005949 -0.000029751 17 1 -0.000005830 -0.000005514 -0.000003930 18 1 -0.000003495 0.000001891 -0.000016356 19 6 -0.002023745 -0.000733876 0.001357754 20 7 0.000829161 -0.003597801 -0.001912265 21 6 -0.004881781 -0.005932841 -0.000655253 22 8 -0.002068855 0.000503706 -0.000479499 23 6 0.001703783 -0.001681364 -0.002768296 24 6 0.000619604 -0.000778946 0.000307182 25 1 -0.000035978 -0.000314019 -0.001091447 26 1 0.007787116 -0.009555470 0.000954234 27 6 0.000002262 0.000053145 0.000024253 28 1 -0.000094182 -0.000086210 -0.000048473 29 1 0.000018976 0.000025347 -0.000051281 30 1 -0.000066576 -0.000089732 -0.000059065 31 6 -0.000992419 0.000040722 0.000611098 32 1 0.000455332 -0.000061300 0.000012555 33 1 0.000610514 -0.000316663 0.000538404 34 1 0.000257700 -0.000154714 -0.000116469 35 1 -0.000072599 -0.000178557 0.000072962 36 6 0.013680540 0.011462524 0.001420084 37 6 -0.008154103 -0.000012320 -0.000503753 38 16 0.012153568 -0.014713205 -0.000322079 39 6 -0.003658676 0.003686150 0.000847801 40 6 0.004173191 0.002730676 0.000925719 41 1 0.004318801 0.010801409 0.003027517 42 1 0.000372264 0.001225195 0.000142763 43 6 0.000088730 -0.000034761 -0.000032663 44 6 0.000118363 -0.000035850 -0.000013735 45 6 -0.000044807 -0.000004282 -0.000018336 46 1 0.000033126 -0.000066350 0.000009072 47 6 -0.000044973 0.000063566 0.000025020 48 1 -0.000016225 -0.000008204 -0.000011332 49 16 0.000127528 -0.000087457 -0.000017844 50 1 0.000001662 -0.000002998 0.000016194 51 6 -0.004376241 0.003944002 -0.000727439 52 1 0.000139288 -0.000343996 -0.000065181 ------------------------------------------------------------------- Cartesian Forces: Max 0.016369212 RMS 0.003148344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093809282 RMS 0.010227996 Search for a local minimum. Step number 2 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 9.71D-03 DEPred=-1.81D-02 R=-5.37D-01 Trust test=-5.37D-01 RLast= 3.41D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64504. Iteration 1 RMS(Cart)= 0.12797196 RMS(Int)= 0.00447574 Iteration 2 RMS(Cart)= 0.02803735 RMS(Int)= 0.00018202 Iteration 3 RMS(Cart)= 0.00034333 RMS(Int)= 0.00001638 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64282 -0.00387 -0.00079 0.00000 -0.00079 2.64203 R2 2.63716 -0.00909 0.00024 0.00000 0.00024 2.63740 R3 2.73150 -0.00031 0.00001 0.00000 0.00001 2.73151 R4 2.67526 0.01398 0.00700 0.00000 0.00700 2.68226 R5 2.71880 -0.00316 0.00719 0.00000 0.00719 2.72599 R6 2.63712 0.03135 0.00289 0.00000 0.00289 2.64001 R7 2.72726 0.01636 0.00174 0.00000 0.00174 2.72899 R8 2.76522 0.00000 0.00020 0.00000 0.00020 2.76542 R9 2.71359 -0.00310 -0.00214 0.00000 -0.00215 2.71145 R10 2.32103 -0.00446 0.00290 0.00000 0.00290 2.32394 R11 2.91793 0.00000 0.00002 0.00000 0.00002 2.91794 R12 2.06780 0.00008 -0.00002 0.00000 -0.00002 2.06778 R13 2.06097 0.00008 -0.00008 0.00000 -0.00008 2.06089 R14 2.90174 0.00002 0.00002 0.00000 0.00002 2.90176 R15 2.89810 -0.00005 0.00003 0.00000 0.00003 2.89813 R16 2.07261 0.00007 0.00003 0.00000 0.00003 2.07264 R17 2.07525 -0.00002 -0.00006 0.00000 -0.00006 2.07520 R18 2.07055 -0.00002 -0.00001 0.00000 -0.00001 2.07054 R19 2.07193 0.00001 0.00004 0.00000 0.00004 2.07196 R20 2.07275 0.00000 -0.00005 0.00000 -0.00005 2.07270 R21 2.07014 -0.00001 -0.00001 0.00000 -0.00001 2.07013 R22 2.07153 -0.00001 0.00000 0.00000 0.00000 2.07153 R23 2.71615 -0.00553 -0.00382 0.00000 -0.00381 2.71234 R24 2.32575 0.00059 -0.00013 0.00000 -0.00013 2.32562 R25 2.67249 -0.01888 -0.02253 0.00000 -0.02253 2.64997 R26 2.77152 -0.00090 -0.00388 0.00000 -0.00388 2.76764 R27 2.75552 0.00338 -0.01549 0.00000 -0.01549 2.74003 R28 2.91929 -0.00164 -0.00087 0.00000 -0.00087 2.91842 R29 2.06799 -0.00095 -0.00014 0.00000 -0.00014 2.06785 R30 2.04031 0.01109 0.01325 0.00000 0.01325 2.05356 R31 2.90206 -0.00020 -0.00019 0.00000 -0.00019 2.90187 R32 2.89959 -0.00060 -0.00094 0.00000 -0.00094 2.89865 R33 2.07246 -0.00040 0.00013 0.00000 0.00013 2.07259 R34 2.07184 -0.00005 0.00009 0.00000 0.00009 2.07193 R35 2.07043 0.00006 0.00007 0.00000 0.00007 2.07050 R36 2.07574 -0.00004 -0.00037 0.00000 -0.00037 2.07537 R37 2.07297 0.00080 -0.00020 0.00000 -0.00020 2.07277 R38 2.07131 0.00005 0.00014 0.00000 0.00014 2.07145 R39 2.06954 0.00014 0.00039 0.00000 0.00039 2.06992 R40 2.64170 -0.00384 -0.01087 0.00000 -0.01087 2.63083 R41 3.33167 0.00710 0.00113 0.00000 0.00112 3.33279 R42 2.67246 -0.00484 0.00222 0.00000 0.00222 2.67468 R43 2.01993 0.01161 0.02027 0.00000 0.02027 2.04020 R44 3.25780 -0.00032 0.00439 0.00000 0.00439 3.26219 R45 2.58414 0.00188 0.00329 0.00000 0.00329 2.58743 R46 2.04450 0.00036 0.00017 0.00000 0.00017 2.04467 R47 2.05012 0.00011 -0.00065 0.00000 -0.00065 2.04947 R48 2.62487 -0.00010 -0.00001 0.00000 -0.00001 2.62486 R49 3.33329 -0.00010 0.00005 0.00000 0.00005 3.33334 R50 2.67571 0.00007 0.00012 0.00000 0.00012 2.67583 R51 2.05139 0.00001 -0.00002 0.00000 -0.00002 2.05137 R52 2.58938 0.00001 -0.00008 0.00000 -0.00008 2.58929 R53 2.04911 -0.00001 0.00000 0.00000 0.00000 2.04911 R54 3.26437 0.00006 0.00014 0.00000 0.00014 3.26452 R55 2.04478 0.00000 -0.00001 0.00000 -0.00001 2.04477 A1 1.85919 0.00083 0.00086 0.00000 0.00086 1.86005 A2 2.19569 -0.00048 -0.00036 0.00000 -0.00036 2.19533 A3 2.22803 -0.00035 -0.00050 0.00000 -0.00050 2.22752 A4 1.91669 0.00785 -0.00187 0.00000 -0.00188 1.91482 A5 2.49275 -0.01464 -0.00489 0.00000 -0.00490 2.48785 A6 1.87374 0.00679 0.00677 0.00000 0.00677 1.88052 A7 1.93922 -0.01660 -0.01640 0.00000 -0.01640 1.92282 A8 1.88505 -0.01706 -0.00053 0.00000 -0.00052 1.88453 A9 2.45887 0.03367 0.01696 0.00000 0.01696 2.47583 A10 2.29230 -0.00139 -0.00136 0.00000 -0.00136 2.29094 A11 1.94108 0.00264 0.00190 0.00000 0.00190 1.94297 A12 2.04959 -0.00125 -0.00054 0.00000 -0.00054 2.04905 A13 1.99353 -0.00005 0.00006 0.00000 0.00006 1.99360 A14 1.84914 0.00004 0.00035 0.00000 0.00035 1.84949 A15 1.91224 -0.00003 -0.00016 0.00000 -0.00016 1.91208 A16 1.89441 0.00004 0.00006 0.00000 0.00006 1.89447 A17 1.93650 0.00004 -0.00015 0.00000 -0.00015 1.93635 A18 1.87208 -0.00003 -0.00015 0.00000 -0.00015 1.87193 A19 1.90226 0.00001 0.00000 0.00000 0.00000 1.90225 A20 1.97745 -0.00006 -0.00005 0.00000 -0.00005 1.97739 A21 1.85558 0.00004 0.00011 0.00000 0.00011 1.85570 A22 1.94351 0.00004 0.00007 0.00000 0.00007 1.94358 A23 1.88723 -0.00002 -0.00004 0.00000 -0.00004 1.88719 A24 1.89375 -0.00001 -0.00008 0.00000 -0.00008 1.89366 A25 1.94141 -0.00003 -0.00004 0.00000 -0.00004 1.94138 A26 1.93284 0.00000 0.00001 0.00000 0.00001 1.93284 A27 1.94676 0.00004 0.00009 0.00000 0.00009 1.94685 A28 1.87655 0.00001 -0.00002 0.00000 -0.00002 1.87652 A29 1.88319 0.00000 -0.00005 0.00000 -0.00005 1.88314 A30 1.88025 -0.00002 0.00000 0.00000 0.00000 1.88025 A31 1.94570 -0.00004 -0.00006 0.00000 -0.00006 1.94563 A32 1.95108 0.00000 0.00004 0.00000 0.00004 1.95112 A33 1.92582 0.00000 -0.00006 0.00000 -0.00006 1.92576 A34 1.88340 0.00001 -0.00002 0.00000 -0.00002 1.88338 A35 1.87865 0.00002 0.00003 0.00000 0.00003 1.87868 A36 1.87617 0.00001 0.00007 0.00000 0.00007 1.87625 A37 1.83492 -0.00277 -0.00828 0.00000 -0.00825 1.82667 A38 2.32911 -0.00102 0.00336 0.00000 0.00336 2.33247 A39 2.11889 0.00380 0.00506 0.00000 0.00506 2.12395 A40 1.93549 0.01279 0.00551 0.00000 0.00553 1.94102 A41 1.97317 0.02191 0.04876 0.00000 0.04875 2.02192 A42 2.37445 -0.03470 -0.05435 0.00000 -0.05436 2.32009 A43 1.84136 -0.00020 0.01236 0.00000 0.01236 1.85372 A44 2.10403 0.09381 0.05877 0.00000 0.05877 2.16280 A45 2.33764 -0.09361 -0.07120 0.00000 -0.07120 2.26644 A46 1.99390 0.00208 -0.00023 0.00000 -0.00020 1.99370 A47 1.83828 0.00025 0.00738 0.00000 0.00738 1.84566 A48 1.93568 -0.00337 -0.01527 0.00000 -0.01524 1.92043 A49 1.88957 0.00024 0.00319 0.00000 0.00320 1.89276 A50 1.94176 -0.00076 -0.00354 0.00000 -0.00349 1.93828 A51 1.85580 0.00175 0.01036 0.00000 0.01034 1.86614 A52 1.90224 0.00071 0.00003 0.00000 0.00003 1.90227 A53 1.98005 -0.00180 -0.00177 0.00000 -0.00177 1.97829 A54 1.85464 0.00055 0.00070 0.00000 0.00070 1.85534 A55 1.94300 0.00058 0.00042 0.00000 0.00042 1.94342 A56 1.88700 -0.00049 0.00013 0.00000 0.00013 1.88713 A57 1.89270 0.00049 0.00059 0.00000 0.00059 1.89328 A58 1.94687 -0.00015 0.00001 0.00000 0.00001 1.94688 A59 1.93324 0.00005 -0.00024 0.00000 -0.00024 1.93300 A60 1.94225 -0.00014 -0.00059 0.00000 -0.00059 1.94166 A61 1.88033 0.00007 -0.00005 0.00000 -0.00005 1.88028 A62 1.88258 0.00014 0.00037 0.00000 0.00037 1.88294 A63 1.87565 0.00005 0.00055 0.00000 0.00055 1.87620 A64 1.94877 -0.00062 -0.00203 0.00000 -0.00203 1.94674 A65 1.92509 0.00052 0.00043 0.00000 0.00043 1.92552 A66 1.95139 -0.00002 -0.00019 0.00000 -0.00019 1.95120 A67 1.87644 0.00001 0.00146 0.00000 0.00146 1.87790 A68 1.88226 0.00017 0.00072 0.00000 0.00072 1.88298 A69 1.87668 -0.00005 -0.00026 0.00000 -0.00026 1.87642 A70 2.32166 -0.05471 -0.10128 0.00000 -0.10128 2.22039 A71 2.06664 0.05621 0.09042 0.00000 0.09042 2.15705 A72 1.89436 -0.00148 0.01083 0.00000 0.01083 1.90519 A73 1.99795 0.00460 -0.00866 0.00000 -0.00865 1.98930 A74 2.16523 -0.00539 -0.02401 0.00000 -0.02401 2.14122 A75 2.11987 0.00080 0.03271 0.00000 0.03271 2.15258 A76 1.61171 -0.00290 -0.00457 0.00000 -0.00457 1.60715 A77 1.95791 0.00270 -0.00396 0.00000 -0.00395 1.95396 A78 2.08486 -0.00125 0.00175 0.00000 0.00174 2.08660 A79 2.24042 -0.00145 0.00221 0.00000 0.00220 2.24262 A80 1.96275 -0.00291 0.00640 0.00000 0.00641 1.96916 A81 2.16108 0.00015 -0.00344 0.00000 -0.00345 2.15763 A82 2.15935 0.00277 -0.00296 0.00000 -0.00296 2.15639 A83 2.16437 -0.00007 0.00019 0.00000 0.00019 2.16456 A84 2.20685 -0.00004 -0.00005 0.00000 -0.00005 2.20680 A85 1.91138 0.00011 -0.00014 0.00000 -0.00014 1.91125 A86 1.98446 -0.00006 0.00004 0.00000 0.00004 1.98449 A87 2.12795 -0.00004 0.00003 0.00000 0.00003 2.12798 A88 2.17070 0.00011 -0.00006 0.00000 -0.00006 2.17064 A89 1.97245 0.00000 0.00015 0.00000 0.00015 1.97260 A90 2.15586 0.00002 -0.00007 0.00000 -0.00007 2.15579 A91 2.15488 -0.00002 -0.00008 0.00000 -0.00008 2.15480 A92 1.95209 -0.00002 -0.00020 0.00000 -0.00020 1.95189 A93 2.24363 0.00001 0.00012 0.00000 0.00012 2.24375 A94 2.08745 0.00001 0.00008 0.00000 0.00008 2.08753 A95 1.60438 -0.00003 0.00016 0.00000 0.00016 1.60454 A96 1.82262 0.00575 -0.00035 0.00000 -0.00035 1.82226 A97 2.32299 0.01576 0.00732 0.00000 0.00733 2.33031 A98 2.13755 -0.02151 -0.00698 0.00000 -0.00698 2.13057 D1 0.00873 0.00028 0.00000 0.00000 0.00000 0.00872 D2 -3.13264 0.00027 0.00014 0.00000 0.00015 -3.13249 D3 -3.10901 0.00013 -0.00021 0.00000 -0.00022 -3.10923 D4 0.03281 0.00013 -0.00008 0.00000 -0.00007 0.03274 D5 3.10247 -0.00015 0.00013 0.00000 0.00014 3.10261 D6 -0.01582 -0.00012 0.00022 0.00000 0.00022 -0.01560 D7 -0.06356 0.00000 0.00036 0.00000 0.00036 -0.06320 D8 3.10134 0.00003 0.00044 0.00000 0.00044 3.10178 D9 -0.07526 0.00009 0.00000 0.00000 0.00000 -0.07526 D10 3.02559 0.00010 0.00025 0.00000 0.00025 3.02583 D11 3.09522 -0.00011 -0.00028 0.00000 -0.00028 3.09494 D12 -0.08712 -0.00009 -0.00003 0.00000 -0.00003 -0.08715 D13 3.13444 0.00011 0.00410 0.00000 0.00415 3.13859 D14 0.00133 -0.00037 -0.00025 0.00000 -0.00025 0.00109 D15 -0.00730 0.00010 0.00401 0.00000 0.00405 -0.00324 D16 -3.14040 -0.00037 -0.00034 0.00000 -0.00035 -3.14075 D17 -3.13975 0.00022 0.00491 0.00000 0.00493 -3.13482 D18 0.02733 -0.00030 -0.00487 0.00000 -0.00485 0.02248 D19 0.00207 0.00022 0.00505 0.00000 0.00508 0.00714 D20 -3.11404 -0.00031 -0.00473 0.00000 -0.00470 -3.11874 D21 0.00938 -0.00033 -0.01157 0.00000 -0.01159 -0.00221 D22 3.13444 -0.00151 -0.01619 0.00000 -0.01611 3.11833 D23 3.13818 -0.00021 -0.00506 0.00000 -0.00509 3.13309 D24 -0.01995 -0.00139 -0.00968 0.00000 -0.00961 -0.02956 D25 -0.01045 0.00031 0.00038 0.00000 0.00038 -0.01007 D26 3.12277 0.00019 -0.00082 0.00000 -0.00083 3.12195 D27 -3.13949 0.00020 -0.00599 0.00000 -0.00596 3.13773 D28 -0.00627 0.00008 -0.00719 0.00000 -0.00717 -0.01344 D29 -1.78098 0.00005 0.00009 0.00000 0.00009 -1.78089 D30 2.41793 0.00001 -0.00026 0.00000 -0.00026 2.41767 D31 0.40365 0.00004 -0.00018 0.00000 -0.00018 0.40347 D32 1.33613 0.00005 0.00003 0.00000 0.00003 1.33617 D33 -0.74814 0.00001 -0.00032 0.00000 -0.00032 -0.74845 D34 -2.76241 0.00004 -0.00024 0.00000 -0.00024 -2.76266 D35 0.01635 -0.00004 -0.00038 0.00000 -0.00037 0.01598 D36 -3.11800 -0.00014 0.00057 0.00000 0.00058 -3.11742 D37 -3.10553 0.00000 -0.00029 0.00000 -0.00029 -3.10581 D38 0.04331 -0.00010 0.00066 0.00000 0.00066 0.04397 D39 -3.04419 -0.00003 -0.00026 0.00000 -0.00026 -3.04445 D40 1.06472 -0.00005 -0.00031 0.00000 -0.00031 1.06441 D41 -1.01372 -0.00003 -0.00025 0.00000 -0.00025 -1.01397 D42 -0.98561 0.00001 0.00026 0.00000 0.00026 -0.98535 D43 3.12330 0.00000 0.00021 0.00000 0.00021 3.12351 D44 1.04486 0.00002 0.00027 0.00000 0.00027 1.04513 D45 1.06723 0.00002 0.00002 0.00000 0.00002 1.06726 D46 -1.10704 0.00000 -0.00003 0.00000 -0.00003 -1.10707 D47 3.09771 0.00002 0.00003 0.00000 0.00003 3.09774 D48 -1.10843 0.00003 -0.00003 0.00000 -0.00003 -1.10846 D49 3.08901 0.00003 0.00001 0.00000 0.00001 3.08903 D50 0.99507 0.00003 -0.00005 0.00000 -0.00005 0.99502 D51 1.08565 -0.00002 -0.00006 0.00000 -0.00006 1.08559 D52 -1.00009 -0.00001 -0.00001 0.00000 -0.00001 -1.00010 D53 -3.09403 -0.00002 -0.00008 0.00000 -0.00008 -3.09411 D54 -3.11856 -0.00001 -0.00014 0.00000 -0.00014 -3.11871 D55 1.07888 0.00000 -0.00010 0.00000 -0.00010 1.07878 D56 -1.01506 -0.00001 -0.00016 0.00000 -0.00016 -1.01522 D57 1.12335 -0.00001 0.00002 0.00000 0.00002 1.12337 D58 -0.98639 0.00000 0.00006 0.00000 0.00006 -0.98632 D59 -3.07331 -0.00001 -0.00002 0.00000 -0.00002 -3.07333 D60 -1.02840 -0.00001 0.00002 0.00000 0.00002 -1.02838 D61 -3.13813 0.00000 0.00005 0.00000 0.00005 -3.13808 D62 1.05813 -0.00001 -0.00003 0.00000 -0.00003 1.05810 D63 -3.10349 -0.00001 0.00008 0.00000 0.00008 -3.10341 D64 1.06997 0.00000 0.00012 0.00000 0.00012 1.07008 D65 -1.01696 -0.00001 0.00003 0.00000 0.00003 -1.01692 D66 0.00372 -0.00030 -0.01252 0.00000 -0.01255 -0.00882 D67 3.13402 -0.00058 -0.01788 0.00000 -0.01778 3.11624 D68 3.12364 0.00007 -0.00421 0.00000 -0.00423 3.11940 D69 -0.02925 -0.00020 -0.00956 0.00000 -0.00947 -0.03872 D70 -0.00802 0.00033 0.01506 0.00000 0.01501 0.00699 D71 -3.12983 -0.00114 0.01796 0.00000 0.01799 -3.11184 D72 -3.13464 0.00002 0.02032 0.00000 0.02035 -3.11429 D73 0.02673 -0.00145 0.02322 0.00000 0.02334 0.05007 D74 -1.36805 -0.00175 0.02060 0.00000 0.02059 -1.34747 D75 0.70316 -0.00013 0.02936 0.00000 0.02935 0.73251 D76 2.70383 0.00045 0.03810 0.00000 0.03813 2.74196 D77 1.75833 -0.00150 0.01476 0.00000 0.01474 1.77308 D78 -2.45364 0.00012 0.02352 0.00000 0.02351 -2.43014 D79 -0.45297 0.00070 0.03226 0.00000 0.03228 -0.42068 D80 3.10206 0.00035 0.02550 0.00000 0.02552 3.12758 D81 -0.00020 -0.00072 0.02606 0.00000 0.02602 0.02583 D82 -0.06167 0.00077 0.02128 0.00000 0.02132 -0.04035 D83 3.11926 -0.00030 0.02184 0.00000 0.02182 3.14108 D84 3.02515 0.00165 0.01255 0.00000 0.01255 3.03769 D85 -1.08257 0.00165 0.01184 0.00000 0.01184 -1.07072 D86 0.99545 0.00158 0.01201 0.00000 0.01201 1.00747 D87 0.98326 -0.00007 0.00125 0.00000 0.00125 0.98452 D88 -3.12445 -0.00007 0.00055 0.00000 0.00055 -3.12390 D89 -1.04643 -0.00014 0.00072 0.00000 0.00072 -1.04571 D90 -1.04990 -0.00190 -0.01123 0.00000 -0.01123 -1.06113 D91 1.12557 -0.00190 -0.01194 0.00000 -0.01194 1.11364 D92 -3.07959 -0.00197 -0.01177 0.00000 -0.01177 -3.09136 D93 -0.99343 -0.00070 -0.00096 0.00000 -0.00096 -0.99439 D94 -3.08781 -0.00072 -0.00075 0.00000 -0.00075 -3.08856 D95 1.10994 -0.00072 -0.00090 0.00000 -0.00090 1.10905 D96 3.09270 0.00069 0.00100 0.00000 0.00100 3.09370 D97 0.99832 0.00067 0.00121 0.00000 0.00121 0.99953 D98 -1.08711 0.00067 0.00106 0.00000 0.00106 -1.08605 D99 1.01545 0.00005 -0.00005 0.00000 -0.00005 1.01541 D100 -1.07893 0.00004 0.00017 0.00000 0.00017 -1.07876 D101 3.11883 0.00003 0.00002 0.00000 0.00002 3.11884 D102 -1.12562 0.00005 0.00133 0.00000 0.00133 -1.12429 D103 3.07229 0.00009 0.00053 0.00000 0.00053 3.07283 D104 0.98502 -0.00018 0.00069 0.00000 0.00069 0.98572 D105 1.02767 0.00008 0.00036 0.00000 0.00036 1.02803 D106 -1.05760 0.00012 -0.00044 0.00000 -0.00044 -1.05804 D107 3.13831 -0.00015 -0.00028 0.00000 -0.00028 3.13804 D108 3.10151 0.00013 0.00114 0.00000 0.00114 3.10264 D109 1.01624 0.00017 0.00034 0.00000 0.00034 1.01658 D110 -1.07103 -0.00010 0.00050 0.00000 0.00050 -1.07053 D111 -3.11765 -0.00177 0.00513 0.00000 0.00516 -3.11250 D112 0.00663 -0.00118 0.00863 0.00000 0.00868 0.01532 D113 -0.01255 0.00036 0.00654 0.00000 0.00652 -0.00603 D114 3.11173 0.00094 0.01004 0.00000 0.01005 3.12178 D115 3.12213 -0.00091 -0.01027 0.00000 -0.01025 3.11188 D116 0.01087 -0.00020 -0.00703 0.00000 -0.00700 0.00387 D117 0.00789 -0.00041 -0.00223 0.00000 -0.00223 0.00566 D118 -3.13692 -0.00001 -0.00057 0.00000 -0.00058 -3.13750 D119 -3.11689 -0.00091 -0.00519 0.00000 -0.00516 -3.12205 D120 0.02148 -0.00051 -0.00353 0.00000 -0.00351 0.01797 D121 -0.00690 -0.00005 0.00607 0.00000 0.00608 -0.00082 D122 3.13630 0.00003 0.00234 0.00000 0.00235 3.13865 D123 0.00091 0.00029 -0.00339 0.00000 -0.00339 -0.00248 D124 -3.13747 -0.00010 -0.00505 0.00000 -0.00504 3.14068 D125 3.14072 0.00020 0.00076 0.00000 0.00076 3.14147 D126 0.00234 -0.00019 -0.00090 0.00000 -0.00090 0.00145 D127 3.10907 0.00003 0.00031 0.00000 0.00031 3.10938 D128 -0.02028 0.00001 0.00020 0.00000 0.00020 -0.02008 D129 0.00225 0.00001 0.00010 0.00000 0.00010 0.00235 D130 -3.12710 -0.00001 -0.00001 0.00000 -0.00001 -3.12711 D131 -3.10560 -0.00003 -0.00031 0.00000 -0.00031 -3.10591 D132 0.00016 -0.00002 -0.00008 0.00000 -0.00008 0.00008 D133 -0.00431 0.00000 -0.00006 0.00000 -0.00006 -0.00437 D134 3.13791 -0.00001 -0.00010 0.00000 -0.00010 3.13781 D135 3.12469 0.00002 0.00005 0.00000 0.00005 3.12474 D136 -0.01627 0.00001 0.00001 0.00000 0.00001 -0.01627 D137 0.00433 -0.00002 -0.00001 0.00000 -0.00001 0.00433 D138 3.14123 -0.00001 -0.00004 0.00000 -0.00004 3.14119 D139 -3.13788 0.00000 0.00003 0.00000 0.00003 -3.13785 D140 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D141 -0.00258 0.00002 0.00005 0.00000 0.00005 -0.00253 D142 -3.13994 0.00002 0.00008 0.00000 0.00008 -3.13986 Item Value Threshold Converged? Maximum Force 0.093809 0.000450 NO RMS Force 0.010228 0.000300 NO Maximum Displacement 0.975686 0.001800 NO RMS Displacement 0.154421 0.001200 NO Predicted change in Energy=-3.379533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635457 0.440514 -0.134713 2 6 0 -0.281914 0.682246 0.118619 3 6 0 0.454123 -0.523260 -0.021673 4 7 0 -1.749706 -0.920292 -0.422815 5 8 0 -0.340862 -2.769067 -0.628224 6 6 0 -2.918544 -1.748904 -0.720728 7 6 0 -3.400297 -2.614217 0.463932 8 1 0 -2.616864 -2.412765 -1.536569 9 1 0 -3.725663 -1.119600 -1.097418 10 6 0 -4.534332 -3.531574 -0.015985 11 1 0 -5.407214 -2.949010 -0.339440 12 1 0 -4.862420 -4.197278 0.790067 13 1 0 -4.216558 -4.157993 -0.857881 14 6 0 -3.827954 -1.788661 1.683594 15 1 0 -2.549899 -3.244515 0.751164 16 1 0 -4.703233 -1.166460 1.460481 17 1 0 -3.024996 -1.128801 2.029841 18 1 0 -4.093860 -2.449552 2.516770 19 6 0 0.647692 1.725982 0.475487 20 7 0 1.925598 1.074106 0.521577 21 6 0 1.809432 -0.291704 0.225743 22 8 0 0.523650 2.924220 0.727226 23 6 0 3.069572 1.932996 0.835588 24 6 0 3.551430 2.803741 -0.345369 25 1 0 2.732246 2.595039 1.638900 26 1 0 3.883610 1.336290 1.238321 27 6 0 4.647564 3.757477 0.151576 28 1 0 4.293711 4.379856 0.981976 29 1 0 4.973186 4.427128 -0.652172 30 1 0 5.530342 3.203388 0.497721 31 6 0 4.029106 1.983422 -1.550255 32 1 0 2.689266 3.406720 -0.655189 33 1 0 4.917816 1.388833 -1.305793 34 1 0 4.292796 2.646830 -2.382083 35 1 0 3.253702 1.297748 -1.908591 36 6 0 2.826254 -1.324797 0.191257 37 6 0 4.192267 -1.169478 0.410427 38 16 0 2.491701 -3.010275 -0.205795 39 6 0 4.157174 -3.440643 -0.060865 40 6 0 4.936792 -2.365121 0.271070 41 1 0 4.639409 -0.216845 0.651576 42 1 0 6.010711 -2.423566 0.410679 43 6 0 -2.687261 1.431956 -0.125480 44 6 0 -2.497973 2.762507 0.225468 45 6 0 -3.668860 3.551547 0.118431 46 1 0 -1.530026 3.141583 0.538153 47 6 0 -4.756174 2.840580 -0.317127 48 1 0 -3.702037 4.609055 0.355872 49 16 0 -4.367647 1.181217 -0.599694 50 1 0 -5.766366 3.189411 -0.486399 51 6 0 -0.471982 -1.571722 -0.380198 52 1 0 4.459990 -4.465819 -0.228285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2152128 0.1154278 0.0789735 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2971.1591577354 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.57D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Lowest energy guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000594 0.000234 0.003520 Ang= -0.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000690 -0.000372 -0.009586 Ang= 1.10 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12497625 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114659 -0.000515395 -0.000229223 2 6 -0.000490599 0.000005897 0.000196613 3 6 -0.000062808 0.003785083 0.001279966 4 7 -0.000905700 0.001022504 -0.000032732 5 8 -0.000615040 0.003372659 0.001184741 6 6 0.000041794 -0.000008091 0.000089579 7 6 0.000017358 0.000010407 0.000036733 8 1 0.000060442 -0.000029223 -0.000010289 9 1 -0.000034376 0.000038798 -0.000049815 10 6 -0.000002684 -0.000012638 -0.000001264 11 1 -0.000009538 0.000017095 -0.000010948 12 1 0.000001832 0.000001712 -0.000001671 13 1 0.000004888 -0.000000841 0.000014398 14 6 0.000005635 -0.000031980 -0.000034340 15 1 0.000021335 -0.000000756 -0.000017514 16 1 -0.000016295 0.000015297 -0.000005005 17 1 0.000006440 -0.000011275 0.000006006 18 1 0.000000889 0.000009410 0.000003594 19 6 -0.001025951 -0.000877474 0.000343206 20 7 0.002840167 -0.001599019 -0.000500548 21 6 -0.012103649 -0.012809910 -0.003372688 22 8 -0.000278326 0.000453275 -0.000063546 23 6 0.000361926 -0.000091750 -0.000291484 24 6 0.000210294 -0.000219870 0.000205383 25 1 -0.000200296 0.000152565 -0.000545578 26 1 0.000825802 -0.001754833 0.000822362 27 6 -0.000212240 0.000156674 -0.000110704 28 1 0.000012243 -0.000054183 -0.000016738 29 1 0.000071564 -0.000022042 0.000017190 30 1 0.000126872 -0.000044321 0.000046324 31 6 -0.000667630 0.000196123 0.000171423 32 1 0.000177196 -0.000064688 0.000013464 33 1 0.000364844 -0.000211026 -0.000097821 34 1 0.000228335 -0.000118207 0.000036058 35 1 0.000163592 -0.000042945 0.000136386 36 6 0.013619799 0.013785932 0.001911395 37 6 -0.001535036 -0.002869559 -0.000590759 38 16 -0.004135908 -0.002044057 -0.000877316 39 6 -0.003722921 0.003626191 0.000800376 40 6 0.004603326 0.002002804 0.001208013 41 1 0.002081166 -0.002049029 -0.000413969 42 1 0.000274590 0.000335748 -0.000013304 43 6 -0.000028719 -0.000026997 -0.000032657 44 6 0.000015021 0.000034520 -0.000004760 45 6 0.000063563 0.000054005 0.000023035 46 1 0.000034182 -0.000032234 0.000012239 47 6 0.000035499 -0.000123388 -0.000015000 48 1 -0.000002764 -0.000002974 -0.000005673 49 16 0.000005262 -0.000006538 -0.000005362 50 1 -0.000001097 0.000005687 0.000003565 51 6 -0.000227925 -0.003401985 -0.001295376 52 1 0.000118309 -0.000005159 0.000084036 ------------------------------------------------------------------- Cartesian Forces: Max 0.013785932 RMS 0.002350084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015688796 RMS 0.001620145 Search for a local minimum. Step number 3 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00296 0.00296 0.00321 Eigenvalues --- 0.00321 0.00852 0.00864 0.01242 0.01262 Eigenvalues --- 0.01382 0.01388 0.01487 0.01497 0.01509 Eigenvalues --- 0.01553 0.01554 0.01562 0.01638 0.01663 Eigenvalues --- 0.01686 0.01753 0.01797 0.01823 0.01991 Eigenvalues --- 0.02020 0.02023 0.02099 0.02102 0.02116 Eigenvalues --- 0.02116 0.02263 0.02264 0.03384 0.03389 Eigenvalues --- 0.03913 0.03926 0.04555 0.04555 0.05014 Eigenvalues --- 0.05016 0.05342 0.05360 0.05365 0.05371 Eigenvalues --- 0.05394 0.05395 0.05491 0.05492 0.05538 Eigenvalues --- 0.05539 0.09725 0.09731 0.13037 0.13058 Eigenvalues --- 0.15948 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16517 0.16521 Eigenvalues --- 0.17252 0.17262 0.21866 0.21998 0.22000 Eigenvalues --- 0.22127 0.23242 0.23771 0.23823 0.24981 Eigenvalues --- 0.24985 0.24990 0.24992 0.24996 0.24997 Eigenvalues --- 0.24997 0.24998 0.24999 0.24999 0.28158 Eigenvalues --- 0.28158 0.28687 0.28689 0.28917 0.28917 Eigenvalues --- 0.29090 0.29091 0.31927 0.31946 0.33890 Eigenvalues --- 0.33890 0.34037 0.34037 0.34038 0.34038 Eigenvalues --- 0.34078 0.34078 0.34105 0.34105 0.34164 Eigenvalues --- 0.34164 0.34188 0.34189 0.34329 0.34330 Eigenvalues --- 0.34485 0.34749 0.35071 0.35334 0.35400 Eigenvalues --- 0.35474 0.35475 0.35748 0.35749 0.36529 Eigenvalues --- 0.36535 0.36851 0.37374 0.38582 0.38846 Eigenvalues --- 0.38885 0.40781 0.41702 0.41735 0.43808 Eigenvalues --- 0.44289 0.44602 0.45166 0.45193 0.45400 Eigenvalues --- 0.49448 0.49467 0.90762 0.90822 1.03536 RFO step: Lambda=-3.06202832D-03 EMin= 2.29997077D-03 Quartic linear search produced a step of -0.04953. Iteration 1 RMS(Cart)= 0.06220812 RMS(Int)= 0.00085082 Iteration 2 RMS(Cart)= 0.00178382 RMS(Int)= 0.00007919 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00007919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64203 -0.00003 -0.00002 0.00003 0.00001 2.64204 R2 2.63740 -0.00095 0.00001 -0.00221 -0.00221 2.63520 R3 2.73151 -0.00015 0.00000 -0.00038 -0.00037 2.73114 R4 2.68226 0.00073 0.00019 0.00085 0.00103 2.68330 R5 2.72599 -0.00018 0.00020 -0.00169 -0.00149 2.72451 R6 2.64001 0.00161 0.00008 0.00278 0.00285 2.64285 R7 2.72899 0.00109 0.00005 0.00251 0.00256 2.73155 R8 2.76542 -0.00008 0.00001 -0.00026 -0.00025 2.76517 R9 2.71145 0.00074 -0.00006 0.00208 0.00202 2.71347 R10 2.32394 -0.00359 0.00008 -0.00434 -0.00426 2.31968 R11 2.91794 -0.00001 0.00000 -0.00004 -0.00004 2.91790 R12 2.06778 0.00004 0.00000 0.00011 0.00011 2.06789 R13 2.06089 0.00007 0.00000 0.00019 0.00019 2.06108 R14 2.90176 0.00000 0.00000 -0.00001 0.00000 2.90176 R15 2.89813 -0.00003 0.00000 -0.00010 -0.00010 2.89804 R16 2.07264 0.00001 0.00000 0.00003 0.00003 2.07267 R17 2.07520 0.00002 0.00000 0.00007 0.00007 2.07526 R18 2.07054 0.00000 0.00000 -0.00001 -0.00001 2.07054 R19 2.07196 -0.00001 0.00000 -0.00004 -0.00004 2.07192 R20 2.07270 0.00002 0.00000 0.00007 0.00007 2.07277 R21 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R22 2.07153 0.00000 0.00000 -0.00001 -0.00001 2.07152 R23 2.71234 0.00068 -0.00010 0.00200 0.00191 2.71425 R24 2.32562 0.00045 0.00000 0.00050 0.00049 2.32611 R25 2.64997 -0.00370 -0.00061 -0.00324 -0.00386 2.64611 R26 2.76764 0.00001 -0.00011 0.00083 0.00072 2.76836 R27 2.74003 -0.00145 -0.00042 -0.00033 -0.00076 2.73928 R28 2.91842 -0.00040 -0.00002 -0.00115 -0.00118 2.91724 R29 2.06785 -0.00026 0.00000 -0.00068 -0.00068 2.06716 R30 2.05356 0.00189 0.00036 0.00241 0.00277 2.05633 R31 2.90187 0.00000 -0.00001 0.00004 0.00003 2.90190 R32 2.89865 -0.00007 -0.00003 -0.00005 -0.00007 2.89858 R33 2.07259 -0.00018 0.00000 -0.00052 -0.00052 2.07207 R34 2.07193 -0.00005 0.00000 -0.00015 -0.00015 2.07178 R35 2.07050 -0.00001 0.00000 -0.00003 -0.00003 2.07047 R36 2.07537 0.00014 -0.00001 0.00046 0.00045 2.07582 R37 2.07277 0.00039 -0.00001 0.00112 0.00112 2.07388 R38 2.07145 -0.00005 0.00000 -0.00016 -0.00015 2.07130 R39 2.06992 -0.00013 0.00001 -0.00045 -0.00044 2.06949 R40 2.63083 0.00140 -0.00030 0.00509 0.00480 2.63563 R41 3.33279 0.00046 0.00003 0.00131 0.00135 3.33414 R42 2.67468 -0.00267 0.00006 -0.00625 -0.00619 2.66849 R43 2.04020 -0.00100 0.00055 -0.00680 -0.00624 2.03396 R44 3.26219 -0.00029 0.00012 -0.00182 -0.00171 3.26048 R45 2.58743 0.00130 0.00009 0.00167 0.00175 2.58918 R46 2.04467 0.00002 0.00000 0.00002 0.00003 2.04470 R47 2.04947 0.00025 -0.00002 0.00079 0.00077 2.05024 R48 2.62486 -0.00002 0.00000 -0.00004 -0.00004 2.62482 R49 3.33334 -0.00006 0.00000 -0.00020 -0.00020 3.33315 R50 2.67583 -0.00006 0.00000 -0.00015 -0.00014 2.67568 R51 2.05137 0.00002 0.00000 0.00007 0.00007 2.05144 R52 2.58929 0.00007 0.00000 0.00015 0.00015 2.58944 R53 2.04911 0.00000 0.00000 -0.00001 -0.00001 2.04910 R54 3.26452 -0.00003 0.00000 -0.00012 -0.00011 3.26440 R55 2.04477 0.00000 0.00000 0.00001 0.00001 2.04478 A1 1.86005 0.00017 0.00002 0.00013 0.00015 1.86020 A2 2.19533 -0.00021 -0.00001 -0.00054 -0.00054 2.19479 A3 2.22752 0.00004 -0.00001 0.00044 0.00043 2.22795 A4 1.91482 0.00068 -0.00005 0.00274 0.00269 1.91750 A5 2.48785 -0.00052 -0.00013 -0.00175 -0.00187 2.48599 A6 1.88052 -0.00016 0.00018 -0.00099 -0.00082 1.87970 A7 1.92282 -0.00071 -0.00045 0.00114 0.00065 1.92346 A8 1.88453 -0.00118 -0.00001 -0.00391 -0.00392 1.88061 A9 2.47583 0.00189 0.00046 0.00274 0.00322 2.47905 A10 2.29094 0.00012 -0.00004 0.00086 0.00082 2.29177 A11 1.94297 -0.00006 0.00005 -0.00094 -0.00089 1.94209 A12 2.04905 -0.00006 -0.00001 0.00004 0.00003 2.04908 A13 1.99360 -0.00002 0.00000 -0.00011 -0.00011 1.99349 A14 1.84949 -0.00002 0.00001 -0.00043 -0.00043 1.84907 A15 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0.00000 -0.00002 0.00115 0.00117 -3.13633 D119 -3.12205 -0.00009 -0.00014 -0.00673 -0.00701 -3.12907 D120 0.01797 -0.00007 -0.00010 -0.00395 -0.00410 0.01387 D121 -0.00082 -0.00016 0.00017 -0.01020 -0.01018 -0.01099 D122 3.13865 -0.00007 0.00006 -0.00429 -0.00425 3.13440 D123 -0.00248 0.00013 -0.00009 0.00865 0.00870 0.00622 D124 3.14068 0.00012 -0.00014 0.00588 0.00579 -3.13672 D125 3.14147 0.00003 0.00002 0.00207 0.00213 -3.13958 D126 0.00145 0.00001 -0.00002 -0.00070 -0.00079 0.00066 D127 3.10938 0.00000 0.00001 0.00010 0.00010 3.10948 D128 -0.02008 0.00000 0.00001 -0.00014 -0.00013 -0.02021 D129 0.00235 0.00000 0.00000 0.00004 0.00005 0.00239 D130 -3.12711 0.00000 0.00000 -0.00019 -0.00019 -3.12730 D131 -3.10591 0.00000 -0.00001 -0.00017 -0.00018 -3.10609 D132 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D133 -0.00437 0.00000 0.00000 0.00011 0.00011 -0.00427 D134 3.13781 0.00000 0.00000 -0.00003 -0.00004 3.13777 D135 3.12474 0.00001 0.00000 0.00034 0.00034 3.12508 D136 -0.01627 0.00000 0.00000 0.00020 0.00020 -0.01607 D137 0.00433 0.00000 0.00000 -0.00021 -0.00021 0.00412 D138 3.14119 0.00000 0.00000 -0.00013 -0.00013 3.14105 D139 -3.13785 0.00000 0.00000 -0.00007 -0.00007 -3.13792 D140 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D141 -0.00253 0.00000 0.00000 0.00020 0.00020 -0.00233 D142 -3.13986 0.00000 0.00000 0.00013 0.00013 -3.13973 Item Value Threshold Converged? Maximum Force 0.015689 0.000450 NO RMS Force 0.001620 0.000300 NO Maximum Displacement 0.295887 0.001800 NO RMS Displacement 0.062527 0.001200 NO Predicted change in Energy=-1.705858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659017 0.437620 -0.146653 2 6 0 -0.304133 0.677879 0.100861 3 6 0 0.432396 -0.528548 -0.034373 4 7 0 -1.777723 -0.924041 -0.423022 5 8 0 -0.374165 -2.777095 -0.608922 6 6 0 -2.949140 -1.753226 -0.708287 7 6 0 -3.427779 -2.605941 0.486697 8 1 0 -2.651301 -2.425690 -1.518555 9 1 0 -3.756553 -1.126180 -1.088388 10 6 0 -4.565832 -3.525342 0.020402 11 1 0 -5.438547 -2.943901 -0.305631 12 1 0 -4.892410 -4.182076 0.834382 13 1 0 -4.252732 -4.161001 -0.816278 14 6 0 -3.848667 -1.767601 1.699912 15 1 0 -2.577480 -3.235235 0.776471 16 1 0 -4.723260 -1.145314 1.474178 17 1 0 -3.042679 -1.106525 2.036675 18 1 0 -4.112969 -2.419665 2.540515 19 6 0 0.626458 1.722999 0.447793 20 7 0 1.904470 1.069440 0.498385 21 6 0 1.791459 -0.293318 0.196973 22 8 0 0.501740 2.921923 0.697190 23 6 0 3.050373 1.913257 0.846196 24 6 0 3.617763 2.736755 -0.329830 25 1 0 2.688674 2.603387 1.613988 26 1 0 3.826443 1.304484 1.305777 27 6 0 4.703282 3.684508 0.200774 28 1 0 4.314672 4.340959 0.988182 29 1 0 5.091049 4.320266 -0.602900 30 1 0 5.551883 3.124776 0.616984 31 6 0 4.148555 1.866657 -1.476094 32 1 0 2.788713 3.345855 -0.709263 33 1 0 5.009446 1.263824 -1.160090 34 1 0 4.476086 2.495090 -2.312275 35 1 0 3.382204 1.183061 -1.856492 36 6 0 2.858407 -1.273756 0.156996 37 6 0 4.229871 -1.107761 0.348746 38 16 0 2.517543 -2.969819 -0.189580 39 6 0 4.186822 -3.381398 -0.044630 40 6 0 4.978961 -2.299605 0.237348 41 1 0 4.694559 -0.159306 0.556047 42 1 0 6.055474 -2.351283 0.362030 43 6 0 -2.707768 1.432029 -0.140938 44 6 0 -2.512564 2.764412 0.199589 45 6 0 -3.681202 3.556469 0.091278 46 1 0 -1.542059 3.142200 0.505964 47 6 0 -4.772440 2.845630 -0.334817 48 1 0 -3.710136 4.615776 0.321112 49 16 0 -4.390591 1.183044 -0.606981 50 1 0 -5.782166 3.196522 -0.502626 51 6 0 -0.500063 -1.577867 -0.379120 52 1 0 4.489572 -4.411140 -0.181449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2195561 0.1137402 0.0786201 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2970.8327322223 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.50D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001861 0.000849 0.000827 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12666216 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035161 -0.000524740 -0.000053303 2 6 0.000996973 0.000177305 0.000470497 3 6 0.000692905 0.000343865 -0.000183882 4 7 -0.000317646 0.000834765 -0.000036276 5 8 0.000245989 0.000413993 0.000239201 6 6 0.000118859 -0.000083536 0.000124359 7 6 -0.000033333 -0.000012075 0.000027017 8 1 -0.000003585 -0.000026082 0.000015058 9 1 -0.000006137 0.000043107 -0.000029233 10 6 -0.000004568 0.000002188 0.000012286 11 1 0.000003717 0.000003347 -0.000003090 12 1 -0.000006311 -0.000006448 -0.000002586 13 1 -0.000001687 -0.000012116 -0.000000743 14 6 0.000014396 0.000011052 -0.000003509 15 1 0.000000767 0.000026982 -0.000027002 16 1 0.000001589 -0.000000182 0.000000639 17 1 -0.000003472 0.000001174 -0.000006990 18 1 -0.000006981 -0.000008192 -0.000000831 19 6 0.000416649 0.000100757 0.001390861 20 7 0.000355508 0.002347989 -0.001044759 21 6 -0.004895126 -0.005493495 -0.000197824 22 8 0.000174735 0.000500336 -0.000331259 23 6 0.000565987 -0.001631299 -0.000521562 24 6 0.000404689 -0.000411654 0.000603946 25 1 -0.000547570 0.000151075 -0.000777495 26 1 0.000165226 -0.001268327 0.001276643 27 6 -0.000095506 0.000212437 -0.000059209 28 1 0.000026233 -0.000070801 0.000001387 29 1 0.000047275 -0.000004981 -0.000006010 30 1 -0.000022317 -0.000007979 -0.000033921 31 6 -0.000041510 0.000804698 -0.000546248 32 1 -0.000264873 0.000133608 -0.000231804 33 1 -0.000158088 0.000775938 -0.000764262 34 1 0.000036503 0.000088968 -0.000040527 35 1 0.000236377 -0.000037201 0.000038744 36 6 0.005768978 0.007561652 0.001035210 37 6 -0.004061826 -0.000246799 0.000520323 38 16 0.000761474 -0.000829521 0.000822363 39 6 -0.001316650 -0.002057491 -0.000845701 40 6 -0.000236483 -0.000921866 0.000204937 41 1 0.000705665 0.000796792 0.000208888 42 1 -0.000444199 0.000121231 -0.000080363 43 6 0.000113091 0.000092772 -0.000063166 44 6 -0.000074379 0.000085620 -0.000016190 45 6 -0.000041639 -0.000036091 -0.000001037 46 1 0.000003180 -0.000021342 0.000023613 47 6 -0.000020391 -0.000001209 -0.000012386 48 1 -0.000011915 -0.000004180 -0.000006501 49 16 0.000041928 -0.000044694 -0.000024706 50 1 -0.000009636 0.000000161 0.000003116 51 6 0.000415487 -0.001609613 -0.000848920 52 1 0.000346806 -0.000259901 -0.000217793 ------------------------------------------------------------------- Cartesian Forces: Max 0.007561652 RMS 0.001133382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004290190 RMS 0.000701712 Search for a local minimum. Step number 4 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 3 4 DE= -1.69D-03 DEPred=-1.71D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.5227D-01 6.3318D-01 Trust test= 9.88D-01 RLast= 2.11D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00296 0.00296 0.00320 Eigenvalues --- 0.00321 0.00852 0.01021 0.01213 0.01255 Eigenvalues --- 0.01382 0.01385 0.01487 0.01492 0.01522 Eigenvalues --- 0.01553 0.01556 0.01629 0.01631 0.01638 Eigenvalues --- 0.01706 0.01767 0.01801 0.01928 0.02020 Eigenvalues --- 0.02023 0.02093 0.02099 0.02115 0.02117 Eigenvalues --- 0.02190 0.02263 0.02271 0.03390 0.03437 Eigenvalues --- 0.03913 0.04009 0.04554 0.04555 0.05007 Eigenvalues --- 0.05013 0.05337 0.05342 0.05362 0.05371 Eigenvalues --- 0.05394 0.05395 0.05487 0.05493 0.05525 Eigenvalues --- 0.05539 0.09682 0.09724 0.11887 0.13036 Eigenvalues --- 0.13993 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16015 0.16515 0.16683 Eigenvalues --- 0.17180 0.17250 0.18314 0.22000 0.22070 Eigenvalues --- 0.22127 0.22967 0.23771 0.24116 0.24856 Eigenvalues --- 0.24982 0.24986 0.24987 0.24990 0.24996 Eigenvalues --- 0.24998 0.24999 0.24999 0.25747 0.28158 Eigenvalues --- 0.28345 0.28688 0.28901 0.28917 0.28917 Eigenvalues --- 0.29090 0.29094 0.31946 0.32040 0.33890 Eigenvalues --- 0.33890 0.34037 0.34038 0.34038 0.34074 Eigenvalues --- 0.34078 0.34079 0.34105 0.34106 0.34164 Eigenvalues --- 0.34164 0.34188 0.34189 0.34330 0.34331 Eigenvalues --- 0.34669 0.34749 0.35131 0.35334 0.35437 Eigenvalues --- 0.35475 0.35544 0.35749 0.35764 0.36535 Eigenvalues --- 0.36565 0.36833 0.37390 0.38776 0.38848 Eigenvalues --- 0.38886 0.40807 0.41735 0.42084 0.44038 Eigenvalues --- 0.44327 0.44474 0.45192 0.45353 0.46954 Eigenvalues --- 0.49467 0.49656 0.90640 0.90837 1.05138 RFO step: Lambda=-1.72281703D-03 EMin= 2.29997168D-03 Quartic linear search produced a step of 0.00355. Iteration 1 RMS(Cart)= 0.07418339 RMS(Int)= 0.00193954 Iteration 2 RMS(Cart)= 0.00341722 RMS(Int)= 0.00016213 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00016209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64204 0.00032 0.00000 0.00078 0.00078 2.64282 R2 2.63520 0.00004 -0.00001 -0.00130 -0.00130 2.63390 R3 2.73114 0.00005 0.00000 -0.00011 -0.00011 2.73102 R4 2.68330 0.00020 0.00000 0.00054 0.00051 2.68381 R5 2.72451 0.00074 -0.00001 0.00052 0.00054 2.72505 R6 2.64285 -0.00211 0.00001 -0.00314 -0.00317 2.63969 R7 2.73155 0.00001 0.00001 0.00151 0.00151 2.73307 R8 2.76517 -0.00005 0.00000 -0.00031 -0.00031 2.76485 R9 2.71347 0.00041 0.00001 0.00241 0.00243 2.71590 R10 2.31968 -0.00043 -0.00002 -0.00335 -0.00337 2.31631 R11 2.91790 0.00002 0.00000 0.00004 0.00004 2.91794 R12 2.06789 0.00000 0.00000 0.00008 0.00008 2.06797 R13 2.06108 0.00004 0.00000 0.00024 0.00024 2.06132 R14 2.90176 0.00001 0.00000 0.00003 0.00003 2.90179 R15 2.89804 0.00000 0.00000 -0.00008 -0.00008 2.89796 R16 2.07267 -0.00002 0.00000 -0.00005 -0.00005 2.07262 R17 2.07526 0.00000 0.00000 0.00004 0.00004 2.07531 R18 2.07054 0.00001 0.00000 0.00001 0.00001 2.07055 R19 2.07192 0.00001 0.00000 -0.00001 -0.00001 2.07192 R20 2.07277 0.00000 0.00000 0.00004 0.00004 2.07281 R21 2.07013 0.00000 0.00000 -0.00001 -0.00001 2.07013 R22 2.07152 0.00001 0.00000 0.00002 0.00002 2.07154 R23 2.71425 -0.00066 0.00001 -0.00008 -0.00004 2.71421 R24 2.32611 0.00040 0.00000 0.00076 0.00076 2.32687 R25 2.64611 0.00055 -0.00001 0.00056 0.00055 2.64666 R26 2.76836 -0.00069 0.00000 -0.00116 -0.00115 2.76721 R27 2.73928 -0.00181 0.00000 -0.00387 -0.00387 2.73541 R28 2.91724 0.00167 0.00000 0.00533 0.00533 2.92257 R29 2.06716 -0.00030 0.00000 -0.00129 -0.00129 2.06587 R30 2.05633 0.00135 0.00001 0.00460 0.00461 2.06095 R31 2.90190 0.00001 0.00000 0.00007 0.00007 2.90197 R32 2.89858 0.00012 0.00000 0.00046 0.00046 2.89904 R33 2.07207 0.00035 0.00000 0.00071 0.00071 2.07278 R34 2.07178 -0.00005 0.00000 -0.00025 -0.00025 2.07153 R35 2.07047 0.00002 0.00000 0.00004 0.00004 2.07051 R36 2.07582 -0.00003 0.00000 0.00023 0.00023 2.07605 R37 2.07388 -0.00076 0.00000 -0.00155 -0.00155 2.07234 R38 2.07130 0.00009 0.00000 0.00018 0.00018 2.07148 R39 2.06949 -0.00016 0.00000 -0.00077 -0.00077 2.06872 R40 2.63563 -0.00318 0.00002 -0.00317 -0.00311 2.63252 R41 3.33414 0.00173 0.00000 0.00645 0.00649 3.34063 R42 2.66849 0.00216 -0.00002 0.00111 0.00109 2.66958 R43 2.03396 0.00105 -0.00002 -0.00243 -0.00245 2.03151 R44 3.26048 -0.00172 -0.00001 -0.00648 -0.00652 3.25396 R45 2.58918 0.00074 0.00001 0.00251 0.00247 2.59165 R46 2.04470 0.00037 0.00000 0.00106 0.00106 2.04577 R47 2.05024 -0.00046 0.00000 -0.00077 -0.00077 2.04947 R48 2.62482 0.00004 0.00000 0.00007 0.00007 2.62489 R49 3.33315 0.00000 0.00000 -0.00014 -0.00014 3.33300 R50 2.67568 0.00005 0.00000 0.00003 0.00003 2.67571 R51 2.05144 0.00000 0.00000 0.00005 0.00005 2.05149 R52 2.58944 -0.00001 0.00000 0.00007 0.00008 2.58952 R53 2.04910 0.00000 0.00000 -0.00002 -0.00002 2.04909 R54 3.26440 -0.00003 0.00000 -0.00020 -0.00020 3.26421 R55 2.04478 0.00001 0.00000 0.00003 0.00003 2.04481 A1 1.86020 0.00031 0.00000 0.00133 0.00132 1.86152 A2 2.19479 0.00018 0.00000 0.00040 0.00040 2.19519 A3 2.22795 -0.00049 0.00000 -0.00168 -0.00168 2.22627 A4 1.91750 -0.00081 0.00001 -0.00148 -0.00148 1.91603 A5 2.48599 0.00024 -0.00001 0.00000 0.00003 2.48601 A6 1.87970 0.00057 0.00000 0.00147 0.00145 1.88114 A7 1.92346 -0.00057 0.00000 -0.00094 -0.00102 1.92244 A8 1.88061 0.00096 -0.00001 0.00148 0.00148 1.88209 A9 2.47905 -0.00039 0.00001 -0.00047 -0.00041 2.47865 A10 2.29177 -0.00006 0.00000 0.00034 0.00034 2.29210 A11 1.94209 0.00025 0.00000 0.00032 0.00032 1.94240 A12 2.04908 -0.00020 0.00000 -0.00077 -0.00078 2.04831 A13 1.99349 -0.00003 0.00000 -0.00025 -0.00025 1.99325 A14 1.84907 0.00003 0.00000 0.00003 0.00003 1.84909 A15 1.91218 -0.00002 0.00000 -0.00024 -0.00024 1.91194 A16 1.89447 -0.00001 0.00000 0.00001 0.00001 1.89447 A17 1.93663 0.00003 0.00000 0.00027 0.00028 1.93690 A18 1.87207 0.00000 0.00000 0.00020 0.00020 1.87227 A19 1.90221 0.00003 0.00000 0.00022 0.00022 1.90243 A20 1.97733 -0.00001 0.00000 -0.00005 -0.00005 1.97728 A21 1.85563 -0.00002 0.00000 -0.00037 -0.00037 1.85526 A22 1.94350 -0.00001 0.00000 -0.00001 -0.00001 1.94349 A23 1.88732 0.00000 0.00000 0.00016 0.00016 1.88748 A24 1.89379 0.00001 0.00000 0.00005 0.00005 1.89383 A25 1.94134 -0.00001 0.00000 -0.00007 -0.00007 1.94126 A26 1.93284 0.00001 0.00000 0.00005 0.00005 1.93289 A27 1.94681 0.00001 0.00000 0.00002 0.00002 1.94683 A28 1.87658 0.00000 0.00000 0.00003 0.00003 1.87661 A29 1.88320 0.00000 0.00000 0.00005 0.00005 1.88325 A30 1.88024 -0.00001 0.00000 -0.00008 -0.00008 1.88016 A31 1.94568 0.00001 0.00000 0.00006 0.00006 1.94574 A32 1.95105 0.00000 0.00000 -0.00005 -0.00005 1.95100 A33 1.92585 -0.00001 0.00000 0.00001 0.00001 1.92586 A34 1.88342 0.00000 0.00000 0.00001 0.00001 1.88343 A35 1.87867 0.00000 0.00000 -0.00002 -0.00002 1.87866 A36 1.87614 0.00001 0.00000 -0.00001 -0.00001 1.87613 A37 1.82652 -0.00077 0.00000 -0.00184 -0.00199 1.82454 A38 2.33147 0.00058 0.00000 0.00149 0.00131 2.33278 A39 2.12493 0.00020 0.00000 0.00107 0.00090 2.12583 A40 1.94276 -0.00007 0.00001 0.00050 0.00028 1.94303 A41 2.02892 0.00042 0.00002 0.00207 0.00187 2.03079 A42 2.31151 -0.00036 -0.00003 -0.00268 -0.00293 2.30857 A43 1.85223 0.00084 -0.00001 0.00112 0.00104 1.85327 A44 2.21049 0.00136 0.00017 0.03081 0.03101 2.24150 A45 2.22029 -0.00221 -0.00016 -0.03202 -0.03215 2.18815 A46 1.99752 0.00149 0.00001 0.00969 0.00946 2.00698 A47 1.84564 -0.00056 0.00000 -0.01720 -0.01726 1.82838 A48 1.91335 -0.00124 -0.00003 0.00030 -0.00014 1.91322 A49 1.89619 -0.00184 0.00001 -0.02103 -0.02095 1.87524 A50 1.93698 0.00168 0.00000 0.02480 0.02466 1.96164 A51 1.86746 0.00027 0.00000 0.00032 0.00046 1.86792 A52 1.90267 -0.00092 0.00000 0.00073 0.00061 1.90329 A53 1.97565 0.00281 -0.00001 0.02192 0.02192 1.99757 A54 1.85672 -0.00083 0.00000 -0.00913 -0.00906 1.84766 A55 1.94303 -0.00103 0.00000 -0.00127 -0.00142 1.94162 A56 1.88725 0.00068 0.00000 -0.00426 -0.00429 1.88296 A57 1.89458 -0.00075 0.00000 -0.00952 -0.00947 1.88511 A58 1.94674 0.00000 0.00000 0.00001 0.00000 1.94674 A59 1.93355 0.00005 0.00000 0.00075 0.00075 1.93430 A60 1.94178 -0.00006 0.00000 -0.00043 -0.00042 1.94135 A61 1.88056 0.00001 0.00000 0.00063 0.00063 1.88119 A62 1.88263 0.00001 0.00000 -0.00034 -0.00035 1.88228 A63 1.87569 -0.00002 0.00000 -0.00063 -0.00063 1.87506 A64 1.94752 0.00057 0.00000 0.00449 0.00449 1.95200 A65 1.92653 -0.00028 0.00000 -0.00256 -0.00256 1.92397 A66 1.95144 0.00020 0.00000 0.00255 0.00254 1.95398 A67 1.87570 -0.00038 -0.00001 -0.00596 -0.00597 1.86973 A68 1.88187 -0.00016 0.00000 0.00078 0.00075 1.88262 A69 1.87760 0.00000 0.00000 0.00031 0.00032 1.87792 A70 2.26462 0.00429 0.00016 0.05253 0.05230 2.31692 A71 2.10995 -0.00408 -0.00017 -0.05184 -0.05230 2.05765 A72 1.90857 -0.00021 0.00001 -0.00030 -0.00051 1.90807 A73 1.99362 -0.00056 0.00002 0.00056 0.00062 1.99424 A74 2.16024 0.00056 0.00007 0.01656 0.01659 2.17683 A75 2.12930 0.00001 -0.00008 -0.01715 -0.01726 2.11204 A76 1.59669 0.00128 -0.00004 -0.00082 -0.00085 1.59584 A77 1.96958 -0.00183 0.00006 0.00253 0.00251 1.97209 A78 2.07957 0.00115 -0.00002 0.00074 0.00075 2.08032 A79 2.23403 0.00068 -0.00003 -0.00325 -0.00325 2.23078 A80 1.95621 0.00133 -0.00005 -0.00161 -0.00170 1.95450 A81 2.16216 -0.00075 0.00002 -0.00093 -0.00090 2.16126 A82 2.16482 -0.00058 0.00003 0.00255 0.00260 2.16742 A83 2.16397 0.00038 0.00000 0.00118 0.00118 2.16515 A84 2.20701 -0.00036 0.00000 -0.00133 -0.00133 2.20568 A85 1.91162 -0.00002 0.00000 0.00019 0.00019 1.91181 A86 1.98433 -0.00003 0.00000 -0.00021 -0.00021 1.98412 A87 2.12781 0.00000 0.00000 -0.00016 -0.00016 2.12765 A88 2.17097 0.00003 0.00000 0.00039 0.00039 2.17136 A89 1.97239 0.00003 0.00000 0.00001 0.00001 1.97240 A90 2.15591 0.00000 0.00000 0.00008 0.00008 2.15599 A91 2.15489 -0.00003 0.00000 -0.00009 -0.00009 2.15480 A92 1.95221 -0.00003 0.00000 0.00008 0.00008 1.95230 A93 2.24354 0.00001 0.00000 -0.00007 -0.00007 2.24347 A94 2.08742 0.00001 0.00000 -0.00001 -0.00001 2.08741 A95 1.60421 0.00004 0.00000 -0.00007 -0.00007 1.60414 A96 1.82424 -0.00071 0.00001 -0.00167 -0.00168 1.82256 A97 2.32910 0.00001 0.00000 -0.00114 -0.00116 2.32794 A98 2.12985 0.00071 0.00000 0.00283 0.00282 2.13266 D1 0.01149 0.00007 0.00001 0.00588 0.00590 0.01739 D2 -3.13083 -0.00001 0.00001 0.00302 0.00306 -3.12777 D3 -3.10778 0.00007 0.00001 0.00385 0.00385 -3.10393 D4 0.03309 -0.00002 0.00000 0.00099 0.00101 0.03410 D5 3.10020 -0.00011 -0.00001 -0.00778 -0.00779 3.09240 D6 -0.01617 -0.00005 0.00000 -0.00215 -0.00215 -0.01832 D7 -0.06428 -0.00009 0.00000 -0.00566 -0.00566 -0.06995 D8 3.10254 -0.00003 0.00000 -0.00003 -0.00002 3.10252 D9 -0.07454 -0.00004 0.00000 -0.00143 -0.00143 -0.07596 D10 3.02662 -0.00001 0.00000 -0.00015 -0.00015 3.02647 D11 3.09409 -0.00005 0.00000 -0.00394 -0.00395 3.09014 D12 -0.08794 -0.00003 0.00000 -0.00266 -0.00267 -0.09061 D13 3.12994 0.00007 -0.00003 -0.00214 -0.00218 3.12776 D14 -0.00279 -0.00007 -0.00001 -0.00739 -0.00742 -0.01021 D15 -0.01119 0.00012 -0.00003 -0.00031 -0.00036 -0.01155 D16 3.13926 -0.00002 -0.00001 -0.00556 -0.00560 3.13367 D17 -3.13745 0.00039 -0.00001 0.02131 0.02130 -3.11615 D18 0.02907 -0.00026 0.00002 -0.01321 -0.01318 0.01589 D19 0.00343 0.00031 -0.00001 0.01849 0.01849 0.02192 D20 -3.11323 -0.00035 0.00002 -0.01604 -0.01599 -3.12923 D21 0.01428 -0.00052 0.00006 -0.01861 -0.01855 -0.00426 D22 3.13655 -0.00071 0.00006 -0.02340 -0.02340 3.11314 D23 -3.14103 -0.00028 0.00003 -0.01047 -0.01043 3.13172 D24 -0.01877 -0.00047 0.00004 -0.01526 -0.01529 -0.03406 D25 -0.00674 0.00005 0.00001 0.00576 0.00579 -0.00095 D26 3.13305 0.00015 0.00004 0.01521 0.01525 -3.13489 D27 -3.13481 -0.00017 0.00004 -0.00225 -0.00221 -3.13702 D28 0.00498 -0.00007 0.00007 0.00720 0.00725 0.01223 D29 -1.77879 0.00004 0.00001 0.00531 0.00532 -1.77347 D30 2.42013 0.00005 0.00001 0.00543 0.00544 2.42558 D31 0.40594 0.00004 0.00001 0.00530 0.00531 0.41125 D32 1.33632 -0.00001 0.00000 -0.00058 -0.00058 1.33574 D33 -0.74794 -0.00001 0.00000 -0.00047 -0.00047 -0.74841 D34 -2.76214 -0.00002 0.00000 -0.00060 -0.00060 -2.76273 D35 0.01426 0.00000 -0.00001 -0.00229 -0.00230 0.01196 D36 -3.12578 -0.00009 -0.00003 -0.01038 -0.01042 -3.13620 D37 -3.10598 0.00005 0.00000 0.00246 0.00246 -3.10353 D38 0.03716 -0.00004 -0.00002 -0.00563 -0.00566 0.03149 D39 -3.04493 -0.00002 0.00000 -0.00121 -0.00121 -3.04614 D40 1.06411 -0.00002 0.00000 -0.00132 -0.00132 1.06278 D41 -1.01435 -0.00001 0.00000 -0.00111 -0.00111 -1.01546 D42 -0.98643 0.00000 0.00000 -0.00132 -0.00133 -0.98775 D43 3.12261 0.00000 0.00000 -0.00144 -0.00144 3.12117 D44 1.04415 0.00000 0.00000 -0.00122 -0.00122 1.04293 D45 1.06651 0.00001 0.00000 -0.00092 -0.00092 1.06559 D46 -1.10764 0.00001 0.00000 -0.00103 -0.00103 -1.10867 D47 3.09709 0.00001 0.00000 -0.00081 -0.00082 3.09628 D48 -1.10783 0.00000 0.00000 0.00052 0.00053 -1.10730 D49 3.08962 0.00000 0.00000 0.00050 0.00050 3.09013 D50 0.99566 0.00000 0.00000 0.00055 0.00055 0.99622 D51 1.08606 0.00000 0.00000 0.00061 0.00061 1.08667 D52 -0.99967 0.00000 0.00000 0.00059 0.00059 -0.99909 D53 -3.09363 0.00000 0.00000 0.00064 0.00064 -3.09299 D54 -3.11805 0.00001 0.00000 0.00076 0.00076 -3.11729 D55 1.07940 0.00001 0.00000 0.00074 0.00074 1.08014 D56 -1.01455 0.00001 0.00000 0.00079 0.00079 -1.01376 D57 1.12283 0.00002 0.00000 0.00003 0.00002 1.12286 D58 -0.98689 0.00002 0.00000 0.00001 0.00000 -0.98689 D59 -3.07378 0.00001 0.00000 0.00005 0.00005 -3.07373 D60 -1.02876 -0.00001 0.00000 -0.00021 -0.00022 -1.02898 D61 -3.13849 -0.00001 0.00000 -0.00023 -0.00024 -3.13872 D62 1.05781 -0.00001 0.00000 -0.00019 -0.00019 1.05762 D63 -3.10398 -0.00001 0.00000 -0.00044 -0.00044 -3.10442 D64 1.06948 -0.00001 0.00000 -0.00046 -0.00046 1.06902 D65 -1.01741 -0.00001 0.00000 -0.00041 -0.00042 -1.01782 D66 0.00545 -0.00065 0.00005 -0.03104 -0.03098 -0.02553 D67 -3.13351 -0.00030 0.00012 0.00373 0.00393 -3.12958 D68 3.12580 -0.00009 0.00002 -0.00162 -0.00162 3.12419 D69 -0.01315 0.00026 0.00009 0.03315 0.03329 0.02014 D70 -0.01219 0.00072 -0.00007 0.03115 0.03112 0.01893 D71 -3.13431 0.00086 -0.00008 0.03506 0.03488 -3.09943 D72 3.12620 0.00030 -0.00015 -0.01110 -0.01115 3.11505 D73 0.00408 0.00044 -0.00016 -0.00719 -0.00738 -0.00330 D74 -1.41637 0.00206 -0.00024 0.06315 0.06290 -1.35348 D75 0.67005 0.00026 -0.00022 0.03091 0.03069 0.70074 D76 2.67763 -0.00031 -0.00023 0.02239 0.02221 2.69984 D77 1.72855 0.00250 -0.00016 0.10704 0.10684 1.83539 D78 -2.46822 0.00070 -0.00014 0.07480 0.07464 -2.39358 D79 -0.46064 0.00013 -0.00014 0.06627 0.06616 -0.39448 D80 3.11605 0.00056 -0.00004 0.02284 0.02262 3.13866 D81 -0.01467 -0.00008 -0.00014 -0.02825 -0.02823 -0.04290 D82 -0.04886 0.00038 -0.00003 0.01764 0.01745 -0.03141 D83 3.10361 -0.00026 -0.00013 -0.03345 -0.03340 3.07021 D84 3.03339 -0.00060 -0.00002 -0.01360 -0.01374 3.01965 D85 -1.07710 -0.00064 -0.00002 0.00092 0.00085 -1.07625 D86 1.00208 -0.00049 -0.00002 -0.00415 -0.00427 0.99781 D87 0.97552 0.00046 -0.00003 0.01666 0.01653 0.99205 D88 -3.13497 0.00042 -0.00004 0.03118 0.03113 -3.10385 D89 -1.05579 0.00057 -0.00004 0.02611 0.02601 -1.02978 D90 -1.07306 0.00027 -0.00004 0.01468 0.01476 -1.05830 D91 1.09964 0.00023 -0.00005 0.02921 0.02935 1.12899 D92 -3.10436 0.00038 -0.00005 0.02414 0.02423 -3.08013 D93 -0.99663 0.00114 -0.00001 0.01583 0.01580 -0.98083 D94 -3.09142 0.00109 -0.00001 0.01453 0.01449 -3.07693 D95 1.10639 0.00111 -0.00001 0.01510 0.01507 1.12146 D96 3.09481 -0.00107 0.00000 -0.01194 -0.01191 3.08290 D97 1.00002 -0.00112 0.00000 -0.01325 -0.01322 0.98680 D98 -1.08535 -0.00110 0.00000 -0.01267 -0.01264 -1.09800 D99 1.01508 0.00004 0.00000 0.00316 0.00316 1.01824 D100 -1.07972 -0.00001 0.00000 0.00185 0.00185 -1.07786 D101 3.11810 0.00001 0.00000 0.00243 0.00243 3.12053 D102 -1.12444 -0.00035 0.00000 -0.04591 -0.04594 -1.17038 D103 3.07427 -0.00006 0.00001 -0.03963 -0.03966 3.03462 D104 0.98485 -0.00001 0.00000 -0.03997 -0.04000 0.94485 D105 1.02615 -0.00026 -0.00001 -0.02953 -0.02953 0.99662 D106 -1.05832 0.00003 0.00000 -0.02325 -0.02324 -1.08156 D107 3.13544 0.00008 -0.00001 -0.02360 -0.02359 3.11185 D108 3.10151 -0.00052 0.00000 -0.04153 -0.04152 3.05999 D109 1.01703 -0.00023 0.00000 -0.03525 -0.03523 0.98180 D110 -1.07239 -0.00018 -0.00001 -0.03559 -0.03558 -1.10797 D111 3.13969 -0.00017 -0.00011 -0.02698 -0.02823 3.11147 D112 -0.01069 -0.00030 -0.00009 -0.03213 -0.03311 -0.04380 D113 -0.01179 0.00039 -0.00002 0.01918 0.01910 0.00731 D114 3.12101 0.00026 0.00000 0.01403 0.01422 3.13523 D115 -3.13776 0.00012 0.00012 0.02122 0.01934 -3.11842 D116 0.01270 -0.00044 0.00003 -0.02080 -0.02062 -0.00793 D117 0.00392 -0.00007 -0.00001 -0.00614 -0.00628 -0.00236 D118 -3.13633 -0.00019 0.00000 -0.01109 -0.01100 3.13585 D119 -3.12907 0.00005 -0.00002 -0.00128 -0.00178 -3.13085 D120 0.01387 -0.00007 -0.00001 -0.00623 -0.00650 0.00737 D121 -0.01099 0.00044 -0.00004 0.01816 0.01791 0.00691 D122 3.13440 0.00027 -0.00002 0.01288 0.01277 -3.13602 D123 0.00622 -0.00029 0.00003 -0.01043 -0.01020 -0.00398 D124 -3.13672 -0.00017 0.00002 -0.00547 -0.00546 3.14101 D125 -3.13958 -0.00010 0.00001 -0.00457 -0.00450 3.13910 D126 0.00066 0.00002 0.00000 0.00039 0.00023 0.00090 D127 3.10948 0.00002 0.00000 0.00146 0.00146 3.11094 D128 -0.02021 0.00000 0.00000 0.00012 0.00012 -0.02009 D129 0.00239 0.00001 0.00000 0.00041 0.00041 0.00280 D130 -3.12730 -0.00002 0.00000 -0.00093 -0.00094 -3.12823 D131 -3.10609 -0.00003 0.00000 -0.00153 -0.00153 -3.10761 D132 -0.00006 0.00000 0.00000 -0.00038 -0.00038 -0.00044 D133 -0.00427 -0.00001 0.00000 -0.00023 -0.00023 -0.00449 D134 3.13777 -0.00001 0.00000 -0.00054 -0.00054 3.13723 D135 3.12508 0.00002 0.00000 0.00115 0.00115 3.12623 D136 -0.01607 0.00001 0.00000 0.00084 0.00084 -0.01523 D137 0.00412 0.00000 0.00000 -0.00007 -0.00007 0.00405 D138 3.14105 -0.00001 0.00000 -0.00037 -0.00037 3.14068 D139 -3.13792 0.00001 0.00000 0.00024 0.00024 -3.13767 D140 -0.00098 0.00000 0.00000 -0.00006 -0.00006 -0.00104 D141 -0.00233 0.00000 0.00000 0.00026 0.00026 -0.00207 D142 -3.13973 0.00001 0.00000 0.00053 0.00053 -3.13920 Item Value Threshold Converged? Maximum Force 0.004290 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.478232 0.001800 NO RMS Displacement 0.074773 0.001200 NO Predicted change in Energy=-9.208904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645517 0.438228 -0.149144 2 6 0 -0.287205 0.662456 0.096950 3 6 0 0.436663 -0.548859 -0.063451 4 7 0 -1.779996 -0.917862 -0.441730 5 8 0 -0.394678 -2.784300 -0.647453 6 6 0 -2.961806 -1.732642 -0.724774 7 6 0 -3.439253 -2.590867 0.466766 8 1 0 -2.677175 -2.401027 -1.543178 9 1 0 -3.765784 -1.093939 -1.092921 10 6 0 -4.591391 -3.493732 0.002700 11 1 0 -5.460382 -2.899913 -0.310810 12 1 0 -4.918205 -4.153770 0.813918 13 1 0 -4.292579 -4.125692 -0.841963 14 6 0 -3.840089 -1.758950 1.691089 15 1 0 -2.593147 -3.231702 0.743113 16 1 0 -4.709738 -1.125072 1.478807 17 1 0 -3.023862 -1.109844 2.026464 18 1 0 -4.104098 -2.415622 2.528202 19 6 0 0.654366 1.693880 0.456209 20 7 0 1.929071 1.032032 0.462746 21 6 0 1.797500 -0.329756 0.163129 22 8 0 0.544564 2.893088 0.713126 23 6 0 3.087150 1.855203 0.817078 24 6 0 3.597195 2.784649 -0.308896 25 1 0 2.736916 2.491722 1.633960 26 1 0 3.876775 1.221345 1.222220 27 6 0 4.690096 3.703574 0.256244 28 1 0 4.329247 4.274207 1.119861 29 1 0 5.026778 4.420036 -0.501260 30 1 0 5.568300 3.126687 0.576995 31 6 0 4.082422 2.051800 -1.566261 32 1 0 2.742315 3.411573 -0.590448 33 1 0 4.990155 1.467542 -1.373216 34 1 0 4.324374 2.772797 -2.355710 35 1 0 3.322315 1.370529 -1.961884 36 6 0 2.880079 -1.290286 0.136537 37 6 0 4.252840 -1.173849 0.342968 38 16 0 2.474706 -2.985342 -0.159291 39 6 0 4.125756 -3.451113 -0.010600 40 6 0 4.958198 -2.394898 0.258290 41 1 0 4.766410 -0.249988 0.538966 42 1 0 6.031401 -2.482496 0.387796 43 6 0 -2.685283 1.441685 -0.125741 44 6 0 -2.478944 2.767325 0.234142 45 6 0 -3.642198 3.569318 0.141984 46 1 0 -1.504747 3.132826 0.543784 47 6 0 -4.740019 2.872902 -0.291087 48 1 0 -3.662846 4.625105 0.388268 49 16 0 -4.371269 1.212063 -0.589999 50 1 0 -5.747806 3.233563 -0.449689 51 6 0 -0.508137 -1.586507 -0.413249 52 1 0 4.393252 -4.493253 -0.130414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2166591 0.1144299 0.0786597 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2969.0116554270 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.41D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003745 -0.000960 0.002349 Ang= -0.52 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12650479 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107481 -0.000316087 0.000614218 2 6 0.000518950 0.000092656 0.000577440 3 6 0.000451359 -0.002001016 0.000162828 4 7 0.000292913 0.000102460 -0.000664006 5 8 -0.000480286 -0.001338908 -0.000828342 6 6 0.000031842 -0.000010846 -0.000047423 7 6 -0.000044588 -0.000044005 0.000020999 8 1 -0.000055788 -0.000025044 0.000014756 9 1 0.000058248 -0.000172290 -0.000017732 10 6 -0.000002323 0.000030348 -0.000010423 11 1 0.000016993 -0.000021553 0.000002897 12 1 0.000003313 0.000002378 -0.000001195 13 1 -0.000002624 -0.000006616 -0.000011726 14 6 -0.000010303 0.000049368 0.000038101 15 1 -0.000017647 0.000011917 0.000008107 16 1 0.000019934 -0.000024750 0.000001780 17 1 -0.000011137 0.000006815 0.000006408 18 1 -0.000001183 -0.000010414 -0.000009296 19 6 0.001924091 0.000903184 -0.003470949 20 7 -0.002134959 0.002336124 -0.000770333 21 6 0.002812704 0.003658849 0.001036837 22 8 -0.000498279 -0.000201482 0.001339736 23 6 -0.000375293 -0.000587895 0.001678702 24 6 -0.000495027 -0.000301794 -0.000795493 25 1 0.001032685 0.000954472 0.000914532 26 1 -0.000673907 0.000823960 -0.001095653 27 6 0.000265174 -0.000524042 0.000393681 28 1 -0.000022663 0.000044046 0.000017042 29 1 -0.000127188 -0.000065326 -0.000045436 30 1 0.000007630 0.000107218 0.000074506 31 6 0.000074482 -0.000665117 0.000685287 32 1 -0.000036589 -0.000212531 0.000289749 33 1 0.000380519 -0.000756483 0.000629765 34 1 -0.000237015 0.000096207 0.000032897 35 1 -0.000400010 -0.000235364 0.000063882 36 6 -0.001963736 -0.001725824 0.001161859 37 6 -0.002723754 0.001369062 -0.001100622 38 16 0.003520679 -0.000985821 -0.000959860 39 6 0.000723931 -0.003339665 0.000358266 40 6 -0.002646913 -0.001848096 -0.000772545 41 1 0.000441728 0.003517898 -0.000409958 42 1 -0.000274964 0.000124289 -0.000106575 43 6 0.000088377 0.000145638 0.000108399 44 6 -0.000028023 -0.000075657 0.000047963 45 6 -0.000047433 -0.000016742 -0.000017187 46 1 0.000037612 0.000003873 -0.000026246 47 6 -0.000025070 0.000073633 -0.000016247 48 1 -0.000002849 0.000003255 -0.000007712 49 16 0.000003567 0.000133082 0.000003541 50 1 0.000008220 0.000012069 -0.000018664 51 6 0.000171058 0.000903327 0.000913634 52 1 0.000346065 0.000007241 0.000005812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003658849 RMS 0.000958091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006406872 RMS 0.000909373 Search for a local minimum. Step number 5 out of a maximum of 305 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 1 3 4 5 DE= 1.57D-04 DEPred=-9.21D-04 R=-1.71D-01 Trust test=-1.71D-01 RLast= 2.61D-01 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 0 Eigenvalues --- 0.00230 0.00231 0.00296 0.00296 0.00321 Eigenvalues --- 0.00322 0.00852 0.01068 0.01143 0.01254 Eigenvalues --- 0.01381 0.01401 0.01460 0.01488 0.01515 Eigenvalues --- 0.01553 0.01557 0.01617 0.01638 0.01694 Eigenvalues --- 0.01727 0.01786 0.01805 0.01975 0.02020 Eigenvalues --- 0.02024 0.02091 0.02099 0.02111 0.02117 Eigenvalues --- 0.02256 0.02263 0.02291 0.03372 0.03389 Eigenvalues --- 0.03914 0.04491 0.04555 0.04853 0.05013 Eigenvalues --- 0.05075 0.05328 0.05342 0.05371 0.05394 Eigenvalues --- 0.05396 0.05483 0.05492 0.05516 0.05539 Eigenvalues --- 0.05654 0.09723 0.09930 0.12296 0.13035 Eigenvalues --- 0.13808 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16039 0.16518 0.16971 Eigenvalues --- 0.17250 0.17455 0.17972 0.22001 0.22127 Eigenvalues --- 0.22511 0.22853 0.23771 0.24023 0.24668 Eigenvalues --- 0.24981 0.24983 0.24988 0.24993 0.24995 Eigenvalues --- 0.24998 0.24999 0.25267 0.26229 0.28158 Eigenvalues --- 0.28671 0.28688 0.28917 0.28917 0.29083 Eigenvalues --- 0.29090 0.29352 0.31946 0.32134 0.33890 Eigenvalues --- 0.33890 0.34037 0.34038 0.34039 0.34078 Eigenvalues --- 0.34078 0.34089 0.34105 0.34107 0.34164 Eigenvalues --- 0.34165 0.34189 0.34193 0.34330 0.34363 Eigenvalues --- 0.34748 0.34842 0.35170 0.35334 0.35470 Eigenvalues --- 0.35475 0.35714 0.35749 0.35803 0.36536 Eigenvalues --- 0.36579 0.36605 0.37381 0.38681 0.38847 Eigenvalues --- 0.38931 0.40830 0.41735 0.42266 0.43890 Eigenvalues --- 0.44350 0.44504 0.45192 0.45360 0.47313 Eigenvalues --- 0.49467 0.49983 0.90631 0.90852 1.03496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.92489945D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48411 0.51589 Iteration 1 RMS(Cart)= 0.04657738 RMS(Int)= 0.00057143 Iteration 2 RMS(Cart)= 0.00114606 RMS(Int)= 0.00006420 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00006420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64282 -0.00029 -0.00040 0.00030 -0.00010 2.64271 R2 2.63390 0.00027 0.00067 0.00013 0.00080 2.63469 R3 2.73102 0.00017 0.00006 0.00023 0.00029 2.73131 R4 2.68381 0.00072 -0.00026 0.00086 0.00061 2.68441 R5 2.72505 0.00061 -0.00028 0.00186 0.00160 2.72665 R6 2.63969 -0.00070 0.00163 -0.00407 -0.00246 2.63723 R7 2.73307 0.00039 -0.00078 0.00051 -0.00027 2.73280 R8 2.76485 0.00013 0.00016 0.00002 0.00018 2.76504 R9 2.71590 -0.00007 -0.00125 0.00104 -0.00021 2.71569 R10 2.31631 0.00143 0.00174 -0.00036 0.00138 2.31769 R11 2.91794 0.00006 -0.00002 0.00014 0.00012 2.91807 R12 2.06797 -0.00001 -0.00004 0.00001 -0.00003 2.06793 R13 2.06132 -0.00014 -0.00012 -0.00008 -0.00020 2.06112 R14 2.90179 -0.00001 -0.00002 0.00000 -0.00001 2.90178 R15 2.89796 0.00005 0.00004 0.00005 0.00009 2.89805 R16 2.07262 -0.00002 0.00002 -0.00006 -0.00004 2.07258 R17 2.07531 -0.00003 -0.00002 -0.00002 -0.00005 2.07526 R18 2.07055 0.00000 -0.00001 0.00001 0.00000 2.07055 R19 2.07192 0.00001 0.00000 0.00002 0.00002 2.07194 R20 2.07281 -0.00003 -0.00002 -0.00004 -0.00006 2.07276 R21 2.07013 0.00000 0.00000 -0.00001 0.00000 2.07012 R22 2.07154 0.00000 -0.00001 0.00001 0.00001 2.07154 R23 2.71421 -0.00173 0.00002 -0.00246 -0.00244 2.71178 R24 2.32687 0.00013 -0.00039 0.00045 0.00006 2.32692 R25 2.64666 0.00041 -0.00028 0.00111 0.00080 2.64747 R26 2.76721 -0.00057 0.00059 -0.00178 -0.00119 2.76603 R27 2.73541 0.00006 0.00200 -0.00302 -0.00103 2.73438 R28 2.92257 -0.00268 -0.00275 -0.00070 -0.00345 2.91911 R29 2.06587 0.00092 0.00066 0.00060 0.00126 2.06714 R30 2.06095 -0.00136 -0.00238 0.00076 -0.00162 2.05933 R31 2.90197 -0.00002 -0.00004 0.00001 -0.00002 2.90195 R32 2.89904 -0.00048 -0.00024 -0.00047 -0.00071 2.89833 R33 2.07278 -0.00016 -0.00037 0.00037 0.00001 2.07279 R34 2.07153 0.00004 0.00013 -0.00007 0.00006 2.07159 R35 2.07051 -0.00005 -0.00002 -0.00004 -0.00006 2.07045 R36 2.07605 -0.00003 -0.00012 0.00000 -0.00012 2.07593 R37 2.07234 0.00082 0.00080 -0.00016 0.00064 2.07298 R38 2.07148 -0.00001 -0.00009 0.00014 0.00005 2.07153 R39 2.06872 0.00040 0.00040 0.00016 0.00056 2.06928 R40 2.63252 -0.00298 0.00161 -0.00654 -0.00494 2.62757 R41 3.34063 0.00226 -0.00335 0.00732 0.00396 3.34458 R42 2.66958 0.00261 -0.00056 0.00514 0.00458 2.67416 R43 2.03151 0.00315 0.00126 0.00445 0.00571 2.03722 R44 3.25396 -0.00074 0.00336 -0.00467 -0.00130 3.25266 R45 2.59165 -0.00029 -0.00127 0.00116 -0.00010 2.59155 R46 2.04577 0.00008 -0.00055 0.00079 0.00024 2.04601 R47 2.04947 -0.00029 0.00040 -0.00110 -0.00070 2.04877 R48 2.62489 -0.00002 -0.00004 0.00004 0.00000 2.62490 R49 3.33300 0.00003 0.00007 0.00001 0.00008 3.33308 R50 2.67571 0.00004 -0.00002 0.00010 0.00009 2.67580 R51 2.05149 0.00003 -0.00003 0.00006 0.00003 2.05152 R52 2.58952 -0.00006 -0.00004 -0.00004 -0.00008 2.58943 R53 2.04909 0.00000 0.00001 -0.00001 0.00000 2.04909 R54 3.26421 0.00003 0.00010 -0.00006 0.00004 3.26424 R55 2.04481 0.00000 -0.00001 0.00002 0.00000 2.04481 A1 1.86152 0.00023 -0.00068 0.00133 0.00065 1.86217 A2 2.19519 -0.00073 -0.00021 -0.00109 -0.00130 2.19389 A3 2.22627 0.00050 0.00086 -0.00036 0.00050 2.22678 A4 1.91603 -0.00033 0.00076 -0.00259 -0.00185 1.91418 A5 2.48601 -0.00069 -0.00001 -0.00058 -0.00062 2.48539 A6 1.88114 0.00102 -0.00075 0.00317 0.00247 1.88361 A7 1.92244 -0.00137 0.00053 -0.00336 -0.00283 1.91961 A8 1.88209 0.00021 -0.00076 0.00295 0.00218 1.88427 A9 2.47865 0.00115 0.00021 0.00040 0.00060 2.47924 A10 2.29210 0.00017 -0.00017 0.00032 0.00015 2.29226 A11 1.94240 0.00020 -0.00016 0.00078 0.00061 1.94301 A12 2.04831 -0.00037 0.00040 -0.00122 -0.00082 2.04749 A13 1.99325 -0.00004 0.00013 -0.00014 -0.00002 1.99323 A14 1.84909 0.00003 -0.00001 0.00026 0.00025 1.84934 A15 1.91194 0.00009 0.00012 0.00024 0.00037 1.91231 A16 1.89447 0.00000 0.00000 -0.00011 -0.00012 1.89436 A17 1.93690 -0.00004 -0.00014 -0.00007 -0.00021 1.93669 A18 1.87227 -0.00003 -0.00010 -0.00018 -0.00028 1.87199 A19 1.90243 -0.00002 -0.00011 0.00011 0.00000 1.90243 A20 1.97728 0.00002 0.00003 0.00006 0.00009 1.97737 A21 1.85526 0.00000 0.00019 -0.00022 -0.00003 1.85523 A22 1.94349 0.00000 0.00001 0.00002 0.00003 1.94352 A23 1.88748 0.00000 -0.00008 0.00006 -0.00003 1.88746 A24 1.89383 -0.00001 -0.00002 -0.00004 -0.00007 1.89377 A25 1.94126 0.00001 0.00004 -0.00001 0.00003 1.94130 A26 1.93289 -0.00001 -0.00003 0.00000 -0.00002 1.93287 A27 1.94683 0.00001 -0.00001 0.00005 0.00004 1.94687 A28 1.87661 0.00000 -0.00002 0.00000 -0.00002 1.87659 A29 1.88325 -0.00001 -0.00003 0.00000 -0.00002 1.88322 A30 1.88016 0.00000 0.00004 -0.00005 -0.00001 1.88015 A31 1.94574 -0.00001 -0.00003 0.00000 -0.00003 1.94571 A32 1.95100 0.00003 0.00003 0.00008 0.00011 1.95111 A33 1.92586 -0.00002 0.00000 -0.00009 -0.00010 1.92576 A34 1.88343 -0.00001 -0.00001 0.00001 0.00000 1.88343 A35 1.87866 0.00001 0.00001 -0.00003 -0.00002 1.87864 A36 1.87613 0.00000 0.00001 0.00003 0.00004 1.87617 A37 1.82454 -0.00087 0.00102 -0.00292 -0.00199 1.82255 A38 2.33278 0.00005 -0.00068 0.00124 0.00041 2.33319 A39 2.12583 0.00083 -0.00046 0.00186 0.00124 2.12707 A40 1.94303 0.00066 -0.00014 0.00064 0.00062 1.94365 A41 2.03079 0.00259 -0.00096 0.00540 0.00455 2.03534 A42 2.30857 -0.00325 0.00151 -0.00702 -0.00540 2.30317 A43 1.85327 0.00058 -0.00054 0.00261 0.00205 1.85532 A44 2.24150 -0.00010 -0.01600 0.00815 -0.00785 2.23365 A45 2.18815 -0.00047 0.01658 -0.01064 0.00595 2.19409 A46 2.00698 -0.00256 -0.00488 -0.00057 -0.00536 2.00162 A47 1.82838 0.00179 0.00890 0.00154 0.01047 1.83886 A48 1.91322 0.00097 0.00007 -0.00269 -0.00247 1.91075 A49 1.87524 0.00126 0.01081 -0.00582 0.00497 1.88021 A50 1.96164 -0.00076 -0.01272 0.00655 -0.00615 1.95549 A51 1.86792 -0.00035 -0.00024 0.00060 0.00030 1.86823 A52 1.90329 0.00065 -0.00032 -0.00035 -0.00061 1.90267 A53 1.99757 -0.00250 -0.01131 0.00513 -0.00618 1.99140 A54 1.84766 0.00062 0.00468 -0.00378 0.00088 1.84854 A55 1.94162 0.00110 0.00073 0.00050 0.00129 1.94291 A56 1.88296 -0.00046 0.00221 0.00018 0.00241 1.88537 A57 1.88511 0.00064 0.00489 -0.00216 0.00271 1.88782 A58 1.94674 0.00000 0.00000 -0.00002 -0.00003 1.94671 A59 1.93430 -0.00024 -0.00039 -0.00043 -0.00081 1.93349 A60 1.94135 0.00022 0.00022 0.00047 0.00068 1.94203 A61 1.88119 0.00006 -0.00032 0.00026 -0.00007 1.88112 A62 1.88228 -0.00007 0.00018 -0.00020 -0.00002 1.88226 A63 1.87506 0.00004 0.00033 -0.00007 0.00025 1.87531 A64 1.95200 -0.00045 -0.00231 0.00144 -0.00087 1.95113 A65 1.92397 0.00002 0.00132 -0.00132 0.00000 1.92397 A66 1.95398 -0.00030 -0.00131 0.00016 -0.00115 1.95283 A67 1.86973 0.00047 0.00308 -0.00094 0.00214 1.87187 A68 1.88262 0.00017 -0.00039 0.00024 -0.00014 1.88248 A69 1.87792 0.00014 -0.00017 0.00036 0.00019 1.87811 A70 2.31692 -0.00545 -0.02698 0.01312 -0.01378 2.30314 A71 2.05765 0.00641 0.02698 -0.01057 0.01648 2.07413 A72 1.90807 -0.00092 0.00026 -0.00248 -0.00220 1.90587 A73 1.99424 -0.00055 -0.00032 -0.00248 -0.00283 1.99141 A74 2.17683 -0.00112 -0.00856 0.00278 -0.00577 2.17106 A75 2.11204 0.00166 0.00890 -0.00041 0.00849 2.12053 A76 1.59584 0.00194 0.00044 0.00543 0.00585 1.60169 A77 1.97209 -0.00280 -0.00130 -0.00772 -0.00902 1.96307 A78 2.08032 0.00174 -0.00039 0.00601 0.00560 2.08592 A79 2.23078 0.00106 0.00168 0.00172 0.00338 2.23415 A80 1.95450 0.00234 0.00088 0.00731 0.00820 1.96270 A81 2.16126 -0.00126 0.00046 -0.00457 -0.00411 2.15715 A82 2.16742 -0.00108 -0.00134 -0.00276 -0.00410 2.16331 A83 2.16515 -0.00022 -0.00061 0.00048 -0.00013 2.16502 A84 2.20568 0.00033 0.00069 -0.00032 0.00036 2.20604 A85 1.91181 -0.00010 -0.00010 -0.00017 -0.00027 1.91154 A86 1.98412 0.00007 0.00011 0.00005 0.00016 1.98428 A87 2.12765 -0.00005 0.00008 -0.00018 -0.00010 2.12755 A88 2.17136 -0.00002 -0.00020 0.00014 -0.00006 2.17130 A89 1.97240 0.00001 -0.00001 0.00008 0.00007 1.97247 A90 2.15599 0.00000 -0.00004 0.00002 -0.00002 2.15597 A91 2.15480 -0.00001 0.00005 -0.00010 -0.00006 2.15474 A92 1.95230 -0.00006 -0.00004 -0.00014 -0.00019 1.95211 A93 2.24347 0.00002 0.00004 0.00004 0.00007 2.24354 A94 2.08741 0.00004 0.00001 0.00011 0.00012 2.08752 A95 1.60414 0.00008 0.00003 0.00019 0.00023 1.60437 A96 1.82256 -0.00030 0.00087 -0.00236 -0.00150 1.82106 A97 2.32794 0.00092 0.00060 0.00088 0.00148 2.32942 A98 2.13266 -0.00062 -0.00145 0.00149 0.00004 2.13270 D1 0.01739 -0.00038 -0.00304 -0.00686 -0.00989 0.00749 D2 -3.12777 -0.00032 -0.00158 -0.00812 -0.00970 -3.13748 D3 -3.10393 -0.00017 -0.00199 -0.00142 -0.00339 -3.10732 D4 0.03410 -0.00010 -0.00052 -0.00267 -0.00320 0.03090 D5 3.09240 0.00018 0.00402 -0.00040 0.00363 3.09603 D6 -0.01832 0.00023 0.00111 0.00466 0.00577 -0.01254 D7 -0.06995 -0.00005 0.00292 -0.00598 -0.00306 -0.07301 D8 3.10252 0.00000 0.00001 -0.00093 -0.00092 3.10160 D9 -0.07596 -0.00014 0.00074 -0.00548 -0.00475 -0.08071 D10 3.02647 -0.00019 0.00008 -0.00616 -0.00608 3.02039 D11 3.09014 0.00013 0.00204 0.00108 0.00311 3.09326 D12 -0.09061 0.00007 0.00138 0.00040 0.00178 -0.08883 D13 3.12776 0.00008 0.00112 0.00361 0.00474 3.13250 D14 -0.01021 0.00038 0.00383 0.00650 0.01032 0.00011 D15 -0.01155 0.00004 0.00019 0.00442 0.00462 -0.00693 D16 3.13367 0.00034 0.00289 0.00731 0.01021 -3.13931 D17 -3.11615 -0.00065 -0.01099 -0.00383 -0.01481 -3.13097 D18 0.01589 0.00090 0.00680 0.01825 0.02503 0.04092 D19 0.02192 -0.00059 -0.00954 -0.00508 -0.01463 0.00729 D20 -3.12923 0.00097 0.00825 0.01700 0.02522 -3.10401 D21 -0.00426 0.00054 0.00957 -0.00179 0.00777 0.00350 D22 3.11314 0.00097 0.01207 0.00337 0.01543 3.12858 D23 3.13172 0.00007 0.00538 -0.00625 -0.00087 3.13085 D24 -0.03406 0.00050 0.00789 -0.00110 0.00679 -0.02726 D25 -0.00095 -0.00022 -0.00299 -0.00342 -0.00641 -0.00736 D26 -3.13489 -0.00045 -0.00787 -0.00493 -0.01280 3.13549 D27 -3.13702 0.00024 0.00114 0.00099 0.00213 -3.13488 D28 0.01223 0.00002 -0.00374 -0.00052 -0.00426 0.00797 D29 -1.77347 0.00007 -0.00275 0.00627 0.00353 -1.76994 D30 2.42558 0.00007 -0.00281 0.00632 0.00351 2.42909 D31 0.41125 0.00005 -0.00274 0.00627 0.00353 0.41478 D32 1.33574 0.00002 0.00030 0.00100 0.00130 1.33704 D33 -0.74841 0.00002 0.00024 0.00105 0.00129 -0.74712 D34 -2.76273 0.00000 0.00031 0.00100 0.00130 -2.76143 D35 0.01196 -0.00001 0.00119 -0.00076 0.00042 0.01238 D36 -3.13620 0.00019 0.00538 0.00054 0.00591 -3.13029 D37 -3.10353 0.00002 -0.00127 0.00349 0.00222 -3.10131 D38 0.03149 0.00023 0.00292 0.00478 0.00771 0.03920 D39 -3.04614 0.00002 0.00062 -0.00008 0.00054 -3.04560 D40 1.06278 0.00002 0.00068 -0.00024 0.00044 1.06323 D41 -1.01546 0.00002 0.00057 -0.00008 0.00049 -1.01496 D42 -0.98775 0.00003 0.00068 0.00008 0.00076 -0.98699 D43 3.12117 0.00003 0.00074 -0.00008 0.00066 3.12183 D44 1.04293 0.00003 0.00063 0.00008 0.00071 1.04364 D45 1.06559 -0.00003 0.00047 -0.00024 0.00023 1.06582 D46 -1.10867 -0.00003 0.00053 -0.00040 0.00013 -1.10854 D47 3.09628 -0.00004 0.00042 -0.00024 0.00018 3.09646 D48 -1.10730 -0.00001 -0.00027 0.00027 0.00000 -1.10730 D49 3.09013 -0.00001 -0.00026 0.00028 0.00002 3.09014 D50 0.99622 -0.00001 -0.00029 0.00031 0.00002 0.99624 D51 1.08667 0.00001 -0.00031 0.00045 0.00014 1.08680 D52 -0.99909 0.00001 -0.00030 0.00046 0.00015 -0.99893 D53 -3.09299 0.00001 -0.00033 0.00048 0.00015 -3.09284 D54 -3.11729 0.00000 -0.00039 0.00045 0.00005 -3.11723 D55 1.08014 0.00000 -0.00038 0.00045 0.00007 1.08022 D56 -1.01376 0.00000 -0.00041 0.00048 0.00007 -1.01369 D57 1.12286 0.00000 -0.00001 0.00037 0.00036 1.12322 D58 -0.98689 0.00000 0.00000 0.00031 0.00031 -0.98658 D59 -3.07373 -0.00001 -0.00002 0.00028 0.00025 -3.07348 D60 -1.02898 0.00001 0.00011 0.00016 0.00027 -1.02871 D61 -3.13872 0.00000 0.00012 0.00010 0.00022 -3.13850 D62 1.05762 0.00000 0.00010 0.00007 0.00017 1.05778 D63 -3.10442 0.00001 0.00023 0.00011 0.00033 -3.10409 D64 1.06902 0.00000 0.00024 0.00004 0.00028 1.06930 D65 -1.01782 0.00000 0.00021 0.00001 0.00022 -1.01760 D66 -0.02553 0.00097 0.01598 0.00421 0.02016 -0.00537 D67 -3.12958 0.00112 -0.00203 0.02750 0.02542 -3.10416 D68 3.12419 -0.00036 0.00083 -0.01458 -0.01377 3.11042 D69 0.02014 -0.00021 -0.01718 0.00870 -0.00851 0.01163 D70 0.01893 -0.00093 -0.01605 -0.00154 -0.01763 0.00130 D71 -3.09943 -0.00134 -0.01800 -0.00682 -0.02483 -3.12426 D72 3.11505 -0.00092 0.00575 -0.02933 -0.02363 3.09142 D73 -0.00330 -0.00133 0.00381 -0.03462 -0.03083 -0.03413 D74 -1.35348 -0.00228 -0.03245 -0.01328 -0.04571 -1.39919 D75 0.70074 -0.00093 -0.01583 -0.01972 -0.03555 0.66519 D76 2.69984 0.00001 -0.01146 -0.01946 -0.03095 2.66889 D77 1.83539 -0.00224 -0.05512 0.01573 -0.03937 1.79602 D78 -2.39358 -0.00090 -0.03850 0.00929 -0.02921 -2.42279 D79 -0.39448 0.00005 -0.03413 0.00955 -0.02460 -0.41908 D80 3.13866 -0.00174 -0.01167 -0.03384 -0.04545 3.09321 D81 -0.04290 -0.00068 0.01456 -0.03178 -0.01725 -0.06015 D82 -0.03141 -0.00123 -0.00900 -0.02753 -0.03650 -0.06791 D83 3.07021 -0.00017 0.01723 -0.02547 -0.00829 3.06192 D84 3.01965 0.00099 0.00709 0.00448 0.01162 3.03126 D85 -1.07625 0.00111 -0.00044 0.00868 0.00826 -1.06799 D86 0.99781 0.00088 0.00221 0.00641 0.00866 1.00647 D87 0.99205 -0.00060 -0.00853 0.00682 -0.00167 0.99038 D88 -3.10385 -0.00048 -0.01606 0.01102 -0.00503 -3.10888 D89 -1.02978 -0.00071 -0.01342 0.00875 -0.00463 -1.03442 D90 -1.05830 -0.00053 -0.00761 0.00601 -0.00165 -1.05995 D91 1.12899 -0.00041 -0.01514 0.01022 -0.00500 1.12398 D92 -3.08013 -0.00063 -0.01250 0.00795 -0.00461 -3.08474 D93 -0.98083 -0.00098 -0.00815 0.00368 -0.00446 -0.98529 D94 -3.07693 -0.00090 -0.00748 0.00366 -0.00381 -3.08074 D95 1.12146 -0.00093 -0.00777 0.00373 -0.00404 1.11742 D96 3.08290 0.00097 0.00615 -0.00307 0.00306 3.08596 D97 0.98680 0.00105 0.00682 -0.00310 0.00371 0.99051 D98 -1.09800 0.00102 0.00652 -0.00303 0.00349 -1.09451 D99 1.01824 -0.00016 -0.00163 -0.00085 -0.00248 1.01576 D100 -1.07786 -0.00007 -0.00096 -0.00087 -0.00182 -1.07969 D101 3.12053 -0.00011 -0.00125 -0.00080 -0.00205 3.11848 D102 -1.17038 0.00023 0.02370 -0.02697 -0.00325 -1.17364 D103 3.03462 -0.00009 0.02046 -0.02585 -0.00538 3.02924 D104 0.94485 -0.00008 0.02064 -0.02552 -0.00487 0.93998 D105 0.99662 0.00005 0.01523 -0.02305 -0.00782 0.98880 D106 -1.08156 -0.00027 0.01199 -0.02193 -0.00994 -1.09151 D107 3.11185 -0.00026 0.01217 -0.02159 -0.00944 3.10241 D108 3.05999 0.00052 0.02142 -0.02387 -0.00246 3.05753 D109 0.98180 0.00021 0.01818 -0.02275 -0.00458 0.97722 D110 -1.10797 0.00021 0.01835 -0.02242 -0.00407 -1.11204 D111 3.11147 0.00048 0.01456 -0.00299 0.01198 3.12345 D112 -0.04380 0.00017 0.01708 -0.01240 0.00503 -0.03877 D113 0.00731 -0.00066 -0.00985 -0.00475 -0.01454 -0.00724 D114 3.13523 -0.00096 -0.00733 -0.01415 -0.02149 3.11374 D115 -3.11842 0.00004 -0.00998 0.00304 -0.00615 -3.12457 D116 -0.00793 0.00072 0.01064 0.00505 0.01569 0.00776 D117 -0.00236 0.00018 0.00324 0.00160 0.00489 0.00252 D118 3.13585 0.00003 0.00567 -0.00416 0.00147 3.13732 D119 -3.13085 0.00049 0.00092 0.01059 0.01173 -3.11911 D120 0.00737 0.00035 0.00335 0.00483 0.00832 0.01569 D121 0.00691 -0.00066 -0.00924 -0.00439 -0.01353 -0.00661 D122 -3.13602 -0.00014 -0.00659 0.00379 -0.00274 -3.13876 D123 -0.00398 0.00041 0.00526 0.00246 0.00764 0.00366 D124 3.14101 0.00055 0.00282 0.00825 0.01107 -3.13111 D125 3.13910 -0.00017 0.00232 -0.00658 -0.00427 3.13483 D126 0.00090 -0.00002 -0.00012 -0.00079 -0.00084 0.00006 D127 3.11094 -0.00005 -0.00076 -0.00067 -0.00142 3.10952 D128 -0.02009 -0.00002 -0.00006 -0.00058 -0.00065 -0.02074 D129 0.00280 -0.00001 -0.00021 -0.00008 -0.00029 0.00251 D130 -3.12823 0.00002 0.00048 0.00000 0.00048 -3.12775 D131 -3.10761 0.00007 0.00079 0.00083 0.00161 -3.10600 D132 -0.00044 0.00001 0.00019 0.00024 0.00044 0.00000 D133 -0.00449 0.00000 0.00012 -0.00018 -0.00007 -0.00456 D134 3.13723 0.00002 0.00028 0.00012 0.00040 3.13763 D135 3.12623 -0.00003 -0.00059 -0.00027 -0.00086 3.12537 D136 -0.01523 -0.00002 -0.00043 0.00004 -0.00039 -0.01563 D137 0.00405 0.00001 0.00004 0.00037 0.00041 0.00445 D138 3.14068 0.00002 0.00019 0.00019 0.00038 3.14107 D139 -3.13767 -0.00001 -0.00013 0.00006 -0.00006 -3.13774 D140 -0.00104 0.00000 0.00003 -0.00011 -0.00008 -0.00112 D141 -0.00207 -0.00001 -0.00013 -0.00035 -0.00049 -0.00255 D142 -3.13920 -0.00002 -0.00027 -0.00019 -0.00047 -3.13967 Item Value Threshold Converged? Maximum Force 0.006407 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.229286 0.001800 NO RMS Displacement 0.046848 0.001200 NO Predicted change in Energy=-6.422273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655772 0.439352 -0.151471 2 6 0 -0.297892 0.673038 0.087804 3 6 0 0.428827 -0.538850 -0.057507 4 7 0 -1.784117 -0.919257 -0.437057 5 8 0 -0.390893 -2.781076 -0.637394 6 6 0 -2.962233 -1.741280 -0.715008 7 6 0 -3.437559 -2.591963 0.482856 8 1 0 -2.674050 -2.415084 -1.527682 9 1 0 -3.768578 -1.109307 -1.089225 10 6 0 -4.584810 -3.503903 0.024484 11 1 0 -5.456046 -2.916733 -0.295172 12 1 0 -4.909813 -4.158764 0.840610 13 1 0 -4.281829 -4.141402 -0.814528 14 6 0 -3.844007 -1.752016 1.699885 15 1 0 -2.588944 -3.226609 0.765637 16 1 0 -4.716426 -1.124155 1.481331 17 1 0 -3.031420 -1.096234 2.031080 18 1 0 -4.105983 -2.403199 2.541913 19 6 0 0.639899 1.714837 0.430011 20 7 0 1.912971 1.053390 0.462152 21 6 0 1.786943 -0.310634 0.168394 22 8 0 0.522594 2.912352 0.691608 23 6 0 3.067579 1.871179 0.837081 24 6 0 3.635351 2.746474 -0.302076 25 1 0 2.705548 2.540687 1.622748 26 1 0 3.831998 1.236836 1.285224 27 6 0 4.730211 3.660380 0.267362 28 1 0 4.353157 4.272870 1.094662 29 1 0 5.110874 4.338444 -0.504483 30 1 0 5.581918 3.076321 0.641860 31 6 0 4.146038 1.949662 -1.508979 32 1 0 2.804881 3.379872 -0.637126 33 1 0 5.034712 1.357030 -1.259189 34 1 0 4.426869 2.630135 -2.321233 35 1 0 3.384750 1.265581 -1.898248 36 6 0 2.868736 -1.271042 0.135685 37 6 0 4.242631 -1.129648 0.296240 38 16 0 2.487317 -2.977540 -0.137906 39 6 0 4.145388 -3.422952 -0.015216 40 6 0 4.962274 -2.345234 0.212672 41 1 0 4.743809 -0.187962 0.451936 42 1 0 6.039824 -2.412464 0.311529 43 6 0 -2.699291 1.439274 -0.135618 44 6 0 -2.497585 2.768319 0.214197 45 6 0 -3.663158 3.566098 0.114397 46 1 0 -1.524728 3.139348 0.521526 47 6 0 -4.758346 2.863177 -0.314675 48 1 0 -3.687175 4.623775 0.352128 49 16 0 -4.384190 1.201079 -0.599669 50 1 0 -5.766930 3.219645 -0.477630 51 6 0 -0.509945 -1.583005 -0.403556 52 1 0 4.428289 -4.461978 -0.127618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2188291 0.1138443 0.0785793 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2970.0552878506 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.43D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002033 0.000613 -0.000207 Ang= 0.24 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12723209 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000196296 0.000055381 -0.000569232 2 6 -0.000369642 -0.000077880 0.000158691 3 6 0.000492284 -0.000513127 0.000043221 4 7 -0.000035353 -0.000045284 -0.000153474 5 8 -0.000335864 -0.000164086 0.000051691 6 6 -0.000085777 -0.000007903 0.000207620 7 6 -0.000057998 0.000003449 -0.000026630 8 1 0.000044220 0.000031869 0.000036637 9 1 -0.000004078 -0.000023548 -0.000034662 10 6 0.000005927 0.000000301 0.000016137 11 1 0.000009179 -0.000002521 -0.000000308 12 1 -0.000004811 -0.000003847 -0.000002737 13 1 0.000000839 -0.000000389 -0.000003786 14 6 -0.000000237 0.000003118 0.000019089 15 1 0.000013572 -0.000021158 0.000013621 16 1 0.000009068 -0.000011764 -0.000001137 17 1 -0.000011198 0.000000094 0.000000902 18 1 0.000000644 -0.000006076 -0.000004055 19 6 0.000699608 -0.000643210 0.001310140 20 7 -0.000860106 0.002001610 -0.001343427 21 6 0.001370243 0.001197380 0.000590373 22 8 0.000036492 0.000007535 -0.000562698 23 6 -0.000104425 -0.000752618 0.000665873 24 6 -0.000024821 -0.000208031 0.000014012 25 1 0.000099619 0.000158550 0.000177986 26 1 -0.000042705 -0.000251108 -0.000110858 27 6 0.000057430 -0.000043662 -0.000030727 28 1 -0.000012295 0.000008187 0.000003856 29 1 0.000016489 0.000030686 0.000004141 30 1 -0.000041674 0.000025600 0.000006503 31 6 0.000050897 0.000077982 -0.000057507 32 1 -0.000094500 0.000060590 0.000015596 33 1 0.000055617 0.000030862 -0.000005515 34 1 -0.000061431 0.000003631 0.000007584 35 1 -0.000076094 -0.000011099 0.000005286 36 6 -0.000892876 -0.001453081 -0.000014136 37 6 -0.000027406 0.000188923 -0.000090039 38 16 0.000088320 -0.000635391 0.000110586 39 6 0.000436533 0.000025713 0.000065476 40 6 -0.000598527 -0.000484216 -0.000299128 41 1 -0.000219931 0.000625191 -0.000091292 42 1 0.000177714 0.000107183 0.000071207 43 6 -0.000053560 0.000104398 0.000004094 44 6 -0.000027409 -0.000056996 0.000064893 45 6 0.000012346 0.000001725 -0.000028692 46 1 -0.000002669 0.000016337 -0.000001960 47 6 0.000001296 -0.000013460 0.000006299 48 1 0.000005560 0.000002172 -0.000003190 49 16 -0.000016234 0.000010355 -0.000060237 50 1 0.000002601 -0.000000366 0.000004438 51 6 0.000044284 0.000390496 -0.000234250 52 1 0.000134544 0.000261503 0.000053722 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001610 RMS 0.000364760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002593199 RMS 0.000276247 Search for a local minimum. Step number 6 out of a maximum of 305 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 1 3 4 5 6 DE= -7.27D-04 DEPred=-6.42D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.1213D-01 4.4362D-01 Trust test= 1.13D+00 RLast= 1.48D-01 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 -1 0 Eigenvalues --- 0.00230 0.00230 0.00296 0.00296 0.00315 Eigenvalues --- 0.00321 0.00846 0.00909 0.01104 0.01255 Eigenvalues --- 0.01383 0.01399 0.01428 0.01488 0.01522 Eigenvalues --- 0.01553 0.01561 0.01638 0.01679 0.01694 Eigenvalues --- 0.01725 0.01786 0.01808 0.02013 0.02020 Eigenvalues --- 0.02023 0.02093 0.02099 0.02116 0.02119 Eigenvalues --- 0.02259 0.02263 0.02583 0.03388 0.03441 Eigenvalues --- 0.03914 0.04516 0.04555 0.05013 0.05020 Eigenvalues --- 0.05082 0.05338 0.05343 0.05370 0.05393 Eigenvalues --- 0.05395 0.05486 0.05492 0.05532 0.05539 Eigenvalues --- 0.05797 0.09723 0.09875 0.12698 0.13036 Eigenvalues --- 0.14865 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16008 0.16019 0.16519 0.17124 Eigenvalues --- 0.17251 0.17431 0.19322 0.22000 0.22127 Eigenvalues --- 0.22511 0.22875 0.23771 0.24222 0.24631 Eigenvalues --- 0.24979 0.24980 0.24984 0.24991 0.24994 Eigenvalues --- 0.24997 0.25007 0.25133 0.26203 0.28157 Eigenvalues --- 0.28688 0.28797 0.28834 0.28917 0.28918 Eigenvalues --- 0.29090 0.29134 0.31946 0.32224 0.33890 Eigenvalues --- 0.33890 0.34037 0.34037 0.34038 0.34078 Eigenvalues --- 0.34078 0.34100 0.34105 0.34107 0.34164 Eigenvalues --- 0.34165 0.34189 0.34193 0.34330 0.34342 Eigenvalues --- 0.34748 0.34821 0.35176 0.35334 0.35451 Eigenvalues --- 0.35475 0.35677 0.35749 0.35910 0.36533 Eigenvalues --- 0.36540 0.36767 0.37396 0.38735 0.38846 Eigenvalues --- 0.38883 0.40806 0.41735 0.42337 0.44009 Eigenvalues --- 0.44334 0.44409 0.45192 0.45360 0.46544 Eigenvalues --- 0.49467 0.49583 0.90702 0.90870 1.04548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.87242306D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91795 -0.02364 0.10569 Iteration 1 RMS(Cart)= 0.02723666 RMS(Int)= 0.00028568 Iteration 2 RMS(Cart)= 0.00043149 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64271 -0.00006 -0.00007 0.00005 -0.00003 2.64269 R2 2.63469 -0.00013 0.00007 -0.00020 -0.00013 2.63456 R3 2.73131 0.00010 -0.00001 0.00032 0.00030 2.73161 R4 2.68441 0.00034 -0.00010 0.00078 0.00065 2.68507 R5 2.72665 0.00020 -0.00019 0.00096 0.00078 2.72742 R6 2.63723 0.00016 0.00054 -0.00154 -0.00102 2.63621 R7 2.73280 0.00027 -0.00014 0.00062 0.00048 2.73328 R8 2.76504 0.00004 0.00002 0.00009 0.00011 2.76514 R9 2.71569 -0.00001 -0.00024 0.00053 0.00029 2.71598 R10 2.31769 0.00012 0.00024 -0.00020 0.00004 2.31773 R11 2.91807 0.00006 -0.00001 0.00025 0.00024 2.91830 R12 2.06793 -0.00004 -0.00001 -0.00010 -0.00010 2.06783 R13 2.06112 0.00000 -0.00001 -0.00002 -0.00002 2.06110 R14 2.90178 -0.00001 0.00000 -0.00004 -0.00004 2.90174 R15 2.89805 0.00001 0.00000 0.00005 0.00005 2.89810 R16 2.07258 0.00003 0.00001 0.00005 0.00006 2.07264 R17 2.07526 -0.00001 0.00000 -0.00003 -0.00003 2.07523 R18 2.07055 0.00000 0.00000 0.00001 0.00001 2.07056 R19 2.07194 0.00000 0.00000 0.00001 0.00001 2.07194 R20 2.07276 -0.00002 0.00000 -0.00005 -0.00005 2.07271 R21 2.07012 -0.00001 0.00000 -0.00002 -0.00002 2.07010 R22 2.07154 0.00000 0.00000 0.00001 0.00001 2.07155 R23 2.71178 -0.00095 0.00020 -0.00289 -0.00267 2.70911 R24 2.32692 -0.00012 -0.00008 0.00005 -0.00004 2.32689 R25 2.64747 0.00028 -0.00012 0.00147 0.00136 2.64882 R26 2.76603 -0.00046 0.00022 -0.00172 -0.00150 2.76452 R27 2.73438 0.00024 0.00049 -0.00036 0.00013 2.73451 R28 2.91911 -0.00002 -0.00028 -0.00020 -0.00048 2.91864 R29 2.06714 0.00019 0.00003 0.00072 0.00075 2.06789 R30 2.05933 0.00007 -0.00036 0.00017 -0.00018 2.05915 R31 2.90195 0.00002 -0.00001 0.00007 0.00007 2.90201 R32 2.89833 -0.00001 0.00001 -0.00017 -0.00016 2.89817 R33 2.07279 0.00010 -0.00008 0.00042 0.00034 2.07313 R34 2.07159 0.00001 0.00002 -0.00001 0.00001 2.07160 R35 2.07045 0.00002 0.00000 0.00005 0.00005 2.07051 R36 2.07593 -0.00005 -0.00001 -0.00010 -0.00012 2.07582 R37 2.07298 0.00003 0.00011 0.00003 0.00014 2.07311 R38 2.07153 -0.00002 -0.00002 -0.00001 -0.00003 2.07150 R39 2.06928 0.00006 0.00004 0.00019 0.00022 2.06950 R40 2.62757 -0.00046 0.00073 -0.00277 -0.00204 2.62554 R41 3.34458 0.00054 -0.00101 0.00419 0.00318 3.34777 R42 2.67416 -0.00010 -0.00049 0.00129 0.00080 2.67496 R43 2.03722 0.00043 -0.00021 0.00179 0.00158 2.03880 R44 3.25266 0.00042 0.00080 -0.00052 0.00028 3.25294 R45 2.59155 -0.00038 -0.00025 -0.00032 -0.00057 2.59098 R46 2.04601 -0.00022 -0.00013 -0.00033 -0.00046 2.04555 R47 2.04877 0.00017 0.00014 0.00013 0.00027 2.04904 R48 2.62490 -0.00003 -0.00001 -0.00004 -0.00005 2.62484 R49 3.33308 0.00002 0.00001 0.00008 0.00009 3.33317 R50 2.67580 -0.00001 -0.00001 -0.00001 -0.00002 2.67578 R51 2.05152 0.00000 -0.00001 0.00003 0.00002 2.05154 R52 2.58943 0.00000 0.00000 -0.00001 -0.00001 2.58942 R53 2.04909 0.00000 0.00000 0.00000 0.00000 2.04909 R54 3.26424 -0.00001 0.00002 -0.00005 -0.00004 3.26421 R55 2.04481 0.00000 0.00000 0.00000 -0.00001 2.04480 A1 1.86217 0.00003 -0.00019 0.00046 0.00025 1.86242 A2 2.19389 0.00000 0.00006 -0.00023 -0.00017 2.19372 A3 2.22678 -0.00003 0.00014 -0.00009 0.00004 2.22682 A4 1.91418 0.00015 0.00031 -0.00044 -0.00014 1.91404 A5 2.48539 -0.00020 0.00005 -0.00040 -0.00035 2.48503 A6 1.88361 0.00005 -0.00036 0.00083 0.00047 1.88409 A7 1.91961 -0.00030 0.00034 -0.00133 -0.00101 1.91860 A8 1.88427 -0.00034 -0.00033 0.00018 -0.00016 1.88410 A9 2.47924 0.00063 -0.00001 0.00109 0.00108 2.48033 A10 2.29226 0.00001 -0.00005 0.00027 0.00022 2.29248 A11 1.94301 0.00002 -0.00008 0.00005 -0.00004 1.94297 A12 2.04749 -0.00003 0.00015 -0.00046 -0.00031 2.04718 A13 1.99323 0.00004 0.00003 0.00012 0.00015 1.99338 A14 1.84934 -0.00006 -0.00002 -0.00069 -0.00072 1.84862 A15 1.91231 0.00001 0.00000 0.00053 0.00053 1.91284 A16 1.89436 0.00000 0.00001 -0.00023 -0.00022 1.89413 A17 1.93669 -0.00001 -0.00001 0.00028 0.00027 1.93696 A18 1.87199 0.00000 0.00000 -0.00008 -0.00008 1.87191 A19 1.90243 0.00001 -0.00002 0.00017 0.00015 1.90258 A20 1.97737 0.00003 0.00000 0.00028 0.00028 1.97765 A21 1.85523 -0.00001 0.00004 -0.00013 -0.00009 1.85514 A22 1.94352 -0.00002 0.00000 -0.00005 -0.00005 1.94346 A23 1.88746 0.00000 -0.00002 -0.00012 -0.00014 1.88732 A24 1.89377 -0.00001 0.00000 -0.00018 -0.00018 1.89359 A25 1.94130 -0.00001 0.00001 -0.00004 -0.00004 1.94126 A26 1.93287 0.00001 0.00000 0.00005 0.00005 1.93292 A27 1.94687 0.00000 -0.00001 0.00001 0.00000 1.94687 A28 1.87659 0.00000 0.00000 0.00000 0.00000 1.87658 A29 1.88322 0.00000 0.00000 0.00000 0.00000 1.88322 A30 1.88015 0.00000 0.00001 -0.00002 -0.00001 1.88014 A31 1.94571 0.00000 0.00000 -0.00002 -0.00002 1.94569 A32 1.95111 0.00001 0.00000 0.00012 0.00012 1.95122 A33 1.92576 -0.00001 0.00001 -0.00011 -0.00010 1.92566 A34 1.88343 0.00000 0.00000 0.00001 0.00001 1.88344 A35 1.87864 0.00000 0.00000 -0.00002 -0.00001 1.87863 A36 1.87617 0.00000 0.00000 0.00000 0.00000 1.87617 A37 1.82255 0.00004 0.00037 -0.00066 -0.00032 1.82223 A38 2.33319 -0.00005 -0.00017 0.00042 0.00016 2.33335 A39 2.12707 0.00003 -0.00020 0.00080 0.00051 2.12758 A40 1.94365 0.00027 -0.00008 0.00044 0.00034 1.94399 A41 2.03534 0.00089 -0.00057 0.00374 0.00308 2.03842 A42 2.30317 -0.00117 0.00075 -0.00547 -0.00480 2.29837 A43 1.85532 -0.00005 -0.00028 0.00063 0.00036 1.85568 A44 2.23365 0.00036 -0.00263 0.00217 -0.00047 2.23317 A45 2.19409 -0.00030 0.00291 -0.00272 0.00018 2.19427 A46 2.00162 -0.00037 -0.00056 -0.00171 -0.00226 1.99936 A47 1.83886 0.00032 0.00096 0.00226 0.00323 1.84209 A48 1.91075 -0.00012 0.00022 -0.00217 -0.00194 1.90881 A49 1.88021 -0.00011 0.00181 -0.00317 -0.00137 1.87884 A50 1.95549 0.00032 -0.00210 0.00437 0.00227 1.95776 A51 1.86823 -0.00002 -0.00007 0.00040 0.00032 1.86855 A52 1.90267 -0.00001 -0.00001 0.00042 0.00041 1.90309 A53 1.99140 0.00013 -0.00181 0.00330 0.00149 1.99289 A54 1.84854 -0.00008 0.00089 -0.00268 -0.00180 1.84674 A55 1.94291 -0.00004 0.00004 0.00050 0.00055 1.94346 A56 1.88537 0.00003 0.00026 -0.00029 -0.00003 1.88534 A57 1.88782 -0.00003 0.00078 -0.00161 -0.00084 1.88698 A58 1.94671 -0.00002 0.00000 -0.00020 -0.00020 1.94651 A59 1.93349 0.00004 -0.00001 0.00016 0.00015 1.93364 A60 1.94203 0.00000 -0.00001 0.00021 0.00020 1.94224 A61 1.88112 -0.00001 -0.00006 -0.00002 -0.00008 1.88104 A62 1.88226 0.00000 0.00004 -0.00018 -0.00014 1.88212 A63 1.87531 -0.00001 0.00005 0.00002 0.00007 1.87538 A64 1.95113 0.00003 -0.00040 0.00098 0.00058 1.95171 A65 1.92397 -0.00003 0.00027 -0.00079 -0.00052 1.92345 A66 1.95283 -0.00006 -0.00017 -0.00032 -0.00049 1.95234 A67 1.87187 0.00001 0.00046 -0.00039 0.00006 1.87193 A68 1.88248 0.00004 -0.00007 0.00054 0.00047 1.88295 A69 1.87811 0.00002 -0.00005 -0.00004 -0.00009 1.87802 A70 2.30314 -0.00259 -0.00440 0.00047 -0.00393 2.29921 A71 2.07413 0.00253 0.00418 0.00014 0.00431 2.07843 A72 1.90587 0.00006 0.00023 -0.00057 -0.00034 1.90553 A73 1.99141 0.00007 0.00017 -0.00055 -0.00039 1.99102 A74 2.17106 -0.00054 -0.00128 -0.00046 -0.00174 2.16932 A75 2.12053 0.00046 0.00113 0.00085 0.00197 2.12250 A76 1.60169 -0.00029 -0.00039 0.00062 0.00022 1.60192 A77 1.96307 0.00004 0.00047 -0.00177 -0.00130 1.96176 A78 2.08592 0.00018 -0.00054 0.00287 0.00232 2.08824 A79 2.23415 -0.00023 0.00007 -0.00113 -0.00107 2.23308 A80 1.96270 0.00012 -0.00049 0.00225 0.00176 1.96446 A81 2.15715 -0.00019 0.00043 -0.00223 -0.00179 2.15535 A82 2.16331 0.00007 0.00006 -0.00003 0.00004 2.16335 A83 2.16502 0.00001 -0.00011 0.00017 0.00006 2.16508 A84 2.20604 -0.00001 0.00011 -0.00015 -0.00004 2.20600 A85 1.91154 0.00000 0.00000 -0.00003 -0.00003 1.91152 A86 1.98428 0.00000 0.00001 0.00001 0.00002 1.98430 A87 2.12755 0.00001 0.00003 0.00003 0.00005 2.12760 A88 2.17130 -0.00002 -0.00004 -0.00004 -0.00007 2.17122 A89 1.97247 0.00000 -0.00001 0.00002 0.00002 1.97249 A90 2.15597 -0.00001 -0.00001 -0.00002 -0.00003 2.15594 A91 2.15474 0.00000 0.00001 0.00000 0.00001 2.15476 A92 1.95211 0.00000 0.00001 -0.00001 -0.00001 1.95210 A93 2.24354 0.00000 0.00000 -0.00002 -0.00002 2.24352 A94 2.08752 0.00000 -0.00001 0.00004 0.00003 2.08755 A95 1.60437 -0.00001 -0.00001 0.00001 0.00000 1.60437 A96 1.82106 0.00015 0.00030 -0.00031 -0.00002 1.82105 A97 2.32942 0.00032 0.00000 0.00074 0.00074 2.33016 A98 2.13270 -0.00046 -0.00030 -0.00043 -0.00073 2.13197 D1 0.00749 0.00019 0.00019 0.00842 0.00861 0.01610 D2 -3.13748 0.00010 0.00047 0.00252 0.00300 -3.13447 D3 -3.10732 0.00007 -0.00013 0.00335 0.00322 -3.10410 D4 0.03090 -0.00002 0.00016 -0.00255 -0.00238 0.02852 D5 3.09603 -0.00019 0.00053 -0.01219 -0.01166 3.08437 D6 -0.01254 -0.00016 -0.00025 -0.00679 -0.00703 -0.01958 D7 -0.07301 -0.00007 0.00085 -0.00700 -0.00615 -0.07915 D8 3.10160 -0.00004 0.00008 -0.00160 -0.00152 3.10009 D9 -0.08071 0.00001 0.00054 -0.00135 -0.00081 -0.08152 D10 3.02039 0.00001 0.00051 -0.00162 -0.00111 3.01928 D11 3.09326 -0.00013 0.00016 -0.00748 -0.00732 3.08594 D12 -0.08883 -0.00013 0.00014 -0.00775 -0.00762 -0.09645 D13 3.13250 -0.00022 -0.00016 -0.01213 -0.01229 3.12021 D14 0.00011 -0.00016 -0.00006 -0.00699 -0.00705 -0.00694 D15 -0.00693 -0.00016 -0.00034 -0.00835 -0.00869 -0.01562 D16 -3.13931 -0.00010 -0.00025 -0.00320 -0.00345 3.14042 D17 -3.13097 0.00030 -0.00104 0.01720 0.01616 -3.11481 D18 0.04092 -0.00015 -0.00066 -0.00533 -0.00599 0.03494 D19 0.00729 0.00021 -0.00075 0.01136 0.01061 0.01790 D20 -3.10401 -0.00024 -0.00038 -0.01117 -0.01153 -3.11554 D21 0.00350 0.00003 0.00132 0.00155 0.00287 0.00638 D22 3.12858 0.00009 0.00121 0.00714 0.00835 3.13692 D23 3.13085 -0.00007 0.00117 -0.00642 -0.00526 3.12559 D24 -0.02726 -0.00001 0.00106 -0.00084 0.00022 -0.02705 D25 -0.00736 0.00006 -0.00009 0.00269 0.00260 -0.00476 D26 3.13549 0.00009 -0.00056 0.00488 0.00432 3.13981 D27 -3.13488 0.00016 0.00006 0.01058 0.01064 -3.12424 D28 0.00797 0.00020 -0.00042 0.01277 0.01236 0.02033 D29 -1.76994 0.00001 -0.00085 0.00431 0.00346 -1.76648 D30 2.42909 0.00002 -0.00086 0.00500 0.00413 2.43322 D31 0.41478 0.00004 -0.00085 0.00520 0.00435 0.41913 D32 1.33704 -0.00003 -0.00005 -0.00135 -0.00139 1.33565 D33 -0.74712 -0.00002 -0.00006 -0.00066 -0.00072 -0.74783 D34 -2.76143 0.00000 -0.00004 -0.00045 -0.00050 -2.76193 D35 0.01238 0.00006 0.00021 0.00252 0.00273 0.01512 D36 -3.13029 0.00003 0.00062 0.00064 0.00126 -3.12903 D37 -3.10131 0.00009 -0.00044 0.00708 0.00663 -3.09468 D38 0.03920 0.00006 -0.00003 0.00519 0.00516 0.04437 D39 -3.04560 0.00003 0.00008 0.00058 0.00066 -3.04493 D40 1.06323 0.00003 0.00010 0.00031 0.00042 1.06364 D41 -1.01496 0.00003 0.00008 0.00046 0.00053 -1.01443 D42 -0.98699 -0.00002 0.00008 -0.00038 -0.00030 -0.98729 D43 3.12183 -0.00002 0.00010 -0.00064 -0.00055 3.12128 D44 1.04364 -0.00002 0.00007 -0.00050 -0.00043 1.04321 D45 1.06582 -0.00001 0.00008 -0.00046 -0.00038 1.06544 D46 -1.10854 -0.00001 0.00010 -0.00072 -0.00062 -1.10916 D47 3.09646 -0.00001 0.00007 -0.00058 -0.00051 3.09595 D48 -1.10730 -0.00001 -0.00006 0.00003 -0.00002 -1.10733 D49 3.09014 -0.00001 -0.00005 0.00003 -0.00003 3.09012 D50 0.99624 -0.00001 -0.00006 0.00001 -0.00005 0.99619 D51 1.08680 0.00001 -0.00008 0.00049 0.00041 1.08721 D52 -0.99893 0.00001 -0.00007 0.00048 0.00041 -0.99853 D53 -3.09284 0.00001 -0.00008 0.00047 0.00039 -3.09245 D54 -3.11723 0.00000 -0.00009 0.00016 0.00007 -3.11716 D55 1.08022 0.00000 -0.00008 0.00016 0.00007 1.08029 D56 -1.01369 -0.00001 -0.00009 0.00014 0.00005 -1.01364 D57 1.12322 0.00001 -0.00003 0.00067 0.00064 1.12385 D58 -0.98658 0.00000 -0.00003 0.00058 0.00056 -0.98603 D59 -3.07348 0.00000 -0.00003 0.00057 0.00054 -3.07294 D60 -1.02871 0.00000 0.00000 0.00027 0.00027 -1.02844 D61 -3.13850 -0.00001 0.00001 0.00018 0.00019 -3.13832 D62 1.05778 -0.00001 0.00001 0.00017 0.00018 1.05796 D63 -3.10409 0.00001 0.00002 0.00056 0.00058 -3.10351 D64 1.06930 0.00001 0.00003 0.00047 0.00050 1.06980 D65 -1.01760 0.00001 0.00003 0.00046 0.00049 -1.01711 D66 -0.00537 -0.00020 0.00162 -0.01083 -0.00922 -0.01459 D67 -3.10416 0.00006 -0.00250 0.01612 0.01367 -3.09049 D68 3.11042 0.00018 0.00130 0.00835 0.00964 3.12006 D69 0.01163 0.00044 -0.00282 0.03530 0.03252 0.04415 D70 0.00130 0.00011 -0.00184 0.00599 0.00415 0.00545 D71 -3.12426 0.00004 -0.00165 0.00051 -0.00116 -3.12541 D72 3.09142 -0.00013 0.00312 -0.02608 -0.02292 3.06850 D73 -0.03413 -0.00019 0.00331 -0.03156 -0.02823 -0.06236 D74 -1.39919 0.00008 -0.00290 -0.00435 -0.00723 -1.40642 D75 0.66519 -0.00004 -0.00033 -0.00771 -0.00803 0.65716 D76 2.66889 0.00004 0.00019 -0.00709 -0.00690 2.66200 D77 1.79602 0.00035 -0.00806 0.02915 0.02109 1.81711 D78 -2.42279 0.00022 -0.00549 0.02579 0.02029 -2.40250 D79 -0.41908 0.00031 -0.00497 0.02641 0.02142 -0.39766 D80 3.09321 -0.00048 0.00134 -0.04550 -0.04417 3.04904 D81 -0.06015 -0.00040 0.00440 -0.04123 -0.03683 -0.09698 D82 -0.06791 -0.00041 0.00115 -0.03886 -0.03770 -0.10561 D83 3.06192 -0.00033 0.00421 -0.03458 -0.03037 3.03155 D84 3.03126 0.00011 0.00050 0.01031 0.01081 3.04207 D85 -1.06799 0.00014 -0.00077 0.01373 0.01297 -1.05502 D86 1.00647 0.00012 -0.00026 0.01184 0.01158 1.01805 D87 0.99038 0.00000 -0.00161 0.01065 0.00904 0.99942 D88 -3.10888 0.00003 -0.00288 0.01408 0.01120 -3.09767 D89 -1.03442 0.00001 -0.00237 0.01218 0.00982 -1.02460 D90 -1.05995 -0.00008 -0.00142 0.00964 0.00821 -1.05174 D91 1.12398 -0.00006 -0.00269 0.01307 0.01036 1.13435 D92 -3.08474 -0.00007 -0.00218 0.01117 0.00898 -3.07576 D93 -0.98529 0.00007 -0.00130 0.00143 0.00012 -0.98517 D94 -3.08074 0.00007 -0.00122 0.00148 0.00026 -3.08048 D95 1.11742 0.00005 -0.00126 0.00120 -0.00006 1.11737 D96 3.08596 -0.00006 0.00101 -0.00352 -0.00251 3.08345 D97 0.99051 -0.00005 0.00109 -0.00347 -0.00238 0.98813 D98 -1.09451 -0.00007 0.00105 -0.00374 -0.00269 -1.09720 D99 1.01576 -0.00001 -0.00013 -0.00166 -0.00179 1.01397 D100 -1.07969 -0.00001 -0.00005 -0.00161 -0.00166 -1.08135 D101 3.11848 -0.00002 -0.00009 -0.00189 -0.00197 3.11650 D102 -1.17364 -0.00006 0.00512 -0.01745 -0.01233 -1.18597 D103 3.02924 -0.00007 0.00463 -0.01707 -0.01244 3.01680 D104 0.93998 -0.00003 0.00463 -0.01628 -0.01165 0.92832 D105 0.98880 -0.00001 0.00376 -0.01394 -0.01018 0.97862 D106 -1.09151 -0.00002 0.00327 -0.01356 -0.01029 -1.10179 D107 3.10241 0.00002 0.00327 -0.01277 -0.00951 3.09291 D108 3.05753 -0.00002 0.00459 -0.01500 -0.01041 3.04712 D109 0.97722 -0.00003 0.00410 -0.01462 -0.01052 0.96670 D110 -1.11204 0.00001 0.00409 -0.01383 -0.00974 -1.12178 D111 3.12345 0.00011 0.00200 0.00235 0.00437 3.12782 D112 -0.03877 0.00000 0.00309 -0.00624 -0.00312 -0.04189 D113 -0.00724 0.00002 -0.00083 -0.00162 -0.00244 -0.00968 D114 3.11374 -0.00009 0.00026 -0.01021 -0.00993 3.10380 D115 -3.12457 -0.00004 -0.00154 -0.00051 -0.00201 -3.12657 D116 0.00776 0.00000 0.00089 0.00286 0.00376 0.01152 D117 0.00252 -0.00004 0.00026 -0.00095 -0.00068 0.00184 D118 3.13732 -0.00002 0.00104 -0.00202 -0.00098 3.13634 D119 -3.11911 0.00008 -0.00077 0.00738 0.00663 -3.11248 D120 0.01569 0.00010 0.00000 0.00631 0.00633 0.02202 D121 -0.00661 -0.00002 -0.00078 -0.00349 -0.00426 -0.01087 D122 -3.13876 0.00001 -0.00112 0.00100 -0.00011 -3.13887 D123 0.00366 0.00004 0.00045 0.00319 0.00364 0.00730 D124 -3.13111 0.00002 -0.00033 0.00428 0.00395 -3.12716 D125 3.13483 0.00001 0.00083 -0.00174 -0.00091 3.13391 D126 0.00006 -0.00001 0.00004 -0.00065 -0.00060 -0.00055 D127 3.10952 -0.00001 -0.00004 -0.00045 -0.00049 3.10903 D128 -0.02074 0.00000 0.00004 -0.00011 -0.00007 -0.02080 D129 0.00251 0.00000 -0.00002 -0.00022 -0.00023 0.00227 D130 -3.12775 0.00000 0.00006 0.00013 0.00019 -3.12756 D131 -3.10600 0.00000 0.00003 0.00019 0.00022 -3.10578 D132 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D133 -0.00456 0.00001 0.00003 0.00046 0.00049 -0.00407 D134 3.13763 0.00000 0.00002 0.00018 0.00020 3.13783 D135 3.12537 0.00000 -0.00005 0.00010 0.00005 3.12542 D136 -0.01563 0.00000 -0.00006 -0.00018 -0.00024 -0.01586 D137 0.00445 -0.00001 -0.00003 -0.00049 -0.00051 0.00394 D138 3.14107 -0.00001 0.00001 -0.00031 -0.00030 3.14076 D139 -3.13774 0.00000 -0.00002 -0.00020 -0.00022 -3.13796 D140 -0.00112 0.00000 0.00001 -0.00003 -0.00001 -0.00114 D141 -0.00255 0.00001 0.00001 0.00031 0.00032 -0.00223 D142 -3.13967 0.00000 -0.00002 0.00015 0.00013 -3.13954 Item Value Threshold Converged? Maximum Force 0.002593 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.203126 0.001800 NO RMS Displacement 0.027316 0.001200 NO Predicted change in Energy=-1.034710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657221 0.437260 -0.155532 2 6 0 -0.300466 0.668694 0.092089 3 6 0 0.425968 -0.543614 -0.054527 4 7 0 -1.787215 -0.922090 -0.436468 5 8 0 -0.396746 -2.786097 -0.631912 6 6 0 -2.966656 -1.744908 -0.706637 7 6 0 -3.439684 -2.588468 0.497320 8 1 0 -2.680111 -2.423725 -1.515635 9 1 0 -3.773566 -1.115148 -1.083323 10 6 0 -4.588097 -3.502907 0.046969 11 1 0 -5.459905 -2.917469 -0.274243 12 1 0 -4.911435 -4.152840 0.867691 13 1 0 -4.287104 -4.145455 -0.788904 14 6 0 -3.843163 -1.741619 1.710583 15 1 0 -2.590582 -3.221709 0.781908 16 1 0 -4.716244 -1.115199 1.490671 17 1 0 -3.029907 -1.083825 2.036063 18 1 0 -4.102916 -2.388105 2.556914 19 6 0 0.636968 1.709782 0.439134 20 7 0 1.910258 1.051320 0.458350 21 6 0 1.784368 -0.313362 0.164152 22 8 0 0.520628 2.908956 0.693363 23 6 0 3.064708 1.859472 0.851133 24 6 0 3.637032 2.750247 -0.273309 25 1 0 2.703908 2.519381 1.645988 26 1 0 3.824413 1.214295 1.291521 27 6 0 4.743023 3.642727 0.308562 28 1 0 4.375004 4.243264 1.148605 29 1 0 5.127329 4.331479 -0.451971 30 1 0 5.590394 3.043751 0.668890 31 6 0 4.133357 1.973478 -1.499015 32 1 0 2.810622 3.397800 -0.591502 33 1 0 5.024122 1.375588 -1.269728 34 1 0 4.405720 2.667725 -2.302428 35 1 0 3.366352 1.297409 -1.891374 36 6 0 2.867964 -1.271322 0.118757 37 6 0 4.244449 -1.116527 0.226876 38 16 0 2.491213 -2.987674 -0.106235 39 6 0 4.155910 -3.418671 -0.027643 40 6 0 4.970107 -2.329167 0.145418 41 1 0 4.742480 -0.165763 0.336461 42 1 0 6.051257 -2.384766 0.206595 43 6 0 -2.699315 1.438967 -0.144702 44 6 0 -2.497814 2.767061 0.208712 45 6 0 -3.661292 3.567000 0.102126 46 1 0 -1.526421 3.136070 0.523068 47 6 0 -4.754817 2.866559 -0.335149 48 1 0 -3.685084 4.624362 0.341284 49 16 0 -4.381482 1.204360 -0.620514 50 1 0 -5.761710 3.224979 -0.504142 51 6 0 -0.513680 -1.587277 -0.400750 52 1 0 4.445442 -4.456984 -0.126601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2188784 0.1137656 0.0785575 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2969.7644704613 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.44D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 -0.000105 0.000018 Ang= -0.03 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12735962 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050778 -0.000019295 0.000570462 2 6 -0.000565808 -0.000135598 0.000544846 3 6 0.000198698 -0.000179232 0.000317124 4 7 0.000026336 0.000035897 -0.000529274 5 8 -0.000043550 0.000008648 0.000249939 6 6 -0.000028737 -0.000051183 0.000004987 7 6 0.000010848 0.000059641 0.000006753 8 1 -0.000017236 -0.000013189 0.000008959 9 1 -0.000018953 0.000010821 0.000026234 10 6 0.000005612 0.000005618 -0.000013639 11 1 -0.000000111 0.000003072 -0.000002313 12 1 0.000002549 0.000001646 -0.000000750 13 1 0.000000704 0.000003325 -0.000000611 14 6 0.000027165 0.000024180 -0.000008847 15 1 0.000008829 -0.000010067 0.000000321 16 1 -0.000021625 0.000029410 -0.000025238 17 1 -0.000006168 0.000003032 -0.000009983 18 1 -0.000008315 -0.000000526 -0.000005240 19 6 0.000590916 -0.000099592 -0.001971665 20 7 -0.000638771 0.000748867 -0.000261379 21 6 0.001003281 0.000784875 0.000463088 22 8 -0.000073611 -0.000126746 0.000650569 23 6 -0.000032175 -0.000401461 0.000623102 24 6 -0.000032219 0.000194961 0.000032403 25 1 0.000053391 -0.000056416 0.000083353 26 1 0.000332549 -0.000485592 -0.000062961 27 6 -0.000005160 -0.000009577 -0.000129547 28 1 -0.000006166 0.000012010 0.000012202 29 1 0.000019230 0.000037540 0.000022594 30 1 0.000000747 0.000028486 0.000025177 31 6 0.000044730 0.000130715 -0.000137808 32 1 0.000023215 -0.000049151 -0.000011836 33 1 0.000035142 0.000232924 -0.000195580 34 1 0.000001074 -0.000011020 0.000031668 35 1 0.000014941 0.000033608 -0.000010807 36 6 -0.001198379 -0.001751562 -0.000081290 37 6 0.000774343 0.000295589 -0.000067257 38 16 -0.000452430 0.000141241 0.000355750 39 6 0.000343689 0.000567371 0.000004402 40 6 0.000050607 -0.000058023 -0.000071569 41 1 -0.000539648 -0.000079427 0.000020762 42 1 0.000110614 0.000000795 0.000046376 43 6 -0.000044334 0.000030219 0.000055245 44 6 0.000006322 -0.000041316 0.000024953 45 6 -0.000002820 0.000003970 0.000007274 46 1 -0.000005740 0.000014411 -0.000025034 47 6 0.000007521 -0.000004478 -0.000024438 48 1 0.000000259 -0.000001816 0.000004163 49 16 0.000039440 -0.000088645 -0.000076723 50 1 0.000000790 -0.000000718 -0.000001970 51 6 -0.000037790 0.000153749 -0.000496741 52 1 -0.000004572 0.000078007 0.000029796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971665 RMS 0.000328109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632242 RMS 0.000212092 Search for a local minimum. Step number 7 out of a maximum of 305 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 1 3 4 5 6 7 DE= -1.28D-04 DEPred=-1.03D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.5676D-01 3.5757D-01 Trust test= 1.23D+00 RLast= 1.19D-01 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00178 0.00230 0.00242 0.00296 0.00296 Eigenvalues --- 0.00321 0.00401 0.00856 0.01227 0.01268 Eigenvalues --- 0.01375 0.01415 0.01486 0.01501 0.01523 Eigenvalues --- 0.01553 0.01588 0.01638 0.01684 0.01717 Eigenvalues --- 0.01780 0.01793 0.01930 0.02020 0.02023 Eigenvalues --- 0.02094 0.02099 0.02116 0.02117 0.02259 Eigenvalues --- 0.02263 0.02538 0.03255 0.03411 0.03452 Eigenvalues --- 0.03977 0.04524 0.04557 0.05014 0.05047 Eigenvalues --- 0.05148 0.05344 0.05346 0.05370 0.05394 Eigenvalues --- 0.05395 0.05485 0.05492 0.05535 0.05540 Eigenvalues --- 0.06196 0.09727 0.09835 0.12797 0.13037 Eigenvalues --- 0.14389 0.15931 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16028 0.16533 0.17255 Eigenvalues --- 0.17314 0.17456 0.18771 0.22012 0.22127 Eigenvalues --- 0.22782 0.22998 0.23772 0.24124 0.24581 Eigenvalues --- 0.24952 0.24977 0.24983 0.24987 0.24993 Eigenvalues --- 0.24996 0.25017 0.25532 0.26776 0.28164 Eigenvalues --- 0.28620 0.28689 0.28917 0.28917 0.29084 Eigenvalues --- 0.29090 0.30750 0.31946 0.32665 0.33890 Eigenvalues --- 0.33890 0.34037 0.34038 0.34056 0.34078 Eigenvalues --- 0.34079 0.34098 0.34105 0.34107 0.34164 Eigenvalues --- 0.34165 0.34189 0.34196 0.34330 0.34341 Eigenvalues --- 0.34748 0.34854 0.35325 0.35335 0.35475 Eigenvalues --- 0.35498 0.35749 0.35772 0.36371 0.36536 Eigenvalues --- 0.36818 0.37410 0.37817 0.38742 0.38849 Eigenvalues --- 0.39406 0.40779 0.41735 0.42709 0.44068 Eigenvalues --- 0.44195 0.44401 0.45192 0.45359 0.48835 Eigenvalues --- 0.49467 0.51289 0.90753 0.90897 1.01659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.75926564D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50348 -0.06594 -0.28170 -0.15584 Iteration 1 RMS(Cart)= 0.09714828 RMS(Int)= 0.00391234 Iteration 2 RMS(Cart)= 0.00647109 RMS(Int)= 0.00019732 Iteration 3 RMS(Cart)= 0.00003349 RMS(Int)= 0.00019673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64269 -0.00008 0.00006 -0.00018 -0.00012 2.64257 R2 2.63456 -0.00008 0.00008 -0.00060 -0.00053 2.63403 R3 2.73161 -0.00006 0.00026 0.00036 0.00062 2.73223 R4 2.68507 0.00007 0.00067 0.00129 0.00170 2.68677 R5 2.72742 0.00011 0.00118 0.00175 0.00283 2.73025 R6 2.63621 0.00009 -0.00208 -0.00247 -0.00464 2.63157 R7 2.73328 0.00008 0.00036 0.00131 0.00169 2.73497 R8 2.76514 0.00000 0.00008 0.00016 0.00024 2.76539 R9 2.71598 -0.00002 0.00043 0.00106 0.00149 2.71746 R10 2.31773 -0.00006 0.00010 -0.00070 -0.00060 2.31713 R11 2.91830 -0.00010 0.00018 0.00003 0.00021 2.91851 R12 2.06783 0.00000 -0.00005 -0.00019 -0.00024 2.06759 R13 2.06110 0.00001 -0.00006 -0.00002 -0.00008 2.06102 R14 2.90174 -0.00001 -0.00002 -0.00013 -0.00015 2.90159 R15 2.89810 0.00000 0.00005 0.00010 0.00015 2.89825 R16 2.07264 0.00001 0.00001 0.00015 0.00015 2.07280 R17 2.07523 0.00000 -0.00003 -0.00005 -0.00008 2.07515 R18 2.07056 0.00000 0.00001 0.00002 0.00003 2.07059 R19 2.07194 0.00000 0.00001 0.00000 0.00001 2.07195 R20 2.07271 0.00004 -0.00004 0.00005 0.00000 2.07271 R21 2.07010 0.00000 -0.00001 -0.00005 -0.00006 2.07004 R22 2.07155 0.00000 0.00001 0.00002 0.00002 2.07158 R23 2.70911 -0.00029 -0.00241 -0.00574 -0.00792 2.70119 R24 2.32689 0.00002 0.00012 0.00012 0.00024 2.32713 R25 2.64882 -0.00002 0.00112 0.00287 0.00422 2.65304 R26 2.76452 0.00023 -0.00145 -0.00205 -0.00351 2.76101 R27 2.73451 -0.00016 -0.00099 -0.00048 -0.00147 2.73304 R28 2.91864 0.00066 -0.00092 0.00100 0.00008 2.91872 R29 2.06789 0.00001 0.00073 0.00161 0.00234 2.07023 R30 2.05915 0.00050 -0.00008 0.00108 0.00100 2.06015 R31 2.90201 0.00002 0.00003 0.00020 0.00023 2.90225 R32 2.89817 0.00010 -0.00032 -0.00006 -0.00038 2.89779 R33 2.07313 -0.00004 0.00028 0.00038 0.00067 2.07380 R34 2.07160 0.00002 -0.00001 0.00006 0.00005 2.07166 R35 2.07051 0.00002 0.00001 0.00013 0.00014 2.07065 R36 2.07582 -0.00001 -0.00008 -0.00016 -0.00023 2.07558 R37 2.07311 -0.00014 0.00011 0.00012 0.00022 2.07334 R38 2.07150 -0.00003 0.00003 -0.00017 -0.00014 2.07136 R39 2.06950 -0.00003 0.00024 0.00034 0.00057 2.07007 R40 2.62554 0.00016 -0.00367 -0.00349 -0.00714 2.61839 R41 3.34777 -0.00044 0.00434 0.00555 0.00989 3.35766 R42 2.67496 -0.00039 0.00258 0.00047 0.00306 2.67802 R43 2.03880 -0.00032 0.00291 0.00121 0.00412 2.04292 R44 3.25294 0.00056 -0.00144 0.00140 -0.00007 3.25287 R45 2.59098 -0.00016 0.00006 -0.00113 -0.00108 2.58990 R46 2.04555 -0.00008 0.00004 -0.00099 -0.00095 2.04460 R47 2.04904 0.00011 -0.00029 0.00081 0.00052 2.04957 R48 2.62484 -0.00004 -0.00001 -0.00021 -0.00022 2.62462 R49 3.33317 -0.00003 0.00006 0.00002 0.00008 3.33325 R50 2.67578 0.00000 0.00003 -0.00003 0.00000 2.67578 R51 2.05154 -0.00001 0.00003 0.00004 0.00008 2.05162 R52 2.58942 0.00002 -0.00003 0.00005 0.00002 2.58945 R53 2.04909 0.00000 0.00000 0.00000 0.00000 2.04910 R54 3.26421 0.00000 -0.00003 -0.00008 -0.00011 3.26410 R55 2.04480 0.00000 0.00000 -0.00001 -0.00001 2.04479 A1 1.86242 0.00002 0.00061 0.00080 0.00142 1.86384 A2 2.19372 0.00028 -0.00059 0.00047 -0.00012 2.19360 A3 2.22682 -0.00030 -0.00002 -0.00128 -0.00131 2.22551 A4 1.91404 0.00007 -0.00111 -0.00010 -0.00117 1.91287 A5 2.48503 0.00014 -0.00045 -0.00006 -0.00051 2.48453 A6 1.88409 -0.00021 0.00154 0.00010 0.00155 1.88564 A7 1.91860 0.00002 -0.00191 -0.00155 -0.00356 1.91504 A8 1.88410 -0.00013 0.00110 -0.00053 0.00057 1.88468 A9 2.48033 0.00011 0.00074 0.00187 0.00253 2.48286 A10 2.29248 -0.00017 0.00023 -0.00026 -0.00011 2.29237 A11 1.94297 0.00000 0.00030 -0.00020 0.00002 1.94299 A12 2.04718 0.00017 -0.00063 -0.00012 -0.00083 2.04635 A13 1.99338 -0.00013 0.00003 -0.00062 -0.00059 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-0.00254 -0.00174 0.00010 D118 3.13634 0.00000 -0.00157 -0.00182 -0.00337 3.13297 D119 -3.11248 -0.00003 0.00820 0.01261 0.02081 -3.09166 D120 0.02202 0.00001 0.00581 0.01332 0.01918 0.04120 D121 -0.01087 0.00006 -0.00527 -0.01000 -0.01527 -0.02614 D122 -3.13887 0.00001 0.00073 -0.00111 -0.00026 -3.13913 D123 0.00730 -0.00003 0.00359 0.00905 0.01268 0.01998 D124 -3.12716 -0.00006 0.00598 0.00835 0.01436 -3.11280 D125 3.13391 0.00004 -0.00303 -0.00067 -0.00364 3.13028 D126 -0.00055 0.00000 -0.00063 -0.00137 -0.00196 -0.00250 D127 3.10903 -0.00002 -0.00064 -0.00290 -0.00355 3.10548 D128 -0.02080 -0.00001 -0.00030 -0.00136 -0.00166 -0.02247 D129 0.00227 0.00001 -0.00018 0.00037 0.00018 0.00246 D130 -3.12756 0.00002 0.00016 0.00191 0.00207 -3.12549 D131 -3.10578 0.00002 0.00058 0.00277 0.00335 -3.10243 D132 -0.00005 -0.00001 0.00011 -0.00055 -0.00044 -0.00048 D133 -0.00407 -0.00001 0.00018 0.00008 0.00026 -0.00381 D134 3.13783 0.00000 0.00019 0.00021 0.00040 3.13823 D135 3.12542 -0.00002 -0.00017 -0.00150 -0.00167 3.12374 D136 -0.01586 -0.00001 -0.00016 -0.00137 -0.00153 -0.01740 D137 0.00394 0.00001 -0.00009 -0.00050 -0.00059 0.00335 D138 3.14076 0.00001 -0.00004 -0.00016 -0.00020 3.14056 D139 -3.13796 0.00000 -0.00010 -0.00063 -0.00074 -3.13870 D140 -0.00114 0.00000 -0.00005 -0.00029 -0.00034 -0.00148 D141 -0.00223 0.00000 -0.00001 0.00060 0.00059 -0.00164 D142 -3.13954 0.00000 -0.00006 0.00029 0.00024 -3.13930 Item Value Threshold Converged? Maximum Force 0.001632 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.766406 0.001800 NO RMS Displacement 0.099669 0.001200 NO Predicted change in Energy=-2.556840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660136 0.430147 -0.172437 2 6 0 -0.302066 0.654975 0.073702 3 6 0 0.417418 -0.562319 -0.074592 4 7 0 -1.799587 -0.928834 -0.449197 5 8 0 -0.423695 -2.805098 -0.629590 6 6 0 -2.987113 -1.749520 -0.689479 7 6 0 -3.453023 -2.562675 0.538085 8 1 0 -2.712505 -2.447742 -1.485830 9 1 0 -3.794367 -1.123789 -1.071975 10 6 0 -4.608680 -3.482987 0.119625 11 1 0 -5.480788 -2.901860 -0.208392 12 1 0 -4.927685 -4.111562 0.958500 13 1 0 -4.317264 -4.146815 -0.702911 14 6 0 -3.842939 -1.685574 1.734270 15 1 0 -2.603874 -3.192435 0.830465 16 1 0 -4.715457 -1.061132 1.506628 17 1 0 -3.024659 -1.023383 2.037360 18 1 0 -4.098142 -2.310876 2.597745 19 6 0 0.642817 1.695111 0.409435 20 7 0 1.911033 1.035687 0.409669 21 6 0 1.777050 -0.331115 0.118266 22 8 0 0.530053 2.891385 0.679090 23 6 0 3.064391 1.798159 0.882020 24 6 0 3.654101 2.769810 -0.163769 25 1 0 2.703266 2.405989 1.718856 26 1 0 3.806488 1.107622 1.283206 27 6 0 4.773796 3.593181 0.489709 28 1 0 4.414561 4.125214 1.378364 29 1 0 5.167696 4.338988 -0.209761 30 1 0 5.612706 2.954393 0.797208 31 6 0 4.131398 2.104993 -1.460553 32 1 0 2.834886 3.454206 -0.418315 33 1 0 5.044843 1.516413 -1.309027 34 1 0 4.360312 2.869197 -2.212259 35 1 0 3.368052 1.442816 -1.883399 36 6 0 2.864398 -1.282128 0.048106 37 6 0 4.236898 -1.105718 -0.022574 38 16 0 2.498135 -3.020650 0.028181 39 6 0 4.169831 -3.427183 -0.028331 40 6 0 4.971971 -2.316552 -0.065553 41 1 0 4.721118 -0.141496 -0.089760 42 1 0 6.054063 -2.352209 -0.129804 43 6 0 -2.696834 1.437934 -0.164499 44 6 0 -2.491974 2.763010 0.197751 45 6 0 -3.649648 3.569974 0.081347 46 1 0 -1.521901 3.125477 0.523718 47 6 0 -4.741939 2.877787 -0.371900 48 1 0 -3.670234 4.626371 0.325034 49 16 0 -4.374488 1.215081 -0.661574 50 1 0 -5.744764 3.242766 -0.550730 51 6 0 -0.529718 -1.602699 -0.413957 52 1 0 4.474324 -4.464986 -0.057965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2185109 0.1134842 0.0784208 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2967.9122666262 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.47D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001619 -0.000189 0.001084 Ang= -0.22 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12754881 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110157 0.000512289 0.000931870 2 6 -0.001252256 0.000052749 0.000465348 3 6 -0.000193507 0.000615119 0.000190420 4 7 0.000269947 -0.000339243 -0.000830911 5 8 0.000524490 0.000485306 0.000417863 6 6 -0.000040843 -0.000062417 0.000144647 7 6 0.000036399 0.000056935 -0.000020147 8 1 0.000029484 -0.000009742 0.000035828 9 1 -0.000021183 0.000082033 0.000014361 10 6 -0.000008612 -0.000040670 -0.000008201 11 1 -0.000024227 0.000015146 -0.000005407 12 1 -0.000007638 0.000003501 -0.000002764 13 1 0.000014555 0.000029586 0.000005563 14 6 0.000039253 -0.000008350 -0.000017013 15 1 0.000000120 0.000002499 -0.000025312 16 1 -0.000014510 0.000039399 -0.000034266 17 1 -0.000018221 -0.000002512 0.000005594 18 1 -0.000003767 0.000005843 0.000003463 19 6 -0.000804307 -0.000279223 -0.001943324 20 7 0.000296670 -0.002428500 -0.000459555 21 6 0.000670558 0.001174113 0.000968534 22 8 -0.000209344 0.000169894 0.000681484 23 6 0.000436784 0.001052613 0.000308169 24 6 -0.000143937 0.001280248 0.000302919 25 1 -0.000063124 -0.000755143 0.000091883 26 1 0.001378548 -0.000903277 -0.000952534 27 6 -0.000046531 0.000093551 -0.000317704 28 1 0.000010751 0.000065588 0.000004457 29 1 0.000014717 0.000071092 0.000052176 30 1 0.000008440 -0.000103233 -0.000030705 31 6 -0.000349125 0.000089632 -0.000134881 32 1 0.000380472 -0.000318343 -0.000074378 33 1 0.000209670 0.000530892 -0.000254758 34 1 0.000241476 -0.000124541 -0.000001923 35 1 0.000164935 0.000124527 -0.000101928 36 6 -0.003139962 -0.005036821 0.000080426 37 6 0.003039847 0.000784941 -0.000454577 38 16 -0.001305915 0.002688806 0.001140166 39 6 0.000416501 0.001705359 -0.000683672 40 6 0.001365705 0.001186558 0.000054273 41 1 -0.001418457 -0.001102465 0.001141117 42 1 -0.000002891 -0.000351581 0.000087714 43 6 -0.000009753 -0.000092943 -0.000019445 44 6 0.000099906 -0.000049526 0.000012304 45 6 -0.000026445 0.000059094 0.000026243 46 1 0.000012047 -0.000042102 0.000006388 47 6 0.000030380 0.000016640 -0.000075261 48 1 -0.000012538 -0.000008979 0.000028619 49 16 0.000109328 -0.000094962 -0.000115883 50 1 -0.000007221 -0.000000639 0.000013299 51 6 -0.000384586 -0.000492304 -0.000731398 52 1 -0.000402242 -0.000346440 0.000080820 ------------------------------------------------------------------- Cartesian Forces: Max 0.005036821 RMS 0.000783271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003480475 RMS 0.000535363 Search for a local minimum. Step number 8 out of a maximum of 305 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 5 6 7 8 DE= -1.89D-04 DEPred=-2.56D-04 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 6.0000D-01 1.2808D+00 Trust test= 7.40D-01 RLast= 4.27D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00202 0.00230 0.00239 0.00296 0.00296 Eigenvalues --- 0.00321 0.00392 0.00856 0.01240 0.01290 Eigenvalues --- 0.01386 0.01409 0.01486 0.01517 0.01541 Eigenvalues --- 0.01553 0.01604 0.01639 0.01689 0.01742 Eigenvalues --- 0.01775 0.01796 0.01920 0.02020 0.02025 Eigenvalues --- 0.02094 0.02100 0.02116 0.02118 0.02260 Eigenvalues --- 0.02263 0.03096 0.03342 0.03499 0.03553 Eigenvalues --- 0.04020 0.04536 0.04558 0.05012 0.05087 Eigenvalues --- 0.05141 0.05345 0.05345 0.05370 0.05395 Eigenvalues --- 0.05396 0.05478 0.05492 0.05541 0.05552 Eigenvalues --- 0.06610 0.09717 0.09750 0.12456 0.13034 Eigenvalues --- 0.13844 0.15962 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16013 0.16037 0.16540 0.17247 Eigenvalues --- 0.17310 0.17611 0.18584 0.22039 0.22128 Eigenvalues --- 0.22889 0.22951 0.23770 0.23826 0.24545 Eigenvalues --- 0.24921 0.24940 0.24972 0.24982 0.24988 Eigenvalues --- 0.24991 0.25153 0.25514 0.26519 0.28167 Eigenvalues --- 0.28636 0.28689 0.28917 0.28917 0.29090 Eigenvalues --- 0.29098 0.31355 0.31947 0.32762 0.33890 Eigenvalues --- 0.33891 0.34038 0.34038 0.34070 0.34078 Eigenvalues --- 0.34079 0.34090 0.34105 0.34106 0.34164 Eigenvalues --- 0.34165 0.34189 0.34195 0.34330 0.34342 Eigenvalues --- 0.34748 0.34791 0.35334 0.35378 0.35475 Eigenvalues --- 0.35520 0.35749 0.35794 0.36215 0.36535 Eigenvalues --- 0.36812 0.37386 0.38166 0.38751 0.38850 Eigenvalues --- 0.40339 0.41511 0.41741 0.42793 0.44064 Eigenvalues --- 0.44317 0.44797 0.45192 0.45434 0.48850 Eigenvalues --- 0.49467 0.54431 0.90860 0.90870 1.00453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47253162D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82154 -0.22277 0.03918 0.19222 0.16983 Iteration 1 RMS(Cart)= 0.02511818 RMS(Int)= 0.00023203 Iteration 2 RMS(Cart)= 0.00035976 RMS(Int)= 0.00013242 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64257 -0.00040 -0.00006 -0.00060 -0.00066 2.64191 R2 2.63403 0.00050 0.00008 0.00094 0.00103 2.63506 R3 2.73223 -0.00029 -0.00032 0.00013 -0.00018 2.73205 R4 2.68677 -0.00042 -0.00087 0.00021 -0.00050 2.68627 R5 2.73025 -0.00012 -0.00149 0.00153 0.00012 2.73037 R6 2.63157 0.00010 0.00266 -0.00326 -0.00055 2.63103 R7 2.73497 -0.00020 -0.00065 0.00034 -0.00032 2.73465 R8 2.76539 -0.00005 -0.00010 0.00015 0.00005 2.76544 R9 2.71746 -0.00007 -0.00072 0.00074 0.00003 2.71749 R10 2.31713 -0.00050 0.00016 -0.00013 0.00004 2.31717 R11 2.91851 -0.00016 -0.00018 0.00014 -0.00004 2.91847 R12 2.06759 -0.00001 0.00008 -0.00016 -0.00008 2.06751 R13 2.06102 0.00006 0.00006 -0.00006 0.00000 2.06102 R14 2.90159 0.00002 0.00004 0.00001 0.00005 2.90164 R15 2.89825 -0.00003 -0.00007 0.00006 -0.00001 2.89824 R16 2.07280 -0.00001 -0.00003 0.00002 -0.00001 2.07279 R17 2.07515 0.00003 0.00004 -0.00001 0.00003 2.07518 R18 2.07059 -0.00001 -0.00001 0.00000 -0.00001 2.07058 R19 2.07195 -0.00001 -0.00001 -0.00001 -0.00002 2.07193 R20 2.07271 0.00004 0.00003 -0.00005 -0.00002 2.07269 R21 2.07004 -0.00002 0.00002 -0.00005 -0.00003 2.07001 R22 2.07158 0.00000 -0.00001 0.00002 0.00000 2.07158 R23 2.70119 0.00168 0.00337 -0.00187 0.00135 2.70254 R24 2.32713 0.00033 -0.00018 0.00035 0.00018 2.32730 R25 2.65304 -0.00119 -0.00168 0.00126 -0.00058 2.65247 R26 2.76101 0.00203 0.00185 0.00076 0.00262 2.76363 R27 2.73304 -0.00086 0.00124 -0.00162 -0.00038 2.73265 R28 2.91872 0.00161 0.00052 -0.00058 -0.00006 2.91866 R29 2.07023 -0.00033 -0.00096 0.00129 0.00033 2.07057 R30 2.06015 0.00117 -0.00030 0.00018 -0.00012 2.06003 R31 2.90225 -0.00005 -0.00007 -0.00006 -0.00013 2.90212 R32 2.89779 0.00021 0.00031 -0.00040 -0.00009 2.89770 R33 2.07380 -0.00047 -0.00038 -0.00050 -0.00088 2.07292 R34 2.07166 0.00004 0.00001 0.00009 0.00009 2.07175 R35 2.07065 0.00002 -0.00003 0.00003 0.00000 2.07064 R36 2.07558 0.00006 0.00009 -0.00002 0.00007 2.07565 R37 2.07334 -0.00014 -0.00006 0.00076 0.00070 2.07404 R38 2.07136 -0.00004 -0.00001 -0.00007 -0.00009 2.07128 R39 2.07007 -0.00016 -0.00026 0.00038 0.00011 2.07018 R40 2.61839 0.00167 0.00441 -0.00334 0.00105 2.61945 R41 3.35766 -0.00348 -0.00558 0.00049 -0.00508 3.35257 R42 2.67802 -0.00116 -0.00271 0.00233 -0.00039 2.67762 R43 2.04292 -0.00170 -0.00302 0.00192 -0.00110 2.04182 R44 3.25287 0.00118 0.00148 0.00030 0.00179 3.25466 R45 2.58990 0.00039 0.00004 -0.00001 0.00003 2.58993 R46 2.04460 0.00022 0.00009 0.00010 0.00018 2.04478 R47 2.04957 0.00000 0.00018 -0.00018 0.00000 2.04957 R48 2.62462 -0.00007 0.00005 -0.00014 -0.00010 2.62453 R49 3.33325 -0.00010 -0.00005 -0.00006 -0.00011 3.33314 R50 2.67578 0.00003 -0.00003 0.00006 0.00004 2.67582 R51 2.05162 0.00000 -0.00004 0.00008 0.00004 2.05165 R52 2.58945 0.00005 0.00002 0.00000 0.00002 2.58946 R53 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R54 3.26410 0.00006 0.00005 0.00008 0.00013 3.26423 R55 2.04479 0.00000 0.00000 0.00000 0.00000 2.04479 A1 1.86384 -0.00010 -0.00081 0.00075 -0.00007 1.86377 A2 2.19360 0.00006 0.00049 -0.00174 -0.00126 2.19235 A3 2.22551 0.00004 0.00032 0.00089 0.00121 2.22672 A4 1.91287 0.00012 0.00118 -0.00112 0.00003 1.91290 A5 2.48453 0.00063 0.00045 0.00056 0.00102 2.48555 A6 1.88564 -0.00075 -0.00161 0.00044 -0.00112 1.88452 A7 1.91504 0.00060 0.00224 -0.00160 0.00070 1.91574 A8 1.88468 0.00020 -0.00108 0.00163 0.00055 1.88523 A9 2.48286 -0.00079 -0.00103 -0.00038 -0.00135 2.48151 A10 2.29237 -0.00017 -0.00018 0.00016 0.00002 2.29239 A11 1.94299 -0.00011 -0.00026 0.00011 -0.00012 1.94288 A12 2.04635 0.00027 0.00070 -0.00085 -0.00011 2.04623 A13 1.99278 0.00019 0.00009 0.00091 0.00101 1.99379 A14 1.84806 -0.00006 0.00029 -0.00114 -0.00084 1.84722 A15 1.91396 -0.00010 -0.00051 0.00060 0.00009 1.91405 A16 1.89467 -0.00003 0.00004 -0.00059 -0.00056 1.89411 A17 1.93643 -0.00006 0.00001 0.00023 0.00025 1.93668 A18 1.87197 0.00005 0.00009 -0.00016 -0.00007 1.87189 A19 1.90288 -0.00005 -0.00015 -0.00018 -0.00033 1.90255 A20 1.97743 -0.00003 -0.00010 0.00042 0.00033 1.97775 A21 1.85524 0.00002 0.00009 -0.00015 -0.00006 1.85518 A22 1.94334 0.00004 0.00004 -0.00002 0.00001 1.94335 A23 1.88724 0.00000 0.00005 -0.00010 -0.00005 1.88719 A24 1.89364 0.00001 0.00008 0.00001 0.00009 1.89372 A25 1.94116 0.00000 0.00003 -0.00003 0.00000 1.94116 A26 1.93298 0.00002 -0.00003 0.00020 0.00017 1.93315 A27 1.94690 -0.00004 -0.00002 -0.00017 -0.00019 1.94670 A28 1.87660 -0.00001 0.00000 0.00000 0.00000 1.87660 A29 1.88325 0.00001 -0.00001 -0.00005 -0.00005 1.88320 A30 1.88011 0.00001 0.00003 0.00006 0.00008 1.88019 A31 1.94545 -0.00003 0.00005 -0.00015 -0.00010 1.94536 A32 1.95153 0.00002 -0.00013 0.00030 0.00016 1.95169 A33 1.92550 0.00001 0.00010 -0.00015 -0.00005 1.92546 A34 1.88336 0.00000 0.00001 -0.00004 -0.00003 1.88333 A35 1.87867 0.00002 0.00001 0.00004 0.00005 1.87872 A36 1.87631 -0.00001 -0.00004 -0.00001 -0.00004 1.87626 A37 1.82158 0.00059 0.00130 -0.00007 0.00094 1.82252 A38 2.33277 -0.00042 -0.00033 -0.00101 -0.00117 2.33160 A39 2.12863 -0.00016 -0.00099 0.00117 0.00034 2.12897 A40 1.94381 -0.00086 -0.00038 -0.00167 -0.00160 1.94221 A41 2.04843 0.00047 -0.00499 0.00620 0.00247 2.05091 A42 2.27904 0.00039 0.00783 -0.00996 -0.00116 2.27788 A43 1.85830 0.00043 -0.00153 0.00262 0.00078 1.85908 A44 2.23719 -0.00060 -0.00295 -0.00215 -0.00494 2.23226 A45 2.18768 0.00017 0.00441 -0.00041 0.00416 2.19184 A46 1.99413 0.00147 0.00218 -0.00286 -0.00067 1.99345 A47 1.85072 -0.00066 -0.00370 0.00786 0.00419 1.85491 A48 1.90262 -0.00036 0.00280 -0.00372 -0.00091 1.90170 A49 1.86924 -0.00071 0.00402 -0.00114 0.00286 1.87210 A50 1.96898 -0.00031 -0.00488 -0.00164 -0.00652 1.96247 A51 1.86996 0.00049 -0.00057 0.00263 0.00202 1.87198 A52 1.90448 -0.00015 -0.00030 0.00027 0.00001 1.90450 A53 2.00281 0.00109 -0.00385 0.00064 -0.00321 1.99960 A54 1.83835 -0.00033 0.00344 -0.00208 0.00135 1.83969 A55 1.94479 -0.00069 -0.00069 -0.00033 -0.00098 1.94381 A56 1.88451 0.00026 0.00002 0.00137 0.00139 1.88590 A57 1.88239 -0.00018 0.00178 0.00011 0.00187 1.88426 A58 1.94571 0.00005 0.00023 -0.00003 0.00020 1.94591 A59 1.93411 0.00012 0.00002 0.00001 0.00003 1.93414 A60 1.94354 -0.00015 -0.00049 0.00019 -0.00030 1.94324 A61 1.88067 -0.00009 0.00002 -0.00038 -0.00036 1.88031 A62 1.88136 0.00005 0.00026 -0.00007 0.00019 1.88155 A63 1.87549 0.00002 -0.00003 0.00028 0.00024 1.87573 A64 1.95511 0.00007 -0.00129 0.00010 -0.00118 1.95393 A65 1.92058 0.00005 0.00116 -0.00080 0.00036 1.92093 A66 1.95154 0.00027 0.00032 0.00037 0.00069 1.95223 A67 1.87010 -0.00035 0.00054 -0.00148 -0.00094 1.86916 A68 1.88513 0.00004 -0.00066 0.00154 0.00089 1.88602 A69 1.87785 -0.00011 -0.00006 0.00023 0.00018 1.87803 A70 2.29626 -0.00160 -0.00179 -0.00500 -0.00673 2.28953 A71 2.08170 0.00023 0.00060 0.00401 0.00468 2.08638 A72 1.90518 0.00137 0.00108 0.00092 0.00203 1.90722 A73 1.98949 -0.00006 0.00135 -0.00171 -0.00032 1.98916 A74 2.16567 -0.00080 0.00062 -0.00472 -0.00402 2.16165 A75 2.12687 0.00088 -0.00171 0.00611 0.00449 2.13136 A76 1.60206 -0.00113 -0.00209 0.00097 -0.00109 1.60097 A77 1.95833 0.00143 0.00398 -0.00272 0.00131 1.95964 A78 2.09525 -0.00121 -0.00434 0.00263 -0.00167 2.09358 A79 2.22919 -0.00021 0.00045 0.00001 0.00050 2.22968 A80 1.96924 -0.00160 -0.00424 0.00248 -0.00177 1.96748 A81 2.15004 0.00116 0.00331 -0.00135 0.00197 2.15201 A82 2.16386 0.00044 0.00094 -0.00114 -0.00020 2.16367 A83 2.16599 -0.00008 -0.00034 -0.00056 -0.00090 2.16510 A84 2.20478 -0.00004 0.00033 0.00045 0.00078 2.20556 A85 1.91169 0.00013 0.00005 0.00004 0.00009 1.91177 A86 1.98415 -0.00005 0.00000 0.00004 0.00004 1.98419 A87 2.12778 -0.00002 0.00001 -0.00022 -0.00021 2.12757 A88 2.17117 0.00007 0.00000 0.00018 0.00017 2.17134 A89 1.97255 -0.00004 -0.00005 -0.00007 -0.00011 1.97244 A90 2.15588 0.00002 0.00002 0.00004 0.00006 2.15593 A91 2.15476 0.00002 0.00003 0.00003 0.00006 2.15481 A92 1.95212 0.00003 0.00005 0.00001 0.00006 1.95218 A93 2.24342 -0.00002 0.00001 -0.00009 -0.00008 2.24335 A94 2.08763 -0.00001 -0.00007 0.00008 0.00001 2.08764 A95 1.60426 -0.00007 -0.00005 -0.00002 -0.00008 1.60418 A96 1.82016 -0.00010 0.00099 -0.00127 -0.00030 1.81986 A97 2.33168 -0.00065 -0.00091 -0.00012 -0.00102 2.33066 A98 2.13125 0.00075 -0.00007 0.00143 0.00137 2.13262 D1 0.01968 -0.00022 -0.00151 -0.00207 -0.00355 0.01613 D2 3.13952 -0.00035 0.00343 -0.01156 -0.00822 3.13130 D3 -3.10022 0.00001 -0.00141 0.00287 0.00150 -3.09873 D4 0.01962 -0.00011 0.00353 -0.00662 -0.00317 0.01645 D5 3.05970 0.00017 0.00909 -0.00703 0.00206 3.06177 D6 -0.02067 0.00029 0.00129 0.00506 0.00635 -0.01433 D7 -0.10410 -0.00007 0.00899 -0.01213 -0.00316 -0.10726 D8 3.09871 0.00005 0.00119 -0.00004 0.00112 3.09984 D9 -0.09405 -0.00027 0.00452 -0.01442 -0.00990 -0.10395 D10 3.00242 -0.00030 0.00568 -0.01661 -0.01093 2.99149 D11 3.07372 0.00001 0.00466 -0.00844 -0.00377 3.06994 D12 -0.11299 -0.00002 0.00582 -0.01063 -0.00481 -0.11780 D13 3.10104 0.00018 0.00700 -0.00966 -0.00268 3.09837 D14 -0.01166 0.00008 0.00119 -0.00161 -0.00044 -0.01210 D15 -0.02658 0.00025 0.00383 -0.00358 0.00029 -0.02629 D16 -3.13928 0.00014 -0.00198 0.00448 0.00252 -3.13675 D17 -3.09395 0.00033 -0.00846 0.02186 0.01343 -3.08052 D18 0.06988 0.00017 -0.01066 0.01665 0.00585 0.07573 D19 0.02609 0.00021 -0.00356 0.01245 0.00882 0.03491 D20 -3.09327 0.00005 -0.00576 0.00724 0.00124 -3.09202 D21 0.01541 -0.00061 -0.00243 -0.00708 -0.00952 0.00589 D22 -3.13118 -0.00081 -0.00765 0.00600 -0.00186 -3.13304 D23 3.11210 -0.00040 0.00660 -0.01956 -0.01290 3.09920 D24 -0.03448 -0.00059 0.00138 -0.00648 -0.00524 -0.03973 D25 -0.00091 0.00009 -0.00039 0.00445 0.00408 0.00317 D26 -3.12720 0.00013 -0.00257 0.00117 -0.00136 -3.12856 D27 -3.09806 -0.00013 -0.00934 0.01685 0.00742 -3.09064 D28 0.05883 -0.00009 -0.01152 0.01357 0.00198 0.06081 D29 -1.73972 0.00010 -0.00834 0.00964 0.00130 -1.73842 D30 2.46005 0.00007 -0.00864 0.01061 0.00197 2.46202 D31 0.44565 0.00009 -0.00866 0.01112 0.00246 0.44810 D32 1.33773 -0.00003 -0.00019 -0.00300 -0.00319 1.33454 D33 -0.74569 -0.00006 -0.00048 -0.00203 -0.00252 -0.74821 D34 -2.76009 -0.00004 -0.00050 -0.00153 -0.00203 -2.76212 D35 0.01337 -0.00024 -0.00055 -0.00593 -0.00648 0.00689 D36 -3.14130 -0.00028 0.00131 -0.00314 -0.00185 3.14003 D37 -3.07654 -0.00012 -0.00712 0.00424 -0.00287 -3.07941 D38 0.05198 -0.00017 -0.00526 0.00703 0.00176 0.05374 D39 -3.04164 -0.00001 -0.00084 0.00085 0.00001 -3.04163 D40 1.06703 -0.00001 -0.00071 0.00072 0.00001 1.06704 D41 -1.01104 -0.00003 -0.00081 0.00057 -0.00024 -1.01128 D42 -0.98471 0.00001 -0.00039 -0.00042 -0.00081 -0.98552 D43 3.12396 0.00001 -0.00025 -0.00055 -0.00081 3.12315 D44 1.04590 0.00000 -0.00036 -0.00071 -0.00106 1.04483 D45 1.06811 0.00002 -0.00025 -0.00085 -0.00110 1.06702 D46 -1.10640 0.00002 -0.00011 -0.00098 -0.00109 -1.10750 D47 3.09872 0.00000 -0.00022 -0.00113 -0.00135 3.09737 D48 -1.10669 0.00002 -0.00019 -0.00038 -0.00057 -1.10726 D49 3.09076 0.00001 -0.00020 -0.00049 -0.00068 3.09008 D50 0.99681 0.00000 -0.00019 -0.00058 -0.00078 0.99604 D51 1.08770 -0.00002 -0.00040 0.00001 -0.00039 1.08731 D52 -0.99804 -0.00003 -0.00041 -0.00009 -0.00050 -0.99854 D53 -3.09198 -0.00004 -0.00040 -0.00019 -0.00059 -3.09257 D54 -3.11674 0.00002 -0.00025 -0.00005 -0.00031 -3.11705 D55 1.08071 0.00001 -0.00025 -0.00016 -0.00041 1.08029 D56 -1.01324 0.00000 -0.00025 -0.00025 -0.00051 -1.01375 D57 1.12379 -0.00004 -0.00038 -0.00045 -0.00083 1.12296 D58 -0.98604 -0.00002 -0.00033 -0.00051 -0.00084 -0.98687 D59 -3.07321 -0.00003 -0.00027 -0.00059 -0.00086 -3.07407 D60 -1.02864 0.00001 -0.00014 -0.00051 -0.00065 -1.02928 D61 -3.13846 0.00003 -0.00009 -0.00057 -0.00066 -3.13912 D62 1.05755 0.00002 -0.00003 -0.00065 -0.00068 1.05687 D63 -3.10356 -0.00002 -0.00027 -0.00038 -0.00065 -3.10421 D64 1.06980 0.00000 -0.00022 -0.00044 -0.00066 1.06914 D65 -1.01737 -0.00001 -0.00016 -0.00052 -0.00068 -1.01805 D66 -0.01735 -0.00062 0.00215 -0.01736 -0.01516 -0.03251 D67 -3.01129 -0.00068 -0.02949 0.01703 -0.01326 -3.02455 D68 3.10528 -0.00048 0.00403 -0.01295 -0.00871 3.09656 D69 0.11134 -0.00054 -0.02761 0.02145 -0.00681 0.10453 D70 0.00168 0.00077 0.00010 0.01553 0.01560 0.01728 D71 -3.13510 0.00097 0.00526 0.00293 0.00820 -3.12689 D72 2.97039 0.00083 0.03715 -0.02280 0.01377 2.98416 D73 -0.16639 0.00102 0.04231 -0.03540 0.00637 -0.16002 D74 -1.39650 0.00163 0.00700 0.02275 0.02965 -1.36685 D75 0.65803 0.00114 0.01073 0.02493 0.03557 0.69360 D76 2.66603 0.00120 0.00948 0.03025 0.03964 2.70567 D77 1.92648 0.00168 -0.03187 0.06372 0.03192 1.95840 D78 -2.30218 0.00119 -0.02814 0.06589 0.03785 -2.26433 D79 -0.29419 0.00125 -0.02939 0.07121 0.04192 -0.25227 D80 2.90013 0.00080 0.05691 -0.06938 -0.01239 2.88775 D81 -0.23062 0.00024 0.04967 -0.06004 -0.01033 -0.24095 D82 -0.24733 0.00057 0.05067 -0.05399 -0.00337 -0.25071 D83 2.90510 0.00001 0.04343 -0.04466 -0.00132 2.90378 D84 3.05633 -0.00028 -0.00875 -0.00604 -0.01480 3.04153 D85 -1.03043 -0.00050 -0.01273 -0.00578 -0.01853 -1.04896 D86 1.03696 -0.00034 -0.01043 -0.00668 -0.01711 1.01985 D87 1.01242 0.00017 -0.00815 -0.01338 -0.02151 0.99091 D88 -3.07434 -0.00005 -0.01212 -0.01311 -0.02523 -3.09957 D89 -1.00695 0.00011 -0.00983 -0.01402 -0.02382 -1.03077 D90 -1.04080 0.00019 -0.00715 -0.01494 -0.02209 -1.06290 D91 1.15562 -0.00003 -0.01113 -0.01467 -0.02582 1.12980 D92 -3.06017 0.00013 -0.00883 -0.01558 -0.02441 -3.08458 D93 -0.98155 0.00038 -0.00176 -0.00110 -0.00286 -0.98440 D94 -3.07617 0.00038 -0.00196 -0.00060 -0.00255 -3.07872 D95 1.12036 0.00038 -0.00161 -0.00108 -0.00268 1.11768 D96 3.07213 -0.00041 0.00394 -0.00190 0.00204 3.07417 D97 0.97751 -0.00041 0.00375 -0.00140 0.00234 0.97986 D98 -1.10914 -0.00042 0.00410 -0.00188 0.00221 -1.10693 D99 1.00800 0.00006 0.00214 -0.00268 -0.00054 1.00746 D100 -1.08662 0.00005 0.00195 -0.00219 -0.00023 -1.08685 D101 3.10991 0.00005 0.00230 -0.00266 -0.00036 3.10955 D102 -1.24419 -0.00027 0.02432 -0.02417 0.00016 -1.24404 D103 2.96060 0.00009 0.02370 -0.02185 0.00186 2.96246 D104 0.87477 0.00003 0.02279 -0.02185 0.00095 0.87572 D105 0.93116 -0.00019 0.02040 -0.02357 -0.00318 0.92798 D106 -1.14724 0.00018 0.01978 -0.02125 -0.00147 -1.14871 D107 3.05012 0.00011 0.01887 -0.02124 -0.00238 3.04774 D108 2.99656 -0.00039 0.02114 -0.02203 -0.00089 2.99567 D109 0.91816 -0.00002 0.02052 -0.01970 0.00082 0.91898 D110 -1.16766 -0.00009 0.01961 -0.01970 -0.00009 -1.16775 D111 3.13247 -0.00008 -0.00213 0.00738 0.00534 3.13782 D112 -0.06022 0.00026 0.00833 0.00050 0.00885 -0.05137 D113 -0.01913 0.00043 0.00469 -0.00122 0.00347 -0.01566 D114 3.07137 0.00077 0.01514 -0.00811 0.00697 3.07834 D115 -3.12475 -0.00012 -0.00058 -0.00581 -0.00630 -3.13105 D116 0.02543 -0.00054 -0.00617 0.00163 -0.00460 0.02083 D117 0.00010 -0.00009 -0.00012 0.00004 -0.00007 0.00004 D118 3.13297 0.00000 0.00233 -0.00168 0.00064 3.13361 D119 -3.09166 -0.00036 -0.01032 0.00710 -0.00323 -3.09489 D120 0.04120 -0.00028 -0.00787 0.00539 -0.00252 0.03868 D121 -0.02614 0.00049 0.00629 -0.00158 0.00470 -0.02144 D122 -3.13913 0.00005 -0.00108 0.00096 -0.00021 -3.13934 D123 0.01998 -0.00035 -0.00476 0.00120 -0.00358 0.01640 D124 -3.11280 -0.00044 -0.00723 0.00293 -0.00431 -3.11711 D125 3.13028 0.00012 0.00333 -0.00153 0.00175 3.13203 D126 -0.00250 0.00003 0.00086 0.00020 0.00103 -0.00148 D127 3.10548 0.00000 0.00110 -0.00149 -0.00039 3.10509 D128 -0.02247 -0.00003 0.00054 -0.00160 -0.00107 -0.02353 D129 0.00246 0.00003 0.00010 0.00037 0.00047 0.00293 D130 -3.12549 0.00000 -0.00046 0.00026 -0.00021 -3.12570 D131 -3.10243 0.00002 -0.00101 0.00183 0.00082 -3.10162 D132 -0.00048 -0.00001 0.00000 -0.00011 -0.00011 -0.00059 D133 -0.00381 -0.00004 -0.00018 -0.00052 -0.00070 -0.00451 D134 3.13823 -0.00004 -0.00021 -0.00068 -0.00089 3.13735 D135 3.12374 0.00000 0.00040 -0.00041 -0.00001 3.12374 D136 -0.01740 0.00000 0.00037 -0.00056 -0.00019 -0.01759 D137 0.00335 0.00003 0.00018 0.00042 0.00060 0.00394 D138 3.14056 -0.00001 0.00008 -0.00041 -0.00033 3.14024 D139 -3.13870 0.00003 0.00020 0.00058 0.00078 -3.13792 D140 -0.00148 -0.00001 0.00011 -0.00025 -0.00014 -0.00163 D141 -0.00164 -0.00001 -0.00010 -0.00018 -0.00028 -0.00192 D142 -3.13930 0.00002 -0.00002 0.00057 0.00055 -3.13874 Item Value Threshold Converged? Maximum Force 0.003480 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.098043 0.001800 NO RMS Displacement 0.024996 0.001200 NO Predicted change in Energy=-1.431074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655012 0.429186 -0.161829 2 6 0 -0.297429 0.650411 0.088240 3 6 0 0.420040 -0.567346 -0.063462 4 7 0 -1.795604 -0.928021 -0.449262 5 8 0 -0.421222 -2.806513 -0.629722 6 6 0 -2.983513 -1.745060 -0.700016 7 6 0 -3.457468 -2.565713 0.519422 8 1 0 -2.705540 -2.438786 -1.499069 9 1 0 -3.787644 -1.115759 -1.083233 10 6 0 -4.612783 -3.480546 0.088104 11 1 0 -5.482080 -2.895211 -0.239944 12 1 0 -4.937349 -4.114971 0.920411 13 1 0 -4.318331 -4.138473 -0.738071 14 6 0 -3.851949 -1.696520 1.719869 15 1 0 -2.611194 -3.199400 0.811632 16 1 0 -4.721543 -1.068174 1.491834 17 1 0 -3.033828 -1.038691 2.032666 18 1 0 -4.113702 -2.327600 2.577160 19 6 0 0.650364 1.687189 0.426429 20 7 0 1.919414 1.027966 0.412652 21 6 0 1.779931 -0.339769 0.129801 22 8 0 0.539306 2.882730 0.700427 23 6 0 3.081576 1.790330 0.867564 24 6 0 3.632834 2.787478 -0.175149 25 1 0 2.746280 2.375236 1.731284 26 1 0 3.843391 1.096324 1.223031 27 6 0 4.750760 3.621160 0.468043 28 1 0 4.399616 4.136102 1.369963 29 1 0 5.119051 4.382317 -0.228837 30 1 0 5.605591 2.992410 0.751583 31 6 0 4.099009 2.145255 -1.487218 32 1 0 2.797220 3.459674 -0.405755 33 1 0 5.026285 1.572730 -1.357022 34 1 0 4.301630 2.921154 -2.234411 35 1 0 3.340832 1.473505 -1.904383 36 6 0 2.860099 -1.298446 0.057264 37 6 0 4.232454 -1.122487 -0.026979 38 16 0 2.490618 -3.033636 0.050421 39 6 0 4.161919 -3.442333 -0.027142 40 6 0 4.966272 -2.333669 -0.074537 41 1 0 4.712290 -0.156963 -0.097465 42 1 0 6.047643 -2.372238 -0.148511 43 6 0 -2.688286 1.440341 -0.153337 44 6 0 -2.481142 2.760727 0.224221 45 6 0 -3.634173 3.573967 0.105212 46 1 0 -1.512671 3.115268 0.563463 47 6 0 -4.724853 2.891325 -0.366059 48 1 0 -3.652721 4.627747 0.360146 49 16 0 -4.361856 1.229943 -0.669046 50 1 0 -5.724393 3.262487 -0.550471 51 6 0 -0.527593 -1.605107 -0.408682 52 1 0 4.463295 -4.481169 -0.055923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2171308 0.1139116 0.0784662 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2967.4399111915 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.48D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000909 -0.000138 0.000285 Ang= -0.11 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12785836 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114872 0.000397261 0.000340739 2 6 -0.000797646 -0.000123311 0.000886144 3 6 -0.000381114 0.000548165 0.000879073 4 7 0.000147026 -0.000278842 -0.000306117 5 8 0.000161085 0.000463381 0.000552506 6 6 0.000004549 -0.000041059 0.000109560 7 6 0.000040557 0.000077459 0.000016767 8 1 -0.000007348 -0.000039622 -0.000020569 9 1 -0.000064407 0.000165062 0.000057499 10 6 -0.000012269 -0.000014480 -0.000023759 11 1 -0.000015253 0.000011625 -0.000002943 12 1 0.000004990 0.000006569 0.000000519 13 1 0.000001137 0.000005058 0.000007750 14 6 0.000037478 -0.000007544 -0.000051110 15 1 -0.000005504 0.000006945 -0.000011758 16 1 -0.000041885 0.000063592 -0.000048754 17 1 0.000007241 0.000003284 0.000002199 18 1 -0.000013377 0.000016682 0.000002271 19 6 -0.000494235 0.000411530 -0.002725525 20 7 0.000502078 -0.002369948 0.000396601 21 6 0.000093487 0.000609911 -0.000278374 22 8 0.000002187 -0.000092390 0.000910258 23 6 0.000285322 0.000720459 0.000538334 24 6 -0.000368862 0.001004589 0.000229678 25 1 -0.000190020 -0.000769579 0.000011515 26 1 0.000672312 -0.000358094 -0.000396198 27 6 -0.000129074 0.000109434 -0.000181535 28 1 0.000016853 0.000037189 -0.000027547 29 1 0.000027849 0.000030122 0.000022541 30 1 0.000033868 -0.000072015 -0.000044573 31 6 -0.000230614 -0.000205252 -0.000026995 32 1 0.000393750 -0.000084450 -0.000103537 33 1 0.000032793 0.000128491 -0.000034849 34 1 0.000216296 -0.000129053 -0.000075042 35 1 0.000123265 0.000129698 -0.000050046 36 6 -0.001911187 -0.003347395 0.000255217 37 6 0.002338407 0.000388002 -0.000540133 38 16 -0.000725305 0.002226151 0.000576548 39 6 0.000159745 0.001245910 -0.000184520 40 6 0.001135878 0.001134672 -0.000012989 41 1 -0.000611103 -0.000798073 0.000390302 42 1 -0.000042693 -0.000289825 -0.000006394 43 6 -0.000106626 -0.000116981 0.000046710 44 6 0.000052611 -0.000036280 0.000184065 45 6 -0.000018745 0.000021417 -0.000025871 46 1 -0.000043002 0.000000297 -0.000078794 47 6 -0.000001217 0.000018675 -0.000023801 48 1 -0.000011937 -0.000008191 0.000004789 49 16 0.000164125 -0.000252649 -0.000107900 50 1 -0.000006886 -0.000006154 -0.000001531 51 6 -0.000193849 -0.000274010 -0.001107122 52 1 -0.000345601 -0.000266433 0.000076705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347395 RMS 0.000602539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002830894 RMS 0.000348576 Search for a local minimum. Step number 9 out of a maximum of 305 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 6 7 8 9 DE= -3.10D-04 DEPred=-1.43D-04 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.0091D+00 3.7252D-01 Trust test= 2.16D+00 RLast= 1.24D-01 DXMaxT set to 6.00D-01 ITU= 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00092 0.00230 0.00237 0.00296 0.00296 Eigenvalues --- 0.00321 0.00342 0.00858 0.01219 0.01279 Eigenvalues --- 0.01373 0.01410 0.01487 0.01510 0.01550 Eigenvalues --- 0.01553 0.01581 0.01640 0.01712 0.01752 Eigenvalues --- 0.01793 0.01806 0.01926 0.02020 0.02023 Eigenvalues --- 0.02094 0.02100 0.02116 0.02117 0.02260 Eigenvalues --- 0.02263 0.02700 0.03341 0.03422 0.03734 Eigenvalues --- 0.04253 0.04555 0.04586 0.05014 0.05047 Eigenvalues --- 0.05166 0.05345 0.05352 0.05370 0.05394 Eigenvalues --- 0.05397 0.05479 0.05491 0.05541 0.05560 Eigenvalues --- 0.06287 0.09731 0.09837 0.12050 0.13040 Eigenvalues --- 0.14156 0.15989 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16009 0.16025 0.16101 0.16550 0.17253 Eigenvalues --- 0.17315 0.17537 0.20205 0.22039 0.22129 Eigenvalues --- 0.22936 0.23228 0.23760 0.23837 0.24516 Eigenvalues --- 0.24927 0.24956 0.24974 0.24980 0.24986 Eigenvalues --- 0.25004 0.25215 0.26380 0.26676 0.28171 Eigenvalues --- 0.28689 0.28914 0.28917 0.29024 0.29090 Eigenvalues --- 0.29184 0.31531 0.31949 0.32284 0.33890 Eigenvalues --- 0.33892 0.34038 0.34038 0.34061 0.34078 Eigenvalues --- 0.34079 0.34105 0.34106 0.34125 0.34164 Eigenvalues --- 0.34165 0.34189 0.34196 0.34332 0.34411 Eigenvalues --- 0.34760 0.34801 0.35335 0.35474 0.35484 Eigenvalues --- 0.35501 0.35749 0.35774 0.36018 0.36540 Eigenvalues --- 0.36794 0.36933 0.37419 0.38831 0.38913 Eigenvalues --- 0.39284 0.40932 0.41737 0.42441 0.44065 Eigenvalues --- 0.44309 0.44599 0.45191 0.45354 0.48340 Eigenvalues --- 0.49467 0.51424 0.90766 0.90898 1.00511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.11679552D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34268 -0.30591 -1.98476 0.85826 0.08973 Iteration 1 RMS(Cart)= 0.14056088 RMS(Int)= 0.01368849 Iteration 2 RMS(Cart)= 0.04217442 RMS(Int)= 0.00096905 Iteration 3 RMS(Cart)= 0.00131876 RMS(Int)= 0.00047867 Iteration 4 RMS(Cart)= 0.00000224 RMS(Int)= 0.00047867 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64191 -0.00014 -0.00098 -0.00117 -0.00216 2.63975 R2 2.63506 -0.00003 0.00089 0.00097 0.00176 2.63682 R3 2.73205 -0.00028 0.00008 -0.00065 -0.00057 2.73148 R4 2.68627 -0.00008 0.00042 0.00096 0.00092 2.68720 R5 2.73037 -0.00011 0.00221 0.00215 0.00405 2.73442 R6 2.63103 0.00046 -0.00435 -0.00332 -0.00777 2.62326 R7 2.73465 0.00002 0.00088 0.00116 0.00211 2.73676 R8 2.76544 -0.00009 0.00020 -0.00012 0.00009 2.76552 R9 2.71749 -0.00016 0.00132 0.00022 0.00149 2.71899 R10 2.31717 -0.00054 -0.00073 -0.00096 -0.00168 2.31549 R11 2.91847 -0.00020 -0.00008 -0.00041 -0.00049 2.91798 R12 2.06751 0.00004 -0.00025 -0.00011 -0.00036 2.06715 R13 2.06102 0.00012 -0.00004 0.00066 0.00062 2.06164 R14 2.90164 0.00002 -0.00005 0.00018 0.00014 2.90178 R15 2.89824 -0.00004 0.00009 -0.00014 -0.00005 2.89819 R16 2.07279 -0.00001 0.00009 -0.00001 0.00008 2.07287 R17 2.07518 0.00002 -0.00001 0.00007 0.00006 2.07524 R18 2.07058 -0.00001 0.00001 -0.00003 -0.00002 2.07056 R19 2.07193 -0.00001 -0.00002 -0.00002 -0.00004 2.07189 R20 2.07269 0.00008 0.00003 0.00019 0.00022 2.07290 R21 2.07001 0.00001 -0.00009 -0.00003 -0.00012 2.06989 R22 2.07158 -0.00001 0.00002 0.00000 0.00002 2.07160 R23 2.70254 0.00105 -0.00365 -0.00021 -0.00340 2.69914 R24 2.32730 0.00011 0.00052 0.00046 0.00098 2.32828 R25 2.65247 -0.00130 0.00224 -0.00206 0.00068 2.65315 R26 2.76363 0.00096 0.00141 0.00296 0.00436 2.76800 R27 2.73265 -0.00022 -0.00207 -0.00129 -0.00336 2.72930 R28 2.91866 0.00083 0.00077 0.00075 0.00152 2.92017 R29 2.07057 -0.00035 0.00205 0.00063 0.00267 2.07324 R30 2.06003 0.00057 0.00120 0.00048 0.00168 2.06171 R31 2.90212 -0.00007 0.00001 -0.00060 -0.00059 2.90153 R32 2.89770 0.00022 -0.00030 0.00045 0.00015 2.89784 R33 2.07292 -0.00033 -0.00082 -0.00198 -0.00280 2.07012 R34 2.07175 -0.00001 0.00016 0.00002 0.00018 2.07193 R35 2.07064 0.00001 0.00010 0.00014 0.00023 2.07088 R36 2.07565 0.00006 -0.00003 0.00015 0.00013 2.07578 R37 2.07404 -0.00004 0.00098 0.00162 0.00260 2.07663 R38 2.07128 0.00000 -0.00023 0.00000 -0.00023 2.07104 R39 2.07018 -0.00015 0.00049 0.00004 0.00053 2.07071 R40 2.61945 0.00187 -0.00361 0.00131 -0.00228 2.61717 R41 3.35257 -0.00283 0.00006 -0.01383 -0.01376 3.33881 R42 2.67762 -0.00098 0.00148 0.00083 0.00232 2.67994 R43 2.04182 -0.00101 0.00078 0.00044 0.00122 2.04304 R44 3.25466 0.00068 0.00219 0.00282 0.00499 3.25965 R45 2.58993 0.00034 -0.00053 0.00057 0.00003 2.58996 R46 2.04478 0.00016 -0.00033 0.00053 0.00021 2.04499 R47 2.04957 -0.00003 0.00035 -0.00040 -0.00005 2.04952 R48 2.62453 -0.00004 -0.00031 -0.00031 -0.00061 2.62391 R49 3.33314 -0.00013 -0.00016 -0.00081 -0.00096 3.33217 R50 2.67582 0.00004 0.00006 0.00029 0.00035 2.67617 R51 2.05165 -0.00006 0.00010 -0.00025 -0.00015 2.05151 R52 2.58946 0.00005 0.00006 0.00015 0.00021 2.58967 R53 2.04910 -0.00001 0.00001 -0.00002 -0.00001 2.04909 R54 3.26423 0.00004 0.00009 0.00029 0.00038 3.26461 R55 2.04479 0.00000 0.00000 0.00002 0.00002 2.04481 A1 1.86377 0.00000 0.00108 0.00117 0.00231 1.86608 A2 2.19235 0.00082 -0.00153 0.00358 0.00199 2.19434 A3 2.22672 -0.00082 0.00018 -0.00464 -0.00452 2.22220 A4 1.91290 0.00001 -0.00087 -0.00190 -0.00266 1.91024 A5 2.48555 0.00055 0.00124 0.00342 0.00434 2.48989 A6 1.88452 -0.00056 -0.00056 -0.00196 -0.00289 1.88163 A7 1.91574 0.00039 -0.00155 -0.00057 -0.00246 1.91328 A8 1.88523 0.00000 0.00129 0.00206 0.00321 1.88844 A9 2.48151 -0.00039 -0.00026 -0.00255 -0.00334 2.47817 A10 2.29239 -0.00059 -0.00031 -0.00387 -0.00448 2.28791 A11 1.94288 0.00004 -0.00015 0.00046 0.00006 1.94294 A12 2.04623 0.00055 -0.00065 0.00262 0.00164 2.04787 A13 1.99379 0.00009 0.00060 0.00315 0.00375 1.99755 A14 1.84722 0.00001 -0.00106 -0.00115 -0.00221 1.84501 A15 1.91405 -0.00009 0.00076 -0.00204 -0.00128 1.91277 A16 1.89411 0.00005 0.00003 0.00085 0.00088 1.89500 A17 1.93668 -0.00011 -0.00046 -0.00157 -0.00203 1.93465 A18 1.87189 0.00005 0.00006 0.00072 0.00078 1.87267 A19 1.90255 0.00001 -0.00027 -0.00083 -0.00111 1.90144 A20 1.97775 -0.00013 -0.00007 -0.00070 -0.00076 1.97699 A21 1.85518 0.00005 0.00010 0.00070 0.00080 1.85597 A22 1.94335 0.00006 -0.00007 -0.00027 -0.00034 1.94301 A23 1.88719 -0.00003 -0.00002 0.00027 0.00025 1.88744 A24 1.89372 0.00004 0.00034 0.00095 0.00129 1.89501 A25 1.94116 0.00000 -0.00007 -0.00011 -0.00018 1.94098 A26 1.93315 0.00000 0.00024 0.00036 0.00060 1.93375 A27 1.94670 0.00000 -0.00024 -0.00023 -0.00048 1.94623 A28 1.87660 0.00000 0.00002 0.00001 0.00002 1.87662 A29 1.88320 0.00000 -0.00004 -0.00010 -0.00014 1.88306 A30 1.88019 0.00000 0.00009 0.00009 0.00018 1.88038 A31 1.94536 -0.00004 -0.00035 -0.00065 -0.00100 1.94436 A32 1.95169 0.00000 0.00041 0.00044 0.00085 1.95255 A33 1.92546 0.00003 -0.00013 0.00017 0.00004 1.92549 A34 1.88333 0.00001 -0.00013 -0.00018 -0.00030 1.88303 A35 1.87872 0.00001 0.00012 0.00023 0.00035 1.87907 A36 1.87626 0.00000 0.00008 -0.00001 0.00007 1.87633 A37 1.82252 0.00028 0.00108 0.00086 0.00288 1.82541 A38 2.33160 -0.00003 -0.00235 -0.00090 -0.00380 2.32780 A39 2.12897 -0.00025 0.00095 0.00009 0.00056 2.12953 A40 1.94221 -0.00016 -0.00273 -0.00224 -0.00693 1.93528 A41 2.05091 -0.00014 0.01038 0.00654 0.01191 2.06282 A42 2.27788 0.00031 -0.01657 -0.01386 -0.03363 2.24425 A43 1.85908 0.00006 0.00324 0.00313 0.00742 1.86650 A44 2.23226 0.00067 -0.00131 -0.00009 -0.00208 2.23018 A45 2.19184 -0.00073 -0.00195 -0.00307 -0.00565 2.18620 A46 1.99345 0.00060 -0.00370 -0.00468 -0.00852 1.98494 A47 1.85491 -0.00060 0.01057 0.00752 0.01813 1.87304 A48 1.90170 -0.00002 -0.00559 -0.00641 -0.01218 1.88953 A49 1.87210 0.00018 -0.00527 0.01029 0.00505 1.87715 A50 1.96247 -0.00033 0.00130 -0.00942 -0.00832 1.95415 A51 1.87198 0.00014 0.00385 0.00477 0.00869 1.88068 A52 1.90450 0.00019 0.00113 0.00161 0.00271 1.90721 A53 1.99960 -0.00013 0.00512 -0.01082 -0.00570 1.99390 A54 1.83969 0.00011 -0.00527 0.00707 0.00180 1.84149 A55 1.94381 -0.00012 -0.00058 -0.00269 -0.00329 1.94052 A56 1.88590 -0.00009 0.00082 0.00213 0.00294 1.88884 A57 1.88426 0.00005 -0.00169 0.00397 0.00229 1.88655 A58 1.94591 0.00005 -0.00038 0.00093 0.00055 1.94646 A59 1.93414 0.00007 0.00046 0.00042 0.00088 1.93502 A60 1.94324 -0.00010 0.00070 -0.00142 -0.00072 1.94252 A61 1.88031 -0.00005 -0.00079 -0.00082 -0.00161 1.87869 A62 1.88155 0.00004 -0.00039 0.00087 0.00047 1.88202 A63 1.87573 0.00000 0.00036 0.00002 0.00038 1.87611 A64 1.95393 -0.00009 0.00147 -0.00342 -0.00195 1.95198 A65 1.92093 0.00024 -0.00201 0.00331 0.00129 1.92222 A66 1.95223 0.00012 0.00067 0.00120 0.00186 1.95409 A67 1.86916 -0.00018 -0.00341 -0.00318 -0.00659 1.86256 A68 1.88602 0.00002 0.00301 0.00169 0.00470 1.89072 A69 1.87803 -0.00012 0.00013 0.00031 0.00044 1.87847 A70 2.28953 -0.00067 -0.00714 -0.01393 -0.02113 2.26840 A71 2.08638 -0.00018 0.00411 0.00827 0.01232 2.09870 A72 1.90722 0.00085 0.00289 0.00555 0.00847 1.91569 A73 1.98916 -0.00007 -0.00140 -0.00284 -0.00427 1.98489 A74 2.16165 -0.00018 -0.00700 -0.00878 -0.01589 2.14577 A75 2.13136 0.00025 0.00793 0.01111 0.01889 2.15025 A76 1.60097 -0.00066 -0.00205 -0.00114 -0.00318 1.59779 A77 1.95964 0.00108 0.00024 0.00076 0.00098 1.96061 A78 2.09358 -0.00096 0.00232 -0.00210 0.00022 2.09380 A79 2.22968 -0.00012 -0.00266 0.00131 -0.00134 2.22835 A80 1.96748 -0.00119 0.00019 -0.00229 -0.00208 1.96539 A81 2.15201 0.00089 -0.00079 0.00391 0.00311 2.15512 A82 2.16367 0.00030 0.00060 -0.00164 -0.00105 2.16261 A83 2.16510 0.00043 -0.00030 0.00241 0.00210 2.16720 A84 2.20556 -0.00060 -0.00022 -0.00351 -0.00373 2.20183 A85 1.91177 0.00017 0.00035 0.00108 0.00142 1.91320 A86 1.98419 -0.00012 -0.00013 -0.00077 -0.00089 1.98330 A87 2.12757 0.00007 -0.00013 0.00028 0.00015 2.12772 A88 2.17134 0.00005 0.00025 0.00044 0.00069 2.17203 A89 1.97244 0.00000 -0.00011 0.00004 -0.00006 1.97237 A90 2.15593 0.00001 0.00004 0.00007 0.00011 2.15604 A91 2.15481 -0.00001 0.00007 -0.00011 -0.00005 2.15477 A92 1.95218 0.00002 0.00013 0.00015 0.00027 1.95245 A93 2.24335 -0.00001 -0.00019 -0.00015 -0.00033 2.24301 A94 2.08764 -0.00002 0.00006 0.00000 0.00005 2.08770 A95 1.60418 -0.00007 -0.00024 -0.00050 -0.00073 1.60345 A96 1.81986 -0.00003 -0.00117 -0.00196 -0.00301 1.81685 A97 2.33066 -0.00029 -0.00063 -0.00091 -0.00172 2.32894 A98 2.13262 0.00032 0.00178 0.00270 0.00430 2.13692 D1 0.01613 -0.00015 -0.00833 0.01015 0.00158 0.01771 D2 3.13130 -0.00023 -0.02254 -0.01836 -0.04087 3.09044 D3 -3.09873 -0.00003 0.00328 0.00570 0.00884 -3.08988 D4 0.01645 -0.00011 -0.01093 -0.02280 -0.03361 -0.01716 D5 3.06177 0.00010 -0.01207 -0.02219 -0.03411 3.02766 D6 -0.01433 0.00013 0.01353 -0.00690 0.00673 -0.00760 D7 -0.10726 0.00001 -0.02400 -0.01746 -0.04139 -0.14864 D8 3.09984 0.00004 0.00161 -0.00218 -0.00055 3.09928 D9 -0.10395 -0.00014 -0.02510 -0.02841 -0.05355 -0.15751 D10 2.99149 -0.00015 -0.03056 -0.02896 -0.05956 2.93192 D11 3.06994 -0.00003 -0.01108 -0.03391 -0.04495 3.02500 D12 -0.11780 -0.00003 -0.01654 -0.03446 -0.05096 -0.16876 D13 3.09837 0.00009 -0.01225 -0.03312 -0.04535 3.05302 D14 -0.01210 0.00012 0.00027 -0.00969 -0.00914 -0.02124 D15 -0.02629 0.00012 -0.00315 -0.01493 -0.01844 -0.04473 D16 -3.13675 0.00015 0.00936 0.00850 0.01777 -3.11898 D17 -3.08052 -0.00010 0.02567 0.04757 0.07343 -3.00709 D18 0.07573 0.00049 0.04751 0.04339 0.09142 0.16716 D19 0.03491 -0.00018 0.01159 0.01934 0.03139 0.06630 D20 -3.09202 0.00041 0.03344 0.01515 0.04939 -3.04264 D21 0.00589 -0.00002 -0.00684 0.00389 -0.00270 0.00319 D22 -3.13304 -0.00026 0.00385 0.01596 0.02046 -3.11258 D23 3.09920 -0.00004 -0.02625 -0.03227 -0.05840 3.04080 D24 -0.03973 -0.00028 -0.01556 -0.02020 -0.03524 -0.07496 D25 0.00317 -0.00004 0.00758 0.00519 0.01254 0.01571 D26 -3.12856 0.00018 0.01199 0.02439 0.03625 -3.09231 D27 -3.09064 -0.00002 0.02682 0.04102 0.06785 -3.02279 D28 0.06081 0.00019 0.03124 0.06021 0.09157 0.15238 D29 -1.73842 0.00018 0.02590 0.02433 0.05022 -1.68820 D30 2.46202 0.00006 0.02623 0.02223 0.04844 2.51046 D31 0.44810 0.00004 0.02635 0.02298 0.04932 0.49742 D32 1.33454 0.00014 -0.00092 0.00823 0.00732 1.34186 D33 -0.74821 0.00001 -0.00059 0.00612 0.00555 -0.74266 D34 -2.76212 -0.00001 -0.00047 0.00688 0.00642 -2.75570 D35 0.00689 -0.00006 -0.01314 0.00101 -0.01200 -0.00511 D36 3.14003 -0.00024 -0.01693 -0.01545 -0.03244 3.10760 D37 -3.07941 0.00001 0.00847 0.01418 0.02288 -3.05653 D38 0.05374 -0.00017 0.00467 -0.00228 0.00244 0.05617 D39 -3.04163 -0.00008 0.00274 0.00127 0.00401 -3.03762 D40 1.06704 -0.00007 0.00309 0.00276 0.00585 1.07288 D41 -1.01128 -0.00007 0.00264 0.00154 0.00418 -1.00711 D42 -0.98552 0.00003 0.00180 0.00236 0.00416 -0.98136 D43 3.12315 0.00004 0.00215 0.00385 0.00599 3.12915 D44 1.04483 0.00003 0.00170 0.00263 0.00432 1.04916 D45 1.06702 0.00006 0.00163 0.00284 0.00447 1.07149 D46 -1.10750 0.00007 0.00197 0.00433 0.00631 -1.10119 D47 3.09737 0.00006 0.00153 0.00311 0.00464 3.10201 D48 -1.10726 0.00006 -0.00009 0.00063 0.00054 -1.10673 D49 3.09008 0.00006 -0.00023 0.00046 0.00023 3.09031 D50 0.99604 0.00006 -0.00035 0.00027 -0.00009 0.99595 D51 1.08731 -0.00006 -0.00042 -0.00107 -0.00149 1.08582 D52 -0.99854 -0.00006 -0.00056 -0.00124 -0.00180 -1.00034 D53 -3.09257 -0.00007 -0.00068 -0.00143 -0.00212 -3.09469 D54 -3.11705 0.00001 -0.00006 0.00010 0.00004 -3.11701 D55 1.08029 0.00001 -0.00020 -0.00007 -0.00026 1.08003 D56 -1.01375 0.00000 -0.00032 -0.00026 -0.00058 -1.01433 D57 1.12296 -0.00004 -0.00182 -0.00711 -0.00893 1.11403 D58 -0.98687 -0.00001 -0.00169 -0.00674 -0.00843 -0.99531 D59 -3.07407 -0.00003 -0.00198 -0.00713 -0.00911 -3.08318 D60 -1.02928 0.00000 -0.00135 -0.00527 -0.00663 -1.03591 D61 -3.13912 0.00002 -0.00123 -0.00490 -0.00613 3.13794 D62 1.05687 0.00001 -0.00151 -0.00529 -0.00681 1.05007 D63 -3.10421 -0.00003 -0.00150 -0.00604 -0.00755 -3.11175 D64 1.06914 -0.00001 -0.00138 -0.00567 -0.00705 1.06209 D65 -1.01805 -0.00002 -0.00166 -0.00606 -0.00772 -1.02578 D66 -0.03251 0.00016 -0.01629 -0.01761 -0.03404 -0.06655 D67 -3.02455 0.00012 0.04908 0.04187 0.09345 -2.93110 D68 3.09656 -0.00035 -0.03493 -0.01405 -0.04952 3.04705 D69 0.10453 -0.00039 0.03044 0.04543 0.07797 0.18250 D70 0.01728 -0.00010 0.01469 0.00894 0.02358 0.04086 D71 -3.12689 0.00014 0.00430 -0.00277 0.00117 -3.12572 D72 2.98416 -0.00011 -0.05939 -0.05805 -0.11521 2.86894 D73 -0.16002 0.00013 -0.06978 -0.06976 -0.13762 -0.29764 D74 -1.36685 0.00042 0.06106 0.04737 0.10881 -1.25804 D75 0.69360 0.00058 0.05947 0.06242 0.12223 0.81584 D76 2.70567 0.00042 0.06672 0.06876 0.13573 2.84140 D77 1.95840 0.00043 0.13980 0.11866 0.25820 2.21660 D78 -2.26433 0.00059 0.13821 0.13371 0.27162 -1.99271 D79 -0.25227 0.00043 0.14546 0.14005 0.28511 0.03285 D80 2.88775 0.00005 -0.12507 -0.14967 -0.27481 2.61293 D81 -0.24095 -0.00017 -0.11596 -0.13774 -0.25389 -0.49485 D82 -0.25071 -0.00023 -0.11245 -0.13544 -0.24770 -0.49840 D83 2.90378 -0.00045 -0.10334 -0.12352 -0.22678 2.67700 D84 3.04153 -0.00014 -0.01638 -0.00760 -0.02402 3.01751 D85 -1.04896 -0.00025 -0.01242 -0.01804 -0.03049 -1.07945 D86 1.01985 -0.00019 -0.01513 -0.01449 -0.02966 0.99018 D87 0.99091 0.00014 -0.02382 -0.02109 -0.04493 0.94599 D88 -3.09957 0.00003 -0.01986 -0.03154 -0.05140 3.13222 D89 -1.03077 0.00009 -0.02257 -0.02799 -0.05057 -1.08134 D90 -1.06290 0.00004 -0.02596 -0.02804 -0.05396 -1.11686 D91 1.12980 -0.00007 -0.02199 -0.03849 -0.06043 1.06937 D92 -3.08458 -0.00001 -0.02471 -0.03494 -0.05961 3.13899 D93 -0.98440 -0.00010 0.00020 -0.01015 -0.00996 -0.99436 D94 -3.07872 -0.00011 0.00114 -0.01001 -0.00888 -3.08760 D95 1.11768 -0.00009 -0.00008 -0.00938 -0.00947 1.10821 D96 3.07417 0.00002 -0.00688 0.00470 -0.00218 3.07200 D97 0.97986 0.00001 -0.00594 0.00484 -0.00110 0.97876 D98 -1.10693 0.00003 -0.00716 0.00547 -0.00169 -1.10861 D99 1.00746 0.00009 -0.00498 0.00010 -0.00488 1.00259 D100 -1.08685 0.00008 -0.00404 0.00024 -0.00380 -1.09065 D101 3.10955 0.00010 -0.00526 0.00087 -0.00439 3.10516 D102 -1.24404 -0.00001 -0.04818 0.00483 -0.04336 -1.28739 D103 2.96246 0.00011 -0.04350 0.00881 -0.03470 2.92775 D104 0.87572 0.00003 -0.04276 0.00543 -0.03734 0.83838 D105 0.92798 0.00003 -0.04312 -0.00374 -0.04684 0.88114 D106 -1.14871 0.00016 -0.03844 0.00024 -0.03819 -1.18690 D107 3.04774 0.00008 -0.03770 -0.00314 -0.04082 3.00692 D108 2.99567 -0.00011 -0.04351 -0.00024 -0.04375 2.95192 D109 0.91898 0.00002 -0.03884 0.00374 -0.03510 0.88389 D110 -1.16775 -0.00007 -0.03809 0.00036 -0.03773 -1.20549 D111 3.13782 -0.00008 0.00678 0.01432 0.02093 -3.12444 D112 -0.05137 0.00003 -0.00462 0.00250 -0.00196 -0.05333 D113 -0.01566 0.00013 -0.00153 0.00336 0.00178 -0.01388 D114 3.07834 0.00024 -0.01292 -0.00846 -0.02111 3.05723 D115 -3.13105 0.00001 -0.00411 -0.01180 -0.01606 3.13608 D116 0.02083 -0.00016 0.00327 -0.00214 0.00119 0.02202 D117 0.00004 -0.00004 -0.00168 -0.00323 -0.00492 -0.00488 D118 3.13361 -0.00001 -0.00183 -0.00565 -0.00754 3.12607 D119 -3.09489 -0.00014 0.00991 0.00896 0.01910 -3.07579 D120 0.03868 -0.00011 0.00975 0.00654 0.01648 0.05516 D121 -0.02144 0.00012 -0.00426 0.00043 -0.00393 -0.02537 D122 -3.13934 -0.00001 -0.00020 0.00165 0.00146 -3.13789 D123 0.01640 -0.00008 0.00420 0.00139 0.00567 0.02207 D124 -3.11711 -0.00011 0.00436 0.00380 0.00828 -3.10883 D125 3.13203 0.00006 -0.00017 -0.00001 -0.00020 3.13183 D126 -0.00148 0.00002 -0.00001 0.00240 0.00242 0.00094 D127 3.10509 -0.00002 -0.00361 -0.00183 -0.00544 3.09965 D128 -0.02353 0.00001 -0.00303 0.00146 -0.00159 -0.02512 D129 0.00293 0.00000 0.00107 -0.00124 -0.00017 0.00276 D130 -3.12570 0.00003 0.00164 0.00205 0.00369 -3.12201 D131 -3.10162 -0.00001 0.00422 0.00102 0.00523 -3.09638 D132 -0.00059 0.00000 -0.00060 0.00059 -0.00001 -0.00060 D133 -0.00451 0.00000 -0.00113 0.00144 0.00031 -0.00420 D134 3.13735 0.00000 -0.00100 -0.00001 -0.00100 3.13635 D135 3.12374 -0.00003 -0.00172 -0.00194 -0.00366 3.12007 D136 -0.01759 -0.00003 -0.00159 -0.00338 -0.00498 -0.02256 D137 0.00394 0.00000 0.00064 -0.00095 -0.00031 0.00363 D138 3.14024 0.00000 -0.00039 -0.00176 -0.00215 3.13808 D139 -3.13792 0.00000 0.00050 0.00050 0.00100 -3.13691 D140 -0.00163 0.00000 -0.00053 -0.00031 -0.00084 -0.00246 D141 -0.00192 0.00000 -0.00002 0.00020 0.00018 -0.00174 D142 -3.13874 0.00000 0.00091 0.00093 0.00184 -3.13690 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 1.226988 0.001800 NO RMS Displacement 0.176638 0.001200 NO Predicted change in Energy=-4.684699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645073 0.407980 -0.164812 2 6 0 -0.287843 0.614529 0.093212 3 6 0 0.416160 -0.610699 -0.065823 4 7 0 -1.800313 -0.946403 -0.462364 5 8 0 -0.447658 -2.847092 -0.605582 6 6 0 -3.002514 -1.750246 -0.686504 7 6 0 -3.492313 -2.527388 0.554657 8 1 0 -2.736371 -2.470260 -1.465824 9 1 0 -3.796214 -1.117700 -1.086681 10 6 0 -4.659801 -3.436723 0.144769 11 1 0 -5.518552 -2.847827 -0.204126 12 1 0 -4.997786 -4.042116 0.993187 13 1 0 -4.371770 -4.122197 -0.660994 14 6 0 -3.879524 -1.616434 1.726122 15 1 0 -2.656899 -3.164921 0.869071 16 1 0 -4.733915 -0.977545 1.470980 17 1 0 -3.051540 -0.966163 2.028365 18 1 0 -4.162260 -2.217288 2.598350 19 6 0 0.679746 1.643237 0.408367 20 7 0 1.944191 0.983357 0.331933 21 6 0 1.778782 -0.387333 0.076937 22 8 0 0.580619 2.830792 0.721236 23 6 0 3.120794 1.679216 0.858155 24 6 0 3.585159 2.864956 -0.017234 25 1 0 2.849594 2.080873 1.842419 26 1 0 3.914530 0.945339 1.005496 27 6 0 4.702710 3.625435 0.710967 28 1 0 4.376154 3.971697 1.698690 29 1 0 5.014362 4.505334 0.136889 30 1 0 5.589290 2.992560 0.852556 31 6 0 4.016286 2.470069 -1.434883 32 1 0 2.716387 3.527335 -0.097975 33 1 0 4.991914 1.964375 -1.439530 34 1 0 4.121628 3.364091 -2.059965 35 1 0 3.284805 1.812129 -1.917343 36 6 0 2.850193 -1.348530 -0.041922 37 6 0 4.158814 -1.174858 -0.460755 38 16 0 2.563950 -3.051233 0.332950 39 6 0 4.197565 -3.457114 -0.043820 40 6 0 4.920243 -2.371270 -0.464635 41 1 0 4.541573 -0.228389 -0.816476 42 1 0 5.957669 -2.419186 -0.777236 43 6 0 -2.669174 1.428033 -0.163842 44 6 0 -2.470928 2.731771 0.270832 45 6 0 -3.611046 3.558834 0.123773 46 1 0 -1.516947 3.065792 0.666940 47 6 0 -4.681632 2.902613 -0.425045 48 1 0 -3.635426 4.602804 0.415849 49 16 0 -4.315689 1.249703 -0.769188 50 1 0 -5.668609 3.288525 -0.643715 51 6 0 -0.541151 -1.640802 -0.411958 52 1 0 4.532659 -4.482723 0.039324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2139094 0.1140575 0.0785177 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2963.1674082090 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.65D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004063 -0.000596 0.000251 Ang= -0.47 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12779187 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000395062 0.000419672 0.000012019 2 6 -0.000476282 0.000293790 0.001125959 3 6 0.000478233 0.000799898 0.001121642 4 7 0.000064678 -0.000668112 0.000026622 5 8 -0.000140707 0.001460899 -0.000393963 6 6 -0.000048348 0.000162758 -0.000117110 7 6 0.000074877 0.000117908 -0.000028491 8 1 -0.000002279 -0.000087255 -0.000018759 9 1 0.000036204 -0.000244475 0.000037621 10 6 -0.000016594 -0.000054604 -0.000049519 11 1 0.000004144 0.000011652 0.000015134 12 1 0.000021211 0.000021347 0.000021344 13 1 -0.000000928 0.000008939 0.000019249 14 6 0.000021331 -0.000057854 0.000008802 15 1 0.000031837 -0.000016150 0.000046111 16 1 0.000003658 0.000009774 -0.000003235 17 1 0.000022373 0.000005294 0.000008213 18 1 -0.000007615 0.000032030 0.000022702 19 6 -0.001636613 0.002510289 -0.002542960 20 7 0.001360149 -0.004282389 0.001719435 21 6 -0.003390341 0.000433521 -0.001348042 22 8 -0.001674982 -0.000933723 0.000757648 23 6 0.000815945 0.002010088 -0.001231020 24 6 -0.000002138 0.000721949 0.000288977 25 1 -0.000121895 -0.000916551 -0.000003646 26 1 0.000844220 -0.000265181 -0.000205946 27 6 0.000011838 -0.000091872 0.000155889 28 1 -0.000025300 0.000007843 -0.000016257 29 1 -0.000074859 -0.000106403 -0.000103489 30 1 0.000031668 -0.000010180 -0.000003186 31 6 0.000723993 -0.000719693 0.000027406 32 1 0.000832422 0.000012820 -0.000090719 33 1 -0.000423467 -0.000872305 0.000584667 34 1 -0.000023509 -0.000079395 -0.000269269 35 1 -0.000104549 0.000363939 -0.000079635 36 6 0.001513277 -0.003117845 0.000856850 37 6 -0.000037109 -0.000094637 -0.000621510 38 16 0.000485412 0.003314239 -0.000303262 39 6 -0.000272233 -0.000292563 -0.000384785 40 6 0.000528213 0.001522371 -0.000305422 41 1 0.000560793 0.001019679 0.000689221 42 1 -0.000081852 -0.000363814 0.000140591 43 6 -0.000142574 -0.000036486 0.000258126 44 6 0.000285585 -0.000193069 0.000149080 45 6 -0.000052487 0.000120433 0.000030177 46 1 0.000087550 -0.000049812 -0.000208260 47 6 0.000041205 0.000074060 0.000008239 48 1 -0.000025296 -0.000009719 -0.000009045 49 16 0.000175304 0.000254867 -0.000155220 50 1 0.000019660 0.000016962 -0.000019525 51 6 -0.000321150 -0.002028481 0.000083766 52 1 -0.000367737 -0.000134452 0.000296788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004282389 RMS 0.000837634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005751463 RMS 0.000822246 Search for a local minimum. Step number 10 out of a maximum of 305 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 9 10 DE= 6.65D-05 DEPred=-4.68D-04 R=-1.42D-01 Trust test=-1.42D-01 RLast= 8.23D-01 DXMaxT set to 3.00D-01 ITU= -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00223 0.00230 0.00281 0.00296 0.00301 Eigenvalues --- 0.00321 0.00323 0.00858 0.01253 0.01325 Eigenvalues --- 0.01383 0.01427 0.01492 0.01511 0.01553 Eigenvalues --- 0.01561 0.01581 0.01647 0.01722 0.01760 Eigenvalues --- 0.01801 0.01813 0.01945 0.02019 0.02023 Eigenvalues --- 0.02099 0.02112 0.02117 0.02119 0.02262 Eigenvalues --- 0.02264 0.02501 0.03355 0.03442 0.03745 Eigenvalues --- 0.04272 0.04551 0.04592 0.05015 0.05022 Eigenvalues --- 0.05177 0.05339 0.05354 0.05370 0.05393 Eigenvalues --- 0.05400 0.05476 0.05488 0.05541 0.05558 Eigenvalues --- 0.06465 0.09736 0.09765 0.11808 0.13060 Eigenvalues --- 0.14173 0.15988 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16027 0.16060 0.16525 0.17235 Eigenvalues --- 0.17292 0.17463 0.21053 0.22031 0.22129 Eigenvalues --- 0.22973 0.23152 0.23265 0.23777 0.24411 Eigenvalues --- 0.24657 0.24765 0.24872 0.24958 0.24972 Eigenvalues --- 0.25006 0.25132 0.26319 0.27718 0.28181 Eigenvalues --- 0.28689 0.28884 0.28917 0.28924 0.29090 Eigenvalues --- 0.29150 0.30394 0.31946 0.32288 0.33890 Eigenvalues --- 0.33891 0.34038 0.34039 0.34050 0.34078 Eigenvalues --- 0.34079 0.34105 0.34106 0.34112 0.34164 Eigenvalues --- 0.34165 0.34189 0.34193 0.34332 0.34369 Eigenvalues --- 0.34753 0.34900 0.35332 0.35449 0.35475 Eigenvalues --- 0.35556 0.35748 0.35757 0.35994 0.36538 Eigenvalues --- 0.36643 0.36847 0.37507 0.38862 0.38987 Eigenvalues --- 0.39138 0.40910 0.41736 0.42414 0.44135 Eigenvalues --- 0.44288 0.44525 0.45189 0.45393 0.47866 Eigenvalues --- 0.49468 0.50152 0.90708 0.90912 1.02446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.52628601D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40387 -0.03785 -0.09851 0.34466 0.38783 Iteration 1 RMS(Cart)= 0.14817779 RMS(Int)= 0.01154290 Iteration 2 RMS(Cart)= 0.02932287 RMS(Int)= 0.00068413 Iteration 3 RMS(Cart)= 0.00089240 RMS(Int)= 0.00048900 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00048900 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63975 -0.00089 0.00180 -0.00106 0.00075 2.64050 R2 2.63682 0.00088 -0.00126 0.00122 0.00004 2.63686 R3 2.73148 -0.00015 -0.00012 -0.00007 -0.00018 2.73130 R4 2.68720 0.00014 -0.00174 -0.00013 -0.00140 2.68580 R5 2.73442 -0.00012 -0.00486 0.00089 -0.00370 2.73072 R6 2.62326 -0.00054 0.00877 -0.00265 0.00622 2.62948 R7 2.73676 0.00066 -0.00248 0.00062 -0.00191 2.73485 R8 2.76552 -0.00005 -0.00030 0.00003 -0.00027 2.76525 R9 2.71899 0.00002 -0.00211 0.00030 -0.00177 2.71722 R10 2.31549 -0.00141 0.00140 -0.00053 0.00087 2.31636 R11 2.91798 -0.00006 0.00008 -0.00010 -0.00002 2.91795 R12 2.06715 0.00007 0.00048 -0.00005 0.00043 2.06758 R13 2.06164 -0.00018 -0.00030 -0.00016 -0.00046 2.06118 R14 2.90178 0.00001 0.00001 -0.00001 0.00000 2.90177 R15 2.89819 -0.00001 -0.00009 0.00002 -0.00007 2.89812 R16 2.07287 0.00005 -0.00018 0.00012 -0.00006 2.07281 R17 2.07524 0.00000 0.00001 -0.00001 0.00000 2.07524 R18 2.07056 0.00000 -0.00001 0.00000 -0.00001 2.07056 R19 2.07189 -0.00001 0.00003 -0.00002 0.00000 2.07190 R20 2.07290 0.00000 -0.00010 0.00002 -0.00008 2.07282 R21 2.06989 0.00002 0.00015 -0.00001 0.00013 2.07002 R22 2.07160 0.00000 -0.00003 0.00001 -0.00002 2.07158 R23 2.69914 0.00334 0.00801 0.00167 0.00924 2.70838 R24 2.32828 -0.00061 -0.00085 -0.00023 -0.00109 2.32719 R25 2.65315 -0.00281 -0.00366 -0.00037 -0.00451 2.64863 R26 2.76800 0.00171 -0.00111 0.00208 0.00097 2.76897 R27 2.72930 0.00047 0.00327 0.00052 0.00379 2.73309 R28 2.92017 -0.00060 -0.00074 0.00073 -0.00001 2.92016 R29 2.07324 -0.00034 -0.00381 0.00033 -0.00349 2.06975 R30 2.06171 0.00076 -0.00159 0.00093 -0.00065 2.06105 R31 2.90153 -0.00012 0.00024 -0.00015 0.00008 2.90161 R32 2.89784 0.00017 0.00031 0.00040 0.00072 2.89856 R33 2.07012 -0.00064 0.00161 -0.00086 0.00075 2.07086 R34 2.07193 0.00000 -0.00021 0.00007 -0.00014 2.07179 R35 2.07088 -0.00005 -0.00026 0.00003 -0.00023 2.07064 R36 2.07578 0.00003 0.00010 -0.00006 0.00004 2.07582 R37 2.07663 0.00003 -0.00221 0.00002 -0.00219 2.07445 R38 2.07104 0.00010 0.00031 0.00003 0.00034 2.07138 R39 2.07071 -0.00012 -0.00089 -0.00001 -0.00090 2.06981 R40 2.61717 0.00054 0.00671 -0.00049 0.00620 2.62337 R41 3.33881 -0.00355 0.00295 -0.00613 -0.00319 3.33562 R42 2.67994 -0.00053 -0.00368 -0.00005 -0.00374 2.67621 R43 2.04304 0.00083 -0.00366 0.00075 -0.00291 2.04013 R44 3.25965 -0.00006 -0.00417 0.00175 -0.00239 3.25725 R45 2.58996 0.00083 0.00097 -0.00009 0.00090 2.59087 R46 2.04499 0.00004 0.00063 -0.00037 0.00027 2.04526 R47 2.04952 -0.00010 -0.00046 0.00024 -0.00023 2.04929 R48 2.62391 -0.00012 0.00061 -0.00023 0.00037 2.62429 R49 3.33217 -0.00015 0.00056 -0.00026 0.00029 3.33247 R50 2.67617 0.00005 -0.00023 0.00007 -0.00016 2.67601 R51 2.05151 -0.00001 0.00000 -0.00002 -0.00002 2.05149 R52 2.58967 -0.00003 -0.00015 0.00000 -0.00014 2.58953 R53 2.04909 -0.00001 0.00000 -0.00001 -0.00001 2.04908 R54 3.26461 0.00013 -0.00022 0.00019 -0.00003 3.26459 R55 2.04481 -0.00001 0.00000 -0.00001 -0.00002 2.04479 A1 1.86608 0.00019 -0.00247 0.00064 -0.00190 1.86418 A2 2.19434 -0.00180 -0.00024 -0.00257 -0.00276 2.19158 A3 2.22220 0.00161 0.00287 0.00187 0.00478 2.22698 A4 1.91024 0.00013 0.00248 -0.00046 0.00194 1.91217 A5 2.48989 -0.00068 -0.00273 -0.00012 -0.00257 2.48732 A6 1.88163 0.00055 0.00111 0.00010 0.00155 1.88318 A7 1.91328 -0.00056 0.00403 -0.00084 0.00350 1.91677 A8 1.88844 0.00004 -0.00262 0.00081 -0.00171 1.88674 A9 2.47817 0.00050 0.00057 -0.00069 0.00040 2.47857 A10 2.28791 0.00052 0.00265 0.00016 0.00310 2.29101 A11 1.94294 -0.00016 0.00004 -0.00038 -0.00012 1.94282 A12 2.04787 -0.00036 -0.00017 -0.00055 -0.00042 2.04745 A13 1.99755 -0.00043 -0.00250 -0.00046 -0.00296 1.99459 A14 1.84501 0.00014 0.00254 -0.00049 0.00205 1.84706 A15 1.91277 0.00027 -0.00032 0.00103 0.00071 1.91348 A16 1.89500 0.00005 -0.00048 -0.00008 -0.00056 1.89443 A17 1.93465 0.00007 0.00134 -0.00008 0.00126 1.93591 A18 1.87267 -0.00007 -0.00043 0.00007 -0.00035 1.87232 A19 1.90144 0.00000 0.00059 0.00002 0.00062 1.90206 A20 1.97699 -0.00001 0.00030 -0.00004 0.00027 1.97725 A21 1.85597 0.00001 -0.00047 0.00010 -0.00037 1.85560 A22 1.94301 0.00003 0.00031 0.00006 0.00037 1.94338 A23 1.88744 0.00000 0.00000 -0.00007 -0.00007 1.88737 A24 1.89501 -0.00003 -0.00079 -0.00008 -0.00087 1.89414 A25 1.94098 -0.00001 0.00019 -0.00007 0.00012 1.94111 A26 1.93375 -0.00005 -0.00053 -0.00003 -0.00055 1.93319 A27 1.94623 0.00001 0.00039 -0.00004 0.00035 1.94657 A28 1.87662 0.00002 -0.00002 0.00002 0.00000 1.87662 A29 1.88306 0.00001 0.00010 0.00005 0.00015 1.88320 A30 1.88038 0.00002 -0.00014 0.00007 -0.00006 1.88031 A31 1.94436 -0.00001 0.00084 -0.00018 0.00066 1.94502 A32 1.95255 -0.00002 -0.00088 0.00010 -0.00078 1.95176 A33 1.92549 0.00005 0.00016 0.00010 0.00027 1.92576 A34 1.88303 0.00001 0.00025 -0.00007 0.00018 1.88321 A35 1.87907 -0.00002 -0.00027 0.00005 -0.00021 1.87885 A36 1.87633 -0.00002 -0.00012 0.00000 -0.00012 1.87622 A37 1.82541 -0.00101 -0.00172 0.00016 -0.00246 1.82295 A38 2.32780 -0.00147 0.00337 -0.00359 0.00032 2.32812 A39 2.12953 0.00244 -0.00152 0.00308 0.00201 2.13155 A40 1.93528 -0.00035 0.00515 -0.00237 0.00459 1.93987 A41 2.06282 0.00371 -0.01720 0.00644 -0.00620 2.05662 A42 2.24425 -0.00329 0.03681 -0.00968 0.03056 2.27480 A43 1.86650 0.00142 -0.00698 0.00285 -0.00513 1.86137 A44 2.23018 0.00433 0.00161 -0.00277 -0.00052 2.22965 A45 2.18620 -0.00575 0.00549 -0.00015 0.00596 2.19216 A46 1.98494 0.00274 0.01021 0.00396 0.01427 1.99920 A47 1.87304 -0.00127 -0.02104 0.00283 -0.01830 1.85474 A48 1.88953 -0.00058 0.01313 -0.00468 0.00857 1.89809 A49 1.87715 0.00122 0.00274 0.00437 0.00711 1.88426 A50 1.95415 -0.00240 -0.00001 -0.00597 -0.00580 1.94835 A51 1.88068 0.00024 -0.00762 -0.00021 -0.00790 1.87277 A52 1.90721 0.00037 -0.00281 -0.00056 -0.00338 1.90382 A53 1.99390 -0.00211 -0.00241 -0.00280 -0.00522 1.98868 A54 1.84149 0.00106 0.00492 0.00363 0.00855 1.85005 A55 1.94052 0.00093 0.00140 -0.00080 0.00057 1.94109 A56 1.88884 -0.00062 -0.00201 -0.00012 -0.00214 1.88670 A57 1.88655 0.00041 0.00113 0.00104 0.00218 1.88873 A58 1.94646 0.00001 0.00021 -0.00005 0.00017 1.94663 A59 1.93502 -0.00022 -0.00095 -0.00021 -0.00116 1.93387 A60 1.94252 0.00005 -0.00042 0.00018 -0.00024 1.94229 A61 1.87869 0.00010 0.00150 -0.00016 0.00134 1.88003 A62 1.88202 0.00001 0.00021 0.00008 0.00029 1.88231 A63 1.87611 0.00006 -0.00049 0.00016 -0.00034 1.87578 A64 1.95198 -0.00066 -0.00080 -0.00086 -0.00167 1.95031 A65 1.92222 0.00057 0.00131 0.00123 0.00255 1.92477 A66 1.95409 -0.00012 -0.00077 -0.00069 -0.00146 1.95263 A67 1.86256 0.00041 0.00585 0.00094 0.00679 1.86935 A68 1.89072 0.00010 -0.00514 0.00047 -0.00468 1.88604 A69 1.87847 -0.00026 -0.00022 -0.00103 -0.00125 1.87723 A70 2.26840 -0.00162 0.02055 -0.00922 0.01140 2.27979 A71 2.09870 0.00044 -0.01437 0.00625 -0.00807 2.09063 A72 1.91569 0.00119 -0.00595 0.00309 -0.00293 1.91276 A73 1.98489 -0.00055 0.00403 -0.00144 0.00259 1.98748 A74 2.14577 0.00023 0.01536 -0.00432 0.01115 2.15692 A75 2.15025 0.00035 -0.01807 0.00582 -0.01213 2.13812 A76 1.59779 -0.00010 0.00240 -0.00090 0.00144 1.59923 A77 1.96061 0.00013 0.00161 0.00024 0.00181 1.96242 A78 2.09380 -0.00053 -0.00511 -0.00026 -0.00540 2.08840 A79 2.22835 0.00041 0.00375 0.00027 0.00399 2.23233 A80 1.96539 -0.00065 -0.00182 -0.00065 -0.00251 1.96288 A81 2.15512 0.00071 0.00148 0.00124 0.00273 2.15786 A82 2.16261 -0.00006 0.00036 -0.00057 -0.00019 2.16242 A83 2.16720 -0.00114 -0.00138 -0.00157 -0.00293 2.16427 A84 2.20183 0.00110 0.00264 0.00111 0.00377 2.20560 A85 1.91320 0.00004 -0.00102 0.00022 -0.00080 1.91240 A86 1.98330 0.00007 0.00060 0.00001 0.00061 1.98391 A87 2.12772 -0.00014 -0.00011 -0.00023 -0.00034 2.12739 A88 2.17203 0.00007 -0.00045 0.00019 -0.00025 2.17178 A89 1.97237 -0.00010 0.00006 -0.00017 -0.00012 1.97226 A90 2.15604 0.00007 -0.00004 0.00013 0.00009 2.15613 A91 2.15477 0.00002 -0.00001 0.00004 0.00003 2.15480 A92 1.95245 0.00002 -0.00021 0.00011 -0.00011 1.95235 A93 2.24301 -0.00003 0.00033 -0.00013 0.00020 2.24321 A94 2.08770 0.00001 -0.00011 0.00003 -0.00008 2.08761 A95 1.60345 -0.00003 0.00057 -0.00016 0.00041 1.60385 A96 1.81685 -0.00020 0.00264 -0.00060 0.00191 1.81876 A97 2.32894 0.00024 0.00027 -0.00024 0.00016 2.32910 A98 2.13692 -0.00004 -0.00262 0.00080 -0.00169 2.13523 D1 0.01771 -0.00015 -0.00465 0.00058 -0.00387 0.01383 D2 3.09044 -0.00019 0.03514 -0.01085 0.02410 3.11454 D3 -3.08988 -0.00011 -0.01031 0.00235 -0.00780 -3.09768 D4 -0.01716 -0.00015 0.02948 -0.00908 0.02018 0.00302 D5 3.02766 0.00001 0.04161 -0.01078 0.03074 3.05840 D6 -0.00760 0.00001 -0.00451 -0.00145 -0.00604 -0.01363 D7 -0.14864 -0.00012 0.04733 -0.01270 0.03457 -0.11407 D8 3.09928 -0.00012 0.00121 -0.00337 -0.00220 3.09708 D9 -0.15751 -0.00002 0.04770 -0.00923 0.03849 -0.11902 D10 2.93192 -0.00022 0.05522 -0.01570 0.03953 2.97145 D11 3.02500 0.00008 0.04098 -0.00705 0.03392 3.05891 D12 -0.16876 -0.00012 0.04850 -0.01352 0.03495 -0.13380 D13 3.05302 0.00011 0.04754 -0.00695 0.04055 3.09357 D14 -0.02124 0.00023 0.01192 0.00047 0.01216 -0.00908 D15 -0.04473 0.00018 0.02220 0.00033 0.02284 -0.02188 D16 -3.11898 0.00031 -0.01341 0.00775 -0.00555 -3.12453 D17 -3.00709 -0.00043 -0.07383 0.01216 -0.06174 -3.06884 D18 0.16716 0.00071 -0.08148 0.02482 -0.05725 0.10990 D19 0.06630 -0.00049 -0.03442 0.00083 -0.03403 0.03227 D20 -3.04264 0.00065 -0.04207 0.01349 -0.02954 -3.07218 D21 0.00319 0.00012 -0.00009 -0.00137 -0.00163 0.00156 D22 -3.11258 0.00041 -0.02530 0.00161 -0.02434 -3.13692 D23 3.04080 -0.00014 0.05491 -0.01273 0.04218 3.08299 D24 -0.07496 0.00014 0.02970 -0.00975 0.01947 -0.05549 D25 0.01571 -0.00022 -0.01389 -0.00128 -0.01499 0.00072 D26 -3.09231 -0.00039 -0.03427 0.00035 -0.03379 -3.12610 D27 -3.02279 0.00006 -0.06845 0.01004 -0.05854 -3.08133 D28 0.15238 -0.00011 -0.08883 0.01166 -0.07734 0.07504 D29 -1.68820 -0.00004 -0.05170 0.00948 -0.04222 -1.73042 D30 2.51046 0.00006 -0.05138 0.01018 -0.04120 2.46927 D31 0.49742 -0.00006 -0.05207 0.00986 -0.04221 0.45521 D32 1.34186 -0.00002 -0.00333 -0.00030 -0.00363 1.33823 D33 -0.74266 0.00007 -0.00301 0.00040 -0.00261 -0.74526 D34 -2.75570 -0.00005 -0.00369 0.00008 -0.00362 -2.75932 D35 -0.00511 0.00013 0.01148 0.00169 0.01310 0.00799 D36 3.10760 0.00029 0.02901 0.00028 0.02929 3.13688 D37 -3.05653 0.00007 -0.02768 0.00956 -0.01824 -3.07477 D38 0.05617 0.00023 -0.01015 0.00814 -0.00205 0.05412 D39 -3.03762 0.00005 -0.00507 0.00005 -0.00502 -3.04264 D40 1.07288 0.00002 -0.00613 -0.00002 -0.00615 1.06673 D41 -1.00711 0.00004 -0.00503 0.00003 -0.00499 -1.01210 D42 -0.98136 -0.00002 -0.00374 -0.00091 -0.00465 -0.98601 D43 3.12915 -0.00005 -0.00481 -0.00098 -0.00579 3.12336 D44 1.04916 -0.00002 -0.00370 -0.00093 -0.00463 1.04453 D45 1.07149 -0.00003 -0.00378 -0.00092 -0.00470 1.06679 D46 -1.10119 -0.00006 -0.00485 -0.00099 -0.00584 -1.10703 D47 3.10201 -0.00003 -0.00374 -0.00093 -0.00467 3.09733 D48 -1.10673 -0.00001 -0.00041 -0.00025 -0.00066 -1.10739 D49 3.09031 0.00000 -0.00016 -0.00021 -0.00038 3.08993 D50 0.99595 0.00000 0.00011 -0.00026 -0.00016 0.99580 D51 1.08582 0.00000 0.00062 -0.00024 0.00039 1.08620 D52 -1.00034 0.00001 0.00087 -0.00020 0.00067 -0.99966 D53 -3.09469 0.00001 0.00114 -0.00025 0.00089 -3.09380 D54 -3.11701 -0.00002 -0.00016 -0.00034 -0.00050 -3.11751 D55 1.08003 -0.00001 0.00009 -0.00031 -0.00022 1.07981 D56 -1.01433 0.00000 0.00036 -0.00035 0.00000 -1.01433 D57 1.11403 0.00000 0.00565 -0.00127 0.00437 1.11841 D58 -0.99531 0.00001 0.00535 -0.00113 0.00423 -0.99108 D59 -3.08318 0.00001 0.00596 -0.00126 0.00471 -3.07847 D60 -1.03591 -0.00002 0.00440 -0.00133 0.00307 -1.03283 D61 3.13794 -0.00001 0.00410 -0.00118 0.00293 3.14086 D62 1.05007 -0.00001 0.00472 -0.00131 0.00341 1.05348 D63 -3.11175 -0.00001 0.00472 -0.00123 0.00349 -3.10826 D64 1.06209 0.00000 0.00442 -0.00108 0.00334 1.06544 D65 -1.02578 0.00000 0.00504 -0.00121 0.00383 -1.02195 D66 -0.06655 0.00060 0.03550 -0.00161 0.03406 -0.03249 D67 -2.93110 0.00102 -0.11062 0.01868 -0.09492 -3.02602 D68 3.04705 -0.00046 0.04213 -0.01261 0.03018 3.07723 D69 0.18250 -0.00004 -0.10399 0.00768 -0.09880 0.08370 D70 0.04086 -0.00045 -0.02280 0.00190 -0.02095 0.01992 D71 -3.12572 -0.00054 0.00164 -0.00104 0.00102 -3.12470 D72 2.86894 0.00057 0.14071 -0.01762 0.12058 2.98952 D73 -0.29764 0.00047 0.16515 -0.02055 0.14255 -0.15510 D74 -1.25804 -0.00212 -0.08812 0.00050 -0.08789 -1.34593 D75 0.81584 0.00018 -0.09294 0.01021 -0.08300 0.73284 D76 2.84140 -0.00050 -0.10632 0.00906 -0.09741 2.74399 D77 2.21660 -0.00248 -0.26245 0.02282 -0.23944 1.97716 D78 -1.99271 -0.00017 -0.26727 0.03254 -0.23454 -2.22726 D79 0.03285 -0.00085 -0.28064 0.03138 -0.24895 -0.21611 D80 2.61293 0.00059 0.29788 -0.03402 0.26402 2.87695 D81 -0.49485 0.00025 0.27008 -0.03937 0.23095 -0.26390 D82 -0.49840 0.00080 0.26823 -0.03056 0.23743 -0.26098 D83 2.67700 0.00045 0.24043 -0.03591 0.20436 2.88136 D84 3.01751 0.00050 0.00907 0.00995 0.01905 3.03656 D85 -1.07945 0.00046 0.00688 0.00635 0.01327 -1.06618 D86 0.99018 0.00048 0.01019 0.00846 0.01868 1.00886 D87 0.94599 -0.00038 0.02739 0.00109 0.02846 0.97445 D88 3.13222 -0.00042 0.02520 -0.00251 0.02267 -3.12830 D89 -1.08134 -0.00040 0.02851 -0.00040 0.02809 -1.05326 D90 -1.11686 -0.00006 0.03498 0.00204 0.03701 -1.07985 D91 1.06937 -0.00010 0.03279 -0.00156 0.03123 1.10059 D92 3.13899 -0.00008 0.03611 0.00055 0.03664 -3.10755 D93 -0.99436 -0.00100 0.00504 -0.00597 -0.00093 -0.99529 D94 -3.08760 -0.00099 0.00365 -0.00560 -0.00195 -3.08955 D95 1.10821 -0.00095 0.00517 -0.00578 -0.00061 1.10761 D96 3.07200 0.00078 0.00926 -0.00133 0.00793 3.07993 D97 0.97876 0.00079 0.00787 -0.00096 0.00691 0.98567 D98 -1.10861 0.00083 0.00939 -0.00114 0.00825 -1.10036 D99 1.00259 0.00012 0.00831 -0.00205 0.00626 1.00885 D100 -1.09065 0.00013 0.00692 -0.00168 0.00524 -1.08541 D101 3.10516 0.00017 0.00844 -0.00185 0.00658 3.11174 D102 -1.28739 0.00082 0.07318 0.01815 0.09133 -1.19607 D103 2.92775 0.00035 0.06550 0.01671 0.08221 3.00997 D104 0.83838 0.00038 0.06540 0.01763 0.08303 0.92141 D105 0.88114 0.00044 0.06865 0.01458 0.08323 0.96437 D106 -1.18690 -0.00003 0.06097 0.01314 0.07412 -1.11278 D107 3.00692 0.00000 0.06087 0.01406 0.07494 3.08185 D108 2.95192 0.00048 0.06771 0.01460 0.08231 3.03424 D109 0.88389 0.00002 0.06004 0.01316 0.07320 0.95708 D110 -1.20549 0.00004 0.05994 0.01408 0.07402 -1.13147 D111 -3.12444 -0.00008 -0.02097 0.00508 -0.01562 -3.14006 D112 -0.05333 0.00035 0.01019 0.00624 0.01634 -0.03698 D113 -0.01388 0.00023 0.00461 0.01006 0.01473 0.00085 D114 3.05723 0.00066 0.03577 0.01123 0.04669 3.10392 D115 3.13608 -0.00006 0.01301 -0.00718 0.00613 -3.14097 D116 0.02202 -0.00029 -0.00944 -0.01129 -0.02080 0.00122 D117 -0.00488 -0.00001 0.00451 -0.00286 0.00169 -0.00319 D118 3.12607 0.00008 0.00694 -0.00137 0.00564 3.13171 D119 -3.07579 -0.00044 -0.02716 -0.00356 -0.03094 -3.10673 D120 0.05516 -0.00035 -0.02473 -0.00207 -0.02699 0.02817 D121 -0.02537 0.00030 0.01220 0.01000 0.02231 -0.00306 D122 -3.13789 -0.00006 -0.00050 0.00162 0.00115 -3.13673 D123 0.02207 -0.00024 -0.01180 -0.00608 -0.01798 0.00409 D124 -3.10883 -0.00034 -0.01425 -0.00759 -0.02196 -3.13079 D125 3.13183 0.00014 0.00202 0.00307 0.00512 3.13696 D126 0.00094 0.00004 -0.00042 0.00156 0.00114 0.00208 D127 3.09965 -0.00006 0.00628 -0.00329 0.00301 3.10265 D128 -0.02512 0.00001 0.00287 -0.00142 0.00146 -0.02366 D129 0.00276 0.00008 -0.00024 0.00223 0.00198 0.00474 D130 -3.12201 0.00015 -0.00366 0.00410 0.00044 -3.12157 D131 -3.09638 0.00014 -0.00617 0.00369 -0.00247 -3.09886 D132 -0.00060 -0.00008 0.00041 -0.00205 -0.00164 -0.00224 D133 -0.00420 -0.00005 -0.00012 -0.00124 -0.00136 -0.00556 D134 3.13635 -0.00001 0.00078 -0.00058 0.00020 3.13655 D135 3.12007 -0.00012 0.00340 -0.00317 0.00023 3.12030 D136 -0.02256 -0.00007 0.00430 -0.00251 0.00179 -0.02077 D137 0.00363 -0.00001 0.00044 -0.00039 0.00005 0.00368 D138 3.13808 0.00004 0.00175 0.00037 0.00212 3.14020 D139 -3.13691 -0.00006 -0.00047 -0.00105 -0.00151 -3.13843 D140 -0.00246 0.00000 0.00085 -0.00029 0.00056 -0.00191 D141 -0.00174 0.00005 -0.00049 0.00140 0.00092 -0.00082 D142 -3.13690 0.00000 -0.00167 0.00073 -0.00095 -3.13785 Item Value Threshold Converged? Maximum Force 0.005751 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 1.209213 0.001800 NO RMS Displacement 0.170834 0.001200 NO Predicted change in Energy=-4.189559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655899 0.428110 -0.155486 2 6 0 -0.299254 0.647927 0.096729 3 6 0 0.417114 -0.569633 -0.059327 4 7 0 -1.796681 -0.928156 -0.451748 5 8 0 -0.420035 -2.805841 -0.638424 6 6 0 -2.985942 -1.742451 -0.704444 7 6 0 -3.464364 -2.562652 0.513206 8 1 0 -2.708394 -2.436033 -1.503820 9 1 0 -3.788082 -1.110579 -1.087845 10 6 0 -4.621955 -3.473080 0.078439 11 1 0 -5.488699 -2.884335 -0.250368 12 1 0 -4.950166 -4.107641 0.909191 13 1 0 -4.328070 -4.130650 -0.748198 14 6 0 -3.858635 -1.692764 1.713134 15 1 0 -2.620777 -3.199410 0.806562 16 1 0 -4.723215 -1.058610 1.481792 17 1 0 -3.037879 -1.040384 2.030430 18 1 0 -4.128192 -2.323146 2.568517 19 6 0 0.652354 1.683805 0.427683 20 7 0 1.923121 1.021323 0.408574 21 6 0 1.777175 -0.344446 0.129569 22 8 0 0.539088 2.875028 0.718782 23 6 0 3.096157 1.778436 0.853313 24 6 0 3.635025 2.793022 -0.180193 25 1 0 2.782450 2.336149 1.742219 26 1 0 3.868760 1.075554 1.167298 27 6 0 4.759182 3.616858 0.464184 28 1 0 4.415258 4.125922 1.372224 29 1 0 5.126714 4.382325 -0.228363 30 1 0 5.612860 2.981717 0.737088 31 6 0 4.098584 2.154852 -1.495697 32 1 0 2.801816 3.469243 -0.402414 33 1 0 5.002705 1.547937 -1.356862 34 1 0 4.341309 2.931625 -2.230001 35 1 0 3.324655 1.515836 -1.934289 36 6 0 2.852967 -1.308228 0.055116 37 6 0 4.225368 -1.124904 -0.045262 38 16 0 2.487197 -3.034753 0.087136 39 6 0 4.158126 -3.441030 -0.030998 40 6 0 4.962782 -2.332882 -0.096201 41 1 0 4.694684 -0.155267 -0.116398 42 1 0 6.042899 -2.374054 -0.183724 43 6 0 -2.687743 1.440137 -0.144946 44 6 0 -2.482375 2.754526 0.253463 45 6 0 -3.631823 3.572291 0.129687 46 1 0 -1.517185 3.101982 0.608728 47 6 0 -4.717023 2.898994 -0.367088 48 1 0 -3.651816 4.622371 0.399309 49 16 0 -4.353252 1.241205 -0.689296 50 1 0 -5.712987 3.275187 -0.560439 51 6 0 -0.529039 -1.605780 -0.413776 52 1 0 4.456034 -4.481287 -0.053357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2171020 0.1138794 0.0784875 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2967.3421388364 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.51D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003652 0.000624 0.000344 Ang= 0.43 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12790693 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009929 0.000008608 -0.000238083 2 6 0.000219224 -0.000366138 0.000288762 3 6 -0.000552345 0.000075959 0.000675512 4 7 0.000033440 0.000091809 -0.000310419 5 8 -0.000310162 -0.000069756 0.000259518 6 6 0.000032723 0.000071665 0.000048575 7 6 -0.000014496 0.000043160 0.000004919 8 1 -0.000008997 -0.000003391 -0.000007986 9 1 -0.000072368 0.000072076 0.000044082 10 6 -0.000003992 -0.000002658 0.000013886 11 1 0.000009957 0.000001390 0.000003959 12 1 -0.000000247 -0.000004088 0.000002722 13 1 -0.000005704 -0.000010172 0.000002898 14 6 0.000027621 0.000032612 -0.000017950 15 1 0.000016776 -0.000010421 0.000015116 16 1 -0.000029455 0.000035696 -0.000040676 17 1 0.000003394 -0.000001753 -0.000006397 18 1 -0.000018056 0.000011303 -0.000001036 19 6 -0.000029972 0.000318760 0.000059070 20 7 0.000451499 0.000048839 -0.000407643 21 6 0.000135608 -0.000442849 -0.000706741 22 8 0.001053338 -0.000224164 -0.000215084 23 6 -0.000447775 -0.000226005 0.000712600 24 6 -0.000290451 -0.000232501 0.000183592 25 1 -0.000098899 0.000146884 -0.000140414 26 1 -0.000510842 0.000419743 0.000417382 27 6 -0.000076173 0.000120659 0.000102700 28 1 0.000030040 -0.000057493 -0.000008591 29 1 0.000002567 -0.000008925 0.000000090 30 1 0.000045397 0.000048628 0.000013297 31 6 -0.000252726 0.000133271 -0.000162787 32 1 -0.000271427 0.000070305 -0.000119538 33 1 -0.000014381 0.000431271 -0.000358649 34 1 0.000059609 0.000038303 0.000075087 35 1 0.000043680 -0.000171332 0.000128357 36 6 0.000241387 0.000599195 0.001499860 37 6 0.000680028 -0.000219339 -0.000530506 38 16 0.000245803 0.000069047 -0.001522667 39 6 -0.000071722 -0.000098574 0.001317618 40 6 0.000003424 0.000340103 -0.000130309 41 1 0.000091997 -0.001192294 -0.000646001 42 1 -0.000044097 -0.000034098 -0.000233544 43 6 -0.000117191 -0.000021086 -0.000043944 44 6 -0.000089929 0.000011738 0.000215000 45 6 -0.000025784 -0.000053654 -0.000082592 46 1 -0.000082420 0.000017816 -0.000024280 47 6 -0.000029555 0.000071593 -0.000056424 48 1 -0.000013864 -0.000004264 0.000008639 49 16 0.000082380 -0.000219794 0.000029591 50 1 -0.000007274 -0.000007627 -0.000004573 51 6 0.000034264 0.000375345 -0.000152696 52 1 -0.000043922 -0.000023404 0.000046696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522667 RMS 0.000319821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003750232 RMS 0.000510198 Search for a local minimum. Step number 11 out of a maximum of 305 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 7 8 9 10 11 DE= -1.15D-04 DEPred=-4.19D-04 R= 2.75D-01 Trust test= 2.75D-01 RLast= 7.68D-01 DXMaxT set to 3.00D-01 ITU= 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00189 0.00230 0.00244 0.00296 0.00296 Eigenvalues --- 0.00318 0.00322 0.00858 0.01205 0.01257 Eigenvalues --- 0.01377 0.01420 0.01471 0.01504 0.01553 Eigenvalues --- 0.01560 0.01636 0.01675 0.01723 0.01787 Eigenvalues --- 0.01800 0.01837 0.01935 0.02011 0.02020 Eigenvalues --- 0.02099 0.02113 0.02117 0.02201 0.02263 Eigenvalues --- 0.02275 0.03048 0.03338 0.03433 0.03775 Eigenvalues --- 0.04208 0.04555 0.04568 0.05013 0.05016 Eigenvalues --- 0.05185 0.05343 0.05344 0.05371 0.05393 Eigenvalues --- 0.05398 0.05484 0.05491 0.05537 0.05539 Eigenvalues --- 0.06598 0.09735 0.09870 0.12472 0.13044 Eigenvalues --- 0.14480 0.15988 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16015 0.16032 0.16053 0.16531 0.17247 Eigenvalues --- 0.17356 0.17428 0.20654 0.22040 0.22129 Eigenvalues --- 0.22973 0.23047 0.23776 0.24477 0.24715 Eigenvalues --- 0.24894 0.24922 0.24971 0.24980 0.24982 Eigenvalues --- 0.25165 0.25806 0.26487 0.26868 0.28165 Eigenvalues --- 0.28688 0.28916 0.28917 0.29018 0.29090 Eigenvalues --- 0.29201 0.30604 0.31944 0.32689 0.33890 Eigenvalues --- 0.33891 0.34013 0.34039 0.34041 0.34078 Eigenvalues --- 0.34080 0.34105 0.34106 0.34124 0.34164 Eigenvalues --- 0.34165 0.34189 0.34192 0.34332 0.34350 Eigenvalues --- 0.34755 0.34930 0.35330 0.35456 0.35475 Eigenvalues --- 0.35720 0.35749 0.35913 0.36063 0.36452 Eigenvalues --- 0.36561 0.37199 0.37541 0.38777 0.38863 Eigenvalues --- 0.40394 0.40769 0.41739 0.42488 0.44188 Eigenvalues --- 0.44446 0.44750 0.45189 0.45263 0.48102 Eigenvalues --- 0.49468 0.50261 0.90618 0.90901 1.04521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.29639217D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.60156 0.42426 -0.63361 0.15419 0.45360 Iteration 1 RMS(Cart)= 0.03460492 RMS(Int)= 0.00052292 Iteration 2 RMS(Cart)= 0.00070666 RMS(Int)= 0.00024080 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00024080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64050 0.00033 0.00010 -0.00078 -0.00067 2.63983 R2 2.63686 -0.00062 -0.00036 0.00058 0.00025 2.63711 R3 2.73130 0.00006 -0.00011 0.00014 0.00003 2.73132 R4 2.68580 0.00008 0.00011 0.00015 0.00055 2.68634 R5 2.73072 -0.00041 0.00022 -0.00020 0.00018 2.73090 R6 2.62948 0.00116 -0.00024 -0.00051 -0.00069 2.62878 R7 2.73485 0.00019 0.00025 0.00109 0.00131 2.73616 R8 2.76525 -0.00008 -0.00003 -0.00005 -0.00008 2.76517 R9 2.71722 -0.00019 0.00005 0.00016 0.00022 2.71744 R10 2.31636 0.00000 -0.00014 -0.00066 -0.00080 2.31555 R11 2.91795 -0.00009 -0.00007 -0.00009 -0.00016 2.91779 R12 2.06758 0.00001 -0.00002 -0.00001 -0.00003 2.06755 R13 2.06118 0.00008 0.00023 -0.00028 -0.00005 2.06113 R14 2.90177 0.00001 0.00004 -0.00002 0.00002 2.90179 R15 2.89812 -0.00001 -0.00003 0.00003 0.00000 2.89811 R16 2.07281 0.00002 -0.00004 0.00016 0.00012 2.07293 R17 2.07524 -0.00001 0.00002 -0.00003 -0.00001 2.07523 R18 2.07056 0.00000 -0.00001 0.00001 0.00000 2.07056 R19 2.07190 0.00001 0.00001 -0.00002 -0.00001 2.07188 R20 2.07282 0.00005 0.00005 0.00001 0.00006 2.07288 R21 2.07002 0.00000 -0.00001 -0.00001 -0.00002 2.07000 R22 2.07158 0.00000 0.00000 0.00001 0.00001 2.07159 R23 2.70838 -0.00101 -0.00100 0.00137 0.00013 2.70851 R24 2.32719 -0.00036 0.00024 -0.00050 -0.00025 2.32694 R25 2.64863 0.00118 0.00025 0.00013 0.00011 2.64874 R26 2.76897 -0.00080 -0.00027 0.00112 0.00085 2.76982 R27 2.73309 0.00121 -0.00070 0.00199 0.00130 2.73438 R28 2.92016 0.00007 0.00004 -0.00006 -0.00002 2.92014 R29 2.06975 -0.00001 0.00019 0.00013 0.00032 2.07007 R30 2.06105 -0.00051 -0.00008 0.00061 0.00053 2.06159 R31 2.90161 0.00011 -0.00007 0.00011 0.00004 2.90165 R32 2.89856 0.00003 -0.00005 0.00022 0.00017 2.89873 R33 2.07086 0.00027 -0.00014 -0.00031 -0.00045 2.07041 R34 2.07179 -0.00004 -0.00002 0.00001 -0.00001 2.07177 R35 2.07064 -0.00001 0.00004 -0.00005 -0.00002 2.07063 R36 2.07582 0.00001 0.00005 -0.00003 0.00002 2.07584 R37 2.07445 -0.00029 0.00041 -0.00057 -0.00016 2.07429 R38 2.07138 -0.00001 -0.00003 0.00005 0.00002 2.07140 R39 2.06981 0.00002 0.00005 0.00001 0.00006 2.06986 R40 2.62337 0.00094 0.00007 -0.00019 -0.00013 2.62323 R41 3.33562 0.00008 -0.00048 -0.00353 -0.00402 3.33160 R42 2.67621 -0.00014 0.00040 -0.00021 0.00018 2.67639 R43 2.04013 -0.00098 -0.00001 -0.00014 -0.00015 2.03998 R44 3.25725 -0.00042 0.00002 -0.00018 -0.00014 3.25712 R45 2.59087 -0.00015 0.00011 0.00013 0.00026 2.59113 R46 2.04526 0.00001 0.00022 -0.00026 -0.00004 2.04522 R47 2.04929 -0.00002 -0.00015 0.00011 -0.00004 2.04925 R48 2.62429 0.00003 -0.00001 -0.00014 -0.00015 2.62414 R49 3.33247 -0.00004 -0.00011 -0.00018 -0.00029 3.33218 R50 2.67601 0.00006 0.00005 0.00009 0.00013 2.67614 R51 2.05149 -0.00007 -0.00005 -0.00003 -0.00008 2.05141 R52 2.58953 -0.00001 0.00004 -0.00006 -0.00002 2.58951 R53 2.04908 0.00000 0.00000 -0.00001 -0.00001 2.04907 R54 3.26459 0.00000 -0.00001 0.00017 0.00017 3.26475 R55 2.04479 0.00000 0.00001 -0.00001 0.00000 2.04479 A1 1.86418 -0.00007 0.00022 0.00024 0.00045 1.86463 A2 2.19158 0.00117 0.00197 -0.00263 -0.00065 2.19093 A3 2.22698 -0.00110 -0.00216 0.00229 0.00014 2.22712 A4 1.91217 0.00014 -0.00033 0.00048 0.00009 1.91226 A5 2.48732 0.00009 0.00074 -0.00141 -0.00062 2.48670 A6 1.88318 -0.00024 -0.00072 0.00073 0.00020 1.88338 A7 1.91677 0.00046 -0.00026 -0.00052 -0.00062 1.91615 A8 1.88674 -0.00042 0.00017 -0.00052 -0.00030 1.88643 A9 2.47857 -0.00004 -0.00058 0.00080 0.00039 2.47897 A10 2.29101 -0.00049 -0.00131 0.00079 -0.00040 2.29061 A11 1.94282 0.00013 0.00011 -0.00030 -0.00008 1.94274 A12 2.04745 0.00035 0.00066 -0.00095 -0.00016 2.04729 A13 1.99459 -0.00002 0.00093 -0.00122 -0.00028 1.99430 A14 1.84706 0.00001 -0.00011 -0.00016 -0.00027 1.84679 A15 1.91348 0.00002 -0.00088 0.00160 0.00072 1.91420 A16 1.89443 0.00009 0.00034 -0.00009 0.00025 1.89468 A17 1.93591 -0.00010 -0.00046 -0.00005 -0.00051 1.93539 A18 1.87232 0.00002 0.00018 -0.00005 0.00013 1.87245 A19 1.90206 0.00006 -0.00021 0.00020 -0.00001 1.90204 A20 1.97725 -0.00014 -0.00022 -0.00017 -0.00039 1.97686 A21 1.85560 0.00004 0.00016 0.00008 0.00025 1.85585 A22 1.94338 0.00003 -0.00011 0.00012 0.00001 1.94339 A23 1.88737 -0.00003 0.00010 -0.00007 0.00003 1.88740 A24 1.89414 0.00004 0.00031 -0.00015 0.00015 1.89430 A25 1.94111 -0.00001 -0.00001 -0.00009 -0.00010 1.94100 A26 1.93319 0.00001 0.00011 -0.00007 0.00004 1.93323 A27 1.94657 0.00001 -0.00004 0.00002 -0.00002 1.94655 A28 1.87662 0.00000 -0.00001 0.00003 0.00003 1.87665 A29 1.88320 0.00000 -0.00004 0.00006 0.00002 1.88322 A30 1.88031 -0.00001 -0.00001 0.00006 0.00005 1.88036 A31 1.94502 -0.00004 -0.00012 -0.00016 -0.00028 1.94473 A32 1.95176 -0.00001 0.00010 -0.00001 0.00008 1.95185 A33 1.92576 0.00002 0.00000 0.00016 0.00016 1.92592 A34 1.88321 0.00001 -0.00003 -0.00003 -0.00006 1.88315 A35 1.87885 0.00001 0.00005 0.00002 0.00007 1.87892 A36 1.87622 0.00000 0.00001 0.00003 0.00004 1.87626 A37 1.82295 0.00049 0.00078 -0.00040 -0.00006 1.82289 A38 2.32812 0.00093 0.00075 -0.00188 -0.00087 2.32725 A39 2.13155 -0.00141 -0.00147 0.00200 0.00075 2.13229 A40 1.93987 0.00047 -0.00095 -0.00049 -0.00046 1.93940 A41 2.05662 -0.00375 -0.00327 0.00166 0.00077 2.05739 A42 2.27480 0.00327 -0.00357 -0.00204 -0.00380 2.27100 A43 1.86137 -0.00118 0.00057 0.00079 0.00086 1.86223 A44 2.22965 -0.00112 0.00133 0.00164 0.00330 2.23295 A45 2.19216 0.00230 -0.00206 -0.00242 -0.00415 2.18801 A46 1.99920 -0.00124 -0.00312 0.00373 0.00065 1.99985 A47 1.85474 0.00030 0.00130 -0.00018 0.00110 1.85584 A48 1.89809 0.00042 -0.00036 -0.00130 -0.00161 1.89648 A49 1.88426 -0.00040 -0.00008 -0.00036 -0.00046 1.88380 A50 1.94835 0.00117 0.00096 -0.00088 0.00017 1.94852 A51 1.87277 -0.00025 0.00150 -0.00127 0.00021 1.87299 A52 1.90382 -0.00025 0.00078 -0.00086 -0.00009 1.90373 A53 1.98868 0.00076 -0.00062 0.00080 0.00018 1.98886 A54 1.85005 -0.00031 -0.00037 0.00075 0.00038 1.85043 A55 1.94109 -0.00015 -0.00032 0.00057 0.00025 1.94134 A56 1.88670 0.00020 0.00046 -0.00042 0.00003 1.88673 A57 1.88873 -0.00027 0.00013 -0.00090 -0.00076 1.88797 A58 1.94663 -0.00001 0.00019 -0.00023 -0.00003 1.94659 A59 1.93387 -0.00001 0.00025 -0.00056 -0.00031 1.93355 A60 1.94229 0.00009 -0.00033 0.00076 0.00042 1.94271 A61 1.88003 0.00001 -0.00019 0.00019 0.00000 1.88003 A62 1.88231 -0.00005 0.00013 -0.00024 -0.00012 1.88219 A63 1.87578 -0.00004 -0.00006 0.00009 0.00003 1.87581 A64 1.95031 0.00035 -0.00021 0.00037 0.00017 1.95048 A65 1.92477 -0.00018 0.00011 0.00012 0.00022 1.92499 A66 1.95263 -0.00004 0.00057 -0.00083 -0.00025 1.95238 A67 1.86935 -0.00023 -0.00147 0.00071 -0.00076 1.86859 A68 1.88604 -0.00007 0.00046 0.00014 0.00061 1.88665 A69 1.87723 0.00014 0.00048 -0.00049 -0.00001 1.87722 A70 2.27979 0.00259 0.00035 -0.00021 0.00021 2.28000 A71 2.09063 -0.00175 -0.00079 -0.00033 -0.00105 2.08959 A72 1.91276 -0.00084 0.00031 0.00054 0.00080 1.91356 A73 1.98748 0.00030 -0.00025 -0.00035 -0.00060 1.98687 A74 2.15692 0.00050 -0.00076 -0.00001 -0.00067 2.15625 A75 2.13812 -0.00080 0.00061 0.00070 0.00142 2.13954 A76 1.59923 0.00061 -0.00006 0.00061 0.00049 1.59971 A77 1.96242 -0.00018 0.00007 -0.00074 -0.00069 1.96173 A78 2.08840 0.00003 -0.00001 -0.00001 0.00000 2.08839 A79 2.23233 0.00014 -0.00016 0.00069 0.00054 2.23288 A80 1.96288 0.00011 -0.00015 -0.00009 -0.00028 1.96261 A81 2.15786 -0.00002 0.00020 0.00065 0.00087 2.15873 A82 2.16242 -0.00009 -0.00007 -0.00053 -0.00058 2.16185 A83 2.16427 0.00071 0.00135 -0.00165 -0.00029 2.16398 A84 2.20560 -0.00073 -0.00152 0.00149 -0.00002 2.20558 A85 1.91240 0.00003 0.00022 -0.00004 0.00018 1.91258 A86 1.98391 -0.00007 -0.00023 0.00015 -0.00008 1.98383 A87 2.12739 0.00008 0.00018 -0.00031 -0.00013 2.12726 A88 2.17178 -0.00001 0.00004 0.00014 0.00018 2.17195 A89 1.97226 0.00006 0.00009 -0.00013 -0.00004 1.97222 A90 2.15613 -0.00002 -0.00004 0.00013 0.00010 2.15623 A91 2.15480 -0.00004 -0.00005 -0.00001 -0.00005 2.15474 A92 1.95235 -0.00004 0.00000 -0.00002 -0.00002 1.95233 A93 2.24321 0.00003 0.00000 -0.00006 -0.00006 2.24316 A94 2.08761 0.00001 -0.00001 0.00008 0.00007 2.08769 A95 1.60385 0.00003 -0.00008 0.00003 -0.00005 1.60380 A96 1.81876 0.00021 -0.00026 0.00014 -0.00015 1.81861 A97 2.32910 0.00021 -0.00018 0.00078 0.00066 2.32976 A98 2.13523 -0.00042 0.00028 -0.00080 -0.00047 2.13476 D1 0.01383 0.00006 0.00212 -0.00188 0.00033 0.01417 D2 3.11454 -0.00004 -0.00150 -0.00994 -0.01151 3.10303 D3 -3.09768 0.00005 0.00067 0.00155 0.00229 -3.09539 D4 0.00302 -0.00006 -0.00295 -0.00651 -0.00955 -0.00653 D5 3.05840 -0.00001 -0.00319 -0.00454 -0.00779 3.05060 D6 -0.01363 0.00006 -0.00078 0.00389 0.00307 -0.01057 D7 -0.11407 0.00007 -0.00161 -0.00818 -0.00982 -0.12389 D8 3.09708 0.00013 0.00080 0.00025 0.00104 3.09812 D9 -0.11902 -0.00008 -0.00501 -0.00714 -0.01214 -0.13116 D10 2.97145 -0.00001 -0.00299 -0.01246 -0.01544 2.95601 D11 3.05891 -0.00014 -0.00684 -0.00293 -0.00978 3.04914 D12 -0.13380 -0.00006 -0.00482 -0.00825 -0.01308 -0.14688 D13 3.09357 -0.00021 -0.00700 -0.00495 -0.01198 3.08158 D14 -0.00908 -0.00016 -0.00267 -0.00074 -0.00352 -0.01260 D15 -0.02188 -0.00014 -0.00478 0.00026 -0.00438 -0.02627 D16 -3.12453 -0.00009 -0.00045 0.00447 0.00407 -3.12045 D17 -3.06884 0.00011 0.00887 0.00575 0.01457 -3.05427 D18 0.10990 -0.00003 0.00577 0.01452 0.02002 0.12992 D19 0.03227 0.00001 0.00529 -0.00223 0.00284 0.03511 D20 -3.07218 -0.00013 0.00219 0.00653 0.00829 -3.06389 D21 0.00156 0.00023 0.00227 0.00187 0.00406 0.00562 D22 -3.13692 -0.00012 0.00451 -0.00258 0.00163 -3.13529 D23 3.08299 0.00015 -0.00435 -0.00470 -0.00906 3.07393 D24 -0.05549 -0.00020 -0.00211 -0.00916 -0.01150 -0.06699 D25 0.00072 0.00018 0.00207 0.00294 0.00510 0.00582 D26 -3.12610 0.00016 0.00789 -0.00629 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0.00004 0.00144 -0.00007 0.00137 1.06816 D46 -1.10703 0.00005 0.00190 -0.00025 0.00165 -1.10538 D47 3.09733 0.00005 0.00155 -0.00002 0.00153 3.09886 D48 -1.10739 0.00006 0.00034 -0.00030 0.00004 -1.10735 D49 3.08993 0.00006 0.00028 -0.00023 0.00005 3.08998 D50 0.99580 0.00006 0.00025 -0.00027 -0.00002 0.99577 D51 1.08620 -0.00005 -0.00018 -0.00029 -0.00047 1.08573 D52 -0.99966 -0.00005 -0.00023 -0.00023 -0.00046 -1.00013 D53 -3.09380 -0.00006 -0.00026 -0.00027 -0.00053 -3.09433 D54 -3.11751 0.00000 0.00020 -0.00046 -0.00026 -3.11777 D55 1.07981 0.00000 0.00014 -0.00039 -0.00025 1.07956 D56 -1.01433 0.00000 0.00011 -0.00043 -0.00032 -1.01465 D57 1.11841 -0.00001 -0.00144 -0.00092 -0.00236 1.11604 D58 -0.99108 0.00000 -0.00139 -0.00076 -0.00214 -0.99323 D59 -3.07847 -0.00001 -0.00146 -0.00089 -0.00236 -3.08083 D60 -1.03283 -0.00001 -0.00091 -0.00114 -0.00206 -1.03489 D61 3.14086 0.00001 -0.00086 -0.00098 -0.00184 3.13903 D62 1.05348 -0.00001 -0.00094 -0.00111 -0.00205 1.05142 D63 -3.10826 -0.00002 -0.00117 -0.00102 -0.00219 -3.11045 D64 1.06544 0.00000 -0.00112 -0.00086 -0.00197 1.06346 D65 -1.02195 -0.00002 -0.00119 -0.00100 -0.00219 -1.02414 D66 -0.03249 0.00012 -0.00398 0.00351 -0.00039 -0.03288 D67 -3.02602 -0.00017 0.01236 0.00914 0.02017 -3.00585 D68 3.07723 0.00030 -0.00130 -0.00410 -0.00511 3.07212 D69 0.08370 0.00001 0.01504 0.00153 0.01545 0.09915 D70 0.01992 -0.00023 0.00118 -0.00340 -0.00224 0.01767 D71 -3.12470 0.00010 -0.00097 0.00094 0.00013 -3.12457 D72 2.98952 -0.00072 -0.01488 -0.00951 -0.02548 2.96404 D73 -0.15510 -0.00039 -0.01703 -0.00516 -0.02311 -0.17821 D74 -1.34593 0.00102 0.01531 0.00619 0.02132 -1.32461 D75 0.73284 0.00000 0.01421 0.00781 0.02188 0.75471 D76 2.74399 0.00006 0.01639 0.00562 0.02191 2.76590 D77 1.97716 0.00114 0.03306 0.01284 0.04600 2.02316 D78 -2.22726 0.00012 0.03196 0.01446 0.04656 -2.18070 D79 -0.21611 0.00018 0.03414 0.01227 0.04659 -0.16952 D80 2.87695 -0.00051 -0.03722 -0.00709 -0.04425 2.83270 D81 -0.26390 -0.00001 -0.03168 -0.00318 -0.03475 -0.29865 D82 -0.26098 -0.00092 -0.03466 -0.01235 -0.04712 -0.30809 D83 2.88136 -0.00042 -0.02912 -0.00844 -0.03762 2.84374 D84 3.03656 -0.00046 -0.00568 0.00613 0.00045 3.03701 D85 -1.06618 -0.00030 -0.00597 0.00680 0.00084 -1.06534 D86 1.00886 -0.00041 -0.00638 0.00664 0.00026 1.00912 D87 0.97445 0.00020 -0.00532 0.00432 -0.00101 0.97344 D88 -3.12830 0.00036 -0.00561 0.00499 -0.00062 -3.12892 D89 -1.05326 0.00025 -0.00603 0.00483 -0.00120 -1.05446 D90 -1.07985 0.00008 -0.00767 0.00659 -0.00108 -1.08093 D91 1.10059 0.00024 -0.00796 0.00726 -0.00069 1.09990 D92 -3.10755 0.00014 -0.00837 0.00711 -0.00127 -3.10882 D93 -0.99529 0.00038 0.00021 -0.00064 -0.00043 -0.99572 D94 -3.08955 0.00037 0.00014 -0.00035 -0.00020 -3.08975 D95 1.10761 0.00037 0.00027 -0.00058 -0.00031 1.10729 D96 3.07993 -0.00031 0.00067 -0.00145 -0.00077 3.07916 D97 0.98567 -0.00031 0.00061 -0.00116 -0.00054 0.98513 D98 -1.10036 -0.00032 0.00074 -0.00139 -0.00065 -1.10101 D99 1.00885 -0.00001 0.00041 -0.00042 -0.00001 1.00884 D100 -1.08541 -0.00002 0.00035 -0.00013 0.00022 -1.08520 D101 3.11174 -0.00002 0.00047 -0.00037 0.00011 3.11185 D102 -1.19607 -0.00030 -0.01119 0.00482 -0.00637 -1.20244 D103 3.00997 -0.00013 -0.00929 0.00361 -0.00568 3.00429 D104 0.92141 -0.00016 -0.01033 0.00469 -0.00565 0.91576 D105 0.96437 -0.00017 -0.01091 0.00475 -0.00616 0.95821 D106 -1.11278 0.00000 -0.00901 0.00354 -0.00547 -1.11825 D107 3.08185 -0.00003 -0.01006 0.00461 -0.00544 3.07641 D108 3.03424 -0.00019 -0.01046 0.00401 -0.00645 3.02778 D109 0.95708 -0.00001 -0.00855 0.00280 -0.00575 0.95133 D110 -1.13147 -0.00005 -0.00960 0.00387 -0.00573 -1.13720 D111 -3.14006 -0.00020 0.00140 -0.00675 -0.00521 3.13792 D112 -0.03698 -0.00026 -0.00362 0.00279 -0.00090 -0.03788 D113 0.00085 -0.00066 -0.00364 -0.01035 -0.01397 -0.01311 D114 3.10392 -0.00073 -0.00867 -0.00082 -0.00965 3.09427 D115 -3.14097 0.00043 0.00014 0.01003 0.01030 -3.13068 D116 0.00122 0.00084 0.00481 0.01318 0.01795 0.01917 D117 -0.00319 0.00006 0.00003 0.00076 0.00080 -0.00239 D118 3.13171 0.00005 -0.00130 0.00475 0.00347 3.13518 D119 -3.10673 0.00009 0.00534 -0.00864 -0.00342 -3.11015 D120 0.02817 0.00008 0.00401 -0.00465 -0.00074 0.02742 D121 -0.00306 -0.00083 -0.00492 -0.01316 -0.01804 -0.02110 D122 -3.13673 -0.00022 -0.00018 -0.00696 -0.00716 3.13929 D123 0.00409 0.00060 0.00374 0.00962 0.01330 0.01739 D124 -3.13079 0.00061 0.00507 0.00561 0.01062 -3.12017 D125 3.13696 -0.00007 -0.00146 0.00279 0.00132 3.13827 D126 0.00208 -0.00007 -0.00013 -0.00123 -0.00137 0.00071 D127 3.10265 -0.00002 0.00051 -0.00333 -0.00282 3.09983 D128 -0.02366 0.00001 0.00078 -0.00156 -0.00078 -0.02444 D129 0.00474 -0.00006 -0.00116 0.00116 0.00000 0.00474 D130 -3.12157 -0.00003 -0.00089 0.00294 0.00204 -3.11952 D131 -3.09886 -0.00002 -0.00090 0.00409 0.00319 -3.09566 D132 -0.00224 0.00006 0.00092 -0.00064 0.00028 -0.00196 D133 -0.00556 0.00003 0.00086 -0.00124 -0.00038 -0.00594 D134 3.13655 0.00002 0.00025 -0.00036 -0.00011 3.13644 D135 3.12030 0.00000 0.00058 -0.00307 -0.00249 3.11781 D136 -0.02077 -0.00002 -0.00003 -0.00219 -0.00222 -0.02299 D137 0.00368 0.00002 -0.00012 0.00071 0.00059 0.00427 D138 3.14020 -0.00002 -0.00061 0.00055 -0.00007 3.14014 D139 -3.13843 0.00003 0.00049 -0.00017 0.00032 -3.13811 D140 -0.00191 0.00000 0.00000 -0.00033 -0.00034 -0.00224 D141 -0.00082 -0.00005 -0.00046 -0.00004 -0.00050 -0.00133 D142 -3.13785 -0.00001 -0.00002 0.00011 0.00009 -3.13776 Item Value Threshold Converged? Maximum Force 0.003750 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.237867 0.001800 NO RMS Displacement 0.034702 0.001200 NO Predicted change in Energy=-1.779977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655498 0.421581 -0.154996 2 6 0 -0.298847 0.637641 0.098474 3 6 0 0.415120 -0.581309 -0.060336 4 7 0 -1.799863 -0.933729 -0.454515 5 8 0 -0.429606 -2.815706 -0.638002 6 6 0 -2.992067 -1.745459 -0.701269 7 6 0 -3.472833 -2.555160 0.522363 8 1 0 -2.716907 -2.445528 -1.495778 9 1 0 -3.792563 -1.113984 -1.088672 10 6 0 -4.632207 -3.466386 0.094029 11 1 0 -5.497424 -2.878206 -0.239753 12 1 0 -4.962271 -4.093796 0.929466 13 1 0 -4.339342 -4.130911 -0.727382 14 6 0 -3.866008 -1.674682 1.714899 15 1 0 -2.630824 -3.191493 0.821352 16 1 0 -4.727662 -1.039006 1.476769 17 1 0 -3.043438 -1.022964 2.028805 18 1 0 -4.139746 -2.297374 2.574583 19 6 0 0.655923 1.672929 0.422507 20 7 0 1.926202 1.009746 0.392899 21 6 0 1.776618 -0.355851 0.114684 22 8 0 0.544191 2.862626 0.719807 23 6 0 3.100291 1.756794 0.853098 24 6 0 3.624743 2.810582 -0.148074 25 1 0 2.793941 2.280931 1.764915 26 1 0 3.878690 1.045655 1.133343 27 6 0 4.751606 3.615656 0.515063 28 1 0 4.414183 4.090228 1.443975 29 1 0 5.109094 4.407165 -0.153021 30 1 0 5.610667 2.975248 0.757065 31 6 0 4.077772 2.222860 -1.490579 32 1 0 2.786902 3.490518 -0.338032 33 1 0 4.989252 1.620575 -1.384163 34 1 0 4.304529 3.026769 -2.200389 35 1 0 3.304048 1.592304 -1.941675 36 6 0 2.855283 -1.316812 0.032437 37 6 0 4.221589 -1.130694 -0.127373 38 16 0 2.498937 -3.040960 0.124759 39 6 0 4.168482 -3.444635 -0.018203 40 6 0 4.963887 -2.336486 -0.157593 41 1 0 4.681151 -0.161793 -0.251366 42 1 0 6.040467 -2.377090 -0.281230 43 6 0 -2.684018 1.437008 -0.144818 44 6 0 -2.477614 2.746847 0.267521 45 6 0 -3.621984 3.570821 0.137229 46 1 0 -1.514682 3.087137 0.635494 47 6 0 -4.703918 2.906805 -0.378768 48 1 0 -3.640751 4.618568 0.415852 49 16 0 -4.343576 1.250091 -0.710680 50 1 0 -5.695831 3.289136 -0.580709 51 6 0 -0.534515 -1.615696 -0.413449 52 1 0 4.470867 -4.483777 -0.008939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2164578 0.1138986 0.0784678 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2966.3900727257 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.54D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000928 -0.000108 0.000098 Ang= -0.11 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12810728 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066671 -0.000045431 -0.000379672 2 6 0.000379304 -0.000388999 0.000257386 3 6 -0.000480271 -0.000169264 0.000624931 4 7 -0.000037710 0.000225098 0.000049704 5 8 0.000001091 -0.000379021 0.000455046 6 6 0.000026861 0.000030121 0.000145068 7 6 -0.000051937 -0.000004782 0.000001469 8 1 0.000016829 0.000030073 0.000010083 9 1 -0.000081854 0.000182822 0.000031473 10 6 -0.000003248 -0.000006148 0.000038154 11 1 0.000003847 0.000001200 0.000002753 12 1 -0.000007532 -0.000005738 0.000001437 13 1 -0.000000648 -0.000004620 0.000004933 14 6 0.000017349 0.000025145 -0.000011791 15 1 0.000001524 -0.000010022 0.000004357 16 1 -0.000020392 0.000029431 -0.000032693 17 1 -0.000006785 -0.000003414 0.000002752 18 1 -0.000013692 0.000008669 -0.000002128 19 6 -0.000015168 -0.000056364 0.000300966 20 7 0.000382213 0.000322342 -0.000776508 21 6 0.000320831 -0.000311499 -0.000359361 22 8 0.001045803 -0.000008012 -0.000155897 23 6 -0.000429886 -0.000175838 0.000689313 24 6 -0.000282441 -0.000351459 0.000156841 25 1 0.000006597 0.000217307 -0.000036817 26 1 -0.000407514 0.000292999 0.000208048 27 6 -0.000047782 0.000056969 0.000079432 28 1 0.000030478 -0.000030938 -0.000014319 29 1 0.000000073 0.000021704 0.000010367 30 1 0.000025306 0.000007213 -0.000022695 31 6 -0.000335350 0.000093756 -0.000100305 32 1 -0.000258976 0.000047695 -0.000071023 33 1 0.000151609 0.000280250 -0.000264394 34 1 0.000078971 0.000016129 0.000086852 35 1 0.000009196 -0.000180486 0.000143184 36 6 -0.000099170 0.000771173 0.000248826 37 6 0.000373702 -0.000045637 0.000124991 38 16 0.000062832 -0.000272464 0.000012372 39 6 -0.000126131 -0.000224326 0.000083828 40 6 -0.000084466 0.000192951 0.000214476 41 1 0.000076415 -0.000599233 -0.000587519 42 1 -0.000033597 0.000013068 -0.000091149 43 6 -0.000116473 0.000014896 -0.000043231 44 6 -0.000124080 0.000043225 0.000205112 45 6 -0.000003675 -0.000059227 -0.000102518 46 1 -0.000116614 0.000038247 -0.000035102 47 6 -0.000033569 0.000032217 -0.000007589 48 1 -0.000008806 -0.000002544 0.000005442 49 16 0.000094586 -0.000305968 -0.000037884 50 1 -0.000012133 -0.000016758 0.000001419 51 6 0.000219154 0.000681166 -0.000953411 52 1 -0.000017997 -0.000017675 -0.000115008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045803 RMS 0.000242711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002512781 RMS 0.000384300 Search for a local minimum. Step number 12 out of a maximum of 305 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 8 9 11 12 DE= -2.00D-04 DEPred=-1.78D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4265D-01 Trust test= 1.13D+00 RLast= 1.48D-01 DXMaxT set to 4.43D-01 ITU= 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00103 0.00230 0.00236 0.00296 0.00296 Eigenvalues --- 0.00321 0.00332 0.00857 0.01215 0.01270 Eigenvalues --- 0.01376 0.01420 0.01474 0.01508 0.01552 Eigenvalues --- 0.01562 0.01638 0.01694 0.01719 0.01798 Eigenvalues --- 0.01801 0.01934 0.02009 0.02019 0.02079 Eigenvalues --- 0.02099 0.02116 0.02129 0.02255 0.02263 Eigenvalues --- 0.02626 0.03278 0.03399 0.03480 0.03850 Eigenvalues --- 0.04278 0.04556 0.04572 0.05013 0.05018 Eigenvalues --- 0.05197 0.05343 0.05346 0.05372 0.05391 Eigenvalues --- 0.05398 0.05485 0.05491 0.05539 0.05539 Eigenvalues --- 0.06263 0.09737 0.09880 0.12542 0.13038 Eigenvalues --- 0.14453 0.15966 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16014 0.16022 0.16053 0.16526 0.17240 Eigenvalues --- 0.17321 0.17436 0.20324 0.22027 0.22128 Eigenvalues --- 0.22964 0.23198 0.23774 0.24341 0.24606 Eigenvalues --- 0.24837 0.24907 0.24964 0.24973 0.24977 Eigenvalues --- 0.25044 0.26366 0.27144 0.27525 0.28178 Eigenvalues --- 0.28331 0.28692 0.28917 0.28921 0.29091 Eigenvalues --- 0.29100 0.30354 0.31946 0.32492 0.33890 Eigenvalues --- 0.33890 0.34036 0.34040 0.34046 0.34078 Eigenvalues --- 0.34079 0.34105 0.34106 0.34150 0.34164 Eigenvalues --- 0.34165 0.34189 0.34195 0.34332 0.34363 Eigenvalues --- 0.34760 0.34859 0.35331 0.35475 0.35489 Eigenvalues --- 0.35646 0.35749 0.35772 0.36174 0.36531 Eigenvalues --- 0.37131 0.37482 0.37659 0.38822 0.38862 Eigenvalues --- 0.39793 0.40776 0.41734 0.42481 0.44217 Eigenvalues --- 0.44309 0.44793 0.45190 0.45736 0.47734 Eigenvalues --- 0.49465 0.49601 0.90730 0.90823 1.02723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.51944797D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76553 0.08815 0.38860 -0.50824 0.26596 Iteration 1 RMS(Cart)= 0.05885644 RMS(Int)= 0.00149955 Iteration 2 RMS(Cart)= 0.00222720 RMS(Int)= 0.00006373 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00006370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63983 0.00054 -0.00030 0.00001 -0.00028 2.63955 R2 2.63711 -0.00062 0.00009 -0.00011 -0.00003 2.63708 R3 2.73132 0.00005 -0.00007 0.00011 0.00004 2.73137 R4 2.68634 0.00003 0.00043 0.00016 0.00071 2.68705 R5 2.73090 -0.00001 0.00145 -0.00019 0.00132 2.73222 R6 2.62878 0.00040 -0.00249 0.00011 -0.00236 2.62642 R7 2.73616 -0.00018 0.00057 0.00042 0.00099 2.73715 R8 2.76517 -0.00007 0.00007 -0.00015 -0.00009 2.76508 R9 2.71744 -0.00008 0.00056 -0.00002 0.00052 2.71796 R10 2.31555 0.00030 -0.00036 -0.00035 -0.00071 2.31484 R11 2.91779 -0.00001 -0.00007 0.00003 -0.00003 2.91776 R12 2.06755 -0.00002 -0.00012 -0.00003 -0.00015 2.06740 R13 2.06113 0.00016 0.00023 0.00001 0.00024 2.06137 R14 2.90179 0.00001 0.00002 0.00002 0.00003 2.90182 R15 2.89811 0.00000 0.00000 0.00001 0.00001 2.89813 R16 2.07293 0.00001 0.00000 0.00010 0.00010 2.07303 R17 2.07523 0.00000 0.00001 -0.00001 0.00000 2.07523 R18 2.07056 0.00000 0.00000 0.00001 0.00001 2.07056 R19 2.07188 0.00000 0.00000 -0.00002 -0.00002 2.07187 R20 2.07288 0.00004 0.00006 0.00003 0.00008 2.07297 R21 2.07000 -0.00001 -0.00004 -0.00002 -0.00006 2.06994 R22 2.07159 0.00000 0.00000 0.00000 0.00001 2.07159 R23 2.70851 -0.00093 -0.00257 0.00122 -0.00142 2.70709 R24 2.32694 -0.00014 0.00041 -0.00039 0.00002 2.32696 R25 2.64874 0.00060 0.00095 -0.00062 0.00024 2.64898 R26 2.76982 -0.00074 0.00002 0.00049 0.00051 2.77033 R27 2.73438 0.00024 -0.00157 0.00103 -0.00054 2.73384 R28 2.92014 -0.00026 0.00039 -0.00130 -0.00091 2.91923 R29 2.07007 0.00008 0.00099 0.00001 0.00101 2.07108 R30 2.06159 -0.00043 0.00041 0.00012 0.00053 2.06212 R31 2.90165 0.00006 -0.00013 0.00011 -0.00002 2.90163 R32 2.89873 -0.00001 -0.00009 0.00007 -0.00002 2.89871 R33 2.07041 0.00024 -0.00045 -0.00008 -0.00053 2.06989 R34 2.07177 -0.00003 0.00004 -0.00004 0.00000 2.07178 R35 2.07063 0.00001 0.00010 -0.00006 0.00004 2.07067 R36 2.07584 0.00001 0.00000 0.00004 0.00004 2.07588 R37 2.07429 -0.00005 0.00080 -0.00026 0.00054 2.07483 R38 2.07140 -0.00003 -0.00009 0.00001 -0.00008 2.07132 R39 2.06986 0.00004 0.00022 0.00003 0.00025 2.07011 R40 2.62323 0.00044 -0.00171 0.00037 -0.00135 2.62188 R41 3.33160 0.00040 -0.00057 -0.00254 -0.00311 3.32849 R42 2.67639 -0.00004 0.00117 -0.00027 0.00089 2.67728 R43 2.03998 -0.00043 0.00105 -0.00023 0.00082 2.04079 R44 3.25712 -0.00026 0.00111 -0.00085 0.00027 3.25739 R45 2.59113 0.00003 -0.00019 0.00061 0.00042 2.59155 R46 2.04522 0.00001 -0.00003 0.00002 -0.00001 2.04521 R47 2.04925 -0.00002 0.00003 -0.00011 -0.00008 2.04918 R48 2.62414 0.00005 -0.00014 -0.00003 -0.00017 2.62397 R49 3.33218 -0.00004 -0.00018 -0.00021 -0.00038 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0.00035 -0.00243 -0.00211 0.01706 D117 -0.00239 0.00006 -0.00161 0.00185 0.00025 -0.00214 D118 3.13518 -0.00012 -0.00364 -0.00208 -0.00571 3.12947 D119 -3.11015 0.00033 0.01082 0.00229 0.01305 -3.09710 D120 0.02742 0.00016 0.00879 -0.00165 0.00709 0.03452 D121 -0.02110 -0.00005 -0.00124 0.00357 0.00235 -0.01875 D122 3.13929 0.00009 0.00192 0.00247 0.00436 -3.13953 D123 0.01739 0.00001 0.00184 -0.00375 -0.00193 0.01546 D124 -3.12017 0.00018 0.00388 0.00019 0.00404 -3.11614 D125 3.13827 -0.00015 -0.00157 -0.00256 -0.00414 3.13414 D126 0.00071 0.00003 0.00047 0.00138 0.00183 0.00254 D127 3.09983 -0.00002 -0.00099 -0.00150 -0.00250 3.09733 D128 -0.02444 0.00001 -0.00013 -0.00008 -0.00022 -0.02465 D129 0.00474 -0.00005 -0.00045 0.00012 -0.00034 0.00441 D130 -3.11952 -0.00002 0.00041 0.00154 0.00195 -3.11758 D131 -3.09566 -0.00007 0.00066 0.00161 0.00227 -3.09339 D132 -0.00196 0.00004 0.00020 -0.00002 0.00018 -0.00178 D133 -0.00594 0.00003 0.00055 -0.00019 0.00036 -0.00558 D134 3.13644 0.00001 -0.00001 -0.00022 -0.00024 3.13621 D135 3.11781 0.00000 -0.00033 -0.00165 -0.00199 3.11582 D136 -0.02299 -0.00002 -0.00090 -0.00169 -0.00258 -0.02557 D137 0.00427 0.00000 -0.00038 0.00017 -0.00021 0.00407 D138 3.14014 -0.00002 -0.00073 -0.00012 -0.00085 3.13929 D139 -3.13811 0.00002 0.00018 0.00020 0.00039 -3.13772 D140 -0.00224 0.00000 -0.00017 -0.00009 -0.00025 -0.00250 D141 -0.00133 -0.00002 0.00010 -0.00009 0.00002 -0.00131 D142 -3.13776 0.00000 0.00042 0.00018 0.00059 -3.13717 Item Value Threshold Converged? Maximum Force 0.002513 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.424789 0.001800 NO RMS Displacement 0.059469 0.001200 NO Predicted change in Energy=-2.523328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652893 0.414620 -0.157630 2 6 0 -0.296419 0.625771 0.100078 3 6 0 0.413291 -0.595769 -0.061261 4 7 0 -1.802204 -0.939844 -0.458461 5 8 0 -0.439870 -2.829242 -0.630542 6 6 0 -2.999645 -1.747660 -0.692082 7 6 0 -3.482594 -2.539986 0.541996 8 1 0 -2.730163 -2.458169 -1.479127 9 1 0 -3.797760 -1.116025 -1.084461 10 6 0 -4.645813 -3.452013 0.125904 11 1 0 -5.508789 -2.864608 -0.214961 12 1 0 -4.978041 -4.067494 0.969323 13 1 0 -4.355941 -4.127970 -0.687186 14 6 0 -3.872083 -1.642400 1.722942 15 1 0 -2.642952 -3.175824 0.848793 16 1 0 -4.729280 -1.004347 1.475075 17 1 0 -3.046136 -0.991887 2.030308 18 1 0 -4.151351 -2.252607 2.589775 19 6 0 0.664179 1.659070 0.416257 20 7 0 1.932788 0.995450 0.367378 21 6 0 1.775794 -0.370743 0.095617 22 8 0 0.557791 2.846857 0.723046 23 6 0 3.108244 1.721794 0.857141 24 6 0 3.611840 2.833350 -0.090072 25 1 0 2.815482 2.192038 1.802820 26 1 0 3.893337 0.997801 1.081271 27 6 0 4.737588 3.613508 0.603998 28 1 0 4.405857 4.032777 1.561140 29 1 0 5.078733 4.444564 -0.023402 30 1 0 5.606259 2.970658 0.801166 31 6 0 4.056083 2.323835 -1.467019 32 1 0 2.764742 3.512514 -0.234715 33 1 0 4.988122 1.746653 -1.406496 34 1 0 4.245957 3.167025 -2.141117 35 1 0 3.292576 1.692051 -1.933850 36 6 0 2.855635 -1.328470 -0.002380 37 6 0 4.203470 -1.142367 -0.273853 38 16 0 2.523575 -3.044556 0.214825 39 6 0 4.181188 -3.447788 -0.032123 40 6 0 4.953084 -2.344425 -0.291877 41 1 0 4.637426 -0.178852 -0.496549 42 1 0 6.016837 -2.386957 -0.498022 43 6 0 -2.679844 1.431697 -0.151531 44 6 0 -2.480444 2.736343 0.279969 45 6 0 -3.621855 3.562520 0.137252 46 1 0 -1.524065 3.072117 0.668321 47 6 0 -4.694120 2.905142 -0.406711 48 1 0 -3.645680 4.606922 0.427784 49 16 0 -4.328229 1.252067 -0.750792 50 1 0 -5.682037 3.290282 -0.622446 51 6 0 -0.539561 -1.627308 -0.416188 52 1 0 4.493115 -4.483326 0.009019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2157072 0.1138535 0.0784870 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2965.1585278976 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.59D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001142 -0.000158 -0.000082 Ang= -0.13 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12832135 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090451 0.000010324 -0.000150593 2 6 0.000110207 -0.000169635 0.000277203 3 6 -0.000109906 -0.000147022 0.000411707 4 7 -0.000019914 0.000074695 -0.000161955 5 8 0.000017787 -0.000083596 0.000038080 6 6 -0.000003806 0.000003478 0.000055367 7 6 -0.000015666 -0.000010707 -0.000002157 8 1 0.000007120 0.000002040 0.000017152 9 1 0.000004120 -0.000038775 0.000029200 10 6 -0.000003288 -0.000006465 0.000016277 11 1 -0.000001909 -0.000000025 0.000003907 12 1 -0.000001007 0.000003885 0.000007221 13 1 0.000002419 0.000002985 0.000007004 14 6 0.000010771 0.000015427 0.000002530 15 1 0.000003016 -0.000003846 0.000005498 16 1 -0.000005655 0.000009817 -0.000010265 17 1 -0.000003419 0.000000911 0.000005019 18 1 -0.000005602 0.000008062 0.000002868 19 6 -0.000232581 0.000382185 -0.000071428 20 7 0.000295405 -0.000143959 -0.000289128 21 6 -0.000031944 0.000124279 -0.000244776 22 8 0.000113939 -0.000138914 -0.000013705 23 6 -0.000078229 0.000032700 0.000118939 24 6 -0.000104767 -0.000227625 0.000142399 25 1 -0.000003178 0.000018434 -0.000006980 26 1 -0.000028045 -0.000111893 0.000073862 27 6 0.000001998 0.000022842 -0.000010894 28 1 -0.000005452 -0.000001893 -0.000019905 29 1 0.000005391 0.000007892 -0.000004521 30 1 -0.000023747 -0.000008287 -0.000013856 31 6 -0.000131687 -0.000012160 -0.000083615 32 1 -0.000038136 0.000062472 -0.000039996 33 1 0.000085092 -0.000008127 0.000072038 34 1 0.000036994 -0.000020456 0.000016510 35 1 -0.000019018 -0.000000863 0.000018417 36 6 0.000029669 -0.000010044 0.000291419 37 6 -0.000025690 0.000038768 -0.000021253 38 16 0.000071122 0.000086794 -0.000237877 39 6 -0.000040817 -0.000235106 0.000217526 40 6 -0.000169732 0.000154412 -0.000098486 41 1 0.000077448 0.000226308 -0.000209716 42 1 -0.000004412 -0.000011059 -0.000020316 43 6 -0.000020006 0.000076998 0.000067609 44 6 0.000025777 -0.000074143 0.000089011 45 6 -0.000002779 0.000020254 -0.000035764 46 1 0.000007676 0.000004013 -0.000056266 47 6 0.000003155 0.000028349 0.000002790 48 1 -0.000005141 -0.000001072 0.000001666 49 16 0.000050768 -0.000008510 -0.000068269 50 1 0.000002022 -0.000002582 -0.000000064 51 6 0.000089934 0.000034684 -0.000166828 52 1 -0.000006745 0.000023760 0.000047391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411707 RMS 0.000100716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377532 RMS 0.000079782 Search for a local minimum. Step number 13 out of a maximum of 305 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 8 9 10 11 12 13 DE= -2.14D-04 DEPred=-2.52D-04 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 7.4444D-01 8.0435D-01 Trust test= 8.48D-01 RLast= 2.68D-01 DXMaxT set to 7.44D-01 ITU= 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00141 0.00230 0.00239 0.00295 0.00296 Eigenvalues --- 0.00320 0.00327 0.00852 0.01205 0.01261 Eigenvalues --- 0.01359 0.01409 0.01431 0.01508 0.01550 Eigenvalues --- 0.01562 0.01604 0.01663 0.01719 0.01801 Eigenvalues --- 0.01815 0.01928 0.02007 0.02019 0.02077 Eigenvalues --- 0.02098 0.02116 0.02147 0.02258 0.02263 Eigenvalues --- 0.02591 0.03275 0.03397 0.03483 0.03828 Eigenvalues --- 0.04260 0.04556 0.04585 0.05009 0.05014 Eigenvalues --- 0.05218 0.05338 0.05345 0.05372 0.05390 Eigenvalues --- 0.05400 0.05485 0.05490 0.05538 0.05541 Eigenvalues --- 0.06649 0.09735 0.09803 0.12489 0.13020 Eigenvalues --- 0.13810 0.15604 0.15991 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16013 0.16027 0.16047 0.16508 0.17170 Eigenvalues --- 0.17248 0.17407 0.18704 0.22031 0.22130 Eigenvalues --- 0.22886 0.23354 0.23765 0.24063 0.24583 Eigenvalues --- 0.24747 0.24862 0.24956 0.24966 0.24995 Eigenvalues --- 0.25060 0.25703 0.26866 0.27087 0.28167 Eigenvalues --- 0.28686 0.28916 0.28917 0.29079 0.29090 Eigenvalues --- 0.29800 0.30054 0.31948 0.32317 0.33890 Eigenvalues --- 0.33891 0.34034 0.34039 0.34045 0.34078 Eigenvalues --- 0.34079 0.34105 0.34106 0.34151 0.34164 Eigenvalues --- 0.34164 0.34189 0.34195 0.34332 0.34354 Eigenvalues --- 0.34761 0.34939 0.35329 0.35475 0.35493 Eigenvalues --- 0.35748 0.35749 0.35976 0.36300 0.36536 Eigenvalues --- 0.36969 0.37286 0.37748 0.38631 0.38864 Eigenvalues --- 0.39662 0.40732 0.41735 0.42445 0.44076 Eigenvalues --- 0.44262 0.45091 0.45195 0.45663 0.48907 Eigenvalues --- 0.49446 0.49628 0.90515 0.90781 1.10372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.59833599D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89827 0.37097 -0.22606 0.14034 -0.18352 Iteration 1 RMS(Cart)= 0.04179403 RMS(Int)= 0.00067415 Iteration 2 RMS(Cart)= 0.00097774 RMS(Int)= 0.00003515 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00003515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63955 -0.00017 -0.00052 -0.00054 -0.00105 2.63850 R2 2.63708 0.00003 0.00039 0.00033 0.00069 2.63777 R3 2.73137 -0.00001 -0.00011 0.00006 -0.00005 2.73132 R4 2.68705 -0.00002 0.00018 0.00002 0.00023 2.68729 R5 2.73222 -0.00002 0.00050 0.00024 0.00074 2.73296 R6 2.62642 -0.00005 -0.00110 -0.00117 -0.00228 2.62414 R7 2.73715 -0.00001 0.00056 0.00038 0.00095 2.73810 R8 2.76508 0.00001 -0.00001 -0.00007 -0.00008 2.76501 R9 2.71796 0.00011 0.00020 0.00046 0.00064 2.71861 R10 2.31484 0.00008 -0.00042 -0.00035 -0.00077 2.31407 R11 2.91776 0.00001 -0.00013 0.00006 -0.00008 2.91768 R12 2.06740 -0.00001 -0.00004 -0.00006 -0.00010 2.06730 R13 2.06137 -0.00003 0.00006 -0.00014 -0.00009 2.06128 R14 2.90182 0.00000 0.00003 -0.00001 0.00002 2.90184 R15 2.89813 0.00001 -0.00002 0.00006 0.00005 2.89817 R16 2.07303 0.00001 0.00003 0.00011 0.00014 2.07317 R17 2.07523 0.00000 0.00001 -0.00001 0.00000 2.07523 R18 2.07056 0.00000 0.00000 0.00001 0.00001 2.07057 R19 2.07187 0.00000 -0.00001 -0.00003 -0.00003 2.07183 R20 2.07297 0.00001 0.00004 0.00004 0.00008 2.07305 R21 2.06994 0.00000 -0.00002 -0.00002 -0.00004 2.06990 R22 2.07159 0.00000 0.00000 0.00001 0.00001 2.07160 R23 2.70709 -0.00003 -0.00005 0.00093 0.00089 2.70799 R24 2.32696 -0.00015 0.00006 -0.00040 -0.00034 2.32662 R25 2.64898 -0.00031 -0.00006 -0.00083 -0.00089 2.64809 R26 2.77033 -0.00027 0.00102 0.00006 0.00108 2.77140 R27 2.73384 -0.00023 -0.00005 -0.00007 -0.00012 2.73372 R28 2.91923 -0.00026 0.00037 -0.00110 -0.00074 2.91849 R29 2.07108 0.00000 0.00032 0.00012 0.00044 2.07153 R30 2.06212 0.00007 0.00037 0.00071 0.00108 2.06320 R31 2.90163 -0.00002 -0.00009 -0.00001 -0.00011 2.90152 R32 2.89871 -0.00002 0.00010 0.00006 0.00017 2.89888 R33 2.06989 0.00007 -0.00055 0.00000 -0.00054 2.06934 R34 2.07178 -0.00001 0.00002 -0.00005 -0.00002 2.07175 R35 2.07067 0.00001 0.00002 -0.00001 0.00002 2.07068 R36 2.07588 -0.00002 0.00003 -0.00004 -0.00001 2.07587 R37 2.07483 0.00008 0.00028 -0.00008 0.00021 2.07503 R38 2.07132 -0.00002 -0.00001 -0.00002 -0.00004 2.07128 R39 2.07011 0.00000 0.00005 0.00002 0.00007 2.07018 R40 2.62188 -0.00002 -0.00005 -0.00058 -0.00063 2.62126 R41 3.32849 -0.00009 -0.00343 -0.00244 -0.00587 3.32262 R42 2.67728 -0.00003 0.00022 0.00010 0.00032 2.67759 R43 2.04079 0.00028 -0.00003 0.00088 0.00085 2.04164 R44 3.25739 -0.00009 0.00075 -0.00067 0.00008 3.25746 R45 2.59155 0.00017 0.00007 0.00073 0.00080 2.59234 R46 2.04521 -0.00002 0.00004 -0.00011 -0.00007 2.04515 R47 2.04918 0.00000 -0.00002 -0.00005 -0.00007 2.04911 R48 2.62397 -0.00004 -0.00012 -0.00015 -0.00027 2.62370 R49 3.33179 -0.00003 -0.00020 -0.00025 -0.00045 3.33134 R50 2.67632 0.00001 0.00008 0.00010 0.00018 2.67650 R51 2.05122 -0.00001 -0.00003 -0.00011 -0.00014 2.05108 R52 2.58954 0.00000 0.00002 -0.00003 -0.00001 2.58953 R53 2.04907 0.00000 0.00000 0.00000 -0.00001 2.04906 R54 3.26487 0.00003 0.00010 0.00017 0.00027 3.26514 R55 2.04480 0.00000 0.00000 -0.00001 -0.00001 2.04479 A1 1.86545 0.00003 0.00038 0.00039 0.00081 1.86626 A2 2.19303 -0.00021 -0.00014 -0.00122 -0.00138 2.19164 A3 2.22419 0.00018 -0.00029 0.00082 0.00051 2.22469 A4 1.91125 0.00002 -0.00028 -0.00035 -0.00065 1.91060 A5 2.48750 -0.00016 0.00044 -0.00094 -0.00068 2.48682 A6 1.88300 0.00014 -0.00037 0.00091 0.00052 1.88352 A7 1.91495 -0.00016 -0.00035 -0.00107 -0.00147 1.91348 A8 1.88732 0.00005 0.00034 0.00056 0.00086 1.88818 A9 2.47814 0.00011 -0.00041 -0.00012 -0.00071 2.47743 A10 2.28874 -0.00001 -0.00061 -0.00014 -0.00080 2.28794 A11 1.94299 -0.00002 -0.00004 -0.00006 -0.00015 1.94284 A12 2.04793 0.00002 0.00017 -0.00031 -0.00020 2.04773 A13 1.99508 -0.00005 0.00041 -0.00066 -0.00025 1.99483 A14 1.84609 0.00000 -0.00032 -0.00009 -0.00041 1.84568 A15 1.91401 0.00004 0.00001 0.00075 0.00076 1.91477 A16 1.89523 0.00004 0.00015 0.00033 0.00048 1.89571 A17 1.93455 -0.00004 -0.00037 -0.00048 -0.00085 1.93370 A18 1.87287 0.00000 0.00012 0.00022 0.00034 1.87321 A19 1.90196 0.00004 -0.00017 0.00030 0.00012 1.90209 A20 1.97639 -0.00005 -0.00019 -0.00040 -0.00059 1.97580 A21 1.85621 0.00001 0.00016 0.00019 0.00035 1.85657 A22 1.94323 0.00000 -0.00003 -0.00006 -0.00009 1.94314 A23 1.88738 -0.00001 0.00005 -0.00005 0.00001 1.88739 A24 1.89469 0.00002 0.00020 0.00004 0.00024 1.89493 A25 1.94088 0.00000 -0.00004 -0.00006 -0.00011 1.94077 A26 1.93343 0.00000 0.00008 -0.00001 0.00006 1.93349 A27 1.94642 0.00000 -0.00007 -0.00004 -0.00010 1.94632 A28 1.87666 0.00000 0.00001 0.00000 0.00001 1.87667 A29 1.88321 0.00000 -0.00001 0.00005 0.00004 1.88325 A30 1.88042 0.00000 0.00004 0.00007 0.00011 1.88053 A31 1.94431 -0.00001 -0.00019 -0.00022 -0.00041 1.94390 A32 1.95213 0.00001 0.00012 0.00008 0.00019 1.95232 A33 1.92603 0.00001 0.00005 0.00018 0.00023 1.92626 A34 1.88304 0.00000 -0.00005 -0.00006 -0.00011 1.88293 A35 1.87903 0.00000 0.00006 0.00001 0.00008 1.87910 A36 1.87631 -0.00001 0.00002 0.00001 0.00003 1.87633 A37 1.82330 -0.00019 0.00037 -0.00086 -0.00040 1.82290 A38 2.32741 0.00021 -0.00093 0.00007 -0.00096 2.32645 A39 2.13160 -0.00002 0.00046 0.00065 0.00102 2.13262 A40 1.93791 0.00013 -0.00105 -0.00037 -0.00152 1.93639 A41 2.05912 -0.00006 0.00195 0.00056 0.00220 2.06131 A42 2.26198 -0.00008 -0.00496 -0.00235 -0.00753 2.25446 A43 1.86447 0.00008 0.00114 0.00141 0.00266 1.86713 A44 2.23561 0.00030 0.00021 0.00224 0.00241 2.23802 A45 2.18309 -0.00038 -0.00140 -0.00364 -0.00508 2.17801 A46 1.99660 -0.00025 -0.00044 0.00112 0.00066 1.99726 A47 1.86155 0.00007 0.00225 0.00029 0.00253 1.86408 A48 1.89312 0.00002 -0.00196 -0.00137 -0.00334 1.88978 A49 1.88329 0.00009 0.00116 0.00001 0.00115 1.88444 A50 1.94851 0.00012 -0.00173 0.00029 -0.00144 1.94707 A51 1.87510 -0.00005 0.00110 -0.00041 0.00071 1.87581 A52 1.90439 0.00006 0.00026 -0.00032 -0.00007 1.90432 A53 1.98867 -0.00011 -0.00120 0.00012 -0.00108 1.98759 A54 1.84940 0.00004 0.00091 0.00065 0.00156 1.85096 A55 1.94142 0.00002 -0.00052 0.00018 -0.00035 1.94107 A56 1.88773 -0.00003 0.00035 -0.00009 0.00026 1.88799 A57 1.88746 0.00003 0.00036 -0.00054 -0.00017 1.88729 A58 1.94669 -0.00001 0.00009 -0.00008 0.00001 1.94669 A59 1.93349 0.00002 0.00003 -0.00025 -0.00022 1.93327 A60 1.94288 -0.00003 -0.00005 0.00012 0.00007 1.94296 A61 1.87972 0.00000 -0.00021 0.00012 -0.00008 1.87964 A62 1.88218 0.00002 0.00007 -0.00001 0.00006 1.88224 A63 1.87592 0.00001 0.00005 0.00011 0.00017 1.87609 A64 1.95086 -0.00011 -0.00042 -0.00032 -0.00074 1.95012 A65 1.92485 0.00003 0.00042 0.00019 0.00062 1.92547 A66 1.95224 -0.00001 0.00023 -0.00047 -0.00025 1.95199 A67 1.86632 0.00001 -0.00089 -0.00016 -0.00105 1.86528 A68 1.88806 0.00006 0.00068 0.00049 0.00117 1.88923 A69 1.87791 0.00002 -0.00005 0.00030 0.00025 1.87816 A70 2.27782 -0.00026 -0.00311 0.00065 -0.00246 2.27535 A71 2.08970 0.00012 0.00162 -0.00185 -0.00023 2.08946 A72 1.91554 0.00013 0.00144 0.00117 0.00259 1.91813 A73 1.98524 -0.00016 -0.00067 -0.00140 -0.00207 1.98318 A74 2.15362 0.00007 -0.00235 0.00061 -0.00171 2.15191 A75 2.14332 0.00009 0.00294 0.00071 0.00368 2.14700 A76 1.59976 0.00001 -0.00040 0.00049 0.00009 1.59984 A77 1.96080 -0.00010 0.00017 -0.00115 -0.00100 1.95980 A78 2.08925 0.00004 -0.00028 0.00025 -0.00003 2.08922 A79 2.23291 0.00006 0.00007 0.00089 0.00096 2.23387 A80 1.96320 0.00011 -0.00063 0.00088 0.00024 1.96345 A81 2.15885 -0.00005 0.00091 0.00000 0.00092 2.15977 A82 2.16109 -0.00006 -0.00028 -0.00089 -0.00117 2.15992 A83 2.16571 -0.00009 0.00000 -0.00053 -0.00054 2.16517 A84 2.20328 0.00006 -0.00029 0.00019 -0.00012 2.20316 A85 1.91305 0.00003 0.00023 0.00014 0.00037 1.91342 A86 1.98347 0.00000 -0.00012 -0.00002 -0.00014 1.98332 A87 2.12746 0.00000 -0.00004 -0.00011 -0.00016 2.12730 A88 2.17208 0.00001 0.00015 0.00009 0.00023 2.17231 A89 1.97229 -0.00001 -0.00004 -0.00007 -0.00010 1.97219 A90 2.15626 0.00001 0.00005 0.00010 0.00015 2.15641 A91 2.15463 0.00000 -0.00001 -0.00004 -0.00005 2.15459 A92 1.95233 0.00000 0.00004 0.00000 0.00004 1.95237 A93 2.24312 0.00000 -0.00006 -0.00002 -0.00009 2.24303 A94 2.08772 0.00000 0.00002 0.00003 0.00005 2.08777 A95 1.60363 -0.00002 -0.00011 -0.00005 -0.00017 1.60346 A96 1.81761 -0.00008 -0.00041 -0.00057 -0.00093 1.81668 A97 2.32970 0.00002 -0.00013 0.00004 -0.00011 2.32959 A98 2.13565 0.00006 0.00050 0.00051 0.00098 2.13663 D1 0.01701 0.00005 -0.00008 0.00245 0.00236 0.01937 D2 3.08962 0.00000 -0.00819 -0.00670 -0.01490 3.07472 D3 -3.09187 0.00003 0.00154 0.00273 0.00426 -3.08760 D4 -0.01925 -0.00002 -0.00657 -0.00643 -0.01300 -0.03225 D5 3.03504 -0.00007 -0.00545 -0.00971 -0.01515 3.01989 D6 -0.01205 -0.00004 0.00195 -0.00288 -0.00093 -0.01298 D7 -0.14003 -0.00006 -0.00710 -0.01004 -0.01714 -0.15717 D8 3.09606 -0.00003 0.00029 -0.00321 -0.00292 3.09314 D9 -0.14940 -0.00001 -0.00958 -0.00622 -0.01580 -0.16520 D10 2.93534 -0.00005 -0.01128 -0.01136 -0.02264 2.91271 D11 3.03163 -0.00003 -0.00764 -0.00587 -0.01350 3.01812 D12 -0.16682 -0.00007 -0.00933 -0.01101 -0.02034 -0.18716 D13 3.06417 -0.00010 -0.00803 -0.00817 -0.01621 3.04796 D14 -0.01576 -0.00003 -0.00178 -0.00117 -0.00293 -0.01869 D15 -0.03334 -0.00006 -0.00286 -0.00226 -0.00514 -0.03848 D16 -3.11328 0.00001 0.00339 0.00475 0.00815 -3.10513 D17 -3.02907 0.00003 0.01217 0.00925 0.02143 -3.00764 D18 0.15846 0.00010 0.01679 0.01266 0.02946 0.18793 D19 0.04420 -0.00002 0.00413 0.00015 0.00430 0.04850 D20 -3.05145 0.00005 0.00875 0.00356 0.01233 -3.03912 D21 0.00757 0.00010 0.00033 0.00343 0.00378 0.01135 D22 -3.12775 0.00011 0.00237 0.00286 0.00527 -3.12248 D23 3.05393 -0.00001 -0.00930 -0.00738 -0.01666 3.03727 D24 -0.08139 0.00000 -0.00726 -0.00795 -0.01516 -0.09655 D25 0.00796 0.00001 0.00281 -0.00056 0.00224 0.01019 D26 -3.11027 0.00001 0.00420 0.00074 0.00493 -3.10534 D27 -3.03931 0.00013 0.01236 0.01020 0.02257 -3.01674 D28 0.12565 0.00013 0.01375 0.01150 0.02526 0.15092 D29 -1.70000 0.00007 0.00893 0.00844 0.01737 -1.68262 D30 2.49908 0.00004 0.00873 0.00847 0.01720 2.51627 D31 0.48464 0.00002 0.00875 0.00791 0.01665 0.50129 D32 1.34248 0.00003 0.00116 0.00129 0.00246 1.34494 D33 -0.74163 0.00001 0.00096 0.00132 0.00228 -0.73935 D34 -2.75607 -0.00002 0.00098 0.00076 0.00174 -2.75433 D35 0.00248 0.00002 -0.00296 0.00213 -0.00083 0.00165 D36 3.12400 0.00002 -0.00416 0.00101 -0.00316 3.12083 D37 -3.05903 0.00005 0.00333 0.00791 0.01126 -3.04776 D38 0.06249 0.00005 0.00213 0.00679 0.00893 0.07142 D39 -3.03835 -0.00001 0.00071 0.00050 0.00121 -3.03714 D40 1.07190 0.00000 0.00102 0.00064 0.00165 1.07355 D41 -1.00751 0.00000 0.00077 0.00069 0.00147 -1.00604 D42 -0.98209 0.00000 0.00067 0.00021 0.00087 -0.98122 D43 3.12816 0.00000 0.00097 0.00035 0.00131 3.12947 D44 1.04875 0.00000 0.00073 0.00040 0.00113 1.04988 D45 1.07109 0.00000 0.00069 0.00039 0.00108 1.07217 D46 -1.10185 0.00001 0.00099 0.00053 0.00152 -1.10033 D47 3.10193 0.00001 0.00075 0.00059 0.00134 3.10326 D48 -1.10702 0.00002 0.00005 0.00018 0.00023 -1.10680 D49 3.09024 0.00002 0.00001 0.00023 0.00024 3.09048 D50 0.99591 0.00002 -0.00004 0.00018 0.00013 0.99605 D51 1.08529 -0.00002 -0.00034 -0.00017 -0.00050 1.08479 D52 -1.00064 -0.00001 -0.00037 -0.00011 -0.00049 -1.00112 D53 -3.09496 -0.00001 -0.00043 -0.00017 -0.00060 -3.09556 D54 -3.11783 0.00000 -0.00008 -0.00018 -0.00026 -3.11809 D55 1.07943 0.00000 -0.00011 -0.00013 -0.00024 1.07919 D56 -1.01490 0.00000 -0.00017 -0.00018 -0.00035 -1.01525 D57 1.11232 0.00000 -0.00171 -0.00189 -0.00359 1.10873 D58 -0.99670 0.00001 -0.00159 -0.00171 -0.00330 -1.00000 D59 -3.08462 0.00000 -0.00172 -0.00189 -0.00361 -3.08823 D60 -1.03803 -0.00001 -0.00132 -0.00193 -0.00325 -1.04128 D61 3.13613 -0.00001 -0.00120 -0.00176 -0.00296 3.13317 D62 1.04821 -0.00001 -0.00133 -0.00194 -0.00327 1.04494 D63 -3.11373 0.00000 -0.00149 -0.00186 -0.00335 -3.11709 D64 1.06042 0.00000 -0.00137 -0.00169 -0.00306 1.05736 D65 -1.02749 -0.00001 -0.00150 -0.00187 -0.00337 -1.03086 D66 -0.04105 0.00008 -0.00405 0.00203 -0.00203 -0.04308 D67 -2.97072 0.00015 0.01491 0.01168 0.02673 -2.94399 D68 3.06110 0.00004 -0.00804 -0.00091 -0.00900 3.05210 D69 0.13142 0.00010 0.01092 0.00874 0.01976 0.15119 D70 0.02174 -0.00011 0.00241 -0.00340 -0.00100 0.02073 D71 -3.12589 -0.00012 0.00043 -0.00282 -0.00240 -3.12829 D72 2.91985 -0.00018 -0.01830 -0.01398 -0.03217 2.88768 D73 -0.22777 -0.00019 -0.02028 -0.01340 -0.03357 -0.26134 D74 -1.29696 -0.00010 0.01910 -0.00314 0.01597 -1.28099 D75 0.78372 -0.00009 0.02179 -0.00226 0.01955 0.80328 D76 2.79865 -0.00010 0.02327 -0.00325 0.02003 2.81868 D77 2.10227 -0.00005 0.04138 0.00821 0.04957 2.15184 D78 -2.10023 -0.00004 0.04407 0.00909 0.05315 -2.04708 D79 -0.08531 -0.00005 0.04555 0.00809 0.05363 -0.03168 D80 2.74204 -0.00020 -0.04172 -0.01632 -0.05805 2.68399 D81 -0.38038 -0.00009 -0.03767 -0.01364 -0.05131 -0.43170 D82 -0.39222 -0.00020 -0.03933 -0.01702 -0.05634 -0.44856 D83 2.76855 -0.00009 -0.03528 -0.01433 -0.04961 2.71894 D84 3.03221 0.00002 -0.00297 -0.00056 -0.00353 3.02867 D85 -1.06966 0.00001 -0.00436 -0.00048 -0.00484 -1.07450 D86 1.00337 0.00000 -0.00398 -0.00064 -0.00463 0.99874 D87 0.96380 0.00002 -0.00631 -0.00162 -0.00793 0.95587 D88 -3.13807 0.00001 -0.00769 -0.00155 -0.00924 3.13588 D89 -1.06504 0.00001 -0.00731 -0.00170 -0.00903 -1.07406 D90 -1.09283 -0.00005 -0.00738 -0.00130 -0.00867 -1.10151 D91 1.08849 -0.00006 -0.00877 -0.00122 -0.00998 1.07850 D92 -3.12167 -0.00006 -0.00839 -0.00138 -0.00977 -3.13144 D93 -0.99443 -0.00005 -0.00211 0.00049 -0.00163 -0.99606 D94 -3.08810 -0.00005 -0.00194 0.00056 -0.00138 -3.08947 D95 1.10874 -0.00005 -0.00200 0.00051 -0.00149 1.10725 D96 3.08014 0.00004 -0.00036 0.00044 0.00008 3.08022 D97 0.98648 0.00003 -0.00019 0.00051 0.00032 0.98680 D98 -1.09987 0.00003 -0.00025 0.00046 0.00021 -1.09966 D99 1.00978 0.00001 -0.00072 0.00105 0.00032 1.01010 D100 -1.08388 0.00001 -0.00055 0.00112 0.00057 -1.08331 D101 3.11295 0.00001 -0.00061 0.00106 0.00046 3.11341 D102 -1.22725 -0.00001 -0.00321 -0.00105 -0.00426 -1.23151 D103 2.98217 0.00002 -0.00210 -0.00078 -0.00288 2.97929 D104 0.89295 -0.00002 -0.00247 -0.00097 -0.00344 0.88950 D105 0.93420 0.00000 -0.00422 -0.00124 -0.00546 0.92874 D106 -1.13957 0.00003 -0.00311 -0.00097 -0.00407 -1.14364 D107 3.05440 0.00000 -0.00348 -0.00116 -0.00464 3.04975 D108 3.00472 -0.00001 -0.00387 -0.00158 -0.00544 2.99928 D109 0.93095 0.00002 -0.00276 -0.00130 -0.00406 0.92689 D110 -1.15827 -0.00002 -0.00313 -0.00150 -0.00463 -1.16290 D111 -3.13557 0.00001 0.00078 0.00215 0.00294 -3.13263 D112 -0.04092 -0.00004 0.00041 0.00039 0.00079 -0.04013 D113 -0.01167 -0.00009 -0.00294 -0.00035 -0.00330 -0.01496 D114 3.08298 -0.00014 -0.00331 -0.00211 -0.00544 3.07753 D115 -3.14003 0.00004 0.00104 -0.00160 -0.00057 -3.14059 D116 0.01706 0.00013 0.00437 0.00056 0.00494 0.02200 D117 -0.00214 -0.00002 -0.00064 -0.00012 -0.00076 -0.00290 D118 3.12947 0.00000 0.00038 -0.00120 -0.00083 3.12864 D119 -3.09710 0.00003 -0.00008 0.00164 0.00154 -3.09555 D120 0.03452 0.00005 0.00094 0.00055 0.00147 0.03599 D121 -0.01875 -0.00014 -0.00485 -0.00061 -0.00546 -0.02421 D122 -3.13953 -0.00005 -0.00205 -0.00005 -0.00211 3.14154 D123 0.01546 0.00012 0.00404 0.00053 0.00456 0.02002 D124 -3.11614 0.00010 0.00302 0.00161 0.00462 -3.11152 D125 3.13414 0.00002 0.00096 -0.00010 0.00086 3.13499 D126 0.00254 0.00000 -0.00006 0.00098 0.00091 0.00345 D127 3.09733 -0.00003 -0.00138 -0.00314 -0.00452 3.09281 D128 -0.02465 0.00000 -0.00042 -0.00085 -0.00127 -0.02592 D129 0.00441 0.00001 0.00009 0.00126 0.00135 0.00575 D130 -3.11758 0.00004 0.00105 0.00355 0.00460 -3.11298 D131 -3.09339 0.00003 0.00148 0.00331 0.00479 -3.08860 D132 -0.00178 -0.00001 -0.00002 -0.00123 -0.00125 -0.00302 D133 -0.00558 0.00000 -0.00014 -0.00060 -0.00074 -0.00632 D134 3.13621 0.00000 -0.00018 -0.00039 -0.00057 3.13564 D135 3.11582 -0.00003 -0.00113 -0.00296 -0.00410 3.11173 D136 -0.02557 -0.00003 -0.00117 -0.00275 -0.00392 -0.02950 D137 0.00407 -0.00001 0.00013 -0.00037 -0.00025 0.00382 D138 3.13929 0.00000 -0.00023 0.00004 -0.00020 3.13909 D139 -3.13772 -0.00001 0.00017 -0.00059 -0.00042 -3.13814 D140 -0.00250 0.00000 -0.00019 -0.00017 -0.00037 -0.00287 D141 -0.00131 0.00001 -0.00006 0.00092 0.00086 -0.00045 D142 -3.13717 0.00000 0.00026 0.00055 0.00081 -3.13636 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.290340 0.001800 NO RMS Displacement 0.041967 0.001200 NO Predicted change in Energy=-4.694942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655027 0.405419 -0.157896 2 6 0 -0.299561 0.614221 0.103996 3 6 0 0.408566 -0.608075 -0.059638 4 7 0 -1.806603 -0.948738 -0.460674 5 8 0 -0.446578 -2.840877 -0.628770 6 6 0 -3.006569 -1.756169 -0.682093 7 6 0 -3.488160 -2.532873 0.562354 8 1 0 -2.740422 -2.476026 -1.461667 9 1 0 -3.804768 -1.127628 -1.079113 10 6 0 -4.653541 -3.448208 0.159759 11 1 0 -5.516263 -2.863644 -0.186590 12 1 0 -4.985071 -4.052811 1.011286 13 1 0 -4.366194 -4.134409 -0.645584 14 6 0 -3.874367 -1.619820 1.732503 15 1 0 -2.648882 -3.166184 0.875575 16 1 0 -4.728948 -0.981434 1.476406 17 1 0 -3.046112 -0.968791 2.032402 18 1 0 -4.156422 -2.218408 2.606511 19 6 0 0.663355 1.648587 0.411304 20 7 0 1.932238 0.985576 0.349219 21 6 0 1.771178 -0.380325 0.080811 22 8 0 0.557437 2.833972 0.726714 23 6 0 3.109143 1.697038 0.858653 24 6 0 3.604061 2.844773 -0.048502 25 1 0 2.824694 2.128650 1.825330 26 1 0 3.897366 0.965069 1.045604 27 6 0 4.728387 3.604339 0.670154 28 1 0 4.397421 3.987938 1.642389 29 1 0 5.064267 4.458673 0.071839 30 1 0 5.600217 2.958556 0.842158 31 6 0 4.047388 2.386477 -1.443723 32 1 0 2.754074 3.524882 -0.167259 33 1 0 4.984952 1.816169 -1.405534 34 1 0 4.228455 3.253426 -2.089477 35 1 0 3.287226 1.764659 -1.929107 36 6 0 2.854101 -1.333093 -0.029789 37 6 0 4.184020 -1.145374 -0.376412 38 16 0 2.547984 -3.038872 0.266976 39 6 0 4.196047 -3.439739 -0.040586 40 6 0 4.943215 -2.341716 -0.384019 41 1 0 4.593225 -0.186712 -0.660597 42 1 0 5.995429 -2.385763 -0.642280 43 6 0 -2.678722 1.425756 -0.155648 44 6 0 -2.480658 2.724834 0.292486 45 6 0 -3.615231 3.558288 0.137168 46 1 0 -1.528966 3.052316 0.698810 47 6 0 -4.680187 2.911989 -0.433749 48 1 0 -3.639537 4.599733 0.438076 49 16 0 -4.315676 1.260775 -0.788788 50 1 0 -5.662043 3.304311 -0.663717 51 6 0 -0.545082 -1.638859 -0.416671 52 1 0 4.518925 -4.470461 0.027386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2152378 0.1138170 0.0785498 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2964.4320902451 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.66D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000760 -0.000055 -0.000133 Ang= -0.09 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12833073 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029780 -0.000083387 -0.000086537 2 6 0.000063040 -0.000039987 0.000133687 3 6 0.000113510 -0.000211961 0.000179870 4 7 -0.000052343 0.000148392 -0.000103990 5 8 0.000020448 -0.000075180 -0.000016448 6 6 -0.000059724 0.000017358 0.000122922 7 6 -0.000036289 -0.000024455 -0.000009554 8 1 0.000019378 0.000019642 0.000021433 9 1 -0.000064421 0.000118474 0.000010400 10 6 0.000001981 -0.000009834 0.000020268 11 1 -0.000001590 -0.000000109 0.000004847 12 1 -0.000001940 0.000004226 0.000004901 13 1 0.000005877 0.000008479 0.000001431 14 6 0.000021391 0.000010473 -0.000004659 15 1 -0.000002124 -0.000008586 0.000006466 16 1 -0.000009770 0.000013255 -0.000001523 17 1 -0.000015796 -0.000005552 0.000006507 18 1 -0.000003471 0.000006673 0.000000314 19 6 -0.000123341 0.000053201 0.000310730 20 7 0.000034126 0.000387000 -0.000324965 21 6 0.000074604 0.000135496 -0.000003651 22 8 0.000047810 -0.000030192 -0.000112493 23 6 0.000096278 -0.000175356 -0.000042572 24 6 0.000063680 -0.000126992 -0.000167096 25 1 -0.000007768 0.000071806 0.000025144 26 1 0.000023609 -0.000016497 -0.000036422 27 6 0.000064296 0.000004134 -0.000024043 28 1 -0.000024033 0.000003511 -0.000009252 29 1 0.000002102 -0.000008648 -0.000006384 30 1 -0.000043795 -0.000011667 0.000001858 31 6 -0.000022836 -0.000040856 0.000052977 32 1 -0.000060950 0.000045100 0.000024566 33 1 0.000071936 -0.000189634 0.000184550 34 1 -0.000036029 -0.000008838 -0.000009379 35 1 -0.000027053 0.000056742 -0.000048906 36 6 0.000076451 0.000112620 -0.000221698 37 6 -0.000356350 0.000085390 0.000213880 38 16 0.000126436 -0.000259739 0.000296985 39 6 -0.000017071 -0.000243702 -0.000261798 40 6 -0.000168471 -0.000173213 0.000076892 41 1 0.000004547 0.000398889 0.000016997 42 1 0.000042728 0.000044071 0.000051544 43 6 -0.000037356 0.000138937 -0.000077235 44 6 -0.000011959 -0.000035662 0.000073206 45 6 0.000004289 -0.000002276 -0.000033733 46 1 -0.000057475 0.000028823 -0.000008063 47 6 0.000001317 -0.000004766 -0.000011862 48 1 -0.000003959 -0.000002911 0.000002405 49 16 0.000060374 -0.000221801 -0.000007045 50 1 -0.000003340 -0.000009095 -0.000000087 51 6 0.000107696 0.000058234 -0.000200958 52 1 0.000071570 0.000049965 -0.000014432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398889 RMS 0.000106129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843087 RMS 0.000153660 Search for a local minimum. Step number 14 out of a maximum of 305 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 10 11 12 13 14 DE= -9.38D-06 DEPred=-4.69D-05 R= 2.00D-01 Trust test= 2.00D-01 RLast= 1.80D-01 DXMaxT set to 7.44D-01 ITU= 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00207 0.00230 0.00284 0.00295 0.00297 Eigenvalues --- 0.00324 0.00345 0.00847 0.01167 0.01284 Eigenvalues --- 0.01352 0.01411 0.01425 0.01508 0.01551 Eigenvalues --- 0.01561 0.01611 0.01665 0.01716 0.01805 Eigenvalues --- 0.01819 0.01974 0.02011 0.02020 0.02077 Eigenvalues --- 0.02102 0.02117 0.02139 0.02258 0.02263 Eigenvalues --- 0.02608 0.03285 0.03413 0.03487 0.03893 Eigenvalues --- 0.04376 0.04560 0.04574 0.05009 0.05012 Eigenvalues --- 0.05228 0.05337 0.05346 0.05373 0.05391 Eigenvalues --- 0.05401 0.05486 0.05490 0.05538 0.05544 Eigenvalues --- 0.06432 0.09737 0.09838 0.12495 0.13029 Eigenvalues --- 0.14215 0.15744 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16016 0.16025 0.16097 0.16504 0.17190 Eigenvalues --- 0.17258 0.17494 0.18713 0.22042 0.22130 Eigenvalues --- 0.22872 0.23424 0.23752 0.24111 0.24516 Eigenvalues --- 0.24682 0.24786 0.24936 0.24965 0.24985 Eigenvalues --- 0.25139 0.25676 0.26179 0.27226 0.28174 Eigenvalues --- 0.28685 0.28916 0.28917 0.29070 0.29091 Eigenvalues --- 0.29530 0.30818 0.31948 0.32395 0.33890 Eigenvalues --- 0.33891 0.34036 0.34039 0.34048 0.34078 Eigenvalues --- 0.34079 0.34105 0.34106 0.34164 0.34165 Eigenvalues --- 0.34166 0.34190 0.34195 0.34332 0.34360 Eigenvalues --- 0.34792 0.34866 0.35328 0.35475 0.35504 Eigenvalues --- 0.35664 0.35749 0.35835 0.36133 0.36539 Eigenvalues --- 0.36799 0.37267 0.37693 0.38741 0.38864 Eigenvalues --- 0.39647 0.40641 0.41734 0.42442 0.44110 Eigenvalues --- 0.44314 0.44734 0.45189 0.45812 0.48885 Eigenvalues --- 0.49468 0.50008 0.90528 0.90789 1.06226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.14968057D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67143 0.31831 -0.07336 0.09782 -0.01420 Iteration 1 RMS(Cart)= 0.01822057 RMS(Int)= 0.00012485 Iteration 2 RMS(Cart)= 0.00017966 RMS(Int)= 0.00001536 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63850 0.00013 0.00041 -0.00006 0.00036 2.63886 R2 2.63777 -0.00025 -0.00025 -0.00030 -0.00054 2.63723 R3 2.73132 -0.00004 0.00001 -0.00009 -0.00008 2.73124 R4 2.68729 0.00019 -0.00015 0.00028 0.00013 2.68742 R5 2.73296 0.00022 -0.00032 0.00022 -0.00010 2.73287 R6 2.62414 -0.00020 0.00092 -0.00031 0.00061 2.62475 R7 2.73810 0.00002 -0.00046 0.00020 -0.00026 2.73784 R8 2.76501 0.00002 0.00003 0.00000 0.00003 2.76503 R9 2.71861 0.00008 -0.00026 0.00016 -0.00009 2.71852 R10 2.31407 0.00008 0.00034 -0.00005 0.00029 2.31436 R11 2.91768 0.00002 0.00004 -0.00004 -0.00001 2.91768 R12 2.06730 -0.00002 0.00004 -0.00005 -0.00001 2.06729 R13 2.06128 0.00011 0.00002 0.00016 0.00018 2.06147 R14 2.90184 -0.00001 -0.00001 -0.00001 -0.00002 2.90182 R15 2.89817 0.00000 -0.00002 0.00002 0.00000 2.89817 R16 2.07317 0.00001 -0.00006 0.00005 -0.00001 2.07317 R17 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 R18 2.07057 0.00000 0.00000 0.00000 0.00000 2.07057 R19 2.07183 0.00000 0.00001 -0.00001 0.00000 2.07183 R20 2.07305 0.00001 -0.00003 0.00007 0.00004 2.07309 R21 2.06990 -0.00002 0.00002 -0.00004 -0.00002 2.06989 R22 2.07160 0.00000 0.00000 0.00000 -0.00001 2.07159 R23 2.70799 0.00009 -0.00016 0.00038 0.00021 2.70820 R24 2.32662 -0.00006 0.00012 -0.00022 -0.00011 2.32651 R25 2.64809 -0.00021 0.00022 -0.00031 -0.00010 2.64799 R26 2.77140 -0.00012 -0.00042 -0.00016 -0.00058 2.77082 R27 2.73372 -0.00018 -0.00001 0.00005 0.00004 2.73376 R28 2.91849 -0.00022 0.00025 -0.00031 -0.00006 2.91843 R29 2.07153 0.00006 -0.00023 0.00005 -0.00019 2.07134 R30 2.06320 0.00002 -0.00042 0.00025 -0.00016 2.06304 R31 2.90152 -0.00002 0.00003 -0.00002 0.00001 2.90154 R32 2.89888 -0.00012 -0.00006 -0.00017 -0.00023 2.89864 R33 2.06934 0.00007 0.00023 0.00017 0.00040 2.06974 R34 2.07175 0.00000 0.00001 -0.00001 -0.00001 2.07174 R35 2.07068 -0.00001 -0.00001 -0.00001 -0.00002 2.07066 R36 2.07587 -0.00003 0.00000 -0.00006 -0.00006 2.07581 R37 2.07503 0.00017 -0.00009 0.00012 0.00003 2.07507 R38 2.07128 -0.00001 0.00002 -0.00003 -0.00001 2.07127 R39 2.07018 0.00000 -0.00004 -0.00002 -0.00006 2.07012 R40 2.62126 -0.00044 0.00032 -0.00025 0.00007 2.62132 R41 3.32262 0.00035 0.00225 -0.00089 0.00136 3.32398 R42 2.67759 0.00014 -0.00018 0.00004 -0.00014 2.67745 R43 2.04164 0.00035 -0.00032 0.00026 -0.00006 2.04159 R44 3.25746 0.00007 -0.00005 0.00006 0.00001 3.25747 R45 2.59234 0.00001 -0.00028 0.00020 -0.00008 2.59227 R46 2.04515 -0.00003 0.00003 -0.00006 -0.00004 2.04511 R47 2.04911 0.00003 0.00002 0.00004 0.00007 2.04917 R48 2.62370 -0.00003 0.00011 -0.00010 0.00001 2.62370 R49 3.33134 -0.00006 0.00018 -0.00025 -0.00007 3.33127 R50 2.67650 0.00001 -0.00007 0.00008 0.00000 2.67650 R51 2.05108 -0.00004 0.00005 -0.00012 -0.00007 2.05101 R52 2.58953 0.00003 0.00000 0.00004 0.00004 2.58957 R53 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R54 3.26514 0.00000 -0.00011 0.00008 -0.00002 3.26512 R55 2.04479 0.00000 0.00000 -0.00001 0.00000 2.04478 A1 1.86626 0.00010 -0.00034 0.00032 -0.00003 1.86623 A2 2.19164 0.00065 0.00045 0.00146 0.00192 2.19356 A3 2.22469 -0.00074 -0.00008 -0.00181 -0.00189 2.22281 A4 1.91060 -0.00017 0.00024 -0.00035 -0.00011 1.91049 A5 2.48682 0.00013 0.00023 -0.00006 0.00021 2.48704 A6 1.88352 0.00004 -0.00016 0.00014 -0.00001 1.88351 A7 1.91348 -0.00013 0.00060 -0.00030 0.00032 1.91380 A8 1.88818 0.00007 -0.00029 0.00022 -0.00006 1.88813 A9 2.47743 0.00006 0.00022 -0.00033 -0.00006 2.47737 A10 2.28794 -0.00037 0.00036 -0.00122 -0.00084 2.28710 A11 1.94284 0.00009 0.00005 0.00007 0.00014 1.94298 A12 2.04773 0.00028 0.00007 0.00078 0.00087 2.04860 A13 1.99483 0.00012 0.00006 0.00000 0.00005 1.99488 A14 1.84568 -0.00004 0.00019 0.00009 0.00028 1.84596 A15 1.91477 -0.00007 -0.00030 -0.00023 -0.00053 1.91424 A16 1.89571 -0.00002 -0.00019 0.00040 0.00021 1.89592 A17 1.93370 -0.00003 0.00035 -0.00056 -0.00021 1.93349 A18 1.87321 0.00004 -0.00013 0.00038 0.00025 1.87346 A19 1.90209 0.00001 -0.00003 0.00006 0.00003 1.90211 A20 1.97580 -0.00001 0.00024 -0.00038 -0.00015 1.97565 A21 1.85657 0.00000 -0.00015 0.00022 0.00007 1.85664 A22 1.94314 0.00000 0.00004 -0.00004 -0.00001 1.94313 A23 1.88739 -0.00001 -0.00001 -0.00001 -0.00002 1.88737 A24 1.89493 0.00001 -0.00011 0.00019 0.00008 1.89501 A25 1.94077 0.00000 0.00005 -0.00003 0.00002 1.94080 A26 1.93349 0.00000 -0.00003 0.00002 -0.00001 1.93347 A27 1.94632 -0.00001 0.00004 -0.00007 -0.00003 1.94629 A28 1.87667 0.00000 -0.00001 0.00000 -0.00001 1.87667 A29 1.88325 0.00000 -0.00001 0.00001 0.00000 1.88325 A30 1.88053 0.00001 -0.00004 0.00007 0.00003 1.88056 A31 1.94390 0.00000 0.00017 -0.00012 0.00005 1.94395 A32 1.95232 0.00001 -0.00008 0.00007 -0.00002 1.95230 A33 1.92626 0.00000 -0.00008 0.00008 0.00000 1.92625 A34 1.88293 -0.00001 0.00004 -0.00004 0.00000 1.88294 A35 1.87910 0.00000 -0.00004 0.00000 -0.00003 1.87907 A36 1.87633 -0.00001 -0.00001 0.00000 -0.00001 1.87632 A37 1.82290 -0.00015 0.00010 -0.00022 -0.00016 1.82273 A38 2.32645 0.00012 0.00039 0.00058 0.00099 2.32745 A39 2.13262 0.00004 -0.00036 -0.00030 -0.00064 2.13198 A40 1.93639 0.00004 0.00062 -0.00012 0.00056 1.93695 A41 2.06131 0.00061 -0.00089 -0.00034 -0.00108 2.06023 A42 2.25446 -0.00066 0.00332 -0.00059 0.00285 2.25730 A43 1.86713 0.00021 -0.00104 0.00046 -0.00063 1.86651 A44 2.23802 0.00042 -0.00110 0.00014 -0.00094 2.23708 A45 2.17801 -0.00063 0.00215 -0.00062 0.00155 2.17956 A46 1.99726 -0.00003 -0.00004 0.00002 -0.00002 1.99724 A47 1.86408 0.00001 -0.00124 -0.00044 -0.00168 1.86239 A48 1.88978 0.00004 0.00139 0.00014 0.00153 1.89130 A49 1.88444 0.00019 -0.00023 0.00008 -0.00015 1.88429 A50 1.94707 -0.00022 0.00038 0.00012 0.00049 1.94756 A51 1.87581 0.00002 -0.00038 0.00007 -0.00031 1.87549 A52 1.90432 0.00008 -0.00002 -0.00027 -0.00029 1.90402 A53 1.98759 -0.00030 0.00027 -0.00033 -0.00007 1.98752 A54 1.85096 0.00011 -0.00041 0.00068 0.00026 1.85123 A55 1.94107 0.00009 0.00010 -0.00019 -0.00009 1.94098 A56 1.88799 -0.00007 -0.00013 -0.00007 -0.00020 1.88779 A57 1.88729 0.00010 0.00015 0.00025 0.00040 1.88769 A58 1.94669 -0.00003 0.00000 -0.00018 -0.00018 1.94652 A59 1.93327 0.00001 0.00008 0.00007 0.00016 1.93343 A60 1.94296 -0.00004 -0.00006 -0.00011 -0.00017 1.94279 A61 1.87964 0.00001 0.00005 0.00009 0.00014 1.87978 A62 1.88224 0.00002 -0.00001 -0.00001 -0.00002 1.88222 A63 1.87609 0.00002 -0.00006 0.00015 0.00008 1.87617 A64 1.95012 -0.00023 0.00020 -0.00089 -0.00069 1.94943 A65 1.92547 0.00004 -0.00018 0.00015 -0.00003 1.92544 A66 1.95199 0.00004 0.00008 0.00019 0.00027 1.95226 A67 1.86528 0.00013 0.00053 0.00021 0.00074 1.86602 A68 1.88923 0.00006 -0.00052 0.00042 -0.00010 1.88913 A69 1.87816 -0.00004 -0.00011 -0.00005 -0.00015 1.87801 A70 2.27535 -0.00084 0.00098 -0.00150 -0.00052 2.27484 A71 2.08946 0.00076 0.00005 0.00105 0.00110 2.09056 A72 1.91813 0.00008 -0.00098 0.00040 -0.00057 1.91756 A73 1.98318 -0.00004 0.00078 -0.00045 0.00034 1.98352 A74 2.15191 -0.00015 0.00080 -0.00047 0.00033 2.15224 A75 2.14700 0.00019 -0.00154 0.00097 -0.00057 2.14642 A76 1.59984 -0.00005 -0.00005 0.00013 0.00009 1.59993 A77 1.95980 -0.00011 0.00042 -0.00050 -0.00006 1.95973 A78 2.08922 0.00014 -0.00008 0.00024 0.00017 2.08939 A79 2.23387 -0.00003 -0.00030 0.00023 -0.00007 2.23380 A80 1.96345 0.00013 -0.00010 0.00032 0.00022 1.96367 A81 2.15977 -0.00010 -0.00034 0.00005 -0.00029 2.15948 A82 2.15992 -0.00003 0.00044 -0.00035 0.00008 2.16000 A83 2.16517 0.00048 0.00014 0.00118 0.00132 2.16649 A84 2.20316 -0.00058 0.00012 -0.00153 -0.00141 2.20175 A85 1.91342 0.00011 -0.00015 0.00039 0.00023 1.91365 A86 1.98332 -0.00009 0.00007 -0.00029 -0.00023 1.98310 A87 2.12730 0.00009 0.00006 0.00029 0.00035 2.12765 A88 2.17231 0.00000 -0.00010 -0.00002 -0.00011 2.17220 A89 1.97219 0.00001 0.00003 0.00005 0.00008 1.97227 A90 2.15641 -0.00001 -0.00006 0.00001 -0.00005 2.15636 A91 2.15459 -0.00001 0.00002 -0.00005 -0.00003 2.15456 A92 1.95237 0.00002 -0.00001 0.00005 0.00004 1.95241 A93 2.24303 0.00000 0.00004 -0.00001 0.00002 2.24305 A94 2.08777 -0.00001 -0.00002 -0.00004 -0.00006 2.08770 A95 1.60346 -0.00005 0.00007 -0.00018 -0.00012 1.60334 A96 1.81668 -0.00009 0.00036 -0.00026 0.00008 1.81676 A97 2.32959 0.00003 -0.00002 0.00002 0.00002 2.32961 A98 2.13663 0.00006 -0.00032 0.00023 -0.00008 2.13655 D1 0.01937 -0.00002 -0.00089 -0.00032 -0.00121 0.01816 D2 3.07472 -0.00006 0.00634 -0.00562 0.00071 3.07544 D3 -3.08760 0.00000 -0.00174 0.00051 -0.00123 -3.08883 D4 -0.03225 -0.00004 0.00549 -0.00479 0.00069 -0.03156 D5 3.01989 -0.00002 0.00622 -0.00394 0.00228 3.02218 D6 -0.01298 -0.00003 -0.00002 0.00032 0.00029 -0.01268 D7 -0.15717 0.00000 0.00711 -0.00470 0.00240 -0.15477 D8 3.09314 -0.00001 0.00086 -0.00045 0.00041 3.09355 D9 -0.16520 -0.00005 0.00694 -0.00556 0.00138 -0.16382 D10 2.91271 0.00001 0.00950 -0.00473 0.00478 2.91748 D11 3.01812 -0.00005 0.00591 -0.00462 0.00130 3.01942 D12 -0.18716 0.00001 0.00848 -0.00379 0.00469 -0.18247 D13 3.04796 0.00001 0.00708 -0.00357 0.00352 3.05148 D14 -0.01869 0.00006 0.00146 0.00021 0.00167 -0.01702 D15 -0.03848 0.00003 0.00245 -0.00018 0.00228 -0.03620 D16 -3.10513 0.00007 -0.00317 0.00360 0.00043 -3.10470 D17 -3.00764 0.00005 -0.00939 0.00589 -0.00350 -3.01114 D18 0.18793 0.00000 -0.01246 0.00454 -0.00793 0.18000 D19 0.04850 0.00001 -0.00223 0.00063 -0.00160 0.04690 D20 -3.03912 -0.00004 -0.00529 -0.00072 -0.00603 -3.04515 D21 0.01135 -0.00006 -0.00162 -0.00037 -0.00200 0.00935 D22 -3.12248 0.00011 -0.00229 0.00136 -0.00094 -3.12342 D23 3.03727 -0.00013 0.00703 -0.00616 0.00087 3.03815 D24 -0.09655 0.00004 0.00637 -0.00442 0.00193 -0.09462 D25 0.01019 -0.00007 -0.00140 -0.00001 -0.00141 0.00879 D26 -3.10534 -0.00002 -0.00238 0.00014 -0.00225 -3.10758 D27 -3.01674 0.00001 -0.01000 0.00574 -0.00427 -3.02101 D28 0.15092 0.00006 -0.01099 0.00589 -0.00511 0.14581 D29 -1.68262 0.00000 -0.00754 0.00489 -0.00265 -1.68527 D30 2.51627 -0.00002 -0.00746 0.00433 -0.00313 2.51315 D31 0.50129 -0.00001 -0.00727 0.00396 -0.00331 0.49799 D32 1.34494 0.00000 -0.00098 0.00038 -0.00060 1.34434 D33 -0.73935 -0.00002 -0.00091 -0.00017 -0.00108 -0.74043 D34 -2.75433 -0.00001 -0.00071 -0.00055 -0.00126 -2.75559 D35 0.00165 0.00006 0.00089 -0.00019 0.00070 0.00234 D36 3.12083 0.00002 0.00174 -0.00032 0.00142 3.12226 D37 -3.04776 0.00010 -0.00442 0.00355 -0.00088 -3.04864 D38 0.07142 0.00005 -0.00357 0.00342 -0.00016 0.07127 D39 -3.03714 -0.00001 -0.00064 0.00078 0.00014 -3.03699 D40 1.07355 -0.00001 -0.00083 0.00107 0.00024 1.07379 D41 -1.00604 -0.00001 -0.00074 0.00091 0.00018 -1.00587 D42 -0.98122 0.00000 -0.00049 0.00117 0.00068 -0.98054 D43 3.12947 0.00000 -0.00068 0.00145 0.00077 3.13024 D44 1.04988 0.00000 -0.00059 0.00130 0.00071 1.05058 D45 1.07217 0.00002 -0.00057 0.00154 0.00098 1.07315 D46 -1.10033 0.00002 -0.00076 0.00183 0.00107 -1.09925 D47 3.10326 0.00001 -0.00066 0.00168 0.00101 3.10427 D48 -1.10680 0.00000 -0.00009 -0.00010 -0.00019 -1.10699 D49 3.09048 0.00000 -0.00009 -0.00010 -0.00019 3.09028 D50 0.99605 0.00000 -0.00005 -0.00016 -0.00020 0.99584 D51 1.08479 0.00000 0.00021 -0.00059 -0.00037 1.08442 D52 -1.00112 0.00000 0.00021 -0.00058 -0.00037 -1.00149 D53 -3.09556 -0.00001 0.00026 -0.00064 -0.00038 -3.09594 D54 -3.11809 0.00000 0.00010 -0.00039 -0.00029 -3.11838 D55 1.07919 0.00000 0.00010 -0.00038 -0.00029 1.07890 D56 -1.01525 0.00000 0.00014 -0.00044 -0.00029 -1.01554 D57 1.10873 0.00000 0.00148 -0.00164 -0.00016 1.10857 D58 -1.00000 0.00000 0.00136 -0.00155 -0.00019 -1.00019 D59 -3.08823 0.00000 0.00149 -0.00165 -0.00016 -3.08840 D60 -1.04128 0.00000 0.00132 -0.00139 -0.00008 -1.04135 D61 3.13317 -0.00001 0.00120 -0.00130 -0.00011 3.13307 D62 1.04494 -0.00001 0.00133 -0.00141 -0.00008 1.04486 D63 -3.11709 0.00000 0.00137 -0.00147 -0.00010 -3.11719 D64 1.05736 0.00000 0.00125 -0.00138 -0.00013 1.05723 D65 -1.03086 0.00000 0.00138 -0.00149 -0.00011 -1.03097 D66 -0.04308 -0.00004 0.00127 -0.00088 0.00039 -0.04268 D67 -2.94399 0.00009 -0.01218 0.00319 -0.00905 -2.95304 D68 3.05210 0.00000 0.00393 0.00032 0.00426 3.05636 D69 0.15119 0.00014 -0.00952 0.00439 -0.00518 0.14600 D70 0.02073 0.00007 0.00018 0.00080 0.00098 0.02171 D71 -3.12829 -0.00009 0.00081 -0.00086 -0.00005 -3.12834 D72 2.88768 0.00015 0.01487 -0.00379 0.01103 2.89871 D73 -0.26134 0.00000 0.01549 -0.00545 0.01000 -0.25134 D74 -1.28099 -0.00039 -0.00856 -0.00308 -0.01165 -1.29264 D75 0.80328 -0.00016 -0.00973 -0.00327 -0.01302 0.79026 D76 2.81868 -0.00012 -0.01013 -0.00335 -0.01349 2.80518 D77 2.15184 -0.00039 -0.02435 0.00176 -0.02257 2.12927 D78 -2.04708 -0.00016 -0.02551 0.00157 -0.02394 -2.07102 D79 -0.03168 -0.00012 -0.02592 0.00149 -0.02441 -0.05609 D80 2.68399 0.00003 0.02745 -0.00511 0.02235 2.70634 D81 -0.43170 -0.00001 0.02388 -0.00228 0.02161 -0.41009 D82 -0.44856 0.00022 0.02669 -0.00309 0.02359 -0.42497 D83 2.71894 0.00018 0.02312 -0.00026 0.02285 2.74180 D84 3.02867 0.00009 0.00144 -0.00674 -0.00529 3.02338 D85 -1.07450 0.00005 0.00175 -0.00745 -0.00569 -1.08019 D86 0.99874 0.00008 0.00182 -0.00688 -0.00506 0.99369 D87 0.95587 -0.00004 0.00319 -0.00625 -0.00305 0.95281 D88 3.13588 -0.00008 0.00350 -0.00695 -0.00345 3.13243 D89 -1.07406 -0.00005 0.00357 -0.00639 -0.00282 -1.07688 D90 -1.10151 -0.00005 0.00359 -0.00645 -0.00286 -1.10437 D91 1.07850 -0.00009 0.00390 -0.00716 -0.00326 1.07524 D92 -3.13144 -0.00006 0.00397 -0.00659 -0.00262 -3.13406 D93 -0.99606 -0.00014 0.00054 -0.00200 -0.00145 -0.99751 D94 -3.08947 -0.00014 0.00043 -0.00204 -0.00162 -3.09109 D95 1.10725 -0.00015 0.00049 -0.00220 -0.00171 1.10554 D96 3.08022 0.00013 0.00014 -0.00123 -0.00109 3.07913 D97 0.98680 0.00013 0.00002 -0.00127 -0.00125 0.98555 D98 -1.09966 0.00012 0.00009 -0.00144 -0.00135 -1.10101 D99 1.01010 0.00000 -0.00003 -0.00138 -0.00140 1.00870 D100 -1.08331 -0.00001 -0.00014 -0.00142 -0.00156 -1.08488 D101 3.11341 -0.00002 -0.00008 -0.00158 -0.00166 3.11175 D102 -1.23151 0.00010 0.00348 0.00399 0.00747 -1.22404 D103 2.97929 0.00005 0.00281 0.00420 0.00701 2.98630 D104 0.88950 0.00005 0.00302 0.00403 0.00704 0.89655 D105 0.92874 0.00005 0.00374 0.00322 0.00696 0.93570 D106 -1.14364 0.00000 0.00307 0.00343 0.00650 -1.13715 D107 3.04975 0.00000 0.00327 0.00326 0.00653 3.05628 D108 2.99928 0.00008 0.00373 0.00318 0.00691 3.00619 D109 0.92689 0.00002 0.00306 0.00338 0.00645 0.93334 D110 -1.16290 0.00002 0.00327 0.00322 0.00648 -1.15642 D111 -3.13263 0.00008 -0.00085 0.00065 -0.00021 -3.13283 D112 -0.04013 0.00007 0.00008 0.00174 0.00182 -0.03831 D113 -0.01496 0.00013 0.00245 -0.00195 0.00049 -0.01447 D114 3.07753 0.00012 0.00337 -0.00086 0.00252 3.08006 D115 -3.14059 -0.00015 -0.00049 0.00044 -0.00005 -3.14064 D116 0.02200 -0.00016 -0.00340 0.00276 -0.00064 0.02136 D117 -0.00290 -0.00001 0.00020 -0.00023 -0.00002 -0.00292 D118 3.12864 -0.00001 0.00012 0.00108 0.00120 3.12985 D119 -3.09555 0.00001 -0.00079 -0.00128 -0.00207 -3.09762 D120 0.03599 0.00001 -0.00088 0.00003 -0.00085 0.03514 D121 -0.02421 0.00017 0.00359 -0.00295 0.00064 -0.02357 D122 3.14154 0.00004 0.00126 -0.00210 -0.00083 3.14071 D123 0.02002 -0.00012 -0.00285 0.00237 -0.00047 0.01955 D124 -3.11152 -0.00012 -0.00276 0.00106 -0.00169 -3.11321 D125 3.13499 0.00002 -0.00028 0.00143 0.00115 3.13614 D126 0.00345 0.00002 -0.00019 0.00012 -0.00007 0.00338 D127 3.09281 0.00001 0.00179 -0.00010 0.00169 3.09450 D128 -0.02592 0.00001 0.00050 0.00079 0.00130 -0.02462 D129 0.00575 -0.00002 -0.00041 -0.00075 -0.00116 0.00459 D130 -3.11298 -0.00002 -0.00170 0.00014 -0.00155 -3.11453 D131 -3.08860 -0.00006 -0.00190 -0.00003 -0.00193 -3.09053 D132 -0.00302 0.00002 0.00036 0.00074 0.00110 -0.00192 D133 -0.00632 0.00001 0.00025 0.00034 0.00059 -0.00572 D134 3.13564 0.00000 0.00020 -0.00006 0.00014 3.13579 D135 3.11173 0.00001 0.00158 -0.00057 0.00101 3.11274 D136 -0.02950 0.00000 0.00153 -0.00097 0.00056 -0.02894 D137 0.00382 0.00000 0.00003 0.00025 0.00028 0.00410 D138 3.13909 -0.00001 0.00011 -0.00046 -0.00035 3.13874 D139 -3.13814 0.00002 0.00009 0.00064 0.00073 -3.13741 D140 -0.00287 0.00000 0.00016 -0.00006 0.00010 -0.00277 D141 -0.00045 -0.00001 -0.00023 -0.00057 -0.00080 -0.00125 D142 -3.13636 0.00000 -0.00029 0.00006 -0.00023 -3.13659 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.109107 0.001800 NO RMS Displacement 0.018229 0.001200 NO Predicted change in Energy=-1.669024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654371 0.409028 -0.156281 2 6 0 -0.298978 0.618808 0.106206 3 6 0 0.409807 -0.603363 -0.056104 4 7 0 -1.804722 -0.944863 -0.459540 5 8 0 -0.443383 -2.835985 -0.628928 6 6 0 -3.004582 -1.751650 -0.683953 7 6 0 -3.487488 -2.531208 0.558193 8 1 0 -2.738224 -2.469521 -1.465278 9 1 0 -3.802269 -1.121456 -1.079649 10 6 0 -4.652449 -3.445606 0.152309 11 1 0 -5.514893 -2.860259 -0.193411 12 1 0 -4.984720 -4.052284 1.002067 13 1 0 -4.364308 -4.129818 -0.654443 14 6 0 -3.874991 -1.620658 1.729865 15 1 0 -2.648582 -3.165249 0.870919 16 1 0 -4.729214 -0.981591 1.474189 17 1 0 -3.047013 -0.970405 2.032165 18 1 0 -4.158152 -2.221111 2.602230 19 6 0 0.663116 1.653472 0.414846 20 7 0 1.932120 0.990070 0.356983 21 6 0 1.772302 -0.376072 0.089349 22 8 0 0.557756 2.840308 0.724717 23 6 0 3.108507 1.707492 0.858311 24 6 0 3.610867 2.836569 -0.067914 25 1 0 2.818809 2.158398 1.814453 26 1 0 3.894039 0.978031 1.064860 27 6 0 4.728868 3.610845 0.644903 28 1 0 4.388854 4.015167 1.605544 29 1 0 5.071091 4.452012 0.031729 30 1 0 5.598436 2.968330 0.838979 31 6 0 4.066565 2.349836 -1.449315 32 1 0 2.761853 3.514220 -0.207774 33 1 0 5.000032 1.774659 -1.389430 34 1 0 4.259784 3.203557 -2.109011 35 1 0 3.308228 1.723466 -1.931616 36 6 0 2.854388 -1.330233 -0.017628 37 6 0 4.190839 -1.140154 -0.336902 38 16 0 2.540074 -3.040764 0.245578 39 6 0 4.192563 -3.439942 -0.039653 40 6 0 4.947683 -2.337836 -0.350947 41 1 0 4.607993 -0.177786 -0.595765 42 1 0 6.004595 -2.379444 -0.589852 43 6 0 -2.680730 1.426626 -0.154647 44 6 0 -2.487717 2.727030 0.291854 45 6 0 -3.626350 3.555068 0.137280 46 1 0 -1.537146 3.059359 0.696770 47 6 0 -4.689457 2.903112 -0.430692 48 1 0 -3.654932 4.596754 0.436979 49 16 0 -4.318407 1.252879 -0.783454 50 1 0 -5.673579 3.290572 -0.659206 51 6 0 -0.542854 -1.634217 -0.414998 52 1 0 4.512661 -4.472159 0.017639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2157612 0.1137147 0.0785255 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2964.8792636006 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.64D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000635 0.000170 0.000005 Ang= 0.08 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12834873 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096103 0.000012923 -0.000137157 2 6 -0.000049712 -0.000083171 0.000181925 3 6 -0.000071604 -0.000137493 0.000230093 4 7 -0.000012911 -0.000001347 -0.000109507 5 8 -0.000015402 -0.000076533 0.000020494 6 6 -0.000015203 -0.000020683 0.000092481 7 6 -0.000021153 -0.000020687 -0.000009565 8 1 0.000024125 0.000007834 0.000015471 9 1 0.000060174 -0.000122315 -0.000001282 10 6 -0.000000499 -0.000005213 0.000012778 11 1 -0.000000848 -0.000001533 0.000002793 12 1 -0.000001813 0.000003228 0.000004546 13 1 0.000001402 0.000002371 0.000004047 14 6 -0.000002948 0.000001710 0.000019247 15 1 0.000002178 -0.000005524 0.000010692 16 1 0.000011063 -0.000015481 0.000009695 17 1 -0.000007063 0.000000829 0.000008919 18 1 0.000001627 0.000000791 0.000004289 19 6 -0.000081555 0.000174175 -0.000014070 20 7 0.000092624 0.000191299 -0.000230977 21 6 0.000151039 -0.000049450 -0.000203171 22 8 -0.000095878 -0.000095682 -0.000016286 23 6 -0.000018775 -0.000108922 0.000163482 24 6 -0.000021981 -0.000145072 -0.000014126 25 1 0.000022681 0.000080771 -0.000007574 26 1 -0.000045047 -0.000005936 -0.000009127 27 6 0.000030629 0.000036230 -0.000017830 28 1 -0.000012016 -0.000002152 -0.000019040 29 1 0.000011160 0.000000780 -0.000002114 30 1 0.000002221 -0.000005492 -0.000009109 31 6 -0.000048903 0.000059276 -0.000017188 32 1 -0.000053744 0.000009570 0.000040376 33 1 0.000060467 0.000023430 0.000020788 34 1 0.000001507 -0.000008478 -0.000004869 35 1 -0.000032852 0.000002150 -0.000006042 36 6 -0.000020267 0.000307191 -0.000161831 37 6 -0.000084946 0.000014512 0.000169284 38 16 0.000012936 -0.000274030 0.000238566 39 6 -0.000049786 -0.000045257 -0.000169168 40 6 -0.000045765 -0.000115804 0.000090653 41 1 0.000007654 0.000024513 -0.000029642 42 1 0.000020131 0.000035497 0.000020526 43 6 0.000037323 0.000082515 0.000094448 44 6 0.000041935 -0.000094857 -0.000014180 45 6 -0.000026174 0.000032147 -0.000011193 46 1 0.000033594 -0.000006887 -0.000044744 47 6 -0.000004758 0.000027544 0.000025559 48 1 -0.000000457 0.000002482 -0.000009294 49 16 0.000007326 0.000173264 -0.000067030 50 1 0.000005065 0.000007877 -0.000001915 51 6 0.000063562 0.000107713 -0.000107087 52 1 0.000043531 0.000025379 -0.000036036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307191 RMS 0.000078369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798159 RMS 0.000097366 Search for a local minimum. Step number 15 out of a maximum of 305 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 10 11 12 13 14 15 DE= -1.80D-05 DEPred=-1.67D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 1.2520D+00 2.2287D-01 Trust test= 1.08D+00 RLast= 7.43D-02 DXMaxT set to 7.44D-01 ITU= 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00213 0.00230 0.00282 0.00296 0.00298 Eigenvalues --- 0.00324 0.00349 0.00840 0.00962 0.01286 Eigenvalues --- 0.01332 0.01394 0.01435 0.01506 0.01552 Eigenvalues --- 0.01563 0.01611 0.01681 0.01719 0.01805 Eigenvalues --- 0.01816 0.02006 0.02018 0.02034 0.02082 Eigenvalues --- 0.02111 0.02124 0.02157 0.02259 0.02264 Eigenvalues --- 0.02578 0.03381 0.03430 0.03595 0.03941 Eigenvalues --- 0.04475 0.04559 0.04629 0.05009 0.05013 Eigenvalues --- 0.05205 0.05340 0.05345 0.05374 0.05392 Eigenvalues --- 0.05401 0.05485 0.05491 0.05537 0.05548 Eigenvalues --- 0.06547 0.09741 0.09867 0.12621 0.13029 Eigenvalues --- 0.14204 0.15872 0.15914 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16005 0.16019 0.16036 0.16528 0.17219 Eigenvalues --- 0.17313 0.17381 0.19679 0.22050 0.22131 Eigenvalues --- 0.22952 0.23238 0.23781 0.24160 0.24454 Eigenvalues --- 0.24718 0.24852 0.24886 0.24957 0.24996 Eigenvalues --- 0.25146 0.26081 0.27144 0.27812 0.28174 Eigenvalues --- 0.28678 0.28912 0.28918 0.29080 0.29091 Eigenvalues --- 0.29393 0.31934 0.32314 0.33890 0.33890 Eigenvalues --- 0.34004 0.34025 0.34036 0.34071 0.34078 Eigenvalues --- 0.34089 0.34105 0.34106 0.34164 0.34165 Eigenvalues --- 0.34189 0.34192 0.34304 0.34335 0.34367 Eigenvalues --- 0.34802 0.35079 0.35327 0.35475 0.35489 Eigenvalues --- 0.35748 0.35760 0.36054 0.36527 0.36631 Eigenvalues --- 0.37176 0.37724 0.38725 0.38828 0.39701 Eigenvalues --- 0.40681 0.41734 0.42397 0.43041 0.44160 Eigenvalues --- 0.44395 0.45175 0.45188 0.48554 0.49413 Eigenvalues --- 0.49579 0.55545 0.90487 0.90712 1.06556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.49635246D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67729 0.35222 -0.10985 -0.09259 0.17293 Iteration 1 RMS(Cart)= 0.00555106 RMS(Int)= 0.00002448 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00001963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63886 -0.00026 -0.00001 -0.00024 -0.00025 2.63861 R2 2.63723 0.00023 0.00015 -0.00010 0.00006 2.63729 R3 2.73124 0.00009 0.00002 0.00011 0.00012 2.73136 R4 2.68742 -0.00009 -0.00019 0.00012 -0.00006 2.68736 R5 2.73287 -0.00014 -0.00008 -0.00022 -0.00030 2.73257 R6 2.62475 0.00005 0.00004 0.00030 0.00035 2.62511 R7 2.73784 -0.00005 -0.00019 0.00014 -0.00006 2.73778 R8 2.76503 0.00004 0.00001 0.00007 0.00008 2.76511 R9 2.71852 0.00009 -0.00003 0.00018 0.00015 2.71867 R10 2.31436 0.00007 0.00008 0.00002 0.00010 2.31446 R11 2.91768 0.00006 0.00003 0.00009 0.00012 2.91780 R12 2.06729 -0.00001 0.00002 -0.00004 -0.00002 2.06727 R13 2.06147 -0.00011 -0.00007 -0.00004 -0.00012 2.06135 R14 2.90182 0.00000 0.00000 -0.00001 -0.00001 2.90181 R15 2.89817 0.00001 0.00000 0.00003 0.00003 2.89820 R16 2.07317 0.00001 -0.00002 0.00004 0.00002 2.07318 R17 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 R18 2.07057 0.00000 0.00000 0.00000 0.00000 2.07056 R19 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R20 2.07309 -0.00002 -0.00003 0.00001 -0.00002 2.07307 R21 2.06989 0.00000 0.00001 -0.00003 -0.00002 2.06987 R22 2.07159 0.00000 0.00000 0.00000 0.00000 2.07160 R23 2.70820 0.00001 0.00005 0.00007 0.00010 2.70830 R24 2.32651 -0.00009 0.00007 -0.00019 -0.00013 2.32639 R25 2.64799 0.00018 -0.00003 0.00035 0.00031 2.64829 R26 2.77082 -0.00007 0.00003 -0.00038 -0.00035 2.77048 R27 2.73376 -0.00008 -0.00020 0.00024 0.00005 2.73381 R28 2.91843 -0.00004 0.00007 -0.00022 -0.00015 2.91828 R29 2.07134 0.00002 -0.00006 0.00005 -0.00001 2.07133 R30 2.06304 -0.00003 -0.00005 -0.00009 -0.00014 2.06290 R31 2.90154 0.00002 -0.00001 0.00008 0.00007 2.90161 R32 2.89864 -0.00004 0.00005 -0.00025 -0.00019 2.89845 R33 2.06974 0.00004 -0.00003 0.00026 0.00023 2.06997 R34 2.07174 -0.00001 0.00000 -0.00003 -0.00003 2.07172 R35 2.07066 0.00000 0.00001 -0.00002 -0.00001 2.07065 R36 2.07581 0.00000 0.00001 -0.00002 -0.00001 2.07580 R37 2.07507 0.00004 -0.00002 0.00012 0.00010 2.07516 R38 2.07127 0.00000 0.00001 -0.00001 -0.00001 2.07127 R39 2.07012 0.00002 -0.00001 0.00003 0.00002 2.07014 R40 2.62132 -0.00012 0.00009 -0.00024 -0.00015 2.62117 R41 3.32398 0.00032 0.00033 0.00093 0.00126 3.32524 R42 2.67745 0.00005 -0.00005 0.00008 0.00004 2.67749 R43 2.04159 0.00003 0.00000 -0.00001 -0.00001 2.04158 R44 3.25747 0.00000 0.00000 -0.00004 -0.00004 3.25743 R45 2.59227 -0.00005 -0.00003 -0.00007 -0.00010 2.59216 R46 2.04511 -0.00001 0.00002 -0.00005 -0.00004 2.04508 R47 2.04917 0.00001 -0.00001 0.00006 0.00005 2.04922 R48 2.62370 -0.00005 0.00003 -0.00011 -0.00008 2.62363 R49 3.33127 0.00002 0.00009 -0.00009 0.00000 3.33126 R50 2.67650 0.00002 -0.00003 0.00008 0.00004 2.67654 R51 2.05101 0.00001 0.00005 -0.00007 -0.00002 2.05099 R52 2.58957 -0.00004 -0.00001 -0.00003 -0.00004 2.58953 R53 2.04906 0.00000 0.00000 0.00000 0.00000 2.04907 R54 3.26512 0.00003 -0.00002 0.00008 0.00006 3.26518 R55 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A1 1.86623 -0.00005 -0.00011 0.00003 -0.00009 1.86614 A2 2.19356 -0.00075 -0.00072 -0.00028 -0.00099 2.19257 A3 2.22281 0.00080 0.00084 0.00027 0.00111 2.22392 A4 1.91049 0.00017 0.00008 0.00025 0.00034 1.91083 A5 2.48704 -0.00032 -0.00005 -0.00077 -0.00077 2.48627 A6 1.88351 0.00015 0.00001 0.00034 0.00037 1.88389 A7 1.91380 -0.00006 0.00006 -0.00016 -0.00008 1.91372 A8 1.88813 -0.00005 0.00002 -0.00034 -0.00030 1.88783 A9 2.47737 0.00011 0.00000 0.00027 0.00032 2.47769 A10 2.28710 0.00037 0.00047 -0.00005 0.00044 2.28754 A11 1.94298 -0.00010 -0.00005 -0.00013 -0.00017 1.94282 A12 2.04860 -0.00027 -0.00031 -0.00010 -0.00039 2.04821 A13 1.99488 0.00003 -0.00004 0.00020 0.00017 1.99505 A14 1.84596 -0.00004 0.00000 -0.00033 -0.00033 1.84564 A15 1.91424 0.00003 0.00008 0.00022 0.00030 1.91454 A16 1.89592 -0.00002 -0.00014 -0.00009 -0.00023 1.89569 A17 1.93349 0.00000 0.00020 -0.00008 0.00011 1.93361 A18 1.87346 -0.00001 -0.00013 0.00005 -0.00007 1.87338 A19 1.90211 -0.00001 0.00000 0.00001 0.00002 1.90213 A20 1.97565 0.00005 0.00014 0.00003 0.00017 1.97582 A21 1.85664 -0.00001 -0.00009 0.00007 -0.00001 1.85663 A22 1.94313 -0.00002 0.00001 -0.00004 -0.00003 1.94310 A23 1.88737 0.00001 0.00000 -0.00008 -0.00007 1.88730 A24 1.89501 -0.00001 -0.00008 -0.00001 -0.00008 1.89493 A25 1.94080 0.00000 0.00002 -0.00001 0.00001 1.94080 A26 1.93347 0.00000 -0.00002 0.00001 0.00000 1.93347 A27 1.94629 0.00000 0.00002 -0.00004 -0.00002 1.94627 A28 1.87667 0.00000 0.00000 0.00000 -0.00001 1.87666 A29 1.88325 0.00000 0.00000 -0.00001 -0.00001 1.88324 A30 1.88056 0.00000 -0.00002 0.00005 0.00003 1.88059 A31 1.94395 0.00000 0.00005 -0.00004 0.00001 1.94397 A32 1.95230 0.00001 -0.00003 0.00009 0.00007 1.95237 A33 1.92625 -0.00001 -0.00003 -0.00001 -0.00004 1.92622 A34 1.88294 0.00000 0.00001 0.00001 0.00003 1.88296 A35 1.87907 0.00000 -0.00001 -0.00003 -0.00004 1.87903 A36 1.87632 -0.00001 -0.00001 -0.00003 -0.00004 1.87629 A37 1.82273 -0.00004 0.00002 -0.00016 -0.00019 1.82254 A38 2.32745 -0.00010 -0.00021 0.00026 0.00008 2.32753 A39 2.13198 0.00014 0.00016 -0.00010 0.00009 2.13207 A40 1.93695 -0.00002 -0.00002 0.00019 0.00024 1.93719 A41 2.06023 -0.00002 0.00014 -0.00103 -0.00069 2.05955 A42 2.25730 0.00003 0.00024 0.00045 0.00085 2.25815 A43 1.86651 -0.00004 -0.00005 -0.00017 -0.00028 1.86623 A44 2.23708 -0.00006 -0.00041 0.00032 -0.00007 2.23701 A45 2.17956 0.00010 0.00046 -0.00014 0.00035 2.17991 A46 1.99724 -0.00019 0.00018 -0.00086 -0.00068 1.99656 A47 1.86239 0.00013 -0.00003 -0.00019 -0.00022 1.86217 A48 1.89130 0.00001 -0.00004 0.00064 0.00060 1.89190 A49 1.88429 -0.00006 0.00020 -0.00073 -0.00053 1.88376 A50 1.94756 0.00013 -0.00023 0.00098 0.00075 1.94831 A51 1.87549 -0.00001 -0.00008 0.00015 0.00007 1.87556 A52 1.90402 0.00002 0.00006 0.00001 0.00007 1.90409 A53 1.98752 0.00008 -0.00003 0.00029 0.00026 1.98778 A54 1.85123 -0.00006 -0.00002 -0.00032 -0.00034 1.85089 A55 1.94098 -0.00007 -0.00003 -0.00003 -0.00006 1.94092 A56 1.88779 0.00002 -0.00001 -0.00011 -0.00012 1.88767 A57 1.88769 0.00000 0.00004 0.00012 0.00016 1.88785 A58 1.94652 -0.00002 0.00006 -0.00024 -0.00018 1.94634 A59 1.93343 0.00002 0.00000 0.00011 0.00012 1.93354 A60 1.94279 -0.00001 -0.00003 -0.00002 -0.00005 1.94273 A61 1.87978 0.00000 -0.00002 0.00011 0.00009 1.87986 A62 1.88222 0.00001 0.00003 0.00001 0.00003 1.88226 A63 1.87617 -0.00001 -0.00004 0.00004 0.00001 1.87618 A64 1.94943 -0.00003 0.00014 -0.00059 -0.00045 1.94898 A65 1.92544 0.00001 0.00000 0.00001 0.00001 1.92545 A66 1.95226 -0.00001 -0.00004 0.00013 0.00009 1.95235 A67 1.86602 0.00000 0.00004 0.00020 0.00025 1.86627 A68 1.88913 0.00004 -0.00015 0.00038 0.00023 1.88936 A69 1.87801 0.00000 0.00000 -0.00011 -0.00011 1.87791 A70 2.27484 -0.00002 0.00023 -0.00009 0.00015 2.27499 A71 2.09056 0.00008 -0.00019 0.00047 0.00029 2.09086 A72 1.91756 -0.00005 -0.00004 -0.00040 -0.00043 1.91714 A73 1.98352 0.00002 0.00007 0.00017 0.00024 1.98375 A74 2.15224 -0.00001 0.00017 0.00003 0.00020 2.15244 A75 2.14642 -0.00001 -0.00025 -0.00022 -0.00048 2.14594 A76 1.59993 -0.00002 -0.00011 0.00021 0.00010 1.60004 A77 1.95973 -0.00001 0.00018 -0.00027 -0.00008 1.95966 A78 2.08939 0.00007 -0.00012 0.00051 0.00039 2.08978 A79 2.23380 -0.00005 -0.00005 -0.00023 -0.00027 2.23353 A80 1.96367 0.00007 -0.00006 0.00032 0.00026 1.96393 A81 2.15948 -0.00007 -0.00004 -0.00030 -0.00034 2.15914 A82 2.16000 0.00000 0.00010 -0.00002 0.00008 2.16008 A83 2.16649 -0.00043 -0.00053 0.00005 -0.00048 2.16601 A84 2.20175 0.00049 0.00064 -0.00013 0.00051 2.20227 A85 1.91365 -0.00007 -0.00013 0.00004 -0.00009 1.91356 A86 1.98310 0.00008 0.00011 0.00000 0.00011 1.98321 A87 2.12765 -0.00006 -0.00011 0.00006 -0.00005 2.12760 A88 2.17220 -0.00001 0.00000 -0.00007 -0.00006 2.17213 A89 1.97227 -0.00002 -0.00003 -0.00001 -0.00003 1.97223 A90 2.15636 0.00001 0.00000 0.00002 0.00002 2.15639 A91 2.15456 0.00001 0.00003 -0.00002 0.00001 2.15457 A92 1.95241 -0.00002 -0.00001 -0.00004 -0.00005 1.95236 A93 2.24305 0.00000 0.00000 -0.00001 0.00000 2.24305 A94 2.08770 0.00002 0.00001 0.00005 0.00005 2.08776 A95 1.60334 0.00004 0.00006 0.00001 0.00006 1.60340 A96 1.81676 0.00003 0.00005 0.00016 0.00020 1.81696 A97 2.32961 0.00000 -0.00012 0.00016 0.00005 2.32966 A98 2.13655 -0.00003 0.00007 -0.00035 -0.00028 2.13627 D1 0.01816 0.00007 0.00017 0.00105 0.00123 0.01940 D2 3.07544 0.00005 0.00240 -0.00227 0.00013 3.07556 D3 -3.08883 0.00002 -0.00016 0.00062 0.00047 -3.08836 D4 -0.03156 0.00000 0.00207 -0.00270 -0.00064 -0.03220 D5 3.02218 -0.00011 0.00141 -0.00471 -0.00331 3.01887 D6 -0.01268 -0.00007 -0.00053 -0.00140 -0.00193 -0.01462 D7 -0.15477 -0.00010 0.00171 -0.00429 -0.00258 -0.15735 D8 3.09355 -0.00006 -0.00023 -0.00097 -0.00121 3.09235 D9 -0.16382 0.00003 0.00265 -0.00197 0.00068 -0.16314 D10 2.91748 -0.00004 0.00212 -0.00280 -0.00068 2.91680 D11 3.01942 0.00000 0.00228 -0.00248 -0.00020 3.01922 D12 -0.18247 -0.00008 0.00175 -0.00331 -0.00157 -0.18403 D13 3.05148 -0.00005 0.00186 -0.00248 -0.00062 3.05085 D14 -0.01702 -0.00005 0.00024 -0.00034 -0.00011 -0.01713 D15 -0.03620 -0.00001 0.00044 -0.00030 0.00015 -0.03606 D16 -3.10470 -0.00001 -0.00118 0.00184 0.00066 -3.10404 D17 -3.01114 0.00003 -0.00278 0.00287 0.00008 -3.01106 D18 0.18000 0.00003 -0.00233 0.00302 0.00068 0.18067 D19 0.04690 0.00001 -0.00058 -0.00043 -0.00102 0.04588 D20 -3.04515 0.00001 -0.00012 -0.00027 -0.00042 -3.04557 D21 0.00935 0.00001 -0.00010 0.00091 0.00081 0.01015 D22 -3.12342 -0.00002 -0.00043 0.00009 -0.00036 -3.12378 D23 3.03815 -0.00002 0.00240 -0.00245 -0.00005 3.03810 D24 -0.09462 -0.00005 0.00208 -0.00327 -0.00121 -0.09584 D25 0.00879 0.00000 -0.00053 -0.00049 -0.00102 0.00777 D26 -3.10758 0.00003 -0.00055 0.00092 0.00037 -3.10722 D27 -3.02101 0.00003 -0.00301 0.00284 -0.00018 -3.02118 D28 0.14581 0.00006 -0.00303 0.00424 0.00121 0.14702 D29 -1.68527 -0.00002 -0.00223 0.00152 -0.00071 -1.68598 D30 2.51315 0.00001 -0.00204 0.00174 -0.00030 2.51285 D31 0.49799 0.00003 -0.00193 0.00174 -0.00019 0.49780 D32 1.34434 -0.00005 -0.00018 -0.00196 -0.00213 1.34220 D33 -0.74043 -0.00002 0.00002 -0.00174 -0.00172 -0.74215 D34 -2.75559 0.00000 0.00013 -0.00174 -0.00161 -2.75720 D35 0.00234 0.00004 0.00066 0.00116 0.00183 0.00417 D36 3.12226 0.00002 0.00068 -0.00004 0.00064 3.12290 D37 -3.04864 0.00003 -0.00103 0.00397 0.00294 -3.04570 D38 0.07127 0.00001 -0.00101 0.00278 0.00175 0.07302 D39 -3.03699 0.00003 -0.00051 0.00048 -0.00003 -3.03702 D40 1.07379 0.00004 -0.00063 0.00050 -0.00013 1.07367 D41 -1.00587 0.00003 -0.00055 0.00044 -0.00011 -1.00598 D42 -0.98054 -0.00001 -0.00063 0.00014 -0.00050 -0.98104 D43 3.13024 -0.00001 -0.00075 0.00015 -0.00059 3.12965 D44 1.05058 -0.00001 -0.00067 0.00009 -0.00058 1.05000 D45 1.07315 -0.00003 -0.00076 0.00010 -0.00066 1.07249 D46 -1.09925 -0.00003 -0.00087 0.00011 -0.00076 -1.10001 D47 3.10427 -0.00003 -0.00080 0.00005 -0.00074 3.10353 D48 -1.10699 -0.00002 0.00004 -0.00027 -0.00023 -1.10722 D49 3.09028 -0.00002 0.00004 -0.00027 -0.00023 3.09006 D50 0.99584 -0.00002 0.00006 -0.00031 -0.00025 0.99559 D51 1.08442 0.00002 0.00022 -0.00024 -0.00002 1.08440 D52 -1.00149 0.00002 0.00023 -0.00024 -0.00002 -1.00151 D53 -3.09594 0.00002 0.00025 -0.00029 -0.00004 -3.09598 D54 -3.11838 0.00000 0.00013 -0.00032 -0.00019 -3.11856 D55 1.07890 0.00000 0.00014 -0.00032 -0.00018 1.07872 D56 -1.01554 0.00000 0.00016 -0.00037 -0.00021 -1.01575 D57 1.10857 0.00000 0.00065 -0.00052 0.00013 1.10871 D58 -1.00019 0.00000 0.00061 -0.00057 0.00004 -1.00015 D59 -3.08840 0.00000 0.00066 -0.00059 0.00007 -3.08833 D60 -1.04135 0.00000 0.00054 -0.00053 0.00000 -1.04135 D61 3.13307 -0.00001 0.00050 -0.00058 -0.00009 3.13298 D62 1.04486 0.00000 0.00054 -0.00061 -0.00006 1.04480 D63 -3.11719 0.00001 0.00058 -0.00041 0.00017 -3.11702 D64 1.05723 0.00000 0.00054 -0.00046 0.00008 1.05731 D65 -1.03097 0.00000 0.00058 -0.00048 0.00010 -1.03087 D66 -0.04268 0.00000 0.00054 0.00102 0.00156 -0.04112 D67 -2.95304 0.00002 -0.00260 0.00250 -0.00018 -2.95322 D68 3.05636 0.00000 0.00013 0.00090 0.00105 3.05741 D69 0.14600 0.00001 -0.00301 0.00239 -0.00069 0.14531 D70 0.02171 -0.00001 -0.00028 -0.00122 -0.00150 0.02021 D71 -3.12834 0.00002 0.00003 -0.00042 -0.00039 -3.12873 D72 2.89871 -0.00004 0.00345 -0.00318 0.00021 2.89892 D73 -0.25134 -0.00001 0.00376 -0.00238 0.00133 -0.25001 D74 -1.29264 0.00007 -0.00168 -0.00201 -0.00370 -1.29635 D75 0.79026 -0.00003 -0.00134 -0.00358 -0.00493 0.78533 D76 2.80518 0.00003 -0.00147 -0.00318 -0.00467 2.80051 D77 2.12927 0.00010 -0.00556 -0.00011 -0.00566 2.12361 D78 -2.07102 0.00000 -0.00522 -0.00167 -0.00688 -2.07790 D79 -0.05609 0.00006 -0.00536 -0.00128 -0.00662 -0.06271 D80 2.70634 0.00006 0.00601 0.00293 0.00894 2.71528 D81 -0.41009 0.00003 0.00409 0.00404 0.00814 -0.40195 D82 -0.42497 0.00002 0.00563 0.00196 0.00759 -0.41738 D83 2.74180 -0.00001 0.00371 0.00308 0.00678 2.74858 D84 3.02338 0.00002 0.00191 -0.00087 0.00104 3.02442 D85 -1.08019 0.00001 0.00190 -0.00069 0.00121 -1.07899 D86 0.99369 0.00002 0.00191 -0.00059 0.00133 0.99501 D87 0.95281 0.00003 0.00170 0.00041 0.00211 0.95492 D88 3.13243 0.00001 0.00168 0.00059 0.00227 3.13470 D89 -1.07688 0.00002 0.00170 0.00069 0.00239 -1.07449 D90 -1.10437 0.00000 0.00181 0.00011 0.00192 -1.10245 D91 1.07524 -0.00001 0.00179 0.00029 0.00208 1.07733 D92 -3.13406 0.00000 0.00181 0.00039 0.00220 -3.13186 D93 -0.99751 0.00004 0.00039 -0.00132 -0.00093 -0.99844 D94 -3.09109 0.00004 0.00038 -0.00138 -0.00100 -3.09209 D95 1.10554 0.00004 0.00045 -0.00149 -0.00105 1.10449 D96 3.07913 -0.00003 0.00041 -0.00168 -0.00128 3.07785 D97 0.98555 -0.00003 0.00040 -0.00174 -0.00134 0.98421 D98 -1.10101 -0.00003 0.00046 -0.00185 -0.00139 -1.10240 D99 1.00870 -0.00001 0.00039 -0.00175 -0.00136 1.00734 D100 -1.08488 -0.00001 0.00038 -0.00180 -0.00142 -1.08630 D101 3.11175 -0.00001 0.00044 -0.00192 -0.00148 3.11027 D102 -1.22404 -0.00004 0.00056 0.00137 0.00193 -1.22210 D103 2.98630 -0.00002 0.00041 0.00149 0.00190 2.98821 D104 0.89655 -0.00002 0.00044 0.00154 0.00197 0.89852 D105 0.93570 0.00000 0.00059 0.00159 0.00218 0.93788 D106 -1.13715 0.00002 0.00044 0.00171 0.00215 -1.13500 D107 3.05628 0.00002 0.00046 0.00175 0.00222 3.05850 D108 3.00619 -0.00001 0.00058 0.00152 0.00209 3.00828 D109 0.93334 0.00000 0.00043 0.00163 0.00206 0.93540 D110 -1.15642 0.00001 0.00045 0.00168 0.00213 -1.15429 D111 -3.13283 0.00005 0.00028 0.00116 0.00143 -3.13140 D112 -0.03831 0.00000 -0.00017 0.00070 0.00053 -0.03778 D113 -0.01447 0.00008 0.00204 0.00014 0.00218 -0.01229 D114 3.08006 0.00003 0.00160 -0.00032 0.00128 3.08134 D115 -3.14064 -0.00008 -0.00103 -0.00137 -0.00240 3.14014 D116 0.02136 -0.00011 -0.00258 -0.00047 -0.00306 0.01829 D117 -0.00292 0.00001 -0.00017 0.00040 0.00023 -0.00269 D118 3.12985 -0.00002 -0.00055 0.00009 -0.00046 3.12939 D119 -3.09762 0.00005 0.00026 0.00085 0.00110 -3.09652 D120 0.03514 0.00002 -0.00012 0.00054 0.00042 0.03556 D121 -0.02357 0.00011 0.00256 0.00071 0.00327 -0.02030 D122 3.14071 0.00005 0.00109 0.00006 0.00116 -3.14132 D123 0.01955 -0.00009 -0.00186 -0.00076 -0.00261 0.01694 D124 -3.11321 -0.00006 -0.00148 -0.00045 -0.00193 -3.11514 D125 3.13614 -0.00002 -0.00024 -0.00003 -0.00027 3.13587 D126 0.00338 0.00001 0.00014 0.00027 0.00041 0.00379 D127 3.09450 -0.00001 0.00001 -0.00040 -0.00039 3.09411 D128 -0.02462 0.00000 -0.00030 0.00024 -0.00006 -0.02468 D129 0.00459 0.00003 0.00044 0.00031 0.00075 0.00535 D130 -3.11453 0.00004 0.00013 0.00096 0.00109 -3.11344 D131 -3.09053 0.00004 0.00003 0.00035 0.00037 -3.09015 D132 -0.00192 -0.00004 -0.00046 -0.00038 -0.00084 -0.00276 D133 -0.00572 -0.00001 -0.00018 -0.00004 -0.00022 -0.00595 D134 3.13579 0.00000 -0.00003 -0.00015 -0.00018 3.13561 D135 3.11274 -0.00002 0.00014 -0.00071 -0.00056 3.11217 D136 -0.02894 -0.00002 0.00030 -0.00082 -0.00052 -0.02946 D137 0.00410 -0.00002 -0.00018 -0.00026 -0.00044 0.00366 D138 3.13874 0.00001 0.00019 -0.00011 0.00008 3.13882 D139 -3.13741 -0.00003 -0.00033 -0.00015 -0.00048 -3.13789 D140 -0.00277 0.00000 0.00004 0.00000 0.00003 -0.00273 D141 -0.00125 0.00003 0.00037 0.00037 0.00073 -0.00051 D142 -3.13659 0.00001 0.00003 0.00024 0.00027 -3.13631 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.035118 0.001800 NO RMS Displacement 0.005553 0.001200 NO Predicted change in Energy=-2.892878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655491 0.408359 -0.157190 2 6 0 -0.300505 0.618364 0.106511 3 6 0 0.409160 -0.603265 -0.055773 4 7 0 -1.805340 -0.945781 -0.459723 5 8 0 -0.442941 -2.835983 -0.630029 6 6 0 -3.004657 -1.754208 -0.681391 7 6 0 -3.483615 -2.534897 0.561654 8 1 0 -2.738771 -2.471634 -1.463271 9 1 0 -3.804191 -1.125430 -1.075434 10 6 0 -4.648313 -3.450698 0.158208 11 1 0 -5.512441 -2.866377 -0.185035 12 1 0 -4.977606 -4.058285 1.008474 13 1 0 -4.361229 -4.134055 -0.649644 14 6 0 -3.869497 -1.625498 1.734775 15 1 0 -2.643147 -3.168003 0.872106 16 1 0 -4.725245 -0.987502 1.481571 17 1 0 -3.041712 -0.974276 2.035474 18 1 0 -4.149705 -2.226841 2.607481 19 6 0 0.660286 1.653914 0.415501 20 7 0 1.929832 0.991289 0.359285 21 6 0 1.771607 -0.374932 0.090261 22 8 0 0.553684 2.840651 0.725061 23 6 0 3.104553 1.710565 0.861324 24 6 0 3.608860 2.835838 -0.068335 25 1 0 2.811387 2.166069 1.814218 26 1 0 3.889478 0.982359 1.074114 27 6 0 4.725842 3.612653 0.643393 28 1 0 4.383809 4.021547 1.601362 29 1 0 5.070128 4.450738 0.027170 30 1 0 5.594458 2.970379 0.842434 31 6 0 4.066728 2.344051 -1.447112 32 1 0 2.760072 3.513195 -0.211900 33 1 0 4.998934 1.767207 -1.382845 34 1 0 4.263176 3.195373 -2.108946 35 1 0 3.308270 1.717778 -1.929375 36 6 0 2.854389 -1.328412 -0.016108 37 6 0 4.192785 -1.136490 -0.325639 38 16 0 2.539065 -3.041241 0.235131 39 6 0 4.192465 -3.438775 -0.046974 40 6 0 4.949456 -2.334237 -0.344560 41 1 0 4.611983 -0.172545 -0.575146 42 1 0 6.007741 -2.373911 -0.577771 43 6 0 -2.681116 1.426791 -0.156041 44 6 0 -2.486591 2.726963 0.290353 45 6 0 -3.623981 3.556631 0.135161 46 1 0 -1.535672 3.058110 0.695393 47 6 0 -4.687630 2.906185 -0.433476 48 1 0 -3.651283 4.598349 0.434871 49 16 0 -4.318341 1.255627 -0.786726 50 1 0 -5.671055 3.295037 -0.662614 51 6 0 -0.542868 -1.634240 -0.415878 52 1 0 4.512449 -4.471354 0.003654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2156264 0.1137860 0.0785454 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2964.9459271319 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.64D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 -0.000139 Ang= -0.02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12835125 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007952 -0.000026348 0.000009905 2 6 -0.000002599 -0.000042313 0.000085067 3 6 -0.000017141 -0.000062376 0.000115375 4 7 -0.000007283 0.000076008 -0.000170413 5 8 0.000016306 -0.000028816 -0.000004795 6 6 0.000001385 -0.000044332 0.000034296 7 6 0.000011350 0.000005831 0.000010183 8 1 -0.000009271 -0.000005932 0.000001743 9 1 0.000001594 -0.000006161 0.000022864 10 6 -0.000002208 0.000005303 -0.000002709 11 1 -0.000000685 -0.000001347 0.000002409 12 1 0.000001160 0.000002216 0.000005151 13 1 0.000000179 -0.000001130 0.000005973 14 6 0.000007744 0.000014135 -0.000008024 15 1 -0.000005455 0.000005323 0.000002996 16 1 -0.000003981 0.000011176 -0.000010819 17 1 0.000002295 0.000006789 -0.000001540 18 1 -0.000003247 0.000004341 0.000003187 19 6 0.000020657 -0.000087031 -0.000002333 20 7 0.000012167 0.000120714 -0.000232389 21 6 0.000132575 -0.000086571 0.000013358 22 8 0.000027279 0.000030391 0.000004790 23 6 -0.000045596 -0.000025833 0.000136019 24 6 -0.000002976 -0.000034922 0.000022746 25 1 0.000023916 0.000028769 -0.000001766 26 1 -0.000020434 -0.000019330 -0.000027446 27 6 0.000001771 0.000023327 -0.000013174 28 1 0.000003773 0.000002756 -0.000005422 29 1 0.000003022 0.000007651 0.000001559 30 1 0.000013972 -0.000002874 -0.000012527 31 6 -0.000022515 0.000047582 -0.000031728 32 1 -0.000009925 -0.000021363 0.000023590 33 1 0.000023389 0.000079518 -0.000063213 34 1 0.000015771 -0.000003314 0.000003450 35 1 0.000000751 -0.000025316 0.000019782 36 6 -0.000102542 0.000209344 0.000029284 37 6 0.000028973 -0.000015261 0.000038791 38 16 -0.000092279 -0.000173820 -0.000036332 39 6 -0.000011612 0.000092318 0.000058999 40 6 0.000008111 -0.000061060 -0.000018480 41 1 -0.000002786 -0.000056453 -0.000028615 42 1 0.000001270 0.000019503 -0.000001620 43 6 0.000007915 0.000037845 0.000010071 44 6 -0.000010146 -0.000019998 0.000019365 45 6 -0.000011997 -0.000004283 -0.000006294 46 1 -0.000005294 0.000004637 -0.000014081 47 6 0.000000849 0.000008847 -0.000014377 48 1 0.000000097 -0.000000320 -0.000004867 49 16 0.000004830 -0.000027099 -0.000009775 50 1 0.000001432 -0.000000080 -0.000008211 51 6 0.000006470 0.000032083 0.000046532 52 1 0.000016923 0.000007280 0.000003463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232389 RMS 0.000046853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225276 RMS 0.000042877 Search for a local minimum. Step number 16 out of a maximum of 305 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 9 10 11 12 13 14 15 16 DE= -2.52D-06 DEPred=-2.89D-06 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.2520D+00 7.6856D-02 Trust test= 8.70D-01 RLast= 2.56D-02 DXMaxT set to 7.44D-01 ITU= 1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00215 0.00230 0.00272 0.00295 0.00297 Eigenvalues --- 0.00325 0.00369 0.00636 0.00927 0.01276 Eigenvalues --- 0.01334 0.01387 0.01436 0.01501 0.01553 Eigenvalues --- 0.01567 0.01656 0.01683 0.01730 0.01805 Eigenvalues --- 0.01814 0.01999 0.02019 0.02047 0.02078 Eigenvalues --- 0.02112 0.02126 0.02169 0.02258 0.02264 Eigenvalues --- 0.02649 0.03366 0.03487 0.03845 0.03931 Eigenvalues --- 0.04504 0.04590 0.04628 0.04994 0.05012 Eigenvalues --- 0.05223 0.05341 0.05346 0.05376 0.05394 Eigenvalues --- 0.05401 0.05485 0.05491 0.05538 0.05549 Eigenvalues --- 0.06817 0.09745 0.09828 0.12975 0.13149 Eigenvalues --- 0.14131 0.15540 0.15937 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16004 Eigenvalues --- 0.16007 0.16021 0.16062 0.16569 0.17203 Eigenvalues --- 0.17250 0.17522 0.19439 0.22131 0.22137 Eigenvalues --- 0.22924 0.23495 0.23780 0.24008 0.24360 Eigenvalues --- 0.24725 0.24850 0.24901 0.24955 0.25075 Eigenvalues --- 0.25241 0.26045 0.26555 0.27956 0.28187 Eigenvalues --- 0.28671 0.28904 0.28918 0.29084 0.29092 Eigenvalues --- 0.29674 0.31931 0.32357 0.33890 0.33893 Eigenvalues --- 0.34009 0.34031 0.34036 0.34076 0.34078 Eigenvalues --- 0.34105 0.34106 0.34151 0.34164 0.34165 Eigenvalues --- 0.34188 0.34191 0.34313 0.34341 0.34351 Eigenvalues --- 0.34796 0.35180 0.35323 0.35475 0.35482 Eigenvalues --- 0.35748 0.35754 0.36075 0.36522 0.36906 Eigenvalues --- 0.37222 0.37732 0.38681 0.38840 0.40018 Eigenvalues --- 0.40610 0.41734 0.42465 0.43495 0.44028 Eigenvalues --- 0.44436 0.45159 0.45201 0.48432 0.49383 Eigenvalues --- 0.49452 0.64057 0.90606 0.90762 1.07459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.31983763D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93635 0.11322 0.13153 -0.14470 -0.03640 Iteration 1 RMS(Cart)= 0.01209502 RMS(Int)= 0.00003964 Iteration 2 RMS(Cart)= 0.00006177 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63861 0.00002 -0.00017 -0.00011 -0.00027 2.63833 R2 2.63729 -0.00004 0.00009 -0.00007 0.00002 2.63731 R3 2.73136 0.00001 -0.00002 0.00004 0.00002 2.73139 R4 2.68736 -0.00003 0.00008 0.00002 0.00010 2.68746 R5 2.73257 -0.00001 0.00020 0.00000 0.00020 2.73277 R6 2.62511 0.00001 -0.00049 -0.00009 -0.00059 2.62452 R7 2.73778 -0.00002 0.00020 0.00004 0.00024 2.73802 R8 2.76511 0.00000 -0.00002 0.00005 0.00003 2.76514 R9 2.71867 0.00002 0.00012 0.00017 0.00029 2.71896 R10 2.31446 0.00003 -0.00016 0.00001 -0.00015 2.31431 R11 2.91780 -0.00004 -0.00002 -0.00008 -0.00010 2.91770 R12 2.06727 0.00000 -0.00002 -0.00002 -0.00004 2.06723 R13 2.06135 -0.00001 0.00001 -0.00003 -0.00002 2.06133 R14 2.90181 0.00000 0.00000 -0.00001 0.00000 2.90181 R15 2.89820 0.00000 0.00001 0.00001 0.00002 2.89822 R16 2.07318 -0.00001 0.00003 0.00000 0.00003 2.07321 R17 2.07523 0.00000 0.00000 0.00000 0.00000 2.07523 R18 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R19 2.07183 0.00000 -0.00001 -0.00001 -0.00001 2.07182 R20 2.07307 0.00001 0.00002 0.00004 0.00006 2.07313 R21 2.06987 0.00000 -0.00001 -0.00001 -0.00002 2.06985 R22 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R23 2.70830 -0.00004 0.00011 0.00017 0.00029 2.70859 R24 2.32639 0.00003 -0.00006 -0.00004 -0.00010 2.32629 R25 2.64829 0.00012 -0.00018 0.00025 0.00007 2.64837 R26 2.77048 0.00005 0.00021 0.00012 0.00033 2.77081 R27 2.73381 -0.00013 -0.00004 -0.00030 -0.00035 2.73346 R28 2.91828 0.00008 -0.00016 -0.00001 -0.00017 2.91812 R29 2.07133 0.00001 0.00011 0.00008 0.00019 2.07152 R30 2.06290 -0.00001 0.00022 -0.00008 0.00014 2.06304 R31 2.90161 0.00002 -0.00002 0.00008 0.00005 2.90166 R32 2.89845 0.00003 0.00003 -0.00008 -0.00005 2.89840 R33 2.06997 -0.00001 -0.00011 0.00001 -0.00011 2.06987 R34 2.07172 0.00000 0.00000 -0.00001 -0.00001 2.07170 R35 2.07065 0.00000 0.00000 0.00000 0.00000 2.07066 R36 2.07580 0.00001 0.00000 0.00002 0.00002 2.07581 R37 2.07516 -0.00003 0.00005 0.00014 0.00019 2.07535 R38 2.07127 0.00000 -0.00001 -0.00001 -0.00002 2.07125 R39 2.07014 0.00000 0.00002 0.00003 0.00004 2.07018 R40 2.62117 0.00002 -0.00015 -0.00020 -0.00035 2.62082 R41 3.32524 0.00014 -0.00119 0.00070 -0.00049 3.32475 R42 2.67749 -0.00002 0.00008 0.00007 0.00015 2.67763 R43 2.04158 -0.00004 0.00018 0.00010 0.00028 2.04186 R44 3.25743 0.00000 0.00003 0.00013 0.00015 3.25759 R45 2.59216 -0.00004 0.00016 -0.00011 0.00005 2.59222 R46 2.04508 0.00000 -0.00001 -0.00003 -0.00004 2.04503 R47 2.04922 0.00000 -0.00002 0.00004 0.00002 2.04924 R48 2.62363 -0.00001 -0.00005 -0.00009 -0.00014 2.62349 R49 3.33126 0.00000 -0.00010 -0.00006 -0.00016 3.33110 R50 2.67654 0.00001 0.00004 0.00006 0.00009 2.67664 R51 2.05099 -0.00001 -0.00003 -0.00005 -0.00009 2.05091 R52 2.58953 0.00000 0.00000 -0.00001 0.00000 2.58953 R53 2.04907 0.00000 0.00000 0.00000 0.00000 2.04906 R54 3.26518 0.00000 0.00005 0.00005 0.00010 3.26528 R55 2.04478 0.00000 0.00000 0.00000 0.00000 2.04478 A1 1.86614 -0.00001 0.00018 0.00010 0.00029 1.86643 A2 2.19257 0.00008 -0.00002 0.00012 0.00010 2.19267 A3 2.22392 -0.00007 -0.00018 -0.00024 -0.00042 2.22350 A4 1.91083 0.00000 -0.00018 0.00000 -0.00018 1.91065 A5 2.48627 0.00001 -0.00003 -0.00026 -0.00032 2.48595 A6 1.88389 -0.00001 0.00006 0.00010 0.00015 1.88404 A7 1.91372 0.00002 -0.00029 -0.00015 -0.00045 1.91327 A8 1.88783 0.00000 0.00020 -0.00003 0.00017 1.88800 A9 2.47769 -0.00002 -0.00018 -0.00004 -0.00026 2.47744 A10 2.28754 -0.00005 -0.00028 -0.00034 -0.00064 2.28689 A11 1.94282 0.00000 0.00000 -0.00008 -0.00009 1.94273 A12 2.04821 0.00004 0.00005 0.00009 0.00013 2.04834 A13 1.99505 -0.00005 -0.00003 -0.00005 -0.00008 1.99497 A14 1.84564 0.00002 -0.00006 0.00019 0.00012 1.84576 A15 1.91454 0.00002 0.00008 -0.00012 -0.00003 1.91451 A16 1.89569 0.00004 0.00013 0.00035 0.00049 1.89618 A17 1.93361 -0.00002 -0.00020 -0.00046 -0.00067 1.93294 A18 1.87338 0.00000 0.00009 0.00015 0.00024 1.87362 A19 1.90213 0.00002 0.00002 -0.00003 -0.00001 1.90212 A20 1.97582 -0.00005 -0.00014 -0.00033 -0.00047 1.97535 A21 1.85663 0.00002 0.00008 0.00020 0.00028 1.85691 A22 1.94310 0.00002 -0.00002 0.00000 -0.00003 1.94308 A23 1.88730 -0.00001 0.00000 0.00007 0.00007 1.88737 A24 1.89493 0.00001 0.00007 0.00013 0.00020 1.89513 A25 1.94080 0.00000 -0.00002 0.00001 -0.00001 1.94079 A26 1.93347 0.00000 0.00002 -0.00001 0.00000 1.93348 A27 1.94627 0.00000 -0.00002 -0.00003 -0.00005 1.94622 A28 1.87666 0.00000 0.00000 0.00000 0.00000 1.87666 A29 1.88324 0.00000 0.00001 0.00000 0.00001 1.88325 A30 1.88059 0.00000 0.00002 0.00003 0.00005 1.88064 A31 1.94397 -0.00001 -0.00009 -0.00008 -0.00017 1.94379 A32 1.95237 0.00000 0.00004 0.00004 0.00008 1.95245 A33 1.92622 0.00001 0.00005 0.00005 0.00010 1.92632 A34 1.88296 0.00000 -0.00003 -0.00004 -0.00006 1.88290 A35 1.87903 0.00000 0.00002 0.00002 0.00004 1.87906 A36 1.87629 0.00000 0.00001 0.00001 0.00002 1.87631 A37 1.82254 0.00005 -0.00005 0.00002 -0.00002 1.82252 A38 2.32753 0.00001 -0.00012 -0.00015 -0.00029 2.32724 A39 2.13207 -0.00006 0.00012 0.00015 0.00026 2.13233 A40 1.93719 -0.00004 -0.00032 -0.00027 -0.00061 1.93658 A41 2.05955 -0.00007 0.00045 0.00032 0.00071 2.06025 A42 2.25815 0.00011 -0.00160 -0.00079 -0.00244 2.25571 A43 1.86623 -0.00002 0.00055 0.00022 0.00079 1.86702 A44 2.23701 -0.00021 0.00049 -0.00033 0.00015 2.23716 A45 2.17991 0.00023 -0.00104 0.00011 -0.00095 2.17897 A46 1.99656 -0.00004 0.00004 -0.00040 -0.00036 1.99620 A47 1.86217 0.00006 0.00060 0.00072 0.00131 1.86349 A48 1.89190 -0.00003 -0.00069 -0.00032 -0.00101 1.89089 A49 1.88376 -0.00011 0.00022 -0.00005 0.00017 1.88393 A50 1.94831 0.00012 -0.00029 -0.00014 -0.00043 1.94789 A51 1.87556 0.00001 0.00018 0.00028 0.00047 1.87603 A52 1.90409 -0.00001 -0.00001 0.00023 0.00022 1.90432 A53 1.98778 0.00017 -0.00022 0.00008 -0.00015 1.98763 A54 1.85089 -0.00009 0.00028 -0.00037 -0.00009 1.85080 A55 1.94092 -0.00010 -0.00006 -0.00022 -0.00028 1.94064 A56 1.88767 0.00004 0.00008 -0.00002 0.00006 1.88773 A57 1.88785 -0.00002 -0.00004 0.00029 0.00025 1.88811 A58 1.94634 0.00001 0.00001 -0.00007 -0.00007 1.94627 A59 1.93354 0.00001 -0.00004 0.00008 0.00004 1.93359 A60 1.94273 0.00000 0.00001 -0.00007 -0.00005 1.94268 A61 1.87986 -0.00001 -0.00003 0.00000 -0.00003 1.87984 A62 1.88226 0.00000 0.00001 0.00008 0.00008 1.88234 A63 1.87618 -0.00001 0.00004 -0.00001 0.00002 1.87620 A64 1.94898 0.00007 -0.00013 -0.00028 -0.00041 1.94857 A65 1.92545 -0.00002 0.00010 0.00009 0.00019 1.92564 A66 1.95235 -0.00002 -0.00004 0.00002 -0.00002 1.95233 A67 1.86627 -0.00005 -0.00025 -0.00006 -0.00031 1.86596 A68 1.88936 0.00000 0.00024 0.00028 0.00053 1.88989 A69 1.87791 0.00002 0.00007 -0.00004 0.00003 1.87793 A70 2.27499 0.00013 -0.00056 -0.00041 -0.00097 2.27401 A71 2.09086 -0.00011 0.00000 0.00040 0.00040 2.09125 A72 1.91714 -0.00002 0.00054 0.00000 0.00054 1.91768 A73 1.98375 0.00001 -0.00043 0.00002 -0.00041 1.98334 A74 2.15244 0.00002 -0.00040 -0.00020 -0.00060 2.15183 A75 2.14594 -0.00003 0.00081 0.00016 0.00096 2.14691 A76 1.60004 -0.00005 0.00001 -0.00018 -0.00017 1.59987 A77 1.95966 0.00005 -0.00021 0.00011 -0.00011 1.95955 A78 2.08978 -0.00001 0.00001 0.00028 0.00029 2.09006 A79 2.23353 -0.00005 0.00019 -0.00036 -0.00017 2.23336 A80 1.96393 0.00000 0.00006 0.00008 0.00014 1.96407 A81 2.15914 -0.00002 0.00018 -0.00019 -0.00001 2.15913 A82 2.16008 0.00002 -0.00024 0.00011 -0.00013 2.15995 A83 2.16601 0.00007 0.00006 0.00031 0.00037 2.16638 A84 2.20227 -0.00008 -0.00021 -0.00043 -0.00064 2.20163 A85 1.91356 0.00001 0.00010 0.00009 0.00019 1.91375 A86 1.98321 -0.00001 -0.00006 -0.00006 -0.00012 1.98309 A87 2.12760 0.00001 0.00000 0.00009 0.00009 2.12769 A88 2.17213 0.00000 0.00005 -0.00004 0.00000 2.17213 A89 1.97223 0.00001 -0.00001 0.00001 0.00000 1.97224 A90 2.15639 0.00000 0.00002 0.00000 0.00002 2.15641 A91 2.15457 0.00000 -0.00001 -0.00001 -0.00003 2.15454 A92 1.95236 0.00000 0.00001 -0.00001 0.00000 1.95236 A93 2.24305 0.00000 -0.00002 -0.00001 -0.00003 2.24302 A94 2.08776 0.00000 0.00000 0.00002 0.00003 2.08778 A95 1.60340 0.00000 -0.00005 -0.00004 -0.00008 1.60332 A96 1.81696 0.00000 -0.00021 0.00000 -0.00021 1.81675 A97 2.32966 -0.00001 -0.00002 -0.00002 -0.00005 2.32960 A98 2.13627 0.00002 0.00022 0.00006 0.00028 2.13655 D1 0.01940 0.00001 0.00039 0.00054 0.00093 0.02033 D2 3.07556 -0.00001 -0.00316 -0.00241 -0.00557 3.06999 D3 -3.08836 0.00002 0.00081 0.00096 0.00176 -3.08660 D4 -0.03220 0.00000 -0.00274 -0.00200 -0.00473 -0.03693 D5 3.01887 -0.00002 -0.00299 -0.00375 -0.00673 3.01214 D6 -0.01462 0.00001 -0.00008 0.00015 0.00006 -0.01455 D7 -0.15735 -0.00002 -0.00341 -0.00417 -0.00758 -0.16493 D8 3.09235 0.00001 -0.00051 -0.00027 -0.00078 3.09157 D9 -0.16314 -0.00001 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0.00476 0.00423 0.00899 -3.01220 D28 0.14702 0.00001 0.00555 0.00279 0.00835 0.15536 D29 -1.68598 0.00007 0.00371 0.00485 0.00856 -1.67742 D30 2.51285 0.00004 0.00361 0.00431 0.00792 2.52077 D31 0.49780 0.00002 0.00349 0.00410 0.00759 0.50539 D32 1.34220 0.00004 0.00067 0.00074 0.00141 1.34362 D33 -0.74215 0.00000 0.00056 0.00021 0.00077 -0.74138 D34 -2.75720 -0.00002 0.00044 -0.00001 0.00044 -2.75676 D35 0.00417 -0.00003 -0.00025 -0.00074 -0.00099 0.00318 D36 3.12290 0.00000 -0.00094 0.00049 -0.00045 3.12245 D37 -3.04570 0.00000 0.00223 0.00260 0.00483 -3.04087 D38 0.07302 0.00003 0.00155 0.00383 0.00538 0.07840 D39 -3.03702 -0.00002 0.00032 -0.00017 0.00016 -3.03687 D40 1.07367 -0.00002 0.00044 0.00010 0.00054 1.07420 D41 -1.00598 -0.00001 0.00038 0.00000 0.00038 -1.00560 D42 -0.98104 0.00001 0.00032 0.00028 0.00060 -0.98044 D43 3.12965 0.00001 0.00043 0.00055 0.00097 3.13062 D44 1.05000 0.00001 0.00037 0.00044 0.00082 1.05082 D45 1.07249 0.00001 0.00039 0.00041 0.00080 1.07329 D46 -1.10001 0.00001 0.00051 0.00067 0.00118 -1.09883 D47 3.10353 0.00002 0.00045 0.00057 0.00102 3.10455 D48 -1.10722 0.00002 0.00006 0.00014 0.00020 -1.10702 D49 3.09006 0.00002 0.00006 0.00015 0.00020 3.09026 D50 0.99559 0.00002 0.00004 0.00013 0.00017 0.99576 D51 1.08440 -0.00002 -0.00012 -0.00031 -0.00043 1.08397 D52 -1.00151 -0.00002 -0.00012 -0.00030 -0.00043 -1.00194 D53 -3.09598 -0.00002 -0.00015 -0.00032 -0.00046 -3.09644 D54 -3.11856 0.00000 -0.00005 -0.00011 -0.00016 -3.11872 D55 1.07872 0.00000 -0.00005 -0.00010 -0.00016 1.07856 D56 -1.01575 0.00000 -0.00007 -0.00012 -0.00019 -1.01594 D57 1.10871 0.00000 -0.00080 -0.00086 -0.00167 1.10704 D58 -1.00015 0.00000 -0.00074 -0.00078 -0.00152 -1.00167 D59 -3.08833 0.00000 -0.00080 -0.00086 -0.00167 -3.09000 D60 -1.04135 0.00000 -0.00071 -0.00057 -0.00128 -1.04263 D61 3.13298 0.00001 -0.00064 -0.00049 -0.00113 3.13185 D62 1.04480 0.00000 -0.00071 -0.00057 -0.00128 1.04352 D63 -3.11702 -0.00001 -0.00074 -0.00073 -0.00147 -3.11850 D64 1.05731 0.00000 -0.00068 -0.00065 -0.00133 1.05598 D65 -1.03087 -0.00001 -0.00074 -0.00073 -0.00147 -1.03235 D66 -0.04112 -0.00005 -0.00075 -0.00135 -0.00210 -0.04322 D67 -2.95322 -0.00004 0.00568 0.00171 0.00742 -2.94580 D68 3.05741 0.00000 -0.00189 -0.00119 -0.00308 3.05432 D69 0.14531 0.00001 0.00454 0.00187 0.00643 0.15174 D70 0.02021 0.00003 0.00011 0.00067 0.00078 0.02099 D71 -3.12873 0.00006 -0.00046 0.00027 -0.00019 -3.12891 D72 2.89892 -0.00002 -0.00690 -0.00264 -0.00952 2.88941 D73 -0.25001 0.00001 -0.00747 -0.00303 -0.01048 -0.26050 D74 -1.29635 0.00015 0.00356 -0.00061 0.00295 -1.29339 D75 0.78533 0.00003 0.00427 -0.00042 0.00385 0.78918 D76 2.80051 0.00005 0.00445 0.00012 0.00457 2.80509 D77 2.12361 0.00020 0.01110 0.00298 0.01407 2.13768 D78 -2.07790 0.00007 0.01181 0.00317 0.01497 -2.06293 D79 -0.06271 0.00009 0.01199 0.00371 0.01569 -0.04702 D80 2.71528 0.00002 -0.01327 0.00096 -0.01232 2.70296 D81 -0.40195 0.00003 -0.01171 0.00118 -0.01053 -0.41248 D82 -0.41738 -0.00002 -0.01258 0.00144 -0.01114 -0.42852 D83 2.74858 0.00000 -0.01102 0.00166 -0.00936 2.73922 D84 3.02442 0.00000 -0.00114 0.00231 0.00116 3.02558 D85 -1.07899 -0.00001 -0.00139 0.00226 0.00086 -1.07812 D86 0.99501 0.00000 -0.00138 0.00242 0.00103 0.99605 D87 0.95492 0.00002 -0.00207 0.00169 -0.00038 0.95454 D88 3.13470 0.00002 -0.00232 0.00164 -0.00069 3.13401 D89 -1.07449 0.00002 -0.00231 0.00180 -0.00052 -1.07500 D90 -1.10245 0.00002 -0.00227 0.00145 -0.00081 -1.10326 D91 1.07733 0.00001 -0.00252 0.00140 -0.00111 1.07621 D92 -3.13186 0.00002 -0.00251 0.00156 -0.00094 -3.13280 D93 -0.99844 0.00008 -0.00026 -0.00025 -0.00051 -0.99895 D94 -3.09209 0.00008 -0.00021 -0.00026 -0.00046 -3.09255 D95 1.10449 0.00008 -0.00024 -0.00025 -0.00048 1.10400 D96 3.07785 -0.00006 0.00008 -0.00036 -0.00029 3.07757 D97 0.98421 -0.00006 0.00013 -0.00037 -0.00024 0.98397 D98 -1.10240 -0.00006 0.00010 -0.00036 -0.00026 -1.10266 D99 1.00734 -0.00001 0.00011 -0.00058 -0.00047 1.00687 D100 -1.08630 -0.00001 0.00016 -0.00058 -0.00042 -1.08672 D101 3.11027 0.00000 0.00013 -0.00058 -0.00044 3.10983 D102 -1.22210 -0.00007 -0.00143 -0.00036 -0.00178 -1.22389 D103 2.98821 -0.00003 -0.00110 -0.00016 -0.00126 2.98694 D104 0.89852 -0.00004 -0.00123 -0.00018 -0.00141 0.89711 D105 0.93788 -0.00002 -0.00166 -0.00016 -0.00182 0.93606 D106 -1.13500 0.00001 -0.00133 0.00003 -0.00130 -1.13629 D107 3.05850 0.00001 -0.00146 0.00001 -0.00145 3.05705 D108 3.00828 -0.00004 -0.00162 -0.00014 -0.00175 3.00653 D109 0.93540 0.00000 -0.00129 0.00006 -0.00123 0.93417 D110 -1.15429 -0.00001 -0.00142 0.00004 -0.00138 -1.15566 D111 -3.13140 -0.00001 0.00078 0.00098 0.00177 -3.12963 D112 -0.03778 -0.00002 0.00009 0.00053 0.00062 -0.03715 D113 -0.01229 -0.00002 -0.00066 0.00078 0.00012 -0.01216 D114 3.08134 -0.00003 -0.00135 0.00033 -0.00102 3.08032 D115 3.14014 0.00003 -0.00029 -0.00117 -0.00147 3.13867 D116 0.01829 0.00003 0.00098 -0.00098 0.00000 0.01829 D117 -0.00269 0.00000 -0.00014 -0.00007 -0.00022 -0.00291 D118 3.12939 0.00000 -0.00027 0.00013 -0.00014 3.12925 D119 -3.09652 0.00000 0.00058 0.00039 0.00097 -3.09555 D120 0.03556 0.00001 0.00046 0.00059 0.00105 0.03661 D121 -0.02030 -0.00004 -0.00108 0.00097 -0.00011 -0.02041 D122 -3.14132 -0.00001 -0.00034 0.00005 -0.00029 3.14158 D123 0.01694 0.00003 0.00090 -0.00069 0.00021 0.01715 D124 -3.11514 0.00002 0.00102 -0.00089 0.00013 -3.11501 D125 3.13587 0.00000 0.00008 0.00033 0.00041 3.13628 D126 0.00379 -0.00001 0.00020 0.00013 0.00033 0.00413 D127 3.09411 -0.00001 -0.00080 -0.00063 -0.00143 3.09268 D128 -0.02468 0.00000 -0.00017 0.00010 -0.00007 -0.02475 D129 0.00535 0.00000 0.00013 -0.00010 0.00002 0.00537 D130 -3.11344 0.00000 0.00076 0.00063 0.00139 -3.11206 D131 -3.09015 0.00001 0.00083 0.00067 0.00150 -3.08865 D132 -0.00276 0.00001 -0.00011 0.00016 0.00005 -0.00271 D133 -0.00595 0.00000 -0.00008 -0.00003 -0.00011 -0.00606 D134 3.13561 0.00000 -0.00009 0.00013 0.00003 3.13564 D135 3.11217 -0.00001 -0.00073 -0.00078 -0.00151 3.11066 D136 -0.02946 0.00000 -0.00074 -0.00062 -0.00137 -0.03083 D137 0.00366 0.00001 -0.00001 0.00016 0.00015 0.00381 D138 3.13882 0.00000 -0.00009 0.00011 0.00002 3.13884 D139 -3.13789 0.00000 0.00000 0.00000 0.00000 -3.13789 D140 -0.00273 0.00000 -0.00007 -0.00005 -0.00013 -0.00286 D141 -0.00051 -0.00001 0.00007 -0.00018 -0.00011 -0.00063 D142 -3.13631 -0.00001 0.00014 -0.00014 0.00000 -3.13631 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.065668 0.001800 NO RMS Displacement 0.012104 0.001200 NO Predicted change in Energy=-4.081541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655578 0.405061 -0.156405 2 6 0 -0.301234 0.614594 0.110187 3 6 0 0.408499 -0.606988 -0.052600 4 7 0 -1.805494 -0.948827 -0.460079 5 8 0 -0.443143 -2.839566 -0.628155 6 6 0 -3.005575 -1.757369 -0.677257 7 6 0 -3.485242 -2.530493 0.570168 8 1 0 -2.740652 -2.479058 -1.455502 9 1 0 -3.804765 -1.129848 -1.073970 10 6 0 -4.650635 -3.447659 0.171871 11 1 0 -5.514187 -2.864624 -0.174994 12 1 0 -4.980632 -4.049943 1.025627 13 1 0 -4.363924 -4.135959 -0.631898 14 6 0 -3.870831 -1.613456 1.737438 15 1 0 -2.645386 -3.162418 0.884699 16 1 0 -4.725061 -0.975380 1.479231 17 1 0 -3.042271 -0.961930 2.035302 18 1 0 -4.153303 -2.209018 2.613375 19 6 0 0.659717 1.650798 0.416968 20 7 0 1.929815 0.989371 0.355488 21 6 0 1.770934 -0.377142 0.088135 22 8 0 0.552688 2.836744 0.729194 23 6 0 3.104876 1.704785 0.862732 24 6 0 3.605904 2.839805 -0.056647 25 1 0 2.814586 2.150080 1.821427 26 1 0 3.890879 0.974569 1.064767 27 6 0 4.724650 3.609991 0.659560 28 1 0 4.385112 4.009303 1.622438 29 1 0 5.066934 4.454253 0.050694 30 1 0 5.594015 2.966052 0.849797 31 6 0 4.060300 2.362285 -1.441543 32 1 0 2.756329 3.518022 -0.190760 33 1 0 4.994076 1.786942 -1.385411 34 1 0 4.253253 3.220217 -2.095811 35 1 0 3.301455 1.739267 -1.927451 36 6 0 2.854407 -1.329067 -0.022548 37 6 0 4.188159 -1.135750 -0.349914 38 16 0 2.546201 -3.040433 0.245145 39 6 0 4.197068 -3.436109 -0.054363 40 6 0 4.947474 -2.331904 -0.369480 41 1 0 4.600782 -0.172253 -0.612414 42 1 0 6.002887 -2.370812 -0.615531 43 6 0 -2.680927 1.423786 -0.157779 44 6 0 -2.489338 2.722238 0.294621 45 6 0 -3.625304 3.552820 0.133540 46 1 0 -1.541122 3.051985 0.706952 47 6 0 -4.684679 2.904719 -0.445650 48 1 0 -3.654633 4.593512 0.436601 49 16 0 -4.313174 1.255202 -0.801682 50 1 0 -5.666173 3.294708 -0.681041 51 6 0 -0.543273 -1.637919 -0.414006 52 1 0 4.520545 -4.467381 0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2155866 0.1137655 0.0785787 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2964.8998797284 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.66D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 -0.000013 -0.000125 Ang= -0.02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12835546 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004445 0.000008063 0.000081390 2 6 -0.000063514 -0.000000187 0.000055417 3 6 -0.000002371 -0.000013691 0.000072984 4 7 0.000024789 -0.000021899 -0.000093628 5 8 -0.000012277 0.000003887 0.000064105 6 6 -0.000020979 0.000002085 0.000052849 7 6 -0.000007781 0.000015973 -0.000010507 8 1 0.000019418 0.000010287 0.000014872 9 1 -0.000000805 -0.000008711 -0.000019134 10 6 0.000001530 -0.000009429 0.000004458 11 1 0.000003659 0.000001135 0.000004655 12 1 -0.000001789 -0.000000182 0.000004691 13 1 0.000001041 0.000001156 0.000004551 14 6 0.000000976 -0.000006854 0.000014472 15 1 0.000003796 -0.000008172 0.000012231 16 1 0.000006962 -0.000006262 0.000005342 17 1 -0.000006341 -0.000001072 0.000004373 18 1 0.000000438 0.000002435 0.000004716 19 6 0.000075501 -0.000042521 -0.000049175 20 7 -0.000100849 0.000099885 -0.000051973 21 6 0.000091117 -0.000094509 0.000099284 22 8 -0.000030258 0.000008498 -0.000008236 23 6 0.000017307 -0.000026095 0.000001713 24 6 0.000035828 0.000062892 -0.000025092 25 1 -0.000002926 -0.000007785 -0.000008841 26 1 0.000004965 0.000012087 0.000006357 27 6 -0.000012259 -0.000006685 0.000004918 28 1 0.000010920 0.000006036 0.000008631 29 1 -0.000007386 0.000000570 -0.000003442 30 1 0.000004081 0.000002324 -0.000004018 31 6 0.000031862 -0.000002626 0.000001277 32 1 0.000005201 -0.000016135 -0.000007474 33 1 -0.000034181 0.000028645 -0.000056548 34 1 -0.000002472 0.000006376 0.000003180 35 1 0.000026904 -0.000019526 0.000009643 36 6 -0.000074549 0.000105593 -0.000008840 37 6 0.000018127 -0.000029391 0.000009920 38 16 -0.000044271 -0.000103557 -0.000037949 39 6 0.000000248 0.000101806 0.000041339 40 6 0.000050181 -0.000045053 -0.000011076 41 1 -0.000007987 -0.000047756 0.000017666 42 1 -0.000004271 0.000009362 0.000001377 43 6 0.000017547 0.000018330 0.000002664 44 6 0.000001455 -0.000002192 -0.000022765 45 6 -0.000008452 0.000002853 -0.000008534 46 1 0.000001752 -0.000006371 0.000006788 47 6 0.000001271 -0.000000240 -0.000000069 48 1 0.000000506 -0.000000072 -0.000004745 49 16 0.000000882 0.000010474 -0.000029522 50 1 -0.000000254 -0.000000723 -0.000002637 51 6 -0.000012853 0.000013861 -0.000156991 52 1 0.000005006 -0.000006915 0.000005332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156991 RMS 0.000035347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107551 RMS 0.000024480 Search for a local minimum. Step number 17 out of a maximum of 305 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 10 11 12 13 14 15 16 17 DE= -4.21D-06 DEPred=-4.08D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 1.2520D+00 1.5436D-01 Trust test= 1.03D+00 RLast= 5.15D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00176 0.00231 0.00261 0.00296 0.00298 Eigenvalues --- 0.00325 0.00336 0.00624 0.00922 0.01295 Eigenvalues --- 0.01333 0.01384 0.01463 0.01491 0.01553 Eigenvalues --- 0.01621 0.01683 0.01717 0.01736 0.01806 Eigenvalues --- 0.01877 0.02003 0.02019 0.02075 0.02080 Eigenvalues --- 0.02114 0.02158 0.02180 0.02259 0.02266 Eigenvalues --- 0.02836 0.03418 0.03532 0.03809 0.04063 Eigenvalues --- 0.04517 0.04584 0.04627 0.04999 0.05011 Eigenvalues --- 0.05263 0.05345 0.05370 0.05378 0.05396 Eigenvalues --- 0.05402 0.05485 0.05491 0.05537 0.05554 Eigenvalues --- 0.06710 0.09752 0.09833 0.12864 0.13077 Eigenvalues --- 0.14430 0.15569 0.15990 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16005 Eigenvalues --- 0.16023 0.16032 0.16178 0.16642 0.17166 Eigenvalues --- 0.17303 0.17555 0.18961 0.22131 0.22191 Eigenvalues --- 0.22911 0.23762 0.23811 0.23910 0.24315 Eigenvalues --- 0.24724 0.24871 0.24886 0.24969 0.25062 Eigenvalues --- 0.25368 0.25624 0.26759 0.28215 0.28674 Eigenvalues --- 0.28886 0.28916 0.29009 0.29089 0.29288 Eigenvalues --- 0.29957 0.31932 0.32390 0.33890 0.33893 Eigenvalues --- 0.34026 0.34035 0.34059 0.34078 0.34080 Eigenvalues --- 0.34105 0.34106 0.34164 0.34164 0.34173 Eigenvalues --- 0.34189 0.34229 0.34328 0.34376 0.34456 Eigenvalues --- 0.34804 0.35187 0.35325 0.35475 0.35499 Eigenvalues --- 0.35748 0.35775 0.36097 0.36528 0.37168 Eigenvalues --- 0.37663 0.37778 0.38817 0.38884 0.40365 Eigenvalues --- 0.40852 0.41735 0.42534 0.43510 0.44021 Eigenvalues --- 0.44518 0.45166 0.45473 0.49040 0.49390 Eigenvalues --- 0.49485 0.64655 0.90598 0.90832 1.09532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.49437950D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95500 0.18072 -0.11215 0.03988 -0.06345 Iteration 1 RMS(Cart)= 0.00337224 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 -0.00002 -0.00008 -0.00005 -0.00013 2.63820 R2 2.63731 0.00004 0.00004 -0.00001 0.00003 2.63733 R3 2.73139 0.00001 0.00001 0.00002 0.00003 2.73142 R4 2.68746 0.00000 0.00001 0.00005 0.00005 2.68751 R5 2.73277 0.00000 0.00000 0.00003 0.00003 2.73279 R6 2.62452 0.00003 -0.00006 -0.00001 -0.00006 2.62445 R7 2.73802 0.00001 0.00004 0.00005 0.00009 2.73811 R8 2.76514 0.00000 0.00001 0.00002 0.00003 2.76517 R9 2.71896 -0.00002 0.00005 0.00004 0.00009 2.71904 R10 2.31431 -0.00001 -0.00002 -0.00001 -0.00003 2.31428 R11 2.91770 0.00003 0.00002 0.00005 0.00007 2.91777 R12 2.06723 -0.00001 -0.00001 -0.00004 -0.00005 2.06718 R13 2.06133 0.00000 -0.00002 0.00003 0.00001 2.06134 R14 2.90181 0.00000 0.00000 0.00000 0.00000 2.90181 R15 2.89822 0.00000 0.00001 0.00002 0.00002 2.89825 R16 2.07321 0.00001 0.00001 0.00003 0.00004 2.07325 R17 2.07523 0.00000 0.00000 -0.00001 -0.00001 2.07523 R18 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R19 2.07182 0.00000 0.00000 0.00000 -0.00001 2.07181 R20 2.07313 -0.00001 0.00000 -0.00001 -0.00001 2.07312 R21 2.06985 -0.00001 0.00000 -0.00002 -0.00003 2.06983 R22 2.07160 0.00000 0.00000 0.00001 0.00001 2.07161 R23 2.70859 -0.00002 0.00006 -0.00001 0.00005 2.70864 R24 2.32629 0.00001 -0.00004 -0.00001 -0.00005 2.32624 R25 2.64837 0.00011 -0.00002 0.00023 0.00021 2.64858 R26 2.77081 0.00007 -0.00001 0.00015 0.00014 2.77095 R27 2.73346 -0.00003 0.00002 -0.00025 -0.00023 2.73323 R28 2.91812 0.00009 -0.00006 0.00014 0.00008 2.91820 R29 2.07152 -0.00001 0.00001 0.00002 0.00004 2.07155 R30 2.06304 0.00000 0.00004 -0.00005 -0.00001 2.06302 R31 2.90166 0.00001 0.00000 0.00004 0.00004 2.90170 R32 2.89840 0.00003 -0.00002 0.00003 0.00001 2.89841 R33 2.06987 -0.00001 0.00001 -0.00001 0.00000 2.06987 R34 2.07170 0.00001 0.00000 0.00002 0.00001 2.07172 R35 2.07066 0.00000 0.00000 -0.00001 -0.00001 2.07065 R36 2.07581 0.00000 0.00000 0.00001 0.00000 2.07582 R37 2.07535 -0.00005 0.00002 -0.00002 0.00000 2.07536 R38 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R39 2.07018 -0.00001 0.00000 -0.00002 -0.00002 2.07016 R40 2.62082 0.00003 -0.00004 -0.00007 -0.00011 2.62071 R41 3.32475 0.00007 -0.00015 0.00057 0.00042 3.32517 R42 2.67763 -0.00001 0.00002 0.00002 0.00003 2.67767 R43 2.04186 -0.00005 0.00004 0.00003 0.00007 2.04192 R44 3.25759 0.00001 -0.00001 0.00007 0.00006 3.25765 R45 2.59222 -0.00004 0.00003 -0.00010 -0.00006 2.59215 R46 2.04503 0.00001 -0.00001 0.00000 -0.00001 2.04503 R47 2.04924 0.00000 0.00000 0.00001 0.00001 2.04925 R48 2.62349 -0.00001 -0.00002 -0.00006 -0.00008 2.62341 R49 3.33110 0.00001 -0.00002 -0.00002 -0.00004 3.33106 R50 2.67664 0.00000 0.00001 0.00004 0.00005 2.67669 R51 2.05091 0.00000 -0.00001 -0.00002 -0.00003 2.05088 R52 2.58953 0.00000 -0.00001 0.00000 -0.00001 2.58952 R53 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R54 3.26528 0.00000 0.00002 0.00003 0.00005 3.26533 R55 2.04478 0.00000 0.00000 0.00000 0.00000 2.04477 A1 1.86643 -0.00001 0.00003 0.00004 0.00007 1.86650 A2 2.19267 -0.00004 -0.00018 0.00011 -0.00007 2.19260 A3 2.22350 0.00006 0.00016 -0.00018 -0.00003 2.22347 A4 1.91065 0.00002 0.00001 0.00001 0.00002 1.91067 A5 2.48595 -0.00001 -0.00013 -0.00015 -0.00029 2.48565 A6 1.88404 -0.00001 0.00008 0.00002 0.00009 1.88413 A7 1.91327 0.00002 -0.00008 -0.00004 -0.00012 1.91315 A8 1.88800 -0.00001 0.00001 -0.00003 -0.00003 1.88797 A9 2.47744 -0.00001 0.00001 -0.00008 -0.00008 2.47736 A10 2.28689 0.00006 0.00002 -0.00013 -0.00012 2.28678 A11 1.94273 0.00000 -0.00002 -0.00003 -0.00005 1.94267 A12 2.04834 -0.00005 -0.00005 -0.00009 -0.00015 2.04820 A13 1.99497 0.00003 0.00001 0.00015 0.00016 1.99513 A14 1.84576 -0.00003 -0.00007 -0.00031 -0.00038 1.84538 A15 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0.00002 0.00001 -0.00290 D118 3.12925 0.00001 -0.00008 0.00035 0.00027 3.12952 D119 -3.09555 -0.00001 0.00015 -0.00004 0.00012 -3.09543 D120 0.03661 -0.00001 0.00008 0.00029 0.00037 0.03698 D121 -0.02041 -0.00002 0.00012 -0.00070 -0.00059 -0.02100 D122 3.14158 -0.00001 0.00002 -0.00034 -0.00033 3.14125 D123 0.01715 0.00002 -0.00009 0.00053 0.00044 0.01759 D124 -3.11501 0.00001 -0.00001 0.00020 0.00019 -3.11482 D125 3.13628 0.00000 0.00003 0.00013 0.00016 3.13644 D126 0.00413 -0.00001 0.00010 -0.00019 -0.00009 0.00403 D127 3.09268 0.00000 -0.00024 -0.00031 -0.00055 3.09213 D128 -0.02475 -0.00001 -0.00005 -0.00033 -0.00039 -0.02514 D129 0.00537 0.00001 0.00016 0.00028 0.00044 0.00581 D130 -3.11206 0.00000 0.00034 0.00026 0.00060 -3.11146 D131 -3.08865 0.00000 0.00024 0.00030 0.00054 -3.08811 D132 -0.00271 -0.00001 -0.00017 -0.00028 -0.00045 -0.00316 D133 -0.00606 0.00000 -0.00006 -0.00012 -0.00018 -0.00624 D134 3.13564 -0.00001 -0.00006 -0.00020 -0.00026 3.13538 D135 3.11066 0.00000 -0.00024 -0.00010 -0.00035 3.11031 D136 -0.03083 0.00000 -0.00024 -0.00018 -0.00042 -0.03125 D137 0.00381 0.00000 -0.00008 -0.00010 -0.00018 0.00363 D138 3.13884 0.00000 -0.00001 -0.00006 -0.00007 3.13877 D139 -3.13789 0.00000 -0.00007 -0.00002 -0.00010 -3.13799 D140 -0.00286 0.00000 -0.00001 0.00002 0.00001 -0.00285 D141 -0.00063 0.00001 0.00014 0.00022 0.00036 -0.00026 D142 -3.13631 0.00000 0.00008 0.00018 0.00027 -3.13605 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.022233 0.001800 NO RMS Displacement 0.003373 0.001200 NO Predicted change in Energy=-1.184295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656311 0.404598 -0.155859 2 6 0 -0.302205 0.613807 0.111826 3 6 0 0.407621 -0.607664 -0.051635 4 7 0 -1.806215 -0.949042 -0.460709 5 8 0 -0.443949 -2.839870 -0.628744 6 6 0 -3.006510 -1.758107 -0.674821 7 6 0 -3.482944 -2.531421 0.573771 8 1 0 -2.742753 -2.479788 -1.453434 9 1 0 -3.806956 -1.131183 -1.069957 10 6 0 -4.648824 -3.449135 0.178172 11 1 0 -5.513497 -2.866468 -0.166501 12 1 0 -4.976454 -4.051729 1.032621 13 1 0 -4.363688 -4.137121 -0.626421 14 6 0 -3.866228 -1.614679 1.742047 15 1 0 -2.642121 -3.163052 0.886378 16 1 0 -4.721064 -0.976670 1.485704 17 1 0 -3.037185 -0.963106 2.038411 18 1 0 -4.146858 -2.210460 2.618430 19 6 0 0.658768 1.650331 0.417515 20 7 0 1.929038 0.989285 0.354852 21 6 0 1.770042 -0.377501 0.088371 22 8 0 0.551492 2.836143 0.730065 23 6 0 3.104084 1.703761 0.863665 24 6 0 3.605347 2.840440 -0.053606 25 1 0 2.813739 2.147467 1.823102 26 1 0 3.889978 0.973104 1.064491 27 6 0 4.723433 3.609873 0.664486 28 1 0 4.383436 4.007063 1.628087 29 1 0 5.065378 4.455551 0.057405 30 1 0 5.593117 2.966041 0.853635 31 6 0 4.060713 2.365534 -1.439089 32 1 0 2.755525 3.518501 -0.186919 33 1 0 4.995473 1.791717 -1.383685 34 1 0 4.252356 3.224699 -2.092122 35 1 0 3.302982 1.741929 -1.925960 36 6 0 2.853590 -1.328977 -0.023803 37 6 0 4.186716 -1.134875 -0.352999 38 16 0 2.546468 -3.040893 0.243077 39 6 0 4.197334 -3.435311 -0.058277 40 6 0 4.946675 -2.330617 -0.374070 41 1 0 4.598335 -0.171002 -0.615840 42 1 0 6.001816 -2.368724 -0.621434 43 6 0 -2.681340 1.423668 -0.158184 44 6 0 -2.490927 2.721093 0.297520 45 6 0 -3.626050 3.552397 0.133999 46 1 0 -1.544067 3.049717 0.713801 47 6 0 -4.683453 2.905883 -0.450530 48 1 0 -3.656212 4.592422 0.439257 49 16 0 -4.311026 1.257074 -0.808994 50 1 0 -5.663957 3.296684 -0.688675 51 6 0 -0.543901 -1.638103 -0.415281 52 1 0 4.521713 -4.466335 -0.004561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2154615 0.1137940 0.0785970 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2964.8285314699 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.67D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 -0.000021 -0.000058 Ang= -0.01 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1909.12835589 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010076 0.000029672 0.000051276 2 6 -0.000060717 0.000001421 -0.000004939 3 6 0.000004245 0.000038262 0.000006774 4 7 0.000050619 -0.000004511 -0.000125956 5 8 0.000025550 0.000010195 -0.000072131 6 6 -0.000005391 -0.000029127 0.000004533 7 6 0.000018735 0.000010788 0.000010372 8 1 -0.000015580 -0.000011173 -0.000001888 9 1 -0.000004855 0.000001804 0.000017161 10 6 -0.000004350 0.000004061 -0.000004331 11 1 -0.000000344 -0.000001457 0.000002675 12 1 0.000001547 0.000000475 0.000004633 13 1 0.000000408 -0.000001810 0.000005656 14 6 0.000002319 0.000008728 -0.000011192 15 1 -0.000004316 0.000007558 0.000001042 16 1 -0.000007661 0.000011811 -0.000005359 17 1 0.000003070 0.000003995 -0.000002484 18 1 -0.000001684 0.000004425 0.000000976 19 6 0.000080421 -0.000022072 -0.000036153 20 7 -0.000082572 -0.000000105 0.000042680 21 6 0.000055807 -0.000045421 -0.000034169 22 8 -0.000018727 0.000003214 0.000001815 23 6 0.000010274 0.000017696 -0.000012069 24 6 0.000015814 0.000066391 -0.000003632 25 1 -0.000003756 -0.000013983 -0.000008070 26 1 0.000006430 0.000013832 0.000014243 27 6 -0.000017116 -0.000018568 0.000005578 28 1 0.000007255 0.000004589 0.000002612 29 1 -0.000005642 -0.000000473 -0.000007191 30 1 0.000001978 0.000004768 -0.000000309 31 6 0.000032380 -0.000001408 0.000006281 32 1 0.000013569 -0.000010033 -0.000020759 33 1 -0.000036389 0.000009555 -0.000038837 34 1 -0.000004590 0.000004533 -0.000000857 35 1 0.000014266 -0.000012140 0.000002473 36 6 -0.000075280 -0.000000477 -0.000045367 37 6 0.000060451 -0.000017485 0.000001080 38 16 -0.000012029 -0.000003080 0.000000843 39 6 -0.000002960 0.000069150 0.000008161 40 6 0.000058487 0.000008170 0.000003843 41 1 -0.000005090 -0.000062358 0.000029986 42 1 -0.000008489 -0.000002936 0.000003917 43 6 0.000015912 -0.000000025 -0.000008741 44 6 -0.000002627 -0.000000094 0.000009671 45 6 -0.000004872 -0.000001145 -0.000001672 46 1 -0.000003250 -0.000005607 -0.000005223 47 6 0.000003846 -0.000000596 -0.000011681 48 1 0.000000447 0.000000121 -0.000007195 49 16 -0.000003128 -0.000030234 0.000007158 50 1 0.000001010 -0.000000330 -0.000006904 51 6 -0.000090679 -0.000021408 0.000227680 52 1 -0.000012823 -0.000017158 0.000003991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227680 RMS 0.000031977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110389 RMS 0.000022774 Search for a local minimum. Step number 18 out of a maximum of 305 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 10 11 12 13 14 15 16 17 18 DE= -4.29D-07 DEPred=-1.18D-06 R= 3.62D-01 Trust test= 3.62D-01 RLast= 1.81D-02 DXMaxT set to 7.44D-01 ITU= 0 1 1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00169 0.00234 0.00255 0.00296 0.00297 Eigenvalues --- 0.00327 0.00329 0.00523 0.00928 0.01297 Eigenvalues --- 0.01340 0.01384 0.01464 0.01514 0.01557 Eigenvalues --- 0.01621 0.01684 0.01719 0.01790 0.01809 Eigenvalues --- 0.01999 0.02016 0.02023 0.02077 0.02114 Eigenvalues --- 0.02132 0.02165 0.02258 0.02264 0.02760 Eigenvalues --- 0.02885 0.03469 0.03509 0.03806 0.04403 Eigenvalues --- 0.04535 0.04582 0.04851 0.05011 0.05056 Eigenvalues --- 0.05255 0.05351 0.05361 0.05389 0.05397 Eigenvalues --- 0.05411 0.05485 0.05491 0.05538 0.05561 Eigenvalues --- 0.06577 0.09795 0.09838 0.12829 0.13077 Eigenvalues --- 0.14441 0.15576 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16022 0.16036 0.16174 0.16809 0.17260 Eigenvalues --- 0.17308 0.17557 0.18649 0.22132 0.22294 Eigenvalues --- 0.22850 0.23702 0.23797 0.23928 0.24279 Eigenvalues --- 0.24762 0.24853 0.24873 0.24967 0.25198 Eigenvalues --- 0.25231 0.25545 0.26768 0.28333 0.28674 Eigenvalues --- 0.28905 0.28920 0.29036 0.29091 0.29418 Eigenvalues --- 0.29713 0.31932 0.32402 0.33890 0.33893 Eigenvalues --- 0.34032 0.34036 0.34053 0.34078 0.34081 Eigenvalues --- 0.34106 0.34106 0.34164 0.34164 0.34169 Eigenvalues --- 0.34190 0.34209 0.34330 0.34369 0.34503 Eigenvalues --- 0.34819 0.35204 0.35325 0.35475 0.35500 Eigenvalues --- 0.35748 0.35777 0.36095 0.36542 0.37159 Eigenvalues --- 0.37378 0.37754 0.38810 0.38873 0.40310 Eigenvalues --- 0.40991 0.41735 0.42511 0.43761 0.43986 Eigenvalues --- 0.44490 0.45161 0.45568 0.49211 0.49423 Eigenvalues --- 0.49818 0.67187 0.90635 0.90844 1.13075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.87912337D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74633 0.37594 -0.05168 -0.04608 -0.02450 Iteration 1 RMS(Cart)= 0.00146250 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63820 -0.00001 -0.00001 -0.00007 -0.00008 2.63812 R2 2.63733 0.00000 -0.00001 0.00003 0.00002 2.63735 R3 2.73142 -0.00003 0.00000 -0.00003 -0.00003 2.73139 R4 2.68751 -0.00001 0.00000 0.00000 0.00000 2.68751 R5 2.73279 0.00000 -0.00001 -0.00002 -0.00003 2.73276 R6 2.62445 0.00003 -0.00002 0.00011 0.00010 2.62455 R7 2.73811 0.00002 0.00000 0.00003 0.00003 2.73814 R8 2.76517 0.00001 0.00000 0.00004 0.00004 2.76521 R9 2.71904 -0.00004 0.00002 -0.00005 -0.00003 2.71901 R10 2.31428 0.00000 0.00000 0.00002 0.00002 2.31430 R11 2.91777 -0.00004 -0.00002 -0.00002 -0.00004 2.91773 R12 2.06718 0.00001 0.00001 -0.00001 -0.00001 2.06717 R13 2.06134 0.00000 -0.00001 0.00000 -0.00001 2.06134 R14 2.90181 0.00000 0.00000 0.00001 0.00001 2.90181 R15 2.89825 -0.00001 0.00000 0.00000 0.00000 2.89825 R16 2.07325 -0.00001 -0.00001 0.00000 0.00000 2.07325 R17 2.07523 0.00000 0.00000 0.00000 0.00000 2.07522 R18 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R19 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R20 2.07312 0.00001 0.00001 0.00001 0.00001 2.07313 R21 2.06983 0.00000 0.00000 -0.00001 0.00000 2.06982 R22 2.07161 0.00000 0.00000 0.00000 0.00000 2.07160 R23 2.70864 -0.00002 0.00003 -0.00007 -0.00004 2.70860 R24 2.32624 0.00001 -0.00001 -0.00001 -0.00002 2.32622 R25 2.64858 0.00007 -0.00003 0.00015 0.00013 2.64871 R26 2.77095 0.00005 -0.00003 0.00009 0.00005 2.77100 R27 2.73323 0.00002 0.00002 -0.00010 -0.00008 2.73315 R28 2.91820 0.00006 -0.00005 0.00014 0.00008 2.91828 R29 2.07155 -0.00001 0.00001 -0.00003 -0.00002 2.07153 R30 2.06302 0.00000 0.00001 -0.00003 -0.00002 2.06300 R31 2.90170 -0.00001 0.00000 -0.00001 -0.00001 2.90169 R32 2.89841 0.00002 -0.00003 0.00005 0.00002 2.89843 R33 2.06987 -0.00001 0.00001 -0.00001 0.00000 2.06987 R34 2.07172 0.00000 -0.00001 0.00002 0.00001 2.07173 R35 2.07065 0.00000 0.00000 0.00000 0.00000 2.07064 R36 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 R37 2.07536 -0.00004 0.00003 -0.00008 -0.00005 2.07531 R38 2.07125 0.00000 0.00000 0.00001 0.00000 2.07125 R39 2.07016 -0.00001 0.00001 -0.00003 -0.00002 2.07015 R40 2.62071 0.00007 -0.00002 0.00008 0.00006 2.62077 R41 3.32517 -0.00002 -0.00004 0.00033 0.00028 3.32545 R42 2.67767 -0.00002 0.00001 -0.00003 -0.00002 2.67765 R43 2.04192 -0.00006 0.00002 -0.00005 -0.00004 2.04189 R44 3.25765 0.00000 0.00000 0.00000 0.00000 3.25764 R45 2.59215 -0.00001 0.00001 -0.00005 -0.00004 2.59212 R46 2.04503 0.00001 -0.00001 0.00003 0.00002 2.04505 R47 2.04925 -0.00001 0.00001 -0.00001 -0.00001 2.04924 R48 2.62341 -0.00001 0.00000 -0.00003 -0.00004 2.62337 R49 3.33106 0.00000 -0.00001 0.00000 -0.00001 3.33105 R50 2.67669 0.00000 0.00000 0.00001 0.00002 2.67670 R51 2.05088 -0.00001 0.00000 -0.00001 -0.00002 2.05086 R52 2.58952 0.00000 0.00000 0.00000 0.00000 2.58951 R53 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R54 3.26533 0.00000 0.00000 0.00002 0.00002 3.26535 R55 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 A1 1.86650 0.00001 0.00001 0.00001 0.00002 1.86652 A2 2.19260 0.00006 0.00001 -0.00003 -0.00002 2.19258 A3 2.22347 -0.00007 -0.00001 -0.00001 -0.00002 2.22345 A4 1.91067 0.00000 -0.00001 0.00005 0.00005 1.91071 A5 2.48565 0.00002 -0.00001 -0.00011 -0.00012 2.48553 A6 1.88413 -0.00002 0.00002 0.00000 0.00002 1.88415 A7 1.91315 0.00003 -0.00002 0.00004 0.00002 1.91317 A8 1.88797 -0.00001 0.00000 -0.00008 -0.00008 1.88789 A9 2.47736 -0.00002 0.00001 -0.00001 -0.00001 2.47735 A10 2.28678 -0.00005 -0.00004 -0.00006 -0.00010 2.28668 A11 1.94267 0.00000 -0.00001 -0.00004 -0.00005 1.94262 A12 2.04820 0.00005 0.00005 -0.00006 -0.00002 2.04818 A13 1.99513 -0.00003 -0.00004 0.00002 -0.00002 1.99511 A14 1.84538 0.00002 0.00010 -0.00005 0.00005 1.84542 A15 1.91469 0.00001 -0.00004 0.00005 0.00000 1.91469 A16 1.89607 0.00002 0.00008 0.00001 0.00009 1.89616 A17 1.93302 -0.00002 -0.00010 -0.00005 -0.00014 1.93287 A18 1.87367 0.00000 0.00002 0.00001 0.00003 1.87370 A19 1.90210 0.00001 0.00001 -0.00003 -0.00003 1.90207 A20 1.97549 -0.00003 -0.00008 0.00000 -0.00008 1.97540 A21 1.85697 0.00001 0.00002 0.00005 0.00007 1.85703 A22 1.94306 0.00002 0.00000 0.00001 0.00000 1.94307 A23 1.88727 -0.00001 0.00003 -0.00002 0.00001 1.88728 A24 1.89506 0.00001 0.00004 0.00001 0.00004 1.89510 A25 1.94076 0.00000 0.00001 -0.00001 0.00000 1.94076 A26 1.93350 0.00000 -0.00001 0.00001 0.00000 1.93351 A27 1.94618 0.00000 0.00000 -0.00001 -0.00001 1.94617 A28 1.87666 0.00000 0.00000 0.00000 0.00000 1.87667 A29 1.88325 0.00000 0.00000 0.00000 0.00000 1.88325 A30 1.88068 0.00000 0.00000 0.00000 0.00000 1.88068 A31 1.94375 0.00000 -0.00001 0.00000 -0.00001 1.94374 A32 1.95253 -0.00001 -0.00001 0.00001 0.00000 1.95254 A33 1.92633 0.00000 0.00001 0.00001 0.00001 1.92634 A34 1.88289 0.00000 0.00000 0.00000 -0.00001 1.88288 A35 1.87905 0.00000 0.00000 0.00000 0.00000 1.87905 A36 1.87628 0.00000 0.00001 -0.00001 0.00000 1.87628 A37 1.82255 0.00003 -0.00003 0.00004 0.00001 1.82256 A38 2.32706 -0.00004 0.00004 -0.00012 -0.00008 2.32698 A39 2.13246 0.00001 -0.00001 0.00009 0.00008 2.13253 A40 1.93641 0.00000 0.00000 0.00004 0.00004 1.93645 A41 2.06042 -0.00006 -0.00003 -0.00005 -0.00008 2.06034 A42 2.25499 0.00006 0.00001 0.00005 0.00006 2.25505 A43 1.86719 -0.00004 0.00002 -0.00011 -0.00009 1.86710 A44 2.23710 -0.00007 0.00001 -0.00005 -0.00005 2.23705 A45 2.17886 0.00011 -0.00002 0.00016 0.00013 2.17899 A46 1.99617 0.00005 -0.00009 0.00014 0.00005 1.99622 A47 1.86364 -0.00003 0.00006 -0.00020 -0.00014 1.86350 A48 1.89083 -0.00001 -0.00003 0.00017 0.00015 1.89098 A49 1.88380 -0.00002 0.00001 -0.00010 -0.00009 1.88371 A50 1.94791 0.00000 0.00001 0.00009 0.00010 1.94801 A51 1.87608 0.00000 0.00004 -0.00013 -0.00009 1.87599 A52 1.90436 -0.00003 0.00001 -0.00006 -0.00004 1.90432 A53 1.98780 0.00004 -0.00004 0.00015 0.00010 1.98790 A54 1.85055 0.00000 0.00003 -0.00010 -0.00006 1.85049 A55 1.94058 0.00001 -0.00002 0.00008 0.00005 1.94063 A56 1.88774 0.00001 -0.00001 0.00003 0.00002 1.88776 A57 1.88818 -0.00002 0.00003 -0.00011 -0.00008 1.88810 A58 1.94633 0.00001 -0.00004 0.00011 0.00007 1.94641 A59 1.93357 -0.00001 0.00002 -0.00006 -0.00004 1.93353 A60 1.94263 0.00001 0.00000 -0.00001 -0.00001 1.94261 A61 1.87983 0.00000 0.00001 -0.00001 0.00000 1.87982 A62 1.88235 -0.00001 0.00001 -0.00003 -0.00002 1.88233 A63 1.87621 0.00000 0.00000 0.00000 0.00000 1.87621 A64 1.94863 0.00005 -0.00011 0.00030 0.00018 1.94881 A65 1.92559 -0.00002 0.00004 -0.00011 -0.00008 1.92552 A66 1.95236 0.00000 0.00000 -0.00001 -0.00001 1.95235 A67 1.86586 -0.00001 0.00002 -0.00001 0.00001 1.86587 A68 1.88991 -0.00003 0.00007 -0.00020 -0.00013 1.88978 A69 1.87797 0.00001 -0.00002 0.00003 0.00002 1.87798 A70 2.27377 0.00010 -0.00006 0.00013 0.00007 2.27384 A71 2.09150 -0.00007 0.00003 0.00001 0.00004 2.09155 A72 1.91766 -0.00003 0.00003 -0.00013 -0.00011 1.91756 A73 1.98339 0.00003 -0.00004 0.00015 0.00012 1.98351 A74 2.15170 0.00000 -0.00002 0.00005 0.00004 2.15174 A75 2.14699 -0.00003 0.00005 -0.00021 -0.00016 2.14683 A76 1.59973 0.00000 0.00002 -0.00007 -0.00004 1.59969 A77 1.95965 0.00004 -0.00005 0.00017 0.00012 1.95978 A78 2.09019 -0.00003 0.00003 -0.00008 -0.00005 2.09014 A79 2.23312 0.00000 0.00002 -0.00009 -0.00007 2.23305 A80 1.96405 -0.00004 0.00004 -0.00012 -0.00007 1.96398 A81 2.15903 0.00002 -0.00001 -0.00001 -0.00002 2.15902 A82 2.16006 0.00002 -0.00004 0.00013 0.00009 2.16015 A83 2.16653 0.00004 0.00001 0.00005 0.00006 2.16659 A84 2.20136 -0.00005 -0.00001 -0.00009 -0.00010 2.20126 A85 1.91381 0.00001 0.00001 0.00003 0.00004 1.91385 A86 1.98306 -0.00001 0.00000 -0.00001 -0.00002 1.98304 A87 2.12771 0.00000 0.00001 -0.00002 -0.00001 2.12770 A88 2.17214 0.00001 -0.00001 0.00004 0.00003 2.17217 A89 1.97223 0.00000 0.00000 -0.00001 0.00000 1.97223 A90 2.15641 0.00000 0.00000 0.00000 0.00000 2.15641 A91 2.15454 0.00000 0.00000 0.00001 0.00000 2.15454 A92 1.95236 0.00000 0.00000 0.00001 0.00001 1.95237 A93 2.24301 0.00000 0.00000 -0.00001 -0.00001 2.24300 A94 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A95 1.60329 -0.00001 0.00000 -0.00003 -0.00003 1.60327 A96 1.81675 0.00001 -0.00001 0.00006 0.00006 1.81680 A97 2.32955 -0.00002 0.00001 -0.00004 -0.00003 2.32952 A98 2.13654 0.00001 0.00002 0.00000 0.00001 2.13655 D1 0.02050 -0.00001 0.00013 -0.00034 -0.00022 0.02028 D2 3.06702 -0.00002 0.00010 -0.00129 -0.00119 3.06583 D3 -3.08550 0.00000 -0.00006 0.00034 0.00028 -3.08522 D4 -0.03898 -0.00001 -0.00009 -0.00061 -0.00070 -0.03967 D5 3.00796 0.00002 0.00006 -0.00095 -0.00089 3.00707 D6 -0.01531 0.00004 0.00007 0.00076 0.00083 -0.01448 D7 -0.17005 0.00001 0.00025 -0.00165 -0.00140 -0.17145 D8 3.08987 0.00003 0.00026 0.00006 0.00032 3.09019 D9 -0.17202 -0.00001 0.00019 -0.00121 -0.00102 -0.17304 D10 2.90512 0.00000 0.00026 -0.00139 -0.00113 2.90398 D11 3.01243 0.00000 -0.00004 -0.00038 -0.00042 3.01201 D12 -0.19362 0.00001 0.00003 -0.00057 -0.00053 -0.19415 D13 3.04294 -0.00002 -0.00037 -0.00066 -0.00104 3.04190 D14 -0.01823 -0.00002 -0.00028 -0.00018 -0.00046 -0.01869 D15 -0.03776 -0.00002 -0.00035 -0.00005 -0.00040 -0.03816 D16 -3.09893 -0.00001 -0.00026 0.00043 0.00018 -3.09875 D17 -2.99896 0.00002 0.00025 0.00076 0.00102 -2.99794 D18 0.19435 0.00001 0.00021 0.00067 0.00089 0.19524 D19 0.04842 0.00001 0.00022 -0.00018 0.00005 0.04847 D20 -3.04146 0.00000 0.00018 -0.00026 -0.00008 -3.04154 D21 0.01026 0.00002 0.00033 0.00026 0.00059 0.01085 D22 -3.12122 0.00000 0.00003 0.00042 0.00045 -3.12077 D23 3.02771 0.00002 0.00018 -0.00048 -0.00030 3.02741 D24 -0.10377 -0.00001 -0.00012 -0.00032 -0.00044 -0.10421 D25 0.00841 0.00004 0.00030 0.00061 0.00091 0.00933 D26 -3.10404 -0.00004 -0.00051 -0.00046 -0.00097 -3.10500 D27 -3.01011 0.00004 0.00045 0.00134 0.00180 -3.00832 D28 0.16062 -0.00004 -0.00035 0.00027 -0.00008 0.16054 D29 -1.67579 0.00005 0.00052 0.00124 0.00176 -1.67403 D30 2.52270 0.00002 0.00038 0.00125 0.00163 2.52433 D31 0.50738 0.00001 0.00033 0.00124 0.00156 0.50895 D32 1.34166 0.00002 0.00050 -0.00055 -0.00005 1.34161 D33 -0.74303 0.00000 0.00036 -0.00055 -0.00018 -0.74322 D34 -2.75835 -0.00001 0.00031 -0.00056 -0.00025 -2.75860 D35 0.00419 -0.00005 -0.00023 -0.00085 -0.00108 0.00311 D36 3.12074 0.00002 0.00046 0.00007 0.00053 3.12127 D37 -3.03696 -0.00003 -0.00022 0.00060 0.00039 -3.03657 D38 0.07958 0.00004 0.00048 0.00152 0.00200 0.08158 D39 -3.03675 -0.00001 -0.00001 0.00046 0.00045 -3.03630 D40 1.07426 -0.00001 0.00005 0.00048 0.00053 1.07478 D41 -1.00558 -0.00001 0.00004 0.00044 0.00048 -1.00510 D42 -0.98079 0.00001 0.00014 0.00042 0.00056 -0.98022 D43 3.13022 0.00001 0.00020 0.00044 0.00064 3.13086 D44 1.05038 0.00001 0.00019 0.00040 0.00059 1.05097 D45 1.07298 0.00001 0.00015 0.00042 0.00057 1.07355 D46 -1.09920 0.00001 0.00021 0.00044 0.00065 -1.09855 D47 3.10415 0.00001 0.00020 0.00040 0.00060 3.10475 D48 -1.10725 0.00001 0.00006 -0.00007 -0.00001 -1.10725 D49 3.09004 0.00001 0.00006 -0.00008 -0.00001 3.09002 D50 0.99549 0.00001 0.00007 -0.00008 -0.00001 0.99548 D51 1.08389 -0.00001 -0.00004 -0.00009 -0.00013 1.08375 D52 -1.00201 -0.00002 -0.00004 -0.00010 -0.00014 -1.00215 D53 -3.09656 -0.00001 -0.00004 -0.00010 -0.00014 -3.09670 D54 -3.11895 0.00000 0.00002 -0.00009 -0.00007 -3.11902 D55 1.07834 0.00000 0.00002 -0.00010 -0.00008 1.07825 D56 -1.01621 0.00000 0.00002 -0.00010 -0.00008 -1.01629 D57 1.10659 0.00000 -0.00008 -0.00020 -0.00028 1.10630 D58 -1.00214 0.00000 -0.00007 -0.00020 -0.00027 -1.00241 D59 -3.09049 0.00000 -0.00008 -0.00020 -0.00028 -3.09077 D60 -1.04314 0.00000 -0.00003 -0.00016 -0.00019 -1.04333 D61 3.13132 0.00000 -0.00001 -0.00016 -0.00017 3.13115 D62 1.04297 0.00000 -0.00002 -0.00016 -0.00018 1.04279 D63 -3.11884 -0.00001 -0.00008 -0.00014 -0.00022 -3.11906 D64 1.05562 0.00000 -0.00007 -0.00014 -0.00021 1.05541 D65 -1.03273 0.00000 -0.00008 -0.00014 -0.00022 -1.03295 D66 -0.04366 0.00000 -0.00002 0.00035 0.00032 -0.04334 D67 -2.94337 -0.00002 0.00005 0.00017 0.00023 -2.94314 D68 3.05349 0.00001 0.00001 0.00041 0.00042 3.05392 D69 0.15379 -0.00001 0.00009 0.00024 0.00033 0.15412 D70 0.02178 -0.00001 -0.00019 -0.00038 -0.00057 0.02121 D71 -3.12950 0.00001 0.00010 -0.00054 -0.00044 -3.12994 D72 2.88708 -0.00001 -0.00029 -0.00020 -0.00049 2.88659 D73 -0.26419 0.00001 -0.00001 -0.00036 -0.00036 -0.26455 D74 -1.29370 0.00004 -0.00011 -0.00016 -0.00027 -1.29397 D75 0.78880 0.00002 -0.00010 -0.00035 -0.00045 0.78836 D76 2.80481 0.00001 -0.00003 -0.00052 -0.00055 2.80426 D77 2.14073 0.00003 0.00000 -0.00037 -0.00037 2.14036 D78 -2.05995 0.00002 0.00000 -0.00055 -0.00055 -2.06050 D79 -0.04394 0.00000 0.00007 -0.00072 -0.00065 -0.04459 D80 2.70193 0.00005 -0.00006 0.00280 0.00274 2.70467 D81 -0.41274 0.00003 -0.00012 0.00242 0.00231 -0.41044 D82 -0.42788 0.00002 -0.00041 0.00299 0.00258 -0.42530 D83 2.74063 0.00001 -0.00046 0.00261 0.00215 2.74278 D84 3.02501 -0.00002 0.00023 -0.00017 0.00006 3.02507 D85 -1.07863 -0.00001 0.00018 -0.00001 0.00017 -1.07846 D86 0.99556 -0.00002 0.00022 -0.00013 0.00009 0.99565 D87 0.95387 0.00000 0.00020 0.00007 0.00027 0.95414 D88 3.13342 0.00001 0.00014 0.00023 0.00038 3.13380 D89 -1.07557 0.00000 0.00018 0.00011 0.00029 -1.07528 D90 -1.10392 0.00001 0.00013 0.00024 0.00037 -1.10355 D91 1.07563 0.00002 0.00008 0.00040 0.00048 1.07611 D92 -3.13337 0.00001 0.00012 0.00028 0.00040 -3.13297 D93 -0.99834 0.00001 -0.00032 0.00073 0.00041 -0.99793 D94 -3.09196 0.00002 -0.00032 0.00072 0.00040 -3.09156 D95 1.10463 0.00002 -0.00033 0.00077 0.00043 1.10506 D96 3.07798 -0.00002 -0.00026 0.00053 0.00028 3.07825 D97 0.98436 -0.00002 -0.00025 0.00052 0.00026 0.98462 D98 -1.10224 -0.00001 -0.00027 0.00057 0.00030 -1.10194 D99 1.00722 0.00000 -0.00028 0.00061 0.00033 1.00755 D100 -1.08639 0.00000 -0.00027 0.00059 0.00032 -1.08608 D101 3.11019 0.00000 -0.00029 0.00064 0.00035 3.11054 D102 -1.22544 0.00000 0.00049 -0.00094 -0.00044 -1.22588 D103 2.98551 0.00000 0.00052 -0.00104 -0.00052 2.98499 D104 0.89564 0.00000 0.00051 -0.00100 -0.00049 0.89516 D105 0.93465 -0.00001 0.00046 -0.00084 -0.00038 0.93427 D106 -1.13759 -0.00001 0.00048 -0.00094 -0.00046 -1.13805 D107 3.05573 0.00000 0.00048 -0.00090 -0.00043 3.05530 D108 3.00514 0.00000 0.00046 -0.00083 -0.00037 3.00476 D109 0.93290 -0.00001 0.00048 -0.00093 -0.00045 0.93245 D110 -1.15697 0.00000 0.00047 -0.00089 -0.00042 -1.15738 D111 -3.12937 -0.00001 0.00024 -0.00029 -0.00004 -3.12941 D112 -0.03699 0.00000 0.00012 -0.00022 -0.00010 -0.03709 D113 -0.01260 0.00000 0.00029 0.00006 0.00036 -0.01225 D114 3.07978 0.00001 0.00016 0.00013 0.00030 3.08007 D115 3.13862 0.00001 -0.00034 0.00020 -0.00014 3.13848 D116 0.01887 0.00000 -0.00038 -0.00011 -0.00049 0.01837 D117 -0.00290 0.00000 -0.00001 0.00004 0.00003 -0.00287 D118 3.12952 0.00000 -0.00009 -0.00003 -0.00011 3.12940 D119 -3.09543 -0.00001 0.00012 -0.00004 0.00008 -3.09536 D120 0.03698 -0.00001 0.00004 -0.00011 -0.00006 0.03692 D121 -0.02100 0.00000 0.00038 0.00013 0.00052 -0.02048 D122 3.14125 0.00000 0.00011 0.00022 0.00033 3.14158 D123 0.01759 0.00000 -0.00028 -0.00012 -0.00041 0.01718 D124 -3.11482 0.00000 -0.00021 -0.00006 -0.00027 -3.11509 D125 3.13644 -0.00001 0.00002 -0.00022 -0.00020 3.13624 D126 0.00403 0.00000 0.00009 -0.00015 -0.00006 0.00398 D127 3.09213 0.00000 -0.00002 -0.00010 -0.00012 3.09201 D128 -0.02514 0.00000 0.00012 -0.00013 -0.00001 -0.02514 D129 0.00581 -0.00001 -0.00008 0.00007 -0.00002 0.00579 D130 -3.11146 -0.00001 0.00006 0.00004 0.00009 -3.11136 D131 -3.08811 0.00000 0.00002 0.00010 0.00012 -3.08799 D132 -0.00316 0.00001 0.00009 -0.00007 0.00002 -0.00314 D133 -0.00624 0.00000 0.00003 -0.00003 0.00000 -0.00624 D134 3.13538 0.00000 0.00006 -0.00004 0.00002 3.13540 D135 3.11031 0.00000 -0.00011 0.00000 -0.00011 3.11020 D136 -0.03125 0.00000 -0.00008 -0.00001 -0.00010 -0.03135 D137 0.00363 0.00001 0.00004 -0.00002 0.00002 0.00365 D138 3.13877 0.00000 0.00002 -0.00001 0.00001 3.13878 D139 -3.13799 0.00000 0.00001 -0.00001 0.00000 -3.13799 D140 -0.00285 0.00000 -0.00001 0.00001 -0.00001 -0.00286 D141 -0.00026 -0.00001 -0.00007 0.00005 -0.00002 -0.00029 D142 -3.13605 0.00000 -0.00005 0.00004 -0.00002 -3.13606 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010568 0.001800 NO RMS Displacement 0.001462 0.001200 NO Predicted change in Energy=-5.462062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656269 0.404091 -0.155270 2 6 0 -0.302314 0.613347 0.112922 3 6 0 0.407667 -0.608083 -0.050176 4 7 0 -1.806005 -0.949517 -0.460384 5 8 0 -0.443633 -2.840357 -0.627473 6 6 0 -3.006315 -1.758714 -0.674061 7 6 0 -3.483357 -2.530465 0.575238 8 1 0 -2.742391 -2.481277 -1.451792 9 1 0 -3.806578 -1.132136 -1.070103 10 6 0 -4.648744 -3.448995 0.180068 11 1 0 -5.513335 -2.867004 -0.165951 12 1 0 -4.976791 -4.050553 1.035088 13 1 0 -4.362886 -4.137959 -0.623430 14 6 0 -3.867710 -1.612149 1.741925 15 1 0 -2.642607 -3.161463 0.889311 16 1 0 -4.722378 -0.974557 1.483961 17 1 0 -3.038979 -0.960095 2.038098 18 1 0 -4.149046 -2.206734 2.618893 19 6 0 0.658521 1.650136 0.418073 20 7 0 1.928885 0.989315 0.355423 21 6 0 1.770169 -0.377589 0.089030 22 8 0 0.550994 2.836050 0.730106 23 6 0 3.103792 1.704186 0.864085 24 6 0 3.605031 2.840644 -0.053546 25 1 0 2.813093 2.148305 1.823213 26 1 0 3.889771 0.973824 1.065581 27 6 0 4.722971 3.610382 0.664435 28 1 0 4.383030 4.007511 1.628088 29 1 0 5.064602 4.456134 0.057284 30 1 0 5.592853 2.966784 0.853474 31 6 0 4.060457 2.365491 -1.438939 32 1 0 2.755120 3.518552 -0.187091 33 1 0 4.995468 1.792122 -1.383658 34 1 0 4.251517 3.224582 -2.092244 35 1 0 3.302981 1.741337 -1.925483 36 6 0 2.853789 -1.328859 -0.023640 37 6 0 4.187371 -1.134268 -0.350828 38 16 0 2.546465 -3.041360 0.240227 39 6 0 4.197594 -3.435177 -0.060461 40 6 0 4.947375 -2.329945 -0.373225 41 1 0 4.599422 -0.169990 -0.611414 42 1 0 6.002790 -2.367557 -0.619468 43 6 0 -2.681239 1.423197 -0.158368 44 6 0 -2.491367 2.720432 0.298043 45 6 0 -3.626272 3.551819 0.133368 46 1 0 -1.544998 3.048884 0.715552 47 6 0 -4.682935 2.905527 -0.452743 48 1 0 -3.656801 4.591740 0.438945 49 16 0 -4.310093 1.256820 -0.811300 50 1 0 -5.663122 3.296441 -0.692004 51 6 0 -0.543819 -1.638684 -0.413523 52 1 0 4.521889 -4.466327 -0.008464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2154718 0.1137944 0.0785999 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2964.8622498685 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.67D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000024 -0.000013 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. SCF Done: E(RB3LYP) = -1909.12835670 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009581 0.000032051 0.000008517 2 6 -0.000042258 -0.000012724 0.000017156 3 6 -0.000007342 0.000032394 0.000019814 4 7 0.000029725 -0.000030260 -0.000018605 5 8 0.000012112 -0.000000407 0.000020983 6 6 -0.000007021 -0.000014141 0.000017078 7 6 0.000005593 0.000010382 0.000002819 8 1 -0.000002431 -0.000004272 0.000001020 9 1 -0.000003315 0.000008800 0.000003538 10 6 -0.000002822 -0.000000391 0.000001280 11 1 -0.000000110 -0.000000027 0.000003173 12 1 -0.000000156 0.000000814 0.000004626 13 1 0.000000507 -0.000001284 0.000005891 14 6 0.000000784 0.000000514 -0.000003938 15 1 -0.000001217 0.000001642 0.000002836 16 1 -0.000002626 0.000006277 -0.000001952 17 1 0.000001689 0.000003920 -0.000000590 18 1 -0.000000780 0.000003606 0.000002094 19 6 0.000078967 -0.000020001 -0.000042482 20 7 -0.000053894 -0.000020858 0.000020206 21 6 0.000022016 -0.000038093 0.000036736 22 8 -0.000006354 0.000005609 0.000016238 23 6 -0.000002460 0.000039177 -0.000023812 24 6 0.000006855 0.000042444 0.000010461 25 1 -0.000002177 -0.000009454 -0.000002899 26 1 -0.000000862 0.000011329 0.000010139 27 6 -0.000012637 -0.000014285 -0.000001794 28 1 0.000002757 0.000002975 -0.000002745 29 1 -0.000000825 0.000001269 -0.000006119 30 1 0.000002832 0.000004938 0.000000317 31 6 0.000020426 0.000003310 0.000003313 32 1 0.000013949 -0.000010452 -0.000016274 33 1 -0.000021075 0.000003803 -0.000024550 34 1 -0.000002256 0.000001179 -0.000002448 35 1 0.000003799 -0.000008797 -0.000000037 36 6 -0.000052014 -0.000023004 0.000001384 37 6 0.000058070 -0.000010683 -0.000021922 38 16 -0.000008465 0.000025506 -0.000049141 39 6 0.000006778 0.000040212 0.000046656 40 6 0.000031337 0.000026283 -0.000010779 41 1 -0.000002197 -0.000055097 0.000018005 42 1 -0.000007759 -0.000007102 0.000000464 43 6 0.000004427 -0.000011140 -0.000008445 44 6 -0.000004897 0.000006033 0.000010879 45 6 -0.000003408 -0.000002626 -0.000001530 46 1 -0.000004321 -0.000002014 -0.000009601 47 6 0.000002432 -0.000000363 -0.000010453 48 1 -0.000000343 -0.000000078 -0.000007328 49 16 0.000000373 -0.000020740 0.000003134 50 1 0.000000406 -0.000000534 -0.000006953 51 6 -0.000044272 0.000017339 -0.000026172 52 1 -0.000015122 -0.000012979 0.000011813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078967 RMS 0.000018884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097002 RMS 0.000018478 Search for a local minimum. Step number 19 out of a maximum of 305 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 10 11 12 13 14 15 16 17 18 19 DE= -8.15D-07 DEPred=-5.46D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 8.20D-03 DXMaxT set to 7.44D-01 ITU= 0 0 1 1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00207 0.00226 0.00239 0.00296 0.00297 Eigenvalues --- 0.00327 0.00337 0.00411 0.00949 0.01296 Eigenvalues --- 0.01341 0.01373 0.01458 0.01532 0.01574 Eigenvalues --- 0.01627 0.01688 0.01702 0.01802 0.01859 Eigenvalues --- 0.02006 0.02020 0.02068 0.02078 0.02114 Eigenvalues --- 0.02158 0.02214 0.02258 0.02275 0.02692 Eigenvalues --- 0.03218 0.03484 0.03664 0.03818 0.04510 Eigenvalues --- 0.04576 0.04677 0.04937 0.05015 0.05033 Eigenvalues --- 0.05216 0.05346 0.05362 0.05390 0.05395 Eigenvalues --- 0.05411 0.05487 0.05492 0.05537 0.05543 Eigenvalues --- 0.06473 0.09803 0.09862 0.12814 0.13087 Eigenvalues --- 0.14446 0.15816 0.15895 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16022 0.16027 0.16051 0.16799 0.17257 Eigenvalues --- 0.17331 0.17533 0.18916 0.22132 0.22341 Eigenvalues --- 0.22826 0.23349 0.23784 0.24041 0.24306 Eigenvalues --- 0.24697 0.24850 0.24872 0.24967 0.25098 Eigenvalues --- 0.25235 0.25686 0.26800 0.28320 0.28675 Eigenvalues --- 0.28902 0.28915 0.29046 0.29091 0.29301 Eigenvalues --- 0.29775 0.31930 0.32449 0.33890 0.33894 Eigenvalues --- 0.34012 0.34035 0.34062 0.34078 0.34082 Eigenvalues --- 0.34106 0.34107 0.34125 0.34164 0.34167 Eigenvalues --- 0.34189 0.34214 0.34332 0.34363 0.34515 Eigenvalues --- 0.34809 0.35192 0.35324 0.35475 0.35480 Eigenvalues --- 0.35748 0.35751 0.36089 0.36515 0.36866 Eigenvalues --- 0.37189 0.37826 0.38822 0.38909 0.40246 Eigenvalues --- 0.41305 0.41740 0.42518 0.43797 0.44046 Eigenvalues --- 0.44446 0.45174 0.45816 0.49210 0.49432 Eigenvalues --- 0.49762 0.69568 0.90681 0.90856 1.11709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.53924578D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42051 -0.26974 -0.21638 -0.00110 0.06671 Iteration 1 RMS(Cart)= 0.00203053 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63812 0.00001 -0.00002 -0.00006 -0.00008 2.63804 R2 2.63735 0.00000 0.00001 0.00003 0.00003 2.63738 R3 2.73139 -0.00002 -0.00002 -0.00003 -0.00005 2.73134 R4 2.68751 -0.00001 0.00001 -0.00004 -0.00004 2.68747 R5 2.73276 0.00001 0.00000 0.00000 0.00000 2.73276 R6 2.62455 0.00002 0.00005 0.00011 0.00016 2.62471 R7 2.73814 0.00001 0.00001 0.00001 0.00003 2.73817 R8 2.76521 0.00000 0.00001 0.00004 0.00005 2.76526 R9 2.71901 -0.00004 -0.00003 -0.00008 -0.00010 2.71891 R10 2.31430 0.00000 0.00001 0.00003 0.00004 2.31434 R11 2.91773 -0.00002 -0.00001 -0.00005 -0.00006 2.91767 R12 2.06717 0.00000 -0.00001 0.00000 0.00000 2.06717 R13 2.06134 0.00001 0.00001 -0.00001 0.00000 2.06133 R14 2.90181 0.00000 0.00000 0.00001 0.00002 2.90183 R15 2.89825 0.00000 0.00000 -0.00001 -0.00001 2.89823 R16 2.07325 0.00000 0.00000 -0.00001 0.00000 2.07324 R17 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 R18 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R19 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R20 2.07313 0.00001 0.00000 0.00002 0.00002 2.07315 R21 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 R22 2.07160 0.00000 0.00000 0.00000 0.00000 2.07160 R23 2.70860 -0.00003 -0.00003 -0.00010 -0.00013 2.70847 R24 2.32622 0.00001 0.00000 -0.00001 -0.00001 2.32621 R25 2.64871 0.00005 0.00006 0.00009 0.00015 2.64886 R26 2.77100 0.00003 0.00004 0.00003 0.00007 2.77107 R27 2.73315 0.00002 -0.00005 -0.00005 -0.00010 2.73305 R28 2.91828 0.00003 0.00007 0.00001 0.00008 2.91836 R29 2.07153 -0.00001 -0.00001 -0.00001 -0.00002 2.07151 R30 2.06300 0.00000 -0.00001 -0.00002 -0.00003 2.06297 R31 2.90169 -0.00001 -0.00001 -0.00003 -0.00004 2.90165 R32 2.89843 0.00001 0.00003 0.00000 0.00003 2.89847 R33 2.06987 -0.00002 -0.00001 -0.00002 -0.00002 2.06985 R34 2.07173 0.00000 0.00001 0.00000 0.00001 2.07174 R35 2.07064 0.00000 0.00000 0.00001 0.00000 2.07065 R36 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 R37 2.07531 -0.00002 -0.00004 -0.00003 -0.00007 2.07524 R38 2.07125 0.00000 0.00000 0.00000 0.00001 2.07126 R39 2.07015 0.00000 -0.00001 0.00001 0.00000 2.07014 R40 2.62077 0.00007 0.00004 0.00011 0.00016 2.62093 R41 3.32545 -0.00004 0.00013 0.00013 0.00026 3.32571 R42 2.67765 -0.00002 -0.00001 -0.00004 -0.00006 2.67759 R43 2.04189 -0.00005 -0.00002 -0.00006 -0.00008 2.04180 R44 3.25764 -0.00001 0.00000 -0.00005 -0.00005 3.25759 R45 2.59212 0.00000 -0.00002 0.00000 -0.00002 2.59210 R46 2.04505 0.00001 0.00001 0.00002 0.00003 2.04508 R47 2.04924 -0.00001 -0.00001 -0.00002 -0.00002 2.04922 R48 2.62337 0.00000 -0.00001 -0.00002 -0.00003 2.62334 R49 3.33105 0.00000 0.00000 -0.00001 -0.00001 3.33104 R50 2.67670 0.00000 0.00001 0.00001 0.00002 2.67672 R51 2.05086 -0.00001 0.00000 -0.00003 -0.00003 2.05083 R52 2.58951 0.00000 0.00000 0.00000 0.00000 2.58951 R53 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R54 3.26535 0.00000 0.00001 0.00002 0.00002 3.26538 R55 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 A1 1.86652 0.00000 0.00001 0.00000 0.00001 1.86653 A2 2.19258 0.00007 0.00004 0.00006 0.00010 2.19268 A3 2.22345 -0.00007 -0.00006 -0.00005 -0.00011 2.22334 A4 1.91071 -0.00001 0.00001 0.00003 0.00004 1.91075 A5 2.48553 0.00003 -0.00002 -0.00004 -0.00006 2.48547 A6 1.88415 -0.00003 -0.00001 -0.00001 -0.00002 1.88413 A7 1.91317 0.00003 0.00002 0.00005 0.00007 1.91324 A8 1.88789 0.00000 -0.00003 -0.00004 -0.00007 1.88782 A9 2.47735 -0.00003 -0.00002 -0.00002 -0.00004 2.47731 A10 2.28668 -0.00004 -0.00005 -0.00012 -0.00016 2.28652 A11 1.94262 0.00000 -0.00001 -0.00004 -0.00005 1.94257 A12 2.04818 0.00004 -0.00001 0.00008 0.00007 2.04825 A13 1.99511 0.00000 0.00001 -0.00001 0.00001 1.99512 A14 1.84542 0.00001 -0.00002 0.00011 0.00008 1.84551 A15 1.91469 0.00000 0.00001 -0.00010 -0.00009 1.91460 A16 1.89616 0.00001 0.00000 0.00014 0.00015 1.89631 A17 1.93287 0.00000 -0.00001 -0.00015 -0.00017 1.93271 A18 1.87370 0.00000 0.00001 0.00003 0.00004 1.87375 A19 1.90207 0.00000 -0.00002 0.00001 -0.00001 1.90206 A20 1.97540 -0.00001 0.00000 -0.00012 -0.00011 1.97529 A21 1.85703 0.00000 0.00002 0.00006 0.00008 1.85711 A22 1.94307 0.00000 0.00000 -0.00001 0.00000 1.94306 A23 1.88728 0.00000 -0.00001 0.00002 0.00001 1.88729 A24 1.89510 0.00000 0.00000 0.00005 0.00005 1.89515 A25 1.94076 0.00000 0.00000 0.00001 0.00000 1.94077 A26 1.93351 0.00000 0.00001 0.00000 0.00001 1.93351 A27 1.94617 0.00000 -0.00001 -0.00001 -0.00001 1.94615 A28 1.87667 0.00000 0.00000 0.00000 0.00000 1.87667 A29 1.88325 0.00000 0.00000 0.00001 0.00001 1.88326 A30 1.88068 0.00000 0.00000 0.00000 0.00000 1.88069 A31 1.94374 0.00000 0.00000 -0.00001 -0.00001 1.94373 A32 1.95254 0.00000 0.00000 -0.00001 -0.00001 1.95253 A33 1.92634 0.00000 0.00000 0.00002 0.00002 1.92636 A34 1.88288 0.00000 0.00000 -0.00002 -0.00002 1.88287 A35 1.87905 0.00000 0.00000 0.00001 0.00001 1.87906 A36 1.87628 0.00000 0.00000 0.00001 0.00000 1.87628 A37 1.82256 0.00003 0.00002 0.00001 0.00004 1.82260 A38 2.32698 -0.00002 -0.00005 -0.00008 -0.00013 2.32685 A39 2.13253 -0.00001 0.00003 0.00004 0.00007 2.13261 A40 1.93645 0.00000 0.00002 0.00007 0.00008 1.93653 A41 2.06034 -0.00007 -0.00001 -0.00020 -0.00021 2.06013 A42 2.25505 0.00007 0.00002 0.00025 0.00027 2.25532 A43 1.86710 -0.00003 -0.00005 -0.00012 -0.00016 1.86693 A44 2.23705 -0.00007 -0.00003 -0.00006 -0.00009 2.23696 A45 2.17899 0.00010 0.00008 0.00018 0.00025 2.17924 A46 1.99622 0.00004 0.00009 0.00004 0.00012 1.99635 A47 1.86350 -0.00002 -0.00011 -0.00001 -0.00012 1.86339 A48 1.89098 -0.00001 0.00008 0.00001 0.00009 1.89107 A49 1.88371 -0.00001 -0.00003 -0.00004 -0.00007 1.88363 A50 1.94801 0.00000 0.00002 0.00007 0.00010 1.94810 A51 1.87599 0.00000 -0.00006 -0.00008 -0.00015 1.87584 A52 1.90432 -0.00002 -0.00003 -0.00001 -0.00004 1.90428 A53 1.98790 0.00002 0.00006 0.00006 0.00012 1.98803 A54 1.85049 0.00000 -0.00004 0.00000 -0.00004 1.85045 A55 1.94063 0.00000 0.00003 0.00007 0.00011 1.94074 A56 1.88776 0.00001 0.00002 0.00004 0.00005 1.88782 A57 1.88810 -0.00002 -0.00005 -0.00017 -0.00022 1.88788 A58 1.94641 0.00000 0.00006 0.00001 0.00006 1.94647 A59 1.93353 0.00000 -0.00003 -0.00001 -0.00004 1.93349 A60 1.94261 0.00001 -0.00001 0.00003 0.00003 1.94264 A61 1.87982 0.00000 -0.00001 -0.00001 -0.00002 1.87980 A62 1.88233 -0.00001 -0.00001 -0.00001 -0.00002 1.88231 A63 1.87621 0.00000 0.00000 -0.00001 -0.00001 1.87620 A64 1.94881 0.00003 0.00014 0.00016 0.00030 1.94912 A65 1.92552 -0.00001 -0.00005 -0.00005 -0.00010 1.92542 A66 1.95235 0.00000 0.00000 -0.00006 -0.00007 1.95228 A67 1.86587 -0.00001 -0.00001 0.00005 0.00004 1.86591 A68 1.88978 -0.00002 -0.00010 -0.00009 -0.00019 1.88958 A69 1.87798 0.00000 0.00002 -0.00001 0.00001 1.87799 A70 2.27384 0.00010 0.00005 0.00017 0.00022 2.27406 A71 2.09155 -0.00008 0.00001 -0.00006 -0.00005 2.09149 A72 1.91756 -0.00002 -0.00006 -0.00010 -0.00016 1.91740 A73 1.98351 0.00001 0.00007 0.00007 0.00014 1.98365 A74 2.15174 0.00001 0.00002 0.00011 0.00013 2.15187 A75 2.14683 -0.00003 -0.00008 -0.00017 -0.00026 2.14658 A76 1.59969 0.00001 -0.00004 0.00001 -0.00003 1.59966 A77 1.95978 0.00002 0.00008 0.00006 0.00014 1.95992 A78 2.09014 -0.00003 -0.00005 -0.00012 -0.00016 2.08998 A79 2.23305 0.00001 -0.00004 0.00005 0.00001 2.23306 A80 1.96398 -0.00002 -0.00006 -0.00005 -0.00011 1.96387 A81 2.15902 0.00002 0.00000 0.00001 0.00001 2.15903 A82 2.16015 0.00001 0.00006 0.00004 0.00010 2.16025 A83 2.16659 0.00004 0.00005 0.00005 0.00011 2.16670 A84 2.20126 -0.00005 -0.00007 -0.00007 -0.00015 2.20111 A85 1.91385 0.00001 0.00002 0.00002 0.00004 1.91389 A86 1.98304 -0.00001 -0.00001 -0.00001 -0.00002 1.98302 A87 2.12770 0.00000 0.00000 -0.00002 -0.00003 2.12767 A88 2.17217 0.00000 0.00002 0.00002 0.00004 2.17220 A89 1.97223 0.00000 0.00000 0.00000 0.00000 1.97222 A90 2.15641 0.00000 0.00000 0.00001 0.00000 2.15642 A91 2.15454 0.00000 0.00000 0.00000 0.00000 2.15454 A92 1.95237 0.00000 0.00001 0.00000 0.00001 1.95238 A93 2.24300 0.00000 -0.00001 -0.00001 -0.00002 2.24298 A94 2.08780 0.00000 0.00000 0.00001 0.00001 2.08781 A95 1.60327 0.00000 -0.00001 -0.00001 -0.00003 1.60324 A96 1.81680 0.00000 0.00002 0.00004 0.00006 1.81687 A97 2.32952 -0.00002 -0.00002 -0.00009 -0.00011 2.32941 A98 2.13655 0.00001 0.00000 0.00003 0.00003 2.13658 D1 0.02028 0.00000 -0.00021 0.00050 0.00029 0.02057 D2 3.06583 -0.00001 -0.00059 0.00013 -0.00046 3.06537 D3 -3.08522 0.00000 0.00014 -0.00001 0.00012 -3.08510 D4 -0.03967 -0.00001 -0.00025 -0.00038 -0.00063 -0.04030 D5 3.00707 0.00000 -0.00034 -0.00139 -0.00173 3.00533 D6 -0.01448 0.00000 0.00036 -0.00058 -0.00022 -0.01470 D7 -0.17145 0.00000 -0.00069 -0.00086 -0.00155 -0.17301 D8 3.09019 0.00001 0.00001 -0.00005 -0.00004 3.09014 D9 -0.17304 0.00000 -0.00058 0.00010 -0.00048 -0.17351 D10 2.90398 0.00000 -0.00060 0.00007 -0.00052 2.90346 D11 3.01201 0.00000 -0.00016 -0.00052 -0.00068 3.01133 D12 -0.19415 0.00000 -0.00018 -0.00055 -0.00073 -0.19488 D13 3.04190 0.00000 -0.00019 -0.00036 -0.00055 3.04135 D14 -0.01869 0.00000 -0.00001 -0.00024 -0.00025 -0.01895 D15 -0.03816 0.00000 0.00006 -0.00012 -0.00006 -0.03823 D16 -3.09875 0.00000 0.00023 0.00000 0.00023 -3.09852 D17 -2.99794 0.00000 0.00029 0.00038 0.00066 -2.99728 D18 0.19524 0.00001 0.00019 0.00082 0.00101 0.19624 D19 0.04847 0.00000 -0.00009 0.00001 -0.00008 0.04839 D20 -3.04154 0.00000 -0.00019 0.00046 0.00026 -3.04127 D21 0.01085 0.00000 0.00001 0.00018 0.00019 0.01104 D22 -3.12077 -0.00001 0.00018 0.00016 0.00034 -3.12043 D23 3.02741 0.00000 -0.00027 0.00000 -0.00027 3.02714 D24 -0.10421 0.00000 -0.00010 -0.00002 -0.00011 -0.10432 D25 0.00933 0.00000 0.00022 -0.00011 0.00011 0.00944 D26 -3.10500 0.00001 -0.00014 0.00083 0.00069 -3.10431 D27 -3.00832 -0.00001 0.00049 0.00007 0.00056 -3.00776 D28 0.16054 0.00000 0.00013 0.00101 0.00114 0.16168 D29 -1.67403 0.00002 0.00047 0.00142 0.00190 -1.67213 D30 2.52433 0.00001 0.00048 0.00118 0.00165 2.52598 D31 0.50895 0.00000 0.00047 0.00113 0.00161 0.51055 D32 1.34161 0.00001 -0.00027 0.00057 0.00031 1.34192 D33 -0.74322 0.00000 -0.00026 0.00033 0.00006 -0.74315 D34 -2.75860 0.00000 -0.00027 0.00028 0.00001 -2.75859 D35 0.00311 0.00000 -0.00036 0.00043 0.00007 0.00318 D36 3.12127 -0.00001 -0.00005 -0.00039 -0.00043 3.12083 D37 -3.03657 0.00001 0.00024 0.00112 0.00136 -3.03521 D38 0.08158 0.00000 0.00055 0.00031 0.00086 0.08245 D39 -3.03630 -0.00001 0.00020 -0.00024 -0.00005 -3.03634 D40 1.07478 -0.00001 0.00020 -0.00016 0.00005 1.07483 D41 -1.00510 -0.00001 0.00019 -0.00018 0.00000 -1.00510 D42 -0.98022 0.00000 0.00018 -0.00002 0.00016 -0.98006 D43 3.13086 0.00000 0.00018 0.00007 0.00026 3.13111 D44 1.05097 0.00000 0.00017 0.00004 0.00021 1.05119 D45 1.07355 0.00000 0.00019 0.00002 0.00021 1.07376 D46 -1.09855 0.00000 0.00019 0.00011 0.00030 -1.09825 D47 3.10475 0.00001 0.00017 0.00008 0.00026 3.10501 D48 -1.10725 0.00001 -0.00003 0.00011 0.00008 -1.10718 D49 3.09002 0.00000 -0.00004 0.00011 0.00007 3.09010 D50 0.99548 0.00001 -0.00004 0.00012 0.00008 0.99556 D51 1.08375 -0.00001 -0.00004 -0.00004 -0.00008 1.08368 D52 -1.00215 -0.00001 -0.00004 -0.00004 -0.00008 -1.00224 D53 -3.09670 0.00000 -0.00004 -0.00003 -0.00008 -3.09677 D54 -3.11902 0.00000 -0.00004 0.00003 -0.00001 -3.11903 D55 1.07825 0.00000 -0.00005 0.00003 -0.00002 1.07824 D56 -1.01629 0.00000 -0.00005 0.00004 -0.00001 -1.01630 D57 1.10630 0.00000 -0.00009 -0.00021 -0.00029 1.10601 D58 -1.00241 0.00000 -0.00009 -0.00017 -0.00026 -1.00267 D59 -3.09077 0.00000 -0.00009 -0.00019 -0.00027 -3.09104 D60 -1.04333 0.00000 -0.00007 -0.00012 -0.00019 -1.04352 D61 3.13115 0.00000 -0.00007 -0.00009 -0.00016 3.13099 D62 1.04279 0.00000 -0.00007 -0.00010 -0.00017 1.04262 D63 -3.11906 0.00000 -0.00006 -0.00018 -0.00024 -3.11930 D64 1.05541 0.00000 -0.00006 -0.00014 -0.00020 1.05521 D65 -1.03295 0.00000 -0.00006 -0.00016 -0.00022 -1.03316 D66 -0.04334 0.00000 0.00010 0.00010 0.00020 -0.04314 D67 -2.94314 -0.00002 -0.00001 -0.00037 -0.00039 -2.94353 D68 3.05392 0.00000 0.00019 -0.00029 -0.00010 3.05381 D69 0.15412 -0.00002 0.00007 -0.00076 -0.00069 0.15343 D70 0.02121 0.00000 -0.00007 -0.00017 -0.00025 0.02097 D71 -3.12994 0.00001 -0.00024 -0.00016 -0.00040 -3.13033 D72 2.88659 0.00000 0.00005 0.00028 0.00033 2.88693 D73 -0.26455 0.00000 -0.00011 0.00029 0.00018 -0.26437 D74 -1.29397 0.00002 -0.00011 -0.00023 -0.00034 -1.29431 D75 0.78836 0.00002 -0.00017 -0.00027 -0.00044 0.78792 D76 2.80426 0.00000 -0.00026 -0.00036 -0.00062 2.80364 D77 2.14036 0.00002 -0.00024 -0.00075 -0.00100 2.13936 D78 -2.06050 0.00001 -0.00031 -0.00079 -0.00109 -2.06159 D79 -0.04459 0.00000 -0.00040 -0.00089 -0.00128 -0.04587 D80 2.70467 0.00002 0.00121 0.00284 0.00405 2.70871 D81 -0.41044 0.00002 0.00108 0.00253 0.00361 -0.40683 D82 -0.42530 0.00001 0.00141 0.00282 0.00423 -0.42107 D83 2.74278 0.00001 0.00128 0.00252 0.00379 2.74657 D84 3.02507 -0.00001 -0.00021 0.00152 0.00131 3.02638 D85 -1.07846 0.00000 -0.00014 0.00165 0.00151 -1.07695 D86 0.99565 -0.00001 -0.00019 0.00148 0.00129 0.99694 D87 0.95414 0.00000 -0.00010 0.00154 0.00144 0.95557 D88 3.13380 0.00001 -0.00004 0.00167 0.00163 3.13543 D89 -1.07528 0.00000 -0.00009 0.00150 0.00141 -1.07387 D90 -1.10355 0.00001 -0.00002 0.00162 0.00161 -1.10194 D91 1.07611 0.00002 0.00005 0.00176 0.00181 1.07792 D92 -3.13297 0.00001 0.00000 0.00159 0.00158 -3.13138 D93 -0.99793 0.00001 0.00036 -0.00007 0.00029 -0.99764 D94 -3.09156 0.00001 0.00035 -0.00005 0.00030 -3.09126 D95 1.10506 0.00001 0.00038 -0.00006 0.00032 1.10538 D96 3.07825 -0.00001 0.00028 -0.00019 0.00009 3.07834 D97 0.98462 -0.00001 0.00027 -0.00018 0.00010 0.98472 D98 -1.10194 -0.00001 0.00030 -0.00018 0.00012 -1.10182 D99 1.00755 0.00000 0.00031 -0.00006 0.00025 1.00780 D100 -1.08608 0.00000 0.00030 -0.00004 0.00026 -1.08581 D101 3.11054 0.00000 0.00033 -0.00005 0.00028 3.11083 D102 -1.22588 0.00000 -0.00043 0.00022 -0.00021 -1.22609 D103 2.98499 0.00000 -0.00048 0.00010 -0.00038 2.98460 D104 0.89516 0.00000 -0.00046 0.00018 -0.00029 0.89487 D105 0.93427 0.00000 -0.00040 0.00031 -0.00009 0.93418 D106 -1.13805 -0.00001 -0.00045 0.00019 -0.00026 -1.13832 D107 3.05530 0.00000 -0.00043 0.00027 -0.00016 3.05514 D108 3.00476 0.00000 -0.00039 0.00030 -0.00009 3.00467 D109 0.93245 0.00000 -0.00044 0.00017 -0.00027 0.93218 D110 -1.15738 0.00000 -0.00042 0.00025 -0.00017 -1.15755 D111 -3.12941 -0.00002 -0.00019 -0.00050 -0.00069 -3.13010 D112 -0.03709 0.00000 -0.00009 -0.00023 -0.00032 -0.03741 D113 -0.01225 -0.00002 -0.00007 -0.00022 -0.00029 -0.01254 D114 3.08007 -0.00001 0.00003 0.00006 0.00008 3.08016 D115 3.13848 0.00002 0.00019 0.00053 0.00072 3.13920 D116 0.01837 0.00002 0.00008 0.00028 0.00036 0.01874 D117 -0.00287 0.00000 0.00001 0.00002 0.00003 -0.00285 D118 3.12940 0.00000 0.00003 0.00007 0.00010 3.12951 D119 -3.09536 -0.00001 -0.00009 -0.00027 -0.00035 -3.09571 D120 0.03692 -0.00001 -0.00007 -0.00021 -0.00028 0.03664 D121 -0.02048 -0.00002 -0.00008 -0.00028 -0.00036 -0.02084 D122 3.14158 -0.00001 0.00003 0.00001 0.00004 -3.14157 D123 0.01718 0.00002 0.00006 0.00020 0.00026 0.01744 D124 -3.11509 0.00001 0.00004 0.00015 0.00018 -3.11490 D125 3.13624 0.00000 -0.00007 -0.00012 -0.00019 3.13606 D126 0.00398 -0.00001 -0.00009 -0.00018 -0.00026 0.00371 D127 3.09201 0.00000 -0.00001 -0.00016 -0.00018 3.09184 D128 -0.02514 0.00000 -0.00005 0.00021 0.00015 -0.02499 D129 0.00579 0.00000 0.00001 -0.00014 -0.00013 0.00567 D130 -3.11136 0.00000 -0.00003 0.00024 0.00020 -3.11116 D131 -3.08799 0.00000 0.00001 0.00020 0.00021 -3.08778 D132 -0.00314 0.00001 -0.00001 0.00018 0.00017 -0.00297 D133 -0.00624 0.00000 0.00000 0.00000 0.00000 -0.00624 D134 3.13540 0.00000 -0.00002 0.00018 0.00015 3.13556 D135 3.11020 0.00000 0.00004 -0.00038 -0.00034 3.10986 D136 -0.03135 0.00000 0.00002 -0.00021 -0.00019 -0.03154 D137 0.00365 0.00000 0.00000 0.00013 0.00013 0.00378 D138 3.13878 0.00000 -0.00001 0.00013 0.00011 3.13889 D139 -3.13799 0.00000 0.00002 -0.00004 -0.00002 -3.13801 D140 -0.00286 0.00000 0.00000 -0.00005 -0.00004 -0.00290 D141 -0.00029 -0.00001 0.00000 -0.00018 -0.00017 -0.00046 D142 -3.13606 0.00000 0.00001 -0.00017 -0.00016 -3.13622 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.014227 0.001800 NO RMS Displacement 0.002031 0.001200 NO Predicted change in Energy=-2.940560D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656160 0.403649 -0.155403 2 6 0 -0.302414 0.613039 0.113511 3 6 0 0.407875 -0.608198 -0.049532 4 7 0 -1.805613 -0.949996 -0.460571 5 8 0 -0.442905 -2.840662 -0.626752 6 6 0 -3.005947 -1.759543 -0.672980 7 6 0 -3.482806 -2.529561 0.577421 8 1 0 -2.742258 -2.483047 -1.449912 9 1 0 -3.806308 -1.133399 -1.069510 10 6 0 -4.648262 -3.448625 0.183660 11 1 0 -5.512867 -2.867104 -0.163112 12 1 0 -4.976253 -4.048960 1.039561 13 1 0 -4.362480 -4.138735 -0.618878 14 6 0 -3.867068 -1.609502 1.742756 15 1 0 -2.642045 -3.160122 0.892332 16 1 0 -4.721603 -0.972114 1.483804 17 1 0 -3.038240 -0.957164 2.038029 18 1 0 -4.148569 -2.202758 2.620571 19 6 0 0.658161 1.650038 0.418756 20 7 0 1.928635 0.989558 0.356333 21 6 0 1.770412 -0.377439 0.089708 22 8 0 0.550180 2.835849 0.731011 23 6 0 3.103220 1.705192 0.864774 24 6 0 3.604435 2.841255 -0.053431 25 1 0 2.812015 2.149905 1.823458 26 1 0 3.889345 0.975285 1.067252 27 6 0 4.723221 3.610515 0.663701 28 1 0 4.384252 4.007755 1.627655 29 1 0 5.064664 4.456163 0.056295 30 1 0 5.593028 2.966603 0.852009 31 6 0 4.058489 2.365816 -1.439195 32 1 0 2.754757 3.519522 -0.186534 33 1 0 4.993286 1.792062 -1.385005 34 1 0 4.249124 3.224850 -2.092705 35 1 0 3.300340 1.741865 -1.924951 36 6 0 2.854108 -1.328497 -0.023325 37 6 0 4.188704 -1.133348 -0.346369 38 16 0 2.545802 -3.041855 0.234670 39 6 0 4.197782 -3.434914 -0.062154 40 6 0 4.948637 -2.329013 -0.369900 41 1 0 4.601872 -0.168527 -0.602961 42 1 0 6.004723 -2.366075 -0.613279 43 6 0 -2.681346 1.422500 -0.158926 44 6 0 -2.492320 2.719587 0.298205 45 6 0 -3.627297 3.550714 0.132643 46 1 0 -1.546398 3.048184 0.716567 47 6 0 -4.683140 2.904345 -0.454855 48 1 0 -3.658413 4.590543 0.438473 49 16 0 -4.309513 1.255818 -0.813483 50 1 0 -5.663148 3.295108 -0.695093 51 6 0 -0.543365 -1.638905 -0.413283 52 1 0 4.521683 -4.466304 -0.012164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2155007 0.1138000 0.0786086 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2964.9605499881 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.68D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000002 -0.000053 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. SCF Done: E(RB3LYP) = -1909.12835738 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008627 0.000013006 0.000050096 2 6 -0.000013965 -0.000010403 -0.000019539 3 6 -0.000004848 0.000024074 -0.000019790 4 7 0.000030021 -0.000038788 -0.000031955 5 8 0.000010653 -0.000008688 0.000002612 6 6 -0.000008358 0.000012532 0.000006011 7 6 -0.000002700 0.000006233 -0.000001020 8 1 0.000006369 0.000000980 0.000006859 9 1 -0.000003608 0.000000673 -0.000010492 10 6 0.000000919 -0.000003126 0.000003896 11 1 0.000001155 0.000000498 0.000003582 12 1 0.000000029 0.000001716 0.000004848 13 1 0.000000473 -0.000000372 0.000004420 14 6 0.000000218 -0.000001581 0.000007197 15 1 0.000002837 -0.000002003 0.000006170 16 1 0.000002581 -0.000001108 0.000002258 17 1 -0.000002609 0.000001238 0.000002132 18 1 -0.000000116 0.000003182 0.000002987 19 6 0.000044695 -0.000015339 -0.000009698 20 7 -0.000010095 -0.000021826 0.000022392 21 6 -0.000009023 -0.000010570 0.000025492 22 8 0.000007606 0.000010425 -0.000000241 23 6 -0.000009733 0.000026584 -0.000015452 24 6 -0.000000541 0.000004393 0.000007620 25 1 -0.000003476 -0.000002459 -0.000000602 26 1 -0.000009182 0.000016423 0.000008174 27 6 -0.000006883 -0.000001872 -0.000005334 28 1 -0.000000216 0.000001385 -0.000004220 29 1 0.000001374 0.000001171 -0.000003526 30 1 0.000001133 0.000002788 -0.000001529 31 6 0.000001903 -0.000004686 -0.000005372 32 1 0.000002471 -0.000002505 -0.000007243 33 1 -0.000003051 -0.000001289 -0.000007603 34 1 0.000001845 -0.000002289 -0.000001766 35 1 0.000002897 -0.000006667 0.000000372 36 6 -0.000017508 -0.000027407 -0.000004765 37 6 0.000043930 -0.000007799 -0.000013319 38 16 -0.000001319 0.000037967 -0.000018978 39 6 0.000005578 -0.000002815 0.000023514 40 6 0.000001439 0.000035558 0.000000413 41 1 0.000002575 -0.000031039 -0.000002888 42 1 -0.000001099 -0.000007172 0.000001522 43 6 -0.000008581 -0.000016474 -0.000004810 44 6 -0.000003709 0.000011399 -0.000009856 45 6 0.000001869 -0.000002083 -0.000008937 46 1 0.000001872 0.000000749 0.000000405 47 6 -0.000002879 -0.000001005 -0.000002291 48 1 -0.000001408 -0.000000309 -0.000005433 49 16 0.000005732 0.000001598 -0.000012323 50 1 -0.000001195 -0.000001960 -0.000003052 51 6 -0.000036552 0.000021978 0.000029914 52 1 -0.000010894 -0.000002917 0.000009151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050096 RMS 0.000013152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070736 RMS 0.000011971 Search for a local minimum. Step number 20 out of a maximum of 305 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 10 11 12 13 14 15 16 17 18 19 20 DE= -6.76D-07 DEPred=-2.94D-07 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.08D-02 DXMaxT set to 7.44D-01 ITU= 0 0 0 1 1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 0 Eigenvalues --- 0.00204 0.00228 0.00235 0.00296 0.00296 Eigenvalues --- 0.00321 0.00330 0.00385 0.00955 0.01293 Eigenvalues --- 0.01344 0.01393 0.01448 0.01535 0.01582 Eigenvalues --- 0.01629 0.01683 0.01701 0.01800 0.01948 Eigenvalues --- 0.02006 0.02022 0.02073 0.02077 0.02114 Eigenvalues --- 0.02158 0.02241 0.02259 0.02296 0.02699 Eigenvalues --- 0.03289 0.03478 0.03723 0.03826 0.04512 Eigenvalues --- 0.04557 0.04615 0.04976 0.04991 0.05058 Eigenvalues --- 0.05210 0.05346 0.05357 0.05391 0.05397 Eigenvalues --- 0.05419 0.05487 0.05493 0.05537 0.05553 Eigenvalues --- 0.06600 0.09805 0.09857 0.12874 0.13134 Eigenvalues --- 0.14429 0.15587 0.15896 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16009 Eigenvalues --- 0.16024 0.16038 0.16087 0.16883 0.17251 Eigenvalues --- 0.17328 0.17587 0.19418 0.22132 0.22340 Eigenvalues --- 0.22961 0.23114 0.23789 0.24084 0.24363 Eigenvalues --- 0.24622 0.24846 0.24887 0.24958 0.25196 Eigenvalues --- 0.25312 0.25724 0.26770 0.28374 0.28674 Eigenvalues --- 0.28864 0.28917 0.29078 0.29099 0.29281 Eigenvalues --- 0.30063 0.31934 0.32488 0.33890 0.33894 Eigenvalues --- 0.33960 0.34035 0.34055 0.34078 0.34082 Eigenvalues --- 0.34106 0.34107 0.34143 0.34164 0.34169 Eigenvalues --- 0.34190 0.34222 0.34332 0.34368 0.34579 Eigenvalues --- 0.34793 0.35267 0.35355 0.35471 0.35475 Eigenvalues --- 0.35744 0.35749 0.36087 0.36523 0.36874 Eigenvalues --- 0.37282 0.37874 0.38869 0.38978 0.40152 Eigenvalues --- 0.41653 0.41794 0.42526 0.43723 0.44242 Eigenvalues --- 0.44431 0.45198 0.45953 0.49302 0.49463 Eigenvalues --- 0.49790 0.68388 0.90596 0.90827 1.06239 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.16996577D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92728 0.21969 -0.11181 -0.08369 0.04854 Iteration 1 RMS(Cart)= 0.00061082 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63804 0.00001 0.00000 0.00002 0.00002 2.63806 R2 2.63738 0.00001 0.00000 0.00004 0.00004 2.63742 R3 2.73134 0.00000 0.00000 0.00000 0.00000 2.73134 R4 2.68747 -0.00001 0.00000 -0.00003 -0.00003 2.68745 R5 2.73276 0.00001 -0.00001 0.00005 0.00004 2.73279 R6 2.62471 0.00001 0.00003 0.00002 0.00005 2.62476 R7 2.73817 -0.00001 -0.00001 -0.00001 -0.00002 2.73815 R8 2.76526 0.00000 0.00000 -0.00001 0.00000 2.76526 R9 2.71891 -0.00003 -0.00001 -0.00008 -0.00009 2.71882 R10 2.31434 0.00001 0.00001 0.00001 0.00002 2.31436 R11 2.91767 0.00001 0.00001 0.00001 0.00001 2.91768 R12 2.06717 0.00000 0.00000 0.00000 -0.00001 2.06716 R13 2.06133 0.00001 0.00000 0.00001 0.00001 2.06135 R14 2.90183 0.00000 0.00000 0.00000 0.00000 2.90183 R15 2.89823 0.00000 0.00000 0.00000 0.00000 2.89824 R16 2.07324 0.00000 0.00000 0.00001 0.00001 2.07325 R17 2.07522 0.00000 0.00000 0.00000 0.00000 2.07522 R18 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R19 2.07181 0.00000 0.00000 0.00000 0.00000 2.07181 R20 2.07315 0.00000 0.00000 -0.00001 -0.00001 2.07314 R21 2.06982 0.00000 0.00000 0.00000 0.00000 2.06982 R22 2.07160 0.00000 0.00000 0.00000 0.00000 2.07161 R23 2.70847 -0.00002 -0.00001 -0.00007 -0.00008 2.70839 R24 2.32621 0.00001 0.00000 0.00002 0.00002 2.32623 R25 2.64886 0.00001 0.00001 -0.00002 -0.00001 2.64885 R26 2.77107 0.00000 -0.00001 0.00001 0.00000 2.77107 R27 2.73305 0.00002 0.00000 -0.00001 0.00000 2.73305 R28 2.91836 0.00000 0.00002 -0.00001 0.00000 2.91837 R29 2.07151 0.00000 -0.00001 0.00000 -0.00001 2.07150 R30 2.06297 -0.00001 -0.00001 0.00000 -0.00001 2.06296 R31 2.90165 0.00000 0.00000 -0.00002 -0.00002 2.90164 R32 2.89847 0.00001 0.00000 0.00003 0.00003 2.89850 R33 2.06985 0.00000 0.00001 -0.00002 -0.00001 2.06983 R34 2.07174 0.00000 0.00000 0.00000 0.00000 2.07174 R35 2.07065 0.00000 0.00000 0.00001 0.00000 2.07065 R36 2.07582 0.00000 0.00000 0.00000 0.00000 2.07582 R37 2.07524 0.00000 -0.00001 -0.00001 -0.00002 2.07522 R38 2.07126 0.00000 0.00000 0.00000 0.00000 2.07126 R39 2.07014 0.00000 0.00000 0.00001 0.00000 2.07015 R40 2.62093 0.00005 0.00001 0.00008 0.00009 2.62102 R41 3.32571 -0.00004 0.00006 -0.00011 -0.00005 3.32566 R42 2.67759 -0.00002 0.00000 -0.00004 -0.00004 2.67755 R43 2.04180 -0.00002 -0.00001 -0.00003 -0.00004 2.04176 R44 3.25759 -0.00001 0.00000 -0.00003 -0.00004 3.25756 R45 2.59210 0.00001 -0.00001 0.00003 0.00002 2.59212 R46 2.04508 0.00000 0.00000 0.00000 0.00001 2.04509 R47 2.04922 0.00000 0.00000 -0.00001 -0.00001 2.04922 R48 2.62334 0.00001 0.00000 0.00002 0.00002 2.62336 R49 3.33104 0.00000 0.00001 0.00000 0.00001 3.33105 R50 2.67672 0.00000 0.00000 0.00000 0.00000 2.67672 R51 2.05083 0.00000 0.00000 0.00001 0.00001 2.05084 R52 2.58951 0.00000 0.00000 0.00000 0.00000 2.58951 R53 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R54 3.26538 0.00000 0.00000 0.00000 0.00000 3.26537 R55 2.04477 0.00000 0.00000 0.00000 0.00000 2.04477 A1 1.86653 -0.00001 -0.00001 -0.00002 -0.00002 1.86651 A2 2.19268 0.00003 -0.00002 0.00008 0.00006 2.19274 A3 2.22334 -0.00002 0.00002 -0.00008 -0.00005 2.22329 A4 1.91075 0.00000 0.00001 -0.00001 0.00001 1.91076 A5 2.48547 0.00003 -0.00001 0.00008 0.00007 2.48554 A6 1.88413 -0.00002 0.00000 -0.00007 -0.00007 1.88406 A7 1.91324 0.00002 0.00001 0.00005 0.00006 1.91330 A8 1.88782 0.00000 -0.00002 0.00000 -0.00001 1.88781 A9 2.47731 -0.00002 0.00001 -0.00003 -0.00002 2.47730 A10 2.28652 0.00000 0.00002 -0.00003 0.00000 2.28651 A11 1.94257 0.00000 0.00000 0.00000 0.00000 1.94257 A12 2.04825 0.00000 -0.00002 0.00001 0.00000 2.04824 A13 1.99512 0.00000 0.00001 0.00001 0.00001 1.99513 A14 1.84551 -0.00001 -0.00002 -0.00006 -0.00008 1.84542 A15 1.91460 0.00000 0.00002 0.00002 0.00004 1.91464 A16 1.89631 -0.00001 -0.00002 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1.85045 0.00000 -0.00001 0.00000 -0.00001 1.85043 A55 1.94074 0.00000 0.00001 0.00003 0.00004 1.94078 A56 1.88782 0.00000 0.00000 0.00000 0.00000 1.88782 A57 1.88788 0.00000 -0.00001 -0.00006 -0.00007 1.88782 A58 1.94647 0.00000 0.00001 -0.00001 0.00000 1.94647 A59 1.93349 0.00000 -0.00001 0.00002 0.00001 1.93350 A60 1.94264 0.00000 0.00000 0.00002 0.00002 1.94266 A61 1.87980 0.00000 0.00000 -0.00001 -0.00001 1.87979 A62 1.88231 0.00000 0.00000 -0.00001 -0.00001 1.88229 A63 1.87620 0.00000 0.00000 -0.00001 -0.00001 1.87619 A64 1.94912 0.00001 0.00003 0.00008 0.00010 1.94922 A65 1.92542 0.00000 -0.00002 -0.00001 -0.00003 1.92539 A66 1.95228 0.00000 0.00001 -0.00003 -0.00002 1.95226 A67 1.86591 0.00000 0.00001 -0.00002 -0.00001 1.86590 A68 1.88958 -0.00001 -0.00003 -0.00004 -0.00007 1.88951 A69 1.87799 0.00000 0.00000 0.00002 0.00002 1.87801 A70 2.27406 0.00007 0.00003 0.00012 0.00016 2.27421 A71 2.09149 -0.00006 0.00000 -0.00013 -0.00013 2.09137 A72 1.91740 -0.00001 -0.00003 0.00001 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0.00000 -0.00020 -0.00002 -0.00022 2.52576 D31 0.51055 0.00000 -0.00019 0.00002 -0.00017 0.51038 D32 1.34192 -0.00001 -0.00017 -0.00028 -0.00045 1.34147 D33 -0.74315 0.00000 -0.00013 -0.00019 -0.00031 -0.74347 D34 -2.75859 0.00000 -0.00011 -0.00015 -0.00026 -2.75885 D35 0.00318 -0.00001 -0.00008 -0.00037 -0.00045 0.00273 D36 3.12083 0.00000 0.00007 -0.00018 -0.00011 3.12072 D37 -3.03521 -0.00001 -0.00014 -0.00024 -0.00038 -3.03558 D38 0.08245 0.00000 0.00001 -0.00005 -0.00004 0.08241 D39 -3.03634 0.00001 0.00007 -0.00024 -0.00017 -3.03652 D40 1.07483 0.00001 0.00005 -0.00028 -0.00023 1.07460 D41 -1.00510 0.00000 0.00005 -0.00027 -0.00021 -1.00531 D42 -0.98006 0.00000 0.00003 -0.00035 -0.00032 -0.98038 D43 3.13111 0.00000 0.00001 -0.00039 -0.00037 3.13074 D44 1.05119 0.00000 0.00002 -0.00037 -0.00036 1.05083 D45 1.07376 0.00000 0.00002 -0.00034 -0.00032 1.07344 D46 -1.09825 0.00000 0.00000 -0.00038 -0.00038 -1.09863 D47 3.10501 0.00000 0.00001 -0.00037 -0.00036 3.10464 D48 -1.10718 -0.00001 -0.00002 -0.00003 -0.00006 -1.10723 D49 3.09010 -0.00001 -0.00003 -0.00003 -0.00005 3.09005 D50 0.99556 -0.00001 -0.00003 -0.00003 -0.00006 0.99550 D51 1.08368 0.00001 0.00000 0.00004 0.00005 1.08372 D52 -1.00224 0.00001 0.00000 0.00005 0.00005 -1.00218 D53 -3.09677 0.00001 0.00000 0.00004 0.00005 -3.09673 D54 -3.11903 0.00000 -0.00001 0.00000 -0.00001 -3.11905 D55 1.07824 0.00000 -0.00001 0.00000 -0.00001 1.07823 D56 -1.01630 0.00000 -0.00001 0.00000 -0.00001 -1.01631 D57 1.10601 0.00000 0.00004 0.00003 0.00007 1.10608 D58 -1.00267 0.00000 0.00004 0.00003 0.00006 -1.00260 D59 -3.09104 0.00000 0.00004 0.00003 0.00007 -3.09097 D60 -1.04352 0.00000 0.00003 -0.00001 0.00002 -1.04350 D61 3.13099 0.00000 0.00002 -0.00002 0.00001 3.13100 D62 1.04262 0.00000 0.00003 -0.00001 0.00002 1.04263 D63 -3.11930 0.00000 0.00004 0.00002 0.00007 -3.11923 D64 1.05521 0.00000 0.00004 0.00002 0.00006 1.05527 D65 -1.03316 0.00000 0.00004 0.00002 0.00006 -1.03310 D66 -0.04314 0.00001 0.00012 -0.00001 0.00011 -0.04303 D67 -2.94353 -0.00001 -0.00021 -0.00015 -0.00036 -2.94389 D68 3.05381 0.00001 0.00019 -0.00006 0.00013 3.05395 D69 0.15343 -0.00001 -0.00014 -0.00020 -0.00034 0.15309 D70 0.02097 -0.00001 -0.00008 0.00001 -0.00007 0.02090 D71 -3.13033 -0.00001 -0.00005 -0.00009 -0.00013 -3.13047 D72 2.88693 -0.00001 0.00028 0.00012 0.00040 2.88733 D73 -0.26437 -0.00001 0.00031 0.00003 0.00034 -0.26403 D74 -1.29431 0.00000 -0.00017 0.00005 -0.00012 -1.29443 D75 0.78792 0.00000 -0.00023 0.00011 -0.00012 0.78780 D76 2.80364 -0.00001 -0.00027 0.00004 -0.00022 2.80342 D77 2.13936 0.00000 -0.00056 -0.00009 -0.00065 2.13871 D78 -2.06159 0.00000 -0.00062 -0.00003 -0.00065 -2.06224 D79 -0.04587 -0.00001 -0.00066 -0.00009 -0.00075 -0.04662 D80 2.70871 -0.00001 0.00067 0.00010 0.00077 2.70948 D81 -0.40683 0.00000 0.00058 -0.00007 0.00051 -0.40631 D82 -0.42107 -0.00001 0.00063 0.00021 0.00084 -0.42023 D83 2.74657 -0.00001 0.00054 0.00005 0.00059 2.74716 D84 3.02638 -0.00001 -0.00016 0.00005 -0.00011 3.02627 D85 -1.07695 0.00000 -0.00014 0.00011 -0.00003 -1.07698 D86 0.99694 -0.00001 -0.00015 0.00005 -0.00010 0.99684 D87 0.95557 0.00000 -0.00007 0.00001 -0.00006 0.95552 D88 3.13543 0.00000 -0.00005 0.00008 0.00003 3.13546 D89 -1.07387 0.00000 -0.00005 0.00001 -0.00004 -1.07391 D90 -1.10194 0.00000 -0.00005 0.00005 0.00000 -1.10194 D91 1.07792 0.00000 -0.00003 0.00011 0.00008 1.07800 D92 -3.13138 0.00000 -0.00003 0.00004 0.00001 -3.13137 D93 -0.99764 0.00000 0.00009 0.00004 0.00013 -0.99751 D94 -3.09126 0.00000 0.00008 0.00005 0.00013 -3.09113 D95 1.10538 0.00000 0.00009 0.00004 0.00012 1.10551 D96 3.07834 0.00000 0.00006 -0.00002 0.00005 3.07839 D97 0.98472 0.00000 0.00006 0.00000 0.00005 0.98477 D98 -1.10182 0.00000 0.00006 -0.00002 0.00004 -1.10178 D99 1.00780 0.00000 0.00006 0.00004 0.00011 1.00791 D100 -1.08581 0.00000 0.00006 0.00005 0.00011 -1.08570 D101 3.11083 0.00000 0.00007 0.00004 0.00010 3.11093 D102 -1.22609 0.00000 -0.00002 -0.00019 -0.00020 -1.22629 D103 2.98460 0.00000 -0.00004 -0.00020 -0.00024 2.98436 D104 0.89487 0.00000 -0.00003 -0.00020 -0.00023 0.89464 D105 0.93418 0.00000 -0.00001 -0.00014 -0.00015 0.93403 D106 -1.13832 0.00000 -0.00003 -0.00015 -0.00018 -1.13850 D107 3.05514 0.00000 -0.00003 -0.00015 -0.00018 3.05496 D108 3.00467 0.00000 -0.00001 -0.00015 -0.00017 3.00451 D109 0.93218 0.00000 -0.00003 -0.00017 -0.00020 0.93198 D110 -1.15755 0.00000 -0.00003 -0.00017 -0.00020 -1.15775 D111 -3.13010 0.00000 -0.00003 -0.00031 -0.00035 -3.13045 D112 -0.03741 -0.00001 -0.00002 -0.00027 -0.00029 -0.03770 D113 -0.01254 -0.00001 0.00005 -0.00017 -0.00012 -0.01265 D114 3.08016 -0.00001 0.00007 -0.00012 -0.00006 3.08010 D115 3.13920 0.00001 0.00000 0.00035 0.00035 3.13955 D116 0.01874 0.00001 -0.00008 0.00022 0.00014 0.01888 D117 -0.00285 0.00000 0.00001 0.00001 0.00002 -0.00283 D118 3.12951 0.00000 -0.00001 -0.00002 -0.00003 3.12948 D119 -3.09571 0.00000 -0.00001 -0.00004 -0.00005 -3.09576 D120 0.03664 0.00000 -0.00003 -0.00007 -0.00009 0.03655 D121 -0.02084 -0.00001 0.00009 -0.00022 -0.00013 -0.02098 D122 -3.14157 0.00000 0.00005 0.00001 0.00006 -3.14151 D123 0.01744 0.00001 -0.00007 0.00016 0.00009 0.01753 D124 -3.11490 0.00001 -0.00005 0.00019 0.00014 -3.11476 D125 3.13606 0.00000 -0.00003 -0.00009 -0.00012 3.13594 D126 0.00371 0.00000 -0.00001 -0.00006 -0.00007 0.00364 D127 3.09184 0.00000 0.00005 -0.00002 0.00002 3.09186 D128 -0.02499 0.00000 -0.00002 -0.00009 -0.00012 -0.02511 D129 0.00567 0.00000 0.00002 0.00017 0.00019 0.00585 D130 -3.11116 0.00000 -0.00005 0.00010 0.00005 -3.11111 D131 -3.08778 0.00000 -0.00005 0.00002 -0.00003 -3.08781 D132 -0.00297 0.00000 -0.00003 -0.00018 -0.00021 -0.00318 D133 -0.00624 0.00000 0.00000 -0.00006 -0.00006 -0.00630 D134 3.13556 0.00000 -0.00002 -0.00009 -0.00011 3.13545 D135 3.10986 0.00000 0.00007 0.00001 0.00008 3.10994 D136 -0.03154 0.00000 0.00005 -0.00002 0.00003 -0.03150 D137 0.00378 0.00000 -0.00002 -0.00008 -0.00010 0.00368 D138 3.13889 0.00000 -0.00001 -0.00002 -0.00003 3.13886 D139 -3.13801 0.00000 0.00000 -0.00005 -0.00005 -3.13806 D140 -0.00290 0.00000 0.00001 0.00000 0.00001 -0.00289 D141 -0.00046 0.00000 0.00003 0.00015 0.00018 -0.00028 D142 -3.13622 0.00000 0.00002 0.00010 0.00012 -3.13610 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002779 0.001800 NO RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-7.952119D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656175 0.403837 -0.154935 2 6 0 -0.302376 0.613199 0.113801 3 6 0 0.407864 -0.608036 -0.049331 4 7 0 -1.805625 -0.949779 -0.460332 5 8 0 -0.443004 -2.840496 -0.626336 6 6 0 -3.005953 -1.759251 -0.673045 7 6 0 -3.482764 -2.529838 0.577032 8 1 0 -2.742159 -2.482463 -1.450210 9 1 0 -3.806314 -1.133014 -1.069448 10 6 0 -4.648384 -3.448552 0.182939 11 1 0 -5.512968 -2.866734 -0.163384 12 1 0 -4.976321 -4.049315 1.038561 13 1 0 -4.362800 -4.138255 -0.620020 14 6 0 -3.866725 -1.610419 1.742974 15 1 0 -2.642043 -3.160689 0.891483 16 1 0 -4.721247 -0.972804 1.484559 17 1 0 -3.037785 -0.958332 2.038481 18 1 0 -4.148115 -2.204164 2.620494 19 6 0 0.658327 1.650109 0.419037 20 7 0 1.928714 0.989552 0.356658 21 6 0 1.770450 -0.377415 0.089927 22 8 0 0.550457 2.835952 0.731243 23 6 0 3.103310 1.705435 0.864725 24 6 0 3.604561 2.841104 -0.053951 25 1 0 2.812048 2.150550 1.823200 26 1 0 3.889433 0.975649 1.067617 27 6 0 4.723240 3.610730 0.662937 28 1 0 4.384198 4.008282 1.626737 29 1 0 5.064625 4.456203 0.055250 30 1 0 5.593115 2.966988 0.851518 31 6 0 4.058675 2.365122 -1.439527 32 1 0 2.754866 3.519266 -0.187422 33 1 0 4.993573 1.791565 -1.385215 34 1 0 4.249085 3.223915 -2.093421 35 1 0 3.300633 1.740783 -1.924951 36 6 0 2.854071 -1.328540 -0.023256 37 6 0 4.188936 -1.133549 -0.345493 38 16 0 2.545271 -3.041928 0.233765 39 6 0 4.197355 -3.435186 -0.062106 40 6 0 4.948639 -2.329333 -0.369023 41 1 0 4.602542 -0.168775 -0.601469 42 1 0 6.004845 -2.366550 -0.611843 43 6 0 -2.681351 1.422696 -0.158628 44 6 0 -2.492369 2.719833 0.298408 45 6 0 -3.627342 3.550937 0.132700 46 1 0 -1.546510 3.048432 0.716922 47 6 0 -4.683118 2.904538 -0.454883 48 1 0 -3.658519 4.590764 0.438530 49 16 0 -4.309375 1.256050 -0.813560 50 1 0 -5.663116 3.295272 -0.695207 51 6 0 -0.543464 -1.638734 -0.412837 52 1 0 4.520907 -4.466702 -0.012380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2154899 0.1138035 0.0786081 Standard basis: 6-31G(d) (6D, 7F) There are 476 symmetry adapted cartesian basis functions of A symmetry. There are 476 symmetry adapted basis functions of A symmetry. 476 basis functions, 928 primitive gaussians, 476 cartesian basis functions 109 alpha electrons 109 beta electrons nuclear repulsion energy 2964.9560809642 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 476 RedAO= T EigKep= 3.67D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Initial guess from the checkpoint file: "/tmp/Gau-28079.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000001 0.000015 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. SCF Done: E(RB3LYP) = -1909.12835747 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007809 0.000012561 -0.000002718 2 6 -0.000007746 -0.000006784 -0.000004294 3 6 -0.000004010 0.000004626 0.000002631 4 7 0.000013121 -0.000022700 0.000008320 5 8 0.000006419 -0.000014909 0.000013302 6 6 -0.000001020 0.000000146 0.000006594 7 6 -0.000001198 0.000000724 0.000004339 8 1 -0.000000324 -0.000004085 0.000002426 9 1 0.000001567 -0.000002277 0.000002582 10 6 -0.000000473 0.000000474 0.000003639 11 1 0.000000257 -0.000000546 0.000002915 12 1 0.000000527 0.000001187 0.000004425 13 1 0.000000052 -0.000001011 0.000004498 14 6 -0.000000426 0.000003395 0.000000631 15 1 0.000000760 0.000002131 0.000003164 16 1 -0.000001176 0.000002794 -0.000000071 17 1 -0.000000578 0.000002383 0.000001162 18 1 -0.000000522 0.000003083 0.000001606 19 6 0.000013402 0.000007427 -0.000000720 20 7 0.000001134 -0.000007567 0.000007373 21 6 -0.000007193 0.000001802 0.000012412 22 8 -0.000000798 -0.000000357 -0.000002924 23 6 -0.000002061 0.000009177 -0.000004447 24 6 -0.000004658 -0.000006427 -0.000000157 25 1 -0.000002261 0.000002372 -0.000002905 26 1 -0.000006180 0.000010768 0.000004252 27 6 -0.000001538 0.000001730 -0.000005030 28 1 -0.000001284 0.000001738 -0.000004675 29 1 0.000000740 -0.000000305 -0.000004201 30 1 0.000000256 0.000001540 -0.000002429 31 6 -0.000004084 -0.000004620 -0.000004346 32 1 -0.000002110 0.000002062 -0.000003818 33 1 0.000003386 -0.000003004 0.000001631 34 1 0.000001035 -0.000003366 -0.000002438 35 1 -0.000000166 -0.000002381 -0.000001589 36 6 -0.000001992 -0.000013863 -0.000004525 37 6 0.000016476 -0.000003316 -0.000002985 38 16 0.000001890 0.000020596 -0.000004399 39 6 0.000003714 -0.000012532 0.000012796 40 6 -0.000008485 0.000016406 0.000002657 41 1 0.000000695 -0.000013797 -0.000002976 42 1 0.000001072 -0.000003894 0.000003261 43 6 -0.000001884 -0.000002171 -0.000010311 44 6 -0.000001138 -0.000000726 0.000004048 45 6 0.000002392 -0.000000608 -0.000005420 46 1 0.000001437 0.000000591 -0.000002698 47 6 0.000001537 0.000001111 -0.000010247 48 1 -0.000000928 -0.000000037 -0.000005314 49 16 -0.000000779 -0.000004525 0.000005821 50 1 0.000000314 -0.000001534 -0.000005237 51 6 -0.000011943 0.000025611 -0.000023412 52 1 -0.000003035 0.000000909 0.000007803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025611 RMS 0.000006525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040833 RMS 0.000006493 Search for a local minimum. Step number 21 out of a maximum of 305 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 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.20D-08 DEPred=-7.95D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.00D-03 DXMaxT set to 7.44D-01 ITU= 0 0 0 0 1 1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 ITU= 0 Eigenvalues --- 0.00217 0.00230 0.00254 0.00291 0.00297 Eigenvalues --- 0.00304 0.00333 0.00379 0.01006 0.01290 Eigenvalues --- 0.01334 0.01398 0.01434 0.01520 0.01576 Eigenvalues --- 0.01623 0.01677 0.01725 0.01803 0.02006 Eigenvalues --- 0.02012 0.02052 0.02077 0.02114 0.02149 Eigenvalues --- 0.02177 0.02255 0.02261 0.02308 0.02817 Eigenvalues --- 0.03460 0.03555 0.03844 0.04165 0.04451 Eigenvalues --- 0.04513 0.04589 0.04981 0.05001 0.05056 Eigenvalues --- 0.05238 0.05347 0.05367 0.05393 0.05397 Eigenvalues --- 0.05428 0.05487 0.05494 0.05537 0.05555 Eigenvalues --- 0.06621 0.09803 0.09842 0.12910 0.13128 Eigenvalues --- 0.14340 0.15315 0.15920 0.15995 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16009 Eigenvalues --- 0.16024 0.16043 0.16101 0.16933 0.17249 Eigenvalues --- 0.17389 0.17590 0.19183 0.22133 0.22281 Eigenvalues --- 0.22938 0.23119 0.23831 0.23973 0.24296 Eigenvalues --- 0.24541 0.24858 0.24892 0.24951 0.25217 Eigenvalues --- 0.25610 0.25727 0.26737 0.28455 0.28697 Eigenvalues --- 0.28889 0.28918 0.29071 0.29100 0.29629 Eigenvalues --- 0.30259 0.31940 0.32508 0.33890 0.33894 Eigenvalues --- 0.33910 0.34035 0.34078 0.34082 0.34087 Eigenvalues --- 0.34107 0.34108 0.34162 0.34165 0.34172 Eigenvalues --- 0.34190 0.34237 0.34339 0.34374 0.34507 Eigenvalues --- 0.34783 0.35248 0.35321 0.35475 0.35489 Eigenvalues --- 0.35749 0.35763 0.36107 0.36518 0.37024 Eigenvalues --- 0.37283 0.37923 0.38918 0.39023 0.39662 Eigenvalues --- 0.41593 0.41765 0.42539 0.43209 0.44152 Eigenvalues --- 0.44589 0.45197 0.46055 0.49054 0.49382 Eigenvalues --- 0.49614 0.68329 0.89030 0.91020 0.95440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.83819027D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05466 0.01468 -0.14538 0.04584 0.03020 Iteration 1 RMS(Cart)= 0.00041575 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63806 -0.00001 0.00001 -0.00002 -0.00002 2.63804 R2 2.63742 0.00001 0.00000 0.00003 0.00004 2.63746 R3 2.73134 0.00000 0.00000 -0.00001 -0.00001 2.73133 R4 2.68745 -0.00001 -0.00001 -0.00002 -0.00003 2.68742 R5 2.73279 0.00000 0.00000 0.00001 0.00001 2.73281 R6 2.62476 0.00000 0.00001 0.00001 0.00002 2.62478 R7 2.73815 0.00000 0.00000 0.00000 0.00000 2.73814 R8 2.76526 0.00000 0.00000 0.00000 0.00000 2.76526 R9 2.71882 -0.00001 -0.00001 -0.00005 -0.00006 2.71876 R10 2.31436 0.00001 0.00000 0.00002 0.00002 2.31438 R11 2.91768 0.00000 0.00000 -0.00001 -0.00001 2.91767 R12 2.06716 0.00000 0.00000 0.00000 0.00000 2.06717 R13 2.06135 0.00000 0.00000 0.00000 0.00000 2.06135 R14 2.90183 0.00000 0.00000 0.00000 0.00000 2.90183 R15 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-3.13793 D140 -0.00289 0.00000 0.00000 -0.00002 -0.00002 -0.00291 D141 -0.00028 0.00000 -0.00001 -0.00020 -0.00021 -0.00049 D142 -3.13610 0.00000 -0.00001 -0.00006 -0.00007 -3.13617 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001753 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-2.424704D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,43) 1.4454 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4221 -DE/DX = 0.0 ! ! R5 R(2,19) 1.4461 -DE/DX = 0.0 ! ! R6 R(3,21) 1.389 -DE/DX = 0.0 ! ! R7 R(3,51) 1.449 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4633 -DE/DX = 0.0 ! ! R9 R(4,51) 1.4387 -DE/DX = 0.0 ! ! R10 R(5,51) 1.2247 -DE/DX = 0.0 ! ! R11 R(6,7) 1.544 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0939 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5356 -DE/DX = 0.0 ! ! R15 R(7,14) 1.5337 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0971 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0982 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0957 -DE/DX = 0.0 ! ! R19 R(10,13) 1.0964 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0971 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0953 -DE/DX = 0.0 ! ! R22 R(14,18) 1.0962 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4332 -DE/DX = 0.0 ! ! R24 R(19,22) 1.231 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4017 -DE/DX = 0.0 ! ! R26 R(20,23) 1.4664 -DE/DX = 0.0 ! ! R27 R(21,36) 1.4463 -DE/DX = 0.0 ! ! R28 R(23,24) 1.5443 -DE/DX = 0.0 ! ! R29 R(23,25) 1.0962 -DE/DX = 0.0 ! ! R30 R(23,26) 1.0917 -DE/DX = 0.0 ! ! R31 R(24,27) 1.5355 -DE/DX = 0.0 ! ! R32 R(24,31) 1.5338 -DE/DX = 0.0 ! ! R33 R(24,32) 1.0953 -DE/DX = 0.0 ! ! R34 R(27,28) 1.0963 -DE/DX = 0.0 ! ! R35 R(27,29) 1.0957 -DE/DX = 0.0 ! ! R36 R(27,30) 1.0985 -DE/DX = 0.0 ! ! R37 R(31,33) 1.0982 -DE/DX = 0.0 ! ! R38 R(31,34) 1.0961 -DE/DX = 0.0 ! ! R39 R(31,35) 1.0955 -DE/DX = 0.0 ! ! R40 R(36,37) 1.387 -DE/DX = 0.0 ! ! R41 R(36,38) 1.7599 -DE/DX = 0.0 ! ! R42 R(37,40) 1.4169 -DE/DX = 0.0 ! ! R43 R(37,41) 1.0805 -DE/DX = 0.0 ! ! R44 R(38,39) 1.7238 -DE/DX = 0.0 ! ! R45 R(39,40) 1.3717 -DE/DX = 0.0 ! ! R46 R(39,52) 1.0822 -DE/DX = 0.0 ! ! R47 R(40,42) 1.0844 -DE/DX = 0.0 ! ! R48 R(43,44) 1.3882 -DE/DX = 0.0 ! ! R49 R(43,49) 1.7627 -DE/DX = 0.0 ! ! R50 R(44,45) 1.4165 -DE/DX = 0.0 ! ! R51 R(44,46) 1.0853 -DE/DX = 0.0 ! ! R52 R(45,47) 1.3703 -DE/DX = 0.0 ! ! R53 R(45,48) 1.0843 -DE/DX = 0.0 ! ! R54 R(47,49) 1.728 -DE/DX = 0.0 ! ! R55 R(47,50) 1.082 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.9431 -DE/DX = 0.0 ! ! A2 A(2,1,43) 125.6348 -DE/DX = 0.0 ! ! A3 A(4,1,43) 127.385 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.4784 -DE/DX = 0.0 ! ! A5 A(1,2,19) 142.4111 -DE/DX = 0.0 ! ! A6 A(3,2,19) 107.9488 -DE/DX = 0.0 ! ! A7 A(2,3,21) 109.6242 -DE/DX = 0.0 ! ! A8 A(2,3,51) 108.1634 -DE/DX = 0.0 ! ! A9 A(21,3,51) 141.9385 -DE/DX = 0.0 ! ! A10 A(1,4,6) 131.0075 -DE/DX = 0.0 ! ! A11 A(1,4,51) 111.3012 -DE/DX = 0.0 ! ! A12 A(6,4,51) 117.3556 -DE/DX = 0.0 ! ! A13 A(4,6,7) 114.3126 -DE/DX = 0.0 ! ! A14 A(4,6,8) 105.735 -DE/DX = 0.0 ! ! A15 A(4,6,9) 109.7008 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.6463 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.7423 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3564 -DE/DX = 0.0 ! ! A19 A(6,7,10) 108.9795 -DE/DX = 0.0 ! ! A20 A(6,7,14) 113.1806 -DE/DX = 0.0 ! ! A21 A(6,7,15) 106.403 -DE/DX = 0.0 ! ! A22 A(10,7,14) 111.3295 -DE/DX = 0.0 ! ! A23 A(10,7,15) 108.1326 -DE/DX = 0.0 ! ! A24 A(14,7,15) 108.582 -DE/DX = 0.0 ! ! A25 A(7,10,11) 111.1971 -DE/DX = 0.0 ! ! A26 A(7,10,12) 110.7821 -DE/DX = 0.0 ! ! A27 A(7,10,13) 111.5065 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.5251 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.903 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.7556 -DE/DX = 0.0 ! ! A31 A(7,14,16) 111.3679 -DE/DX = 0.0 ! ! A32 A(7,14,17) 111.8722 -DE/DX = 0.0 ! ! A33 A(7,14,18) 110.372 -DE/DX = 0.0 ! ! A34 A(16,14,17) 107.8803 -DE/DX = 0.0 ! ! A35 A(16,14,18) 107.6623 -DE/DX = 0.0 ! ! A36 A(17,14,18) 107.5026 -DE/DX = 0.0 ! ! A37 A(2,19,20) 104.4299 -DE/DX = 0.0 ! ! A38 A(2,19,22) 133.3178 -DE/DX = 0.0 ! ! A39 A(20,19,22) 122.188 -DE/DX = 0.0 ! ! A40 A(19,20,21) 110.9571 -DE/DX = 0.0 ! ! A41 A(19,20,23) 118.0294 -DE/DX = 0.0 ! ! A42 A(21,20,23) 129.2322 -DE/DX = 0.0 ! ! A43 A(3,21,20) 106.9637 -DE/DX = 0.0 ! ! A44 A(3,21,36) 128.1692 -DE/DX = 0.0 ! ! A45 A(20,21,36) 124.8644 -DE/DX = 0.0 ! ! A46 A(20,23,24) 114.3864 -DE/DX = 0.0 ! ! A47 A(20,23,25) 106.7592 -DE/DX = 0.0 ! ! A48 A(20,23,26) 108.3519 -DE/DX = 0.0 ! ! A49 A(24,23,25) 107.9249 -DE/DX = 0.0 ! ! A50 A(24,23,26) 111.619 -DE/DX = 0.0 ! ! A51 A(25,23,26) 107.4745 -DE/DX = 0.0 ! ! A52 A(23,24,27) 109.1067 -DE/DX = 0.0 ! ! A53 A(23,24,31) 113.9078 -DE/DX = 0.0 ! ! A54 A(23,24,32) 106.0221 -DE/DX = 0.0 ! ! A55 A(27,24,31) 111.1986 -DE/DX = 0.0 ! ! A56 A(27,24,32) 108.164 -DE/DX = 0.0 ! ! A57 A(31,24,32) 108.1639 -DE/DX = 0.0 ! ! A58 A(24,27,28) 111.5244 -DE/DX = 0.0 ! ! A59 A(24,27,29) 110.7814 -DE/DX = 0.0 ! ! A60 A(24,27,30) 111.3062 -DE/DX = 0.0 ! ! A61 A(28,27,29) 107.7043 -DE/DX = 0.0 ! ! A62 A(28,27,30) 107.8475 -DE/DX = 0.0 ! ! A63 A(29,27,30) 107.4979 -DE/DX = 0.0 ! ! A64 A(24,31,33) 111.6819 -DE/DX = 0.0 ! ! A65 A(24,31,34) 110.3168 -DE/DX = 0.0 ! ! A66 A(24,31,35) 111.8564 -DE/DX = 0.0 ! ! A67 A(33,31,34) 106.9081 -DE/DX = 0.0 ! ! A68 A(33,31,35) 108.2612 -DE/DX = 0.0 ! ! A69 A(34,31,35) 107.6021 -DE/DX = 0.0 ! ! A70 A(21,36,37) 130.3028 -DE/DX = 0.0 ! ! A71 A(21,36,38) 119.8265 -DE/DX = 0.0 ! ! A72 A(37,36,38) 109.8573 -DE/DX = 0.0 ! ! A73 A(36,37,40) 113.6555 -DE/DX = 0.0 ! ! A74 A(36,37,41) 123.2984 -DE/DX = 0.0 ! ! A75 A(40,37,41) 122.9837 -DE/DX = 0.0 ! ! A76 A(36,38,39) 91.6546 -DE/DX = 0.0 ! ! A77 A(38,39,40) 112.2964 -DE/DX = 0.0 ! ! A78 A(38,39,52) 119.7415 -DE/DX = 0.0 ! ! A79 A(40,39,52) 127.9492 -DE/DX = 0.0 ! ! A80 A(37,40,39) 112.5199 -DE/DX = 0.0 ! ! A81 A(37,40,42) 123.705 -DE/DX = 0.0 ! ! A82 A(39,40,42) 123.7728 -DE/DX = 0.0 ! ! A83 A(1,43,44) 124.1435 -DE/DX = 0.0 ! ! A84 A(1,43,49) 126.1141 -DE/DX = 0.0 ! ! A85 A(44,43,49) 109.657 -DE/DX = 0.0 ! ! A86 A(43,44,45) 113.6192 -DE/DX = 0.0 ! ! A87 A(43,44,46) 121.9059 -DE/DX = 0.0 ! ! A88 A(45,44,46) 124.4586 -DE/DX = 0.0 ! ! A89 A(44,45,47) 113.0005 -DE/DX = 0.0 ! ! A90 A(44,45,48) 123.5536 -DE/DX = 0.0 ! ! A91 A(47,45,48) 123.446 -DE/DX = 0.0 ! ! A92 A(45,47,49) 111.8627 -DE/DX = 0.0 ! ! A93 A(45,47,50) 128.5134 -DE/DX = 0.0 ! ! A94 A(49,47,50) 119.6229 -DE/DX = 0.0 ! ! A95 A(43,49,47) 91.8596 -DE/DX = 0.0 ! ! A96 A(3,51,4) 104.1009 -DE/DX = 0.0 ! ! A97 A(3,51,5) 133.4629 -DE/DX = 0.0 ! ! A98 A(4,51,5) 122.4182 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 1.1676 -DE/DX = 0.0 ! ! D2 D(4,1,2,19) 175.629 -DE/DX = 0.0 ! ! D3 D(43,1,2,3) -176.7488 -DE/DX = 0.0 ! ! D4 D(43,1,2,19) -2.2874 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 172.2114 -DE/DX = 0.0 ! ! D6 D(2,1,4,51) -0.8189 -DE/DX = 0.0 ! ! D7 D(43,1,4,6) -9.9198 -DE/DX = 0.0 ! ! D8 D(43,1,4,51) 177.0499 -DE/DX = 0.0 ! ! D9 D(2,1,43,44) -9.9553 -DE/DX = 0.0 ! ! D10 D(2,1,43,49) 166.331 -DE/DX = 0.0 ! ! D11 D(4,1,43,44) 172.5534 -DE/DX = 0.0 ! ! D12 D(4,1,43,49) -11.1603 -DE/DX = 0.0 ! ! D13 D(1,2,3,21) 174.2658 -DE/DX = 0.0 ! ! D14 D(1,2,3,51) -1.0904 -DE/DX = 0.0 ! ! D15 D(19,2,3,21) -2.186 -DE/DX = 0.0 ! ! D16 D(19,2,3,51) -177.5423 -DE/DX = 0.0 ! ! D17 D(1,2,19,20) -171.7451 -DE/DX = 0.0 ! ! D18 D(1,2,19,22) 11.2287 -DE/DX = 0.0 ! ! D19 D(3,2,19,20) 2.7663 -DE/DX = 0.0 ! ! D20 D(3,2,19,22) -174.2599 -DE/DX = 0.0 ! ! D21 D(2,3,21,20) 0.6323 -DE/DX = 0.0 ! ! D22 D(2,3,21,36) -178.7836 -DE/DX = 0.0 ! ! D23 D(51,3,21,20) 173.4644 -DE/DX = 0.0 ! ! D24 D(51,3,21,36) -5.9515 -DE/DX = 0.0 ! ! D25 D(2,3,51,4) 0.5589 -DE/DX = 0.0 ! ! D26 D(2,3,51,5) -177.8684 -DE/DX = 0.0 ! ! D27 D(21,3,51,4) -172.3358 -DE/DX = 0.0 ! ! D28 D(21,3,51,5) 9.2368 -DE/DX = 0.0 ! ! D29 D(1,4,6,7) -95.8263 -DE/DX = 0.0 ! ! D30 D(1,4,6,8) 144.7155 -DE/DX = 0.0 ! ! D31 D(1,4,6,9) 29.2428 -DE/DX = 0.0 ! ! D32 D(51,4,6,7) 76.8607 -DE/DX = 0.0 ! ! D33 D(51,4,6,8) -42.5974 -DE/DX = 0.0 ! ! D34 D(51,4,6,9) -158.0702 -DE/DX = 0.0 ! ! D35 D(1,4,51,3) 0.1563 -DE/DX = 0.0 ! ! D36 D(1,4,51,5) 178.8041 -DE/DX = 0.0 ! ! D37 D(6,4,51,3) -173.9261 -DE/DX = 0.0 ! ! D38 D(6,4,51,5) 4.7218 -DE/DX = 0.0 ! ! D39 D(4,6,7,10) -173.9797 -DE/DX = 0.0 ! ! D40 D(4,6,7,14) 61.57 -DE/DX = 0.0 ! ! D41 D(4,6,7,15) -57.6002 -DE/DX = 0.0 ! ! D42 D(8,6,7,10) -56.1714 -DE/DX = 0.0 ! ! D43 D(8,6,7,14) 179.3782 -DE/DX = 0.0 ! ! D44 D(8,6,7,15) 60.2081 -DE/DX = 0.0 ! ! D45 D(9,6,7,10) 61.5034 -DE/DX = 0.0 ! ! D46 D(9,6,7,14) -62.9469 -DE/DX = 0.0 ! ! D47 D(9,6,7,15) 177.883 -DE/DX = 0.0 ! ! D48 D(6,7,10,11) -63.4397 -DE/DX = 0.0 ! ! D49 D(6,7,10,12) 177.0467 -DE/DX = 0.0 ! ! D50 D(6,7,10,13) 57.038 -DE/DX = 0.0 ! ! D51 D(14,7,10,11) 62.0928 -DE/DX = 0.0 ! ! D52 D(14,7,10,12) -57.4208 -DE/DX = 0.0 ! ! D53 D(14,7,10,13) -177.4294 -DE/DX = 0.0 ! ! D54 D(15,7,10,11) -178.7082 -DE/DX = 0.0 ! ! D55 D(15,7,10,12) 61.7782 -DE/DX = 0.0 ! ! D56 D(15,7,10,13) -58.2305 -DE/DX = 0.0 ! ! D57 D(6,7,14,16) 63.374 -DE/DX = 0.0 ! ! D58 D(6,7,14,17) -57.445 -DE/DX = 0.0 ! ! D59 D(6,7,14,18) -177.0995 -DE/DX = 0.0 ! ! D60 D(10,7,14,16) -59.7881 -DE/DX = 0.0 ! ! D61 D(10,7,14,17) 179.3929 -DE/DX = 0.0 ! ! D62 D(10,7,14,18) 59.7384 -DE/DX = 0.0 ! ! D63 D(15,7,14,16) -178.7187 -DE/DX = 0.0 ! ! D64 D(15,7,14,17) 60.4623 -DE/DX = 0.0 ! ! D65 D(15,7,14,18) -59.1922 -DE/DX = 0.0 ! ! D66 D(2,19,20,21) -2.4656 -DE/DX = 0.0 ! ! D67 D(2,19,20,23) -168.6722 -DE/DX = 0.0 ! ! D68 D(22,19,20,21) 174.9782 -DE/DX = 0.0 ! ! D69 D(22,19,20,23) 8.7715 -DE/DX = 0.0 ! ! D70 D(19,20,21,3) 1.1973 -DE/DX = 0.0 ! ! D71 D(19,20,21,36) -179.3624 -DE/DX = 0.0 ! ! D72 D(23,20,21,3) 165.4319 -DE/DX = 0.0 ! ! D73 D(23,20,21,36) -15.1278 -DE/DX = 0.0 ! ! D74 D(19,20,23,24) -74.1655 -DE/DX = 0.0 ! ! D75 D(19,20,23,25) 45.1374 -DE/DX = 0.0 ! ! D76 D(19,20,23,26) 160.624 -DE/DX = 0.0 ! ! D77 D(21,20,23,24) 122.5393 -DE/DX = 0.0 ! ! D78 D(21,20,23,25) -118.1578 -DE/DX = 0.0 ! ! D79 D(21,20,23,26) -2.6712 -DE/DX = 0.0 ! ! D80 D(3,21,36,37) 155.2418 -DE/DX = 0.0 ! ! D81 D(3,21,36,38) -23.28 -DE/DX = 0.0 ! ! D82 D(20,21,36,37) -24.0773 -DE/DX = 0.0 ! ! D83 D(20,21,36,38) 157.4009 -DE/DX = 0.0 ! ! D84 D(20,23,24,27) 173.3925 -DE/DX = 0.0 ! ! D85 D(20,23,24,31) -61.7062 -DE/DX = 0.0 ! ! D86 D(20,23,24,32) 57.1147 -DE/DX = 0.0 ! ! D87 D(25,23,24,27) 54.747 -DE/DX = 0.0 ! ! D88 D(25,23,24,31) 179.6484 -DE/DX = 0.0 ! ! D89 D(25,23,24,32) -61.5307 -DE/DX = 0.0 ! ! D90 D(26,23,24,27) -63.1366 -DE/DX = 0.0 ! ! D91 D(26,23,24,31) 61.7647 -DE/DX = 0.0 ! ! D92 D(26,23,24,32) -179.4143 -DE/DX = 0.0 ! ! D93 D(23,24,27,28) -57.1532 -DE/DX = 0.0 ! ! D94 D(23,24,27,29) -177.1085 -DE/DX = 0.0 ! ! D95 D(23,24,27,30) 63.3409 -DE/DX = 0.0 ! ! D96 D(31,24,27,28) 176.3786 -DE/DX = 0.0 ! ! D97 D(31,24,27,29) 56.4234 -DE/DX = 0.0 ! ! D98 D(31,24,27,30) -63.1273 -DE/DX = 0.0 ! ! D99 D(32,24,27,28) 57.7491 -DE/DX = 0.0 ! ! D100 D(32,24,27,29) -62.2062 -DE/DX = 0.0 ! ! D101 D(32,24,27,30) 178.2432 -DE/DX = 0.0 ! ! D102 D(23,24,31,33) -70.2614 -DE/DX = 0.0 ! ! D103 D(23,24,31,34) 170.9913 -DE/DX = 0.0 ! ! D104 D(23,24,31,35) 51.2588 -DE/DX = 0.0 ! ! D105 D(27,24,31,33) 53.5161 -DE/DX = 0.0 ! ! D106 D(27,24,31,34) -65.2312 -DE/DX = 0.0 ! ! D107 D(27,24,31,35) 175.0363 -DE/DX = 0.0 ! ! D108 D(32,24,31,33) 172.1457 -DE/DX = 0.0 ! ! D109 D(32,24,31,34) 53.3984 -DE/DX = 0.0 ! ! D110 D(32,24,31,35) -66.3341 -DE/DX = 0.0 ! ! D111 D(21,36,37,40) -179.3615 -DE/DX = 0.0 ! ! D112 D(21,36,37,41) -2.1598 -DE/DX = 0.0 ! ! D113 D(38,36,37,40) -0.725 -DE/DX = 0.0 ! ! D114 D(38,36,37,41) 176.4767 -DE/DX = 0.0 ! ! D115 D(21,36,38,39) 179.883 -DE/DX = 0.0 ! ! D116 D(37,36,38,39) 1.0816 -DE/DX = 0.0 ! ! D117 D(36,37,40,39) -0.162 -DE/DX = 0.0 ! ! D118 D(36,37,40,42) 179.3058 -DE/DX = 0.0 ! ! D119 D(41,37,40,39) -177.3737 -DE/DX = 0.0 ! ! D120 D(41,37,40,42) 2.0941 -DE/DX = 0.0 ! ! D121 D(36,38,39,40) -1.2018 -DE/DX = 0.0 ! ! D122 D(36,38,39,52) -179.9953 -DE/DX = 0.0 ! ! D123 D(38,39,40,37) 1.0045 -DE/DX = 0.0 ! ! D124 D(38,39,40,42) -178.4629 -DE/DX = 0.0 ! ! D125 D(52,39,40,37) 179.6759 -DE/DX = 0.0 ! ! D126 D(52,39,40,42) 0.2086 -DE/DX = 0.0 ! ! D127 D(1,43,44,45) 177.1503 -DE/DX = 0.0 ! ! D128 D(1,43,44,46) -1.4386 -DE/DX = 0.0 ! ! D129 D(49,43,44,45) 0.3355 -DE/DX = 0.0 ! ! D130 D(49,43,44,46) -178.2535 -DE/DX = 0.0 ! ! D131 D(1,43,49,47) -176.9187 -DE/DX = 0.0 ! ! D132 D(44,43,49,47) -0.182 -DE/DX = 0.0 ! ! D133 D(43,44,45,47) -0.3608 -DE/DX = 0.0 ! ! D134 D(43,44,45,48) 179.6479 -DE/DX = 0.0 ! ! D135 D(46,44,45,47) 178.1864 -DE/DX = 0.0 ! ! D136 D(46,44,45,48) -1.8049 -DE/DX = 0.0 ! ! D137 D(44,45,47,49) 0.2108 -DE/DX = 0.0 ! ! D138 D(44,45,47,50) 179.8432 -DE/DX = 0.0 ! ! D139 D(48,45,47,49) -179.7979 -DE/DX = 0.0 ! ! D140 D(48,45,47,50) -0.1655 -DE/DX = 0.0 ! ! D141 D(45,47,49,43) -0.0163 -DE/DX = 0.0 ! ! D142 D(50,47,49,43) -179.6854 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C22H24N2O2S2 Framework group C1[X(C22H24N2O2S2)] Deg. of freedom 150 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656175 0.403837 -0.154935 2 6 0 -0.302376 0.613199 0.113801 3 6 0 0.407864 -0.608036 -0.049331 4 7 0 -1.805625 -0.949779 -0.460332 5 8 0 -0.443004 -2.840496 -0.626336 6 6 0 -3.005953 -1.759251 -0.673045 7 6 0 -3.482764 -2.529838 0.577032 8 1 0 -2.742159 -2.482463 -1.450210 9 1 0 -3.806314 -1.133014 -1.069448 10 6 0 -4.648384 -3.448552 0.182939 11 1 0 -5.512968 -2.866734 -0.163384 12 1 0 -4.976321 -4.049315 1.038561 13 1 0 -4.362800 -4.138255 -0.620020 14 6 0 -3.866725 -1.610419 1.742974 15 1 0 -2.642043 -3.160689 0.891483 16 1 0 -4.721247 -0.972804 1.484559 17 1 0 -3.037785 -0.958332 2.038481 18 1 0 -4.148115 -2.204164 2.620494 19 6 0 0.658327 1.650109 0.419037 20 7 0 1.928714 0.989552 0.356658 21 6 0 1.770450 -0.377415 0.089927 22 8 0 0.550457 2.835952 0.731243 23 6 0 3.103310 1.705435 0.864725 24 6 0 3.604561 2.841104 -0.053951 25 1 0 2.812048 2.150550 1.823200 26 1 0 3.889433 0.975649 1.067617 27 6 0 4.723240 3.610730 0.662937 28 1 0 4.384198 4.008282 1.626737 29 1 0 5.064625 4.456203 0.055250 30 1 0 5.593115 2.966988 0.851518 31 6 0 4.058675 2.365122 -1.439527 32 1 0 2.754866 3.519266 -0.187422 33 1 0 4.993573 1.791565 -1.385215 34 1 0 4.249085 3.223915 -2.093421 35 1 0 3.300633 1.740783 -1.924951 36 6 0 2.854071 -1.328540 -0.023256 37 6 0 4.188936 -1.133549 -0.345493 38 16 0 2.545271 -3.041928 0.233765 39 6 0 4.197355 -3.435186 -0.062106 40 6 0 4.948639 -2.329333 -0.369023 41 1 0 4.602542 -0.168775 -0.601469 42 1 0 6.004845 -2.366550 -0.611843 43 6 0 -2.681351 1.422696 -0.158628 44 6 0 -2.492369 2.719833 0.298408 45 6 0 -3.627342 3.550937 0.132700 46 1 0 -1.546510 3.048432 0.716922 47 6 0 -4.683118 2.904538 -0.454883 48 1 0 -3.658519 4.590764 0.438530 49 16 0 -4.309375 1.256050 -0.813560 50 1 0 -5.663116 3.295272 -0.695207 51 6 0 -0.543464 -1.638734 -0.412837 52 1 0 4.520907 -4.466702 -0.012380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2154899 0.1138035 0.0786081 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.92020 -88.91373 -19.12219 -19.12140 -14.38157 Alpha occ. eigenvalues -- -14.38135 -10.28853 -10.28828 -10.26578 -10.26171 Alpha occ. eigenvalues -- -10.23667 -10.23583 -10.22825 -10.22353 -10.22307 Alpha occ. eigenvalues -- -10.22236 -10.20486 -10.20174 -10.20121 -10.19767 Alpha occ. eigenvalues -- -10.18990 -10.18980 -10.18391 -10.18334 -10.17657 Alpha occ. eigenvalues -- -10.17609 -10.17485 -10.17105 -7.98099 -7.97410 Alpha occ. eigenvalues -- -5.94513 -5.94140 -5.93824 -5.93792 -5.93434 Alpha occ. eigenvalues -- -5.93117 -1.03996 -1.03484 -0.96846 -0.95842 Alpha occ. eigenvalues -- -0.88829 -0.88657 -0.83910 -0.81010 -0.78299 Alpha occ. eigenvalues -- -0.77525 -0.76144 -0.74360 -0.74229 -0.72483 Alpha occ. eigenvalues -- -0.69760 -0.68592 -0.68275 -0.67608 -0.66475 Alpha occ. eigenvalues -- -0.60518 -0.60014 -0.58298 -0.57310 -0.56762 Alpha occ. eigenvalues -- -0.56451 -0.55678 -0.54514 -0.52650 -0.52220 Alpha occ. eigenvalues -- -0.49617 -0.48524 -0.47408 -0.46868 -0.46124 Alpha occ. eigenvalues -- -0.45675 -0.45052 -0.44498 -0.43687 -0.42591 Alpha occ. eigenvalues -- -0.42179 -0.41802 -0.41326 -0.40819 -0.40373 Alpha occ. eigenvalues -- -0.40164 -0.40128 -0.39688 -0.39275 -0.39052 Alpha occ. eigenvalues -- -0.38667 -0.38348 -0.38094 -0.37672 -0.37560 Alpha occ. eigenvalues -- -0.37078 -0.35199 -0.34997 -0.34754 -0.34320 Alpha occ. eigenvalues -- -0.33856 -0.33760 -0.33197 -0.32741 -0.31966 Alpha occ. eigenvalues -- -0.31892 -0.26682 -0.26149 -0.25767 -0.25187 Alpha occ. eigenvalues -- -0.24941 -0.24621 -0.24172 -0.18311 Alpha virt. eigenvalues -- -0.09045 -0.03663 0.00003 0.02007 0.02238 Alpha virt. eigenvalues -- 0.02961 0.05771 0.06196 0.07776 0.08150 Alpha virt. eigenvalues -- 0.09301 0.09517 0.10528 0.10820 0.12195 Alpha virt. eigenvalues -- 0.12417 0.13268 0.13503 0.13944 0.14646 Alpha virt. eigenvalues -- 0.14820 0.15043 0.15422 0.15484 0.16105 Alpha virt. eigenvalues -- 0.16434 0.16767 0.17338 0.17711 0.17935 Alpha virt. eigenvalues -- 0.18376 0.18858 0.18965 0.19833 0.20135 Alpha virt. eigenvalues -- 0.20578 0.20709 0.21802 0.22339 0.22646 Alpha virt. eigenvalues -- 0.23076 0.23316 0.23725 0.24684 0.24969 Alpha virt. eigenvalues -- 0.25665 0.25986 0.26402 0.27747 0.28574 Alpha virt. eigenvalues -- 0.29631 0.29710 0.30101 0.32106 0.32398 Alpha virt. eigenvalues -- 0.34144 0.34614 0.35082 0.36824 0.37429 Alpha virt. eigenvalues -- 0.38429 0.39398 0.41051 0.42276 0.43410 Alpha virt. eigenvalues -- 0.43936 0.45106 0.45623 0.46970 0.47307 Alpha virt. eigenvalues -- 0.48564 0.49351 0.50006 0.50773 0.50999 Alpha virt. eigenvalues -- 0.51152 0.51726 0.52115 0.52379 0.53719 Alpha virt. eigenvalues -- 0.54184 0.54542 0.55174 0.55568 0.56173 Alpha virt. eigenvalues -- 0.56882 0.57451 0.58083 0.58515 0.59319 Alpha virt. eigenvalues -- 0.60087 0.60296 0.61030 0.61295 0.62215 Alpha virt. eigenvalues -- 0.62965 0.63206 0.63458 0.64426 0.64648 Alpha virt. eigenvalues -- 0.65087 0.66293 0.67163 0.67485 0.68794 Alpha virt. eigenvalues -- 0.69383 0.69875 0.70487 0.71039 0.71821 Alpha virt. eigenvalues -- 0.72261 0.72512 0.73118 0.73800 0.73895 Alpha virt. eigenvalues -- 0.75489 0.77864 0.78191 0.78435 0.79279 Alpha virt. eigenvalues -- 0.79665 0.81139 0.81779 0.82136 0.82200 Alpha virt. eigenvalues -- 0.83334 0.83662 0.83949 0.84299 0.84849 Alpha virt. eigenvalues -- 0.85267 0.85767 0.86256 0.86575 0.86788 Alpha virt. eigenvalues -- 0.87511 0.88083 0.88674 0.89258 0.89434 Alpha virt. eigenvalues -- 0.90460 0.90922 0.91249 0.91375 0.92556 Alpha virt. eigenvalues -- 0.92771 0.93230 0.93733 0.93876 0.94636 Alpha virt. eigenvalues -- 0.94811 0.95806 0.96334 0.96818 0.97444 Alpha virt. eigenvalues -- 0.97867 0.98364 0.98715 0.99671 1.00306 Alpha virt. eigenvalues -- 1.00773 1.01727 1.01862 1.02251 1.03000 Alpha virt. eigenvalues -- 1.03268 1.04390 1.05031 1.06300 1.07099 Alpha virt. eigenvalues -- 1.07868 1.08140 1.09566 1.10495 1.11028 Alpha virt. eigenvalues -- 1.12050 1.12877 1.13945 1.16093 1.17440 Alpha virt. eigenvalues -- 1.18221 1.19569 1.23565 1.24062 1.25339 Alpha virt. eigenvalues -- 1.25642 1.26878 1.27857 1.29612 1.31061 Alpha virt. eigenvalues -- 1.31809 1.33468 1.34815 1.35559 1.36210 Alpha virt. eigenvalues -- 1.37062 1.38040 1.39563 1.40359 1.40927 Alpha virt. eigenvalues -- 1.41436 1.44158 1.44726 1.44965 1.46254 Alpha virt. eigenvalues -- 1.47340 1.48545 1.50013 1.50729 1.51936 Alpha virt. eigenvalues -- 1.53104 1.54484 1.55754 1.57177 1.58954 Alpha virt. eigenvalues -- 1.61944 1.61984 1.62472 1.65350 1.65589 Alpha virt. eigenvalues -- 1.67528 1.68287 1.72204 1.73317 1.74133 Alpha virt. eigenvalues -- 1.75625 1.75960 1.77365 1.77977 1.78197 Alpha virt. eigenvalues -- 1.79256 1.79816 1.81063 1.81413 1.81705 Alpha virt. eigenvalues -- 1.82731 1.84100 1.85717 1.85828 1.85995 Alpha virt. eigenvalues -- 1.87717 1.89022 1.89414 1.90893 1.91286 Alpha virt. eigenvalues -- 1.91350 1.92861 1.93827 1.94994 1.95424 Alpha virt. eigenvalues -- 1.96478 1.97106 1.97768 1.98929 2.00163 Alpha virt. eigenvalues -- 2.00358 2.00794 2.02305 2.02793 2.03248 Alpha virt. eigenvalues -- 2.03834 2.05494 2.05826 2.08726 2.10353 Alpha virt. eigenvalues -- 2.10545 2.11398 2.12077 2.13421 2.14930 Alpha virt. eigenvalues -- 2.15864 2.17473 2.17867 2.18114 2.20121 Alpha virt. eigenvalues -- 2.21702 2.22434 2.23686 2.23907 2.24947 Alpha virt. eigenvalues -- 2.25179 2.25240 2.25635 2.26077 2.26300 Alpha virt. eigenvalues -- 2.26933 2.29537 2.30391 2.30655 2.32924 Alpha virt. eigenvalues -- 2.33635 2.34481 2.37153 2.37306 2.40008 Alpha virt. eigenvalues -- 2.41344 2.41703 2.44116 2.45362 2.46497 Alpha virt. eigenvalues -- 2.47357 2.49294 2.49514 2.50481 2.52389 Alpha virt. eigenvalues -- 2.54745 2.54972 2.55591 2.58033 2.60313 Alpha virt. eigenvalues -- 2.62064 2.63023 2.63441 2.64956 2.67590 Alpha virt. eigenvalues -- 2.68930 2.70843 2.71657 2.73928 2.74519 Alpha virt. eigenvalues -- 2.77349 2.77657 2.79077 2.79924 2.82151 Alpha virt. eigenvalues -- 2.86542 2.88415 2.93748 2.95210 2.97324 Alpha virt. eigenvalues -- 2.99094 3.00783 3.05328 3.09327 3.12527 Alpha virt. eigenvalues -- 3.23251 3.24526 3.31417 3.44198 3.94756 Alpha virt. eigenvalues -- 3.95338 4.05033 4.06477 4.09036 4.10489 Alpha virt. eigenvalues -- 4.11191 4.11570 4.12076 4.14488 4.20718 Alpha virt. eigenvalues -- 4.22189 4.23990 4.28807 4.29502 4.30024 Alpha virt. eigenvalues -- 4.30793 4.40690 4.41587 4.42941 4.45288 Alpha virt. eigenvalues -- 4.53001 4.58738 4.61279 4.65261 4.68902 Alpha virt. eigenvalues -- 4.86165 4.95476 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.355082 2 C -0.056811 3 C -0.081786 4 N -0.601760 5 O -0.523923 6 C -0.161827 7 C -0.078412 8 H 0.179196 9 H 0.164964 10 C -0.450265 11 H 0.139488 12 H 0.147877 13 H 0.149670 14 C -0.456390 15 H 0.158806 16 H 0.148586 17 H 0.154018 18 H 0.144672 19 C 0.559884 20 N -0.589003 21 C 0.346475 22 O -0.540273 23 C -0.144034 24 C -0.086445 25 H 0.167309 26 H 0.153210 27 C -0.450147 28 H 0.149462 29 H 0.148137 30 H 0.135161 31 C -0.455699 32 H 0.171655 33 H 0.139140 34 H 0.148185 35 H 0.156604 36 C -0.209242 37 C -0.109966 38 S 0.340381 39 C -0.343060 40 C -0.109697 41 H 0.156297 42 H 0.146618 43 C -0.205731 44 C -0.123594 45 C -0.108501 46 H 0.217530 47 C -0.343981 48 H 0.153648 49 S 0.273509 50 H 0.180698 51 C 0.565287 52 H 0.178994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.355082 2 C -0.056811 3 C -0.081786 4 N -0.601760 5 O -0.523923 6 C 0.182334 7 C 0.080394 10 C -0.013231 14 C -0.009114 19 C 0.559884 20 N -0.589003 21 C 0.346475 22 O -0.540273 23 C 0.176485 24 C 0.085210 27 C -0.017387 31 C -0.011770 36 C -0.209242 37 C 0.046331 38 S 0.340381 39 C -0.164066 40 C 0.036921 43 C -0.205731 44 C 0.093936 45 C 0.045147 47 C -0.163283 49 S 0.273509 51 C 0.565287 Electronic spatial extent (au): = 13394.2689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3797 Y= 0.6434 Z= 0.0160 Tot= 0.7473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.4359 YY= -177.0427 ZZ= -181.3760 XY= -8.4721 XZ= 0.8240 YZ= -3.3929 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.1823 YY= -9.4245 ZZ= -13.7578 XY= -8.4721 XZ= 0.8240 YZ= -3.3929 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.1008 YYY= -0.5261 ZZZ= 3.6801 XYY= -2.8632 XXY= 5.9485 XXZ= -21.6058 XZZ= -3.4530 YZZ= -0.5926 YYZ= 4.9405 XYZ= 3.7771 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10806.6387 YYYY= -5678.2897 ZZZZ= -711.6411 XXXY= -377.9266 XXXZ= 37.3826 YYYX= -292.4724 YYYZ= -31.3979 ZZZX= 14.2179 ZZZY= 15.7259 XXYY= -2518.6640 XXZZ= -2117.0953 YYZZ= -1121.8237 XXYZ= -14.0948 YYXZ= -19.4082 ZZXY= 58.2276 N-N= 2.964956080964D+03 E-N=-1.040510480000D+04 KE= 1.895884382045D+03 1\1\GINC-DYN-191-227\FOpt\RB3LYP\6-31G(d)\C22H24N2O2S2\JOHN\30-Jan-201 6\0\\#n B3LYP/6-31G(d) Opt\\DPP monomer h-bond, h-bond second attempt\ \0,1\C,-1.714668139,0.3146236665,-0.2203920341\C,-0.3609301425,0.53181 14252,0.0423768747\C,0.3499812487,-0.6929106115,-0.0885046915\N,-1.863 4009098,-1.0466954828,-0.4897744204\O,-0.4997213848,-2.9403656806,-0.6 059410012\C,-3.0633069253,-1.8622087459,-0.6806736772\C,-3.5393912816, -2.5996701611,0.5894994669\H,-2.7992683213,-2.605610771,-1.4384634418\ H,-3.8641196301,-1.2471558251,-1.0933417045\C,-4.7045656555,-3.5291747 758,0.2201712752\H,-5.5695645758,-2.9572349923,-0.1412425559\H,-5.0319 627952,-4.1072393003,1.0914915811\H,-4.4187624647,-4.2397503008,-0.564 2970189\C,-3.9236237573,-1.6498964325,1.7307582431\H,-2.6982338421,-3. 2214838558,0.9203563106\H,-4.7785730851,-1.0198439781,1.4557418416\H,- 3.0949951993,-0.9897313459,2.0086822408\H,-4.2044727147,-2.2203388099, 2.6237728429\C,0.5992392808,1.5769967669,0.319796066\N,1.869995771,0.9 157483598,0.2746406154\C,1.7124646183,-0.457897775,0.0442663191\O,0.49 07519831,2.7706352578,0.6004925032\C,3.0442900591,1.6455179538,0.76327 60924\C,3.5446764165,2.7567296437,-0.1852938433\H,2.7529852848,2.11570 98636,1.7096882988\H,3.8308820544,0.9218162944,0.9852479975\C,4.663069 3822,3.5457257782,0.510679369\H,4.3240127651,3.9684844747,1.4636864529 \H,5.0038274466,4.3749929196,-0.1192816403\H,5.533359373,2.9077065372, 0.7160445816\C,3.9987552569,2.2444568484,-1.5578781482\H,2.6945582207, 3.4306289184,-0.3364858467\H,4.9339983395,1.6730764827,-1.4886094946\H ,4.1885206175,3.0857278965,-2.2343463358\H,3.2409671681,1.6070374442,- 2.0264044222\C,2.7966120411,-1.4110660612,-0.0439307467\C,4.1312909563 ,-1.2239175318,-0.3715417186\S,2.4888631365,-3.1172184077,0.2584798439 \C,4.1411081031,-3.5172310072,-0.027261717\C,4.8916818997,-2.419468857 9,-0.3635559727\H,4.5442798793,-0.2660282177,-0.6530942683\H,5.9478553 345,-2.4625019792,-0.6055574994\C,-2.7404348942,1.3324387966,-0.250838 8494\C,-2.5521034362,2.6413401883,0.171615864\C,-3.6875948769,3.467110 0291,-0.0157865986\H,-1.6063412996,2.9814574568,0.5810477564\C,-4.7431 279554,2.8047604028,-0.5857802079\H,-3.7193066734,4.5146584684,0.26238 65112\S,-4.3685090595,1.1475608814,-0.9007348116\H,-5.7234066789,3.188 4260349,-0.8361405442\C,-0.6008306338,-1.7334250702,-0.4243412004\H,4. 4652696052,-4.5468814326,0.0497055631\\Version=EM64M-G09RevD.01\State= 1-A\HF=-1909.1283575\RMSD=7.724e-09\RMSF=6.525e-06\Dipole=0.1492562,0. 2533025,-0.000456\Quadrupole=17.2430285,-7.149996,-10.0930325,-6.26697 16,0.7743076,-2.6023938\PG=C01 [X(C22H24N2O2S2)]\\@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 3 hours 37 minutes 15.6 seconds. File lengths (MBytes): RWF= 142 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 30 19:46:02 2016.